----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:22:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.894876072830560 0.000000000000000 0.000000000000000 b -3.947438036415280 6.837163238801189 0.000000000000000 c 0.000000000000000 0.000000000000000 4.379214130000000 Atomic positions (fractional): *1 Br 0.91440090328164 0.61474044544013 0.75000000000000 79.904 2 Br 0.29966045784151 0.91440090328164 0.25000000000000 79.904 3 Br 0.08559909671836 0.38525955455987 0.25000000000000 79.904 4 Br 0.70033954215849 0.08559909671836 0.75000000000000 79.904 5 Br 0.38525955455987 0.29966045784151 0.75000000000000 79.904 6 Br 0.61474044544013 0.70033954215849 0.25000000000000 79.904 *7 Pr 0.33333333333333 0.66666666666667 0.75000000000000 140.908 8 Pr 0.66666666666667 0.33333333333333 0.25000000000000 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.894876072830560 0.000000000000000 0.000000000000000 b -3.947438036415280 6.837163238801189 0.000000000000000 c 0.000000000000000 0.000000000000000 4.379214130000000 Atomic positions (fractional): *1 Br 0.91440090328164 0.61474044544013 0.75000000000000 79.904 > 1 2 Br 0.29966045784151 0.91440090328164 0.25000000000000 79.904 > 2 3 Br 0.08559909671836 0.38525955455987 0.25000000000000 79.904 > 3 4 Br 0.70033954215849 0.08559909671836 0.75000000000000 79.904 > 4 5 Br 0.38525955455987 0.29966045784151 0.75000000000000 79.904 > 5 6 Br 0.61474044544013 0.70033954215849 0.25000000000000 79.904 > 6 *7 Pr 0.33333333333333 0.66666666666667 0.75000000000000 140.908 > 7 8 Pr 0.66666666666667 0.33333333333333 0.25000000000000 140.908 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.789752145661121 0.000000000000000 0.000000000000000 b -7.894876072830560 13.674326477602378 0.000000000000000 c 0.000000000000000 0.000000000000000 17.516856520000001 Atomic positions (fractional): *1 Br 0.45720045164082 0.30737022272006 0.18750000000000 79.904 > 1 2 Br 0.95720045164082 0.30737022272006 0.18750000000000 79.904 > 1 3 Br 0.45720045164082 0.80737022272006 0.18750000000000 79.904 > 1 4 Br 0.95720045164082 0.80737022272006 0.18750000000000 79.904 > 1 5 Br 0.45720045164082 0.30737022272006 0.43750000000000 79.904 > 1 6 Br 0.95720045164082 0.30737022272006 0.43750000000000 79.904 > 1 7 Br 0.45720045164082 0.80737022272006 0.43750000000000 79.904 > 1 8 Br 0.95720045164082 0.80737022272006 0.43750000000000 79.904 > 1 9 Br 0.45720045164082 0.30737022272006 0.68750000000000 79.904 > 1 10 Br 0.95720045164082 0.30737022272006 0.68750000000000 79.904 > 1 11 Br 0.45720045164082 0.80737022272006 0.68750000000000 79.904 > 1 12 Br 0.95720045164082 0.80737022272006 0.68750000000000 79.904 > 1 13 Br 0.45720045164082 0.30737022272006 0.93750000000000 79.904 > 1 14 Br 0.95720045164082 0.30737022272006 0.93750000000000 79.904 > 1 15 Br 0.45720045164082 0.80737022272006 0.93750000000000 79.904 > 1 16 Br 0.95720045164082 0.80737022272006 0.93750000000000 79.904 > 1 17 Br 0.14983022892076 0.45720045164082 0.06250000000000 79.904 > 2 18 Br 0.64983022892076 0.45720045164082 0.06250000000000 79.904 > 2 19 Br 0.14983022892076 0.95720045164082 0.06250000000000 79.904 > 2 20 Br 0.64983022892076 0.95720045164082 0.06250000000000 79.904 > 2 21 Br 0.14983022892076 0.45720045164082 0.31250000000000 79.904 > 2 22 Br 0.64983022892076 0.45720045164082 0.31250000000000 79.904 > 2 23 Br 0.14983022892076 0.95720045164082 0.31250000000000 79.904 > 2 24 Br 0.64983022892076 0.95720045164082 0.31250000000000 79.904 > 2 25 Br 0.14983022892076 0.45720045164082 0.56250000000000 79.904 > 2 26 Br 0.64983022892076 0.45720045164082 0.56250000000000 79.904 > 2 27 Br 0.14983022892076 0.95720045164082 0.56250000000000 79.904 > 2 28 Br 0.64983022892076 0.95720045164082 0.56250000000000 79.904 > 2 29 Br 0.14983022892076 0.45720045164082 0.81250000000000 79.904 > 2 30 Br 0.64983022892076 0.45720045164082 0.81250000000000 79.904 > 2 31 Br 0.14983022892076 0.95720045164082 0.81250000000000 79.904 > 2 32 Br 0.64983022892076 0.95720045164082 0.81250000000000 79.904 > 2 33 Br 0.04279954835918 0.19262977727994 0.06250000000000 79.904 > 3 34 Br 0.54279954835918 0.19262977727994 0.06250000000000 79.904 > 3 35 Br 0.04279954835918 0.69262977727994 0.06250000000000 79.904 > 3 36 Br 0.54279954835918 0.69262977727994 0.06250000000000 79.904 > 3 37 Br 0.04279954835918 0.19262977727994 0.31250000000000 79.904 > 3 38 Br 0.54279954835918 0.19262977727994 0.31250000000000 79.904 > 3 39 Br 0.04279954835918 0.69262977727994 0.31250000000000 79.904 > 3 40 Br 0.54279954835918 0.69262977727994 0.31250000000000 79.904 > 3 41 Br 0.04279954835918 0.19262977727994 0.56250000000000 79.904 > 3 42 Br 0.54279954835918 0.19262977727994 0.56250000000000 79.904 > 3 43 Br 0.04279954835918 0.69262977727994 0.56250000000000 79.904 > 3 44 Br 0.54279954835918 0.69262977727994 0.56250000000000 79.904 > 3 45 Br 0.04279954835918 0.19262977727994 0.81250000000000 79.904 > 3 46 Br 0.54279954835918 0.19262977727994 0.81250000000000 79.904 > 3 47 Br 0.04279954835918 0.69262977727994 0.81250000000000 79.904 > 3 48 Br 0.54279954835918 0.69262977727994 0.81250000000000 79.904 > 3 49 Br 0.35016977107925 0.04279954835918 0.18750000000000 79.904 > 4 50 Br 0.85016977107925 0.04279954835918 0.18750000000000 79.904 > 4 51 Br 0.35016977107925 0.54279954835918 0.18750000000000 79.904 > 4 52 Br 0.85016977107925 0.54279954835918 0.18750000000000 79.904 > 4 53 Br 0.35016977107925 0.04279954835918 0.43750000000000 79.904 > 4 54 Br 0.85016977107925 0.04279954835918 0.43750000000000 79.904 > 4 55 Br 0.35016977107925 0.54279954835918 0.43750000000000 79.904 > 4 56 Br 0.85016977107925 0.54279954835918 0.43750000000000 79.904 > 4 57 Br 0.35016977107925 0.04279954835918 0.68750000000000 79.904 > 4 58 Br 0.85016977107925 0.04279954835918 0.68750000000000 79.904 > 4 59 Br 0.35016977107925 0.54279954835918 0.68750000000000 79.904 > 4 60 Br 0.85016977107925 0.54279954835918 0.68750000000000 79.904 > 4 61 Br 0.35016977107925 0.04279954835918 0.93750000000000 79.904 > 4 62 Br 0.85016977107925 0.04279954835918 0.93750000000000 79.904 > 4 63 Br 0.35016977107925 0.54279954835918 0.93750000000000 79.904 > 4 64 Br 0.85016977107925 0.54279954835918 0.93750000000000 79.904 > 4 65 Br 0.19262977727994 0.14983022892076 0.18750000000000 79.904 > 5 66 Br 0.69262977727994 0.14983022892076 0.18750000000000 79.904 > 5 67 Br 0.19262977727994 0.64983022892076 0.18750000000000 79.904 > 5 68 Br 0.69262977727994 0.64983022892076 0.18750000000000 79.904 > 5 69 Br 0.19262977727994 0.14983022892076 0.43750000000000 79.904 > 5 70 Br 0.69262977727994 0.14983022892076 0.43750000000000 79.904 > 5 71 Br 0.19262977727994 0.64983022892076 0.43750000000000 79.904 > 5 72 Br 0.69262977727994 0.64983022892076 0.43750000000000 79.904 > 5 73 Br 0.19262977727994 0.14983022892076 0.68750000000000 79.904 > 5 74 Br 0.69262977727994 0.14983022892076 0.68750000000000 79.904 > 5 75 Br 0.19262977727994 0.64983022892076 0.68750000000000 79.904 > 5 76 Br 0.69262977727994 0.64983022892076 0.68750000000000 79.904 > 5 77 Br 0.19262977727994 0.14983022892076 0.93750000000000 79.904 > 5 78 Br 0.69262977727994 0.14983022892076 0.93750000000000 79.904 > 5 79 Br 0.19262977727994 0.64983022892076 0.93750000000000 79.904 > 5 80 Br 0.69262977727994 0.64983022892076 0.93750000000000 79.904 > 5 81 Br 0.30737022272006 0.35016977107925 0.06250000000000 79.904 > 6 82 Br 0.80737022272006 0.35016977107925 0.06250000000000 79.904 > 6 83 Br 0.30737022272006 0.85016977107925 0.06250000000000 79.904 > 6 84 Br 0.80737022272006 0.85016977107925 0.06250000000000 79.904 > 6 85 Br 0.30737022272006 0.35016977107925 0.31250000000000 79.904 > 6 86 Br 0.80737022272006 0.35016977107925 0.31250000000000 79.904 > 6 87 Br 0.30737022272006 0.85016977107925 0.31250000000000 79.904 > 6 88 Br 0.80737022272006 0.85016977107925 0.31250000000000 79.904 > 6 89 Br 0.30737022272006 0.35016977107925 0.56250000000000 79.904 > 6 90 Br 0.80737022272006 0.35016977107925 0.56250000000000 79.904 > 6 91 Br 0.30737022272006 0.85016977107925 0.56250000000000 79.904 > 6 92 Br 0.80737022272006 0.85016977107925 0.56250000000000 79.904 > 6 93 Br 0.30737022272006 0.35016977107925 0.81250000000000 79.904 > 6 94 Br 0.80737022272006 0.35016977107925 0.81250000000000 79.904 > 6 95 Br 0.30737022272006 0.85016977107925 0.81250000000000 79.904 > 6 96 Br 0.80737022272006 0.85016977107925 0.81250000000000 79.904 > 6 *97 Pr 0.16666666666667 0.33333333333333 0.18750000000000 140.908 > 7 98 Pr 0.66666666666667 0.33333333333333 0.18750000000000 140.908 > 7 99 Pr 0.16666666666667 0.83333333333333 0.18750000000000 140.908 > 7 100 Pr 0.66666666666667 0.83333333333333 0.18750000000000 140.908 > 7 101 Pr 0.16666666666667 0.33333333333333 0.43750000000000 140.908 > 7 102 Pr 0.66666666666667 0.33333333333333 0.43750000000000 140.908 > 7 103 Pr 0.16666666666667 0.83333333333333 0.43750000000000 140.908 > 7 104 Pr 0.66666666666667 0.83333333333333 0.43750000000000 140.908 > 7 105 Pr 0.16666666666667 0.33333333333333 0.68750000000000 140.908 > 7 106 Pr 0.66666666666667 0.33333333333333 0.68750000000000 140.908 > 7 107 Pr 0.16666666666667 0.83333333333333 0.68750000000000 140.908 > 7 108 Pr 0.66666666666667 0.83333333333333 0.68750000000000 140.908 > 7 109 Pr 0.16666666666667 0.33333333333333 0.93750000000000 140.908 > 7 110 Pr 0.66666666666667 0.33333333333333 0.93750000000000 140.908 > 7 111 Pr 0.16666666666667 0.83333333333333 0.93750000000000 140.908 > 7 112 Pr 0.66666666666667 0.83333333333333 0.93750000000000 140.908 > 7 113 Pr 0.33333333333333 0.16666666666667 0.06250000000000 140.908 > 8 114 Pr 0.83333333333333 0.16666666666667 0.06250000000000 140.908 > 8 115 Pr 0.33333333333333 0.66666666666667 0.06250000000000 140.908 > 8 116 Pr 0.83333333333333 0.66666666666667 0.06250000000000 140.908 > 8 117 Pr 0.33333333333333 0.16666666666667 0.31250000000000 140.908 > 8 118 Pr 0.83333333333333 0.16666666666667 0.31250000000000 140.908 > 8 119 Pr 0.33333333333333 0.66666666666667 0.31250000000000 140.908 > 8 120 Pr 0.83333333333333 0.66666666666667 0.31250000000000 140.908 > 8 121 Pr 0.33333333333333 0.16666666666667 0.56250000000000 140.908 > 8 122 Pr 0.83333333333333 0.16666666666667 0.56250000000000 140.908 > 8 123 Pr 0.33333333333333 0.66666666666667 0.56250000000000 140.908 > 8 124 Pr 0.83333333333333 0.66666666666667 0.56250000000000 140.908 > 8 125 Pr 0.33333333333333 0.16666666666667 0.81250000000000 140.908 > 8 126 Pr 0.83333333333333 0.16666666666667 0.81250000000000 140.908 > 8 127 Pr 0.33333333333333 0.66666666666667 0.81250000000000 140.908 > 8 128 Pr 0.83333333333333 0.66666666666667 0.81250000000000 140.908 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5845962 0.0000072 0.0000000 -0.0000072 4.5845962 0.0000000 0.0000000 0.0000000 5.0103291 -------------------------- Born effective charges -------------------------- 1 Br -1.4400915 -0.5014873 0.0000000 -0.4549788 -0.9240664 0.0000000 0.0000000 0.0000000 -1.4531651 2 Br -0.6389107 -0.0075831 0.0000000 0.0389254 -1.7252472 0.0000000 0.0000000 0.0000000 -1.4531651 3 Br -1.4400915 -0.5014873 0.0000000 -0.4549788 -0.9240664 0.0000000 0.0000000 0.0000000 -1.4531651 4 Br -0.6389107 -0.0075831 0.0000000 0.0389254 -1.7252472 0.0000000 0.0000000 0.0000000 -1.4531651 5 Br -1.4672347 0.4393077 0.0000000 0.4858162 -0.8969232 0.0000000 0.0000000 0.0000000 -1.4531651 6 Br -1.4672347 0.4393077 0.0000000 0.4858162 -0.8969232 0.0000000 0.0000000 0.0000000 -1.4531651 7 Pr 3.5462369 0.0697628 0.0000000 -0.0697628 3.5462369 0.0000000 0.0000000 0.0000000 4.3594954 8 Pr 3.5462369 0.0697628 0.0000000 -0.0697628 3.5462369 0.0000000 0.0000000 0.0000000 4.3594954 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 208 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 70 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (436, 429), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (70, 68), data: True |-- (124, 124), data: True |-- (240, 235), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.015 Solver_block: 80 / 80 - Time: 0.319 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.336 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 208 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 70 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (436, 429), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (70, 68), data: True |-- (124, 124), data: True |-- (240, 235), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:22:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:22:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.894876072830560 0.000000000000000 0.000000000000000 b -3.947438036415280 6.837163238801189 0.000000000000000 c 0.000000000000000 0.000000000000000 4.379214130000000 Atomic positions (fractional): 1 Br 0.91440090328164 0.61474044544013 0.75000000000000 79.904 2 Br 0.29966045784151 0.91440090328164 0.25000000000000 79.904 3 Br 0.08559909671836 0.38525955455987 0.25000000000000 79.904 4 Br 0.70033954215849 0.08559909671836 0.75000000000000 79.904 5 Br 0.38525955455987 0.29966045784151 0.75000000000000 79.904 6 Br 0.61474044544013 0.70033954215849 0.25000000000000 79.904 7 Pr 0.33333333333333 0.66666666666667 0.75000000000000 140.908 8 Pr 0.66666666666667 0.33333333333333 0.25000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.789752145661121 0.000000000000000 0.000000000000000 b -7.894876072830560 13.674326477602378 0.000000000000000 c 0.000000000000000 0.000000000000000 17.516856520000001 Atomic positions (fractional): 1 Br 0.45720045164082 0.30737022272006 0.18750000000000 79.904 > 1 2 Br 0.95720045164082 0.30737022272006 0.18750000000000 79.904 > 1 3 Br 0.45720045164082 0.80737022272006 0.18750000000000 79.904 > 1 4 Br 0.95720045164082 0.80737022272006 0.18750000000000 79.904 > 1 5 Br 0.45720045164082 0.30737022272006 0.43750000000000 79.904 > 1 6 Br 0.95720045164082 0.30737022272006 0.43750000000000 79.904 > 1 7 Br 0.45720045164082 0.80737022272006 0.43750000000000 79.904 > 1 8 Br 0.95720045164082 0.80737022272006 0.43750000000000 79.904 > 1 9 Br 0.45720045164082 0.30737022272006 0.68750000000000 79.904 > 1 10 Br 0.95720045164082 0.30737022272006 0.68750000000000 79.904 > 1 11 Br 0.45720045164082 0.80737022272006 0.68750000000000 79.904 > 1 12 Br 0.95720045164082 0.80737022272006 0.68750000000000 79.904 > 1 13 Br 0.45720045164082 0.30737022272006 0.93750000000000 79.904 > 1 14 Br 0.95720045164082 0.30737022272006 0.93750000000000 79.904 > 1 15 Br 0.45720045164082 0.80737022272006 0.93750000000000 79.904 > 1 16 Br 0.95720045164082 0.80737022272006 0.93750000000000 79.904 > 1 17 Br 0.14983022892076 0.45720045164082 0.06250000000000 79.904 > 17 18 Br 0.64983022892076 0.45720045164082 0.06250000000000 79.904 > 17 19 Br 0.14983022892076 0.95720045164082 0.06250000000000 79.904 > 17 20 Br 0.64983022892076 0.95720045164082 0.06250000000000 79.904 > 17 21 Br 0.14983022892076 0.45720045164082 0.31250000000000 79.904 > 17 22 Br 0.64983022892076 0.45720045164082 0.31250000000000 79.904 > 17 23 Br 0.14983022892076 0.95720045164082 0.31250000000000 79.904 > 17 24 Br 0.64983022892076 0.95720045164082 0.31250000000000 79.904 > 17 25 Br 0.14983022892076 0.45720045164082 0.56250000000000 79.904 > 17 26 Br 0.64983022892076 0.45720045164082 0.56250000000000 79.904 > 17 27 Br 0.14983022892076 0.95720045164082 0.56250000000000 79.904 > 17 28 Br 0.64983022892076 0.95720045164082 0.56250000000000 79.904 > 17 29 Br 0.14983022892076 0.45720045164082 0.81250000000000 79.904 > 17 30 Br 0.64983022892076 0.45720045164082 0.81250000000000 79.904 > 17 31 Br 0.14983022892076 0.95720045164082 0.81250000000000 79.904 > 17 32 Br 0.64983022892076 0.95720045164082 0.81250000000000 79.904 > 17 33 Br 0.04279954835918 0.19262977727994 0.06250000000000 79.904 > 33 34 Br 0.54279954835918 0.19262977727994 0.06250000000000 79.904 > 33 35 Br 0.04279954835918 0.69262977727994 0.06250000000000 79.904 > 33 36 Br 0.54279954835918 0.69262977727994 0.06250000000000 79.904 > 33 37 Br 0.04279954835918 0.19262977727994 0.31250000000000 79.904 > 33 38 Br 0.54279954835918 0.19262977727994 0.31250000000000 79.904 > 33 39 Br 0.04279954835918 0.69262977727994 0.31250000000000 79.904 > 33 40 Br 0.54279954835918 0.69262977727994 0.31250000000000 79.904 > 33 41 Br 0.04279954835918 0.19262977727994 0.56250000000000 79.904 > 33 42 Br 0.54279954835918 0.19262977727994 0.56250000000000 79.904 > 33 43 Br 0.04279954835918 0.69262977727994 0.56250000000000 79.904 > 33 44 Br 0.54279954835918 0.69262977727994 0.56250000000000 79.904 > 33 45 Br 0.04279954835918 0.19262977727994 0.81250000000000 79.904 > 33 46 Br 0.54279954835918 0.19262977727994 0.81250000000000 79.904 > 33 47 Br 0.04279954835918 0.69262977727994 0.81250000000000 79.904 > 33 48 Br 0.54279954835918 0.69262977727994 0.81250000000000 79.904 > 33 49 Br 0.35016977107925 0.04279954835918 0.18750000000000 79.904 > 49 50 Br 0.85016977107925 0.04279954835918 0.18750000000000 79.904 > 49 51 Br 0.35016977107925 0.54279954835918 0.18750000000000 79.904 > 49 52 Br 0.85016977107925 0.54279954835918 0.18750000000000 79.904 > 49 53 Br 0.35016977107925 0.04279954835918 0.43750000000000 79.904 > 49 54 Br 0.85016977107925 0.04279954835918 0.43750000000000 79.904 > 49 55 Br 0.35016977107925 0.54279954835918 0.43750000000000 79.904 > 49 56 Br 0.85016977107925 0.54279954835918 0.43750000000000 79.904 > 49 57 Br 0.35016977107925 0.04279954835918 0.68750000000000 79.904 > 49 58 Br 0.85016977107925 0.04279954835918 0.68750000000000 79.904 > 49 59 Br 0.35016977107925 0.54279954835918 0.68750000000000 79.904 > 49 60 Br 0.85016977107925 0.54279954835918 0.68750000000000 79.904 > 49 61 Br 0.35016977107925 0.04279954835918 0.93750000000000 79.904 > 49 62 Br 0.85016977107925 0.04279954835918 0.93750000000000 79.904 > 49 63 Br 0.35016977107925 0.54279954835918 0.93750000000000 79.904 > 49 64 Br 0.85016977107925 0.54279954835918 0.93750000000000 79.904 > 49 65 Br 0.19262977727994 0.14983022892076 0.18750000000000 79.904 > 65 66 Br 0.69262977727994 0.14983022892076 0.18750000000000 79.904 > 65 67 Br 0.19262977727994 0.64983022892076 0.18750000000000 79.904 > 65 68 Br 0.69262977727994 0.64983022892076 0.18750000000000 79.904 > 65 69 Br 0.19262977727994 0.14983022892076 0.43750000000000 79.904 > 65 70 Br 0.69262977727994 0.14983022892076 0.43750000000000 79.904 > 65 71 Br 0.19262977727994 0.64983022892076 0.43750000000000 79.904 > 65 72 Br 0.69262977727994 0.64983022892076 0.43750000000000 79.904 > 65 73 Br 0.19262977727994 0.14983022892076 0.68750000000000 79.904 > 65 74 Br 0.69262977727994 0.14983022892076 0.68750000000000 79.904 > 65 75 Br 0.19262977727994 0.64983022892076 0.68750000000000 79.904 > 65 76 Br 0.69262977727994 0.64983022892076 0.68750000000000 79.904 > 65 77 Br 0.19262977727994 0.14983022892076 0.93750000000000 79.904 > 65 78 Br 0.69262977727994 0.14983022892076 0.93750000000000 79.904 > 65 79 Br 0.19262977727994 0.64983022892076 0.93750000000000 79.904 > 65 80 Br 0.69262977727994 0.64983022892076 0.93750000000000 79.904 > 65 81 Br 0.30737022272006 0.35016977107925 0.06250000000000 79.904 > 81 82 Br 0.80737022272006 0.35016977107925 0.06250000000000 79.904 > 81 83 Br 0.30737022272006 0.85016977107925 0.06250000000000 79.904 > 81 84 Br 0.80737022272006 0.85016977107925 0.06250000000000 79.904 > 81 85 Br 0.30737022272006 0.35016977107925 0.31250000000000 79.904 > 81 86 Br 0.80737022272006 0.35016977107925 0.31250000000000 79.904 > 81 87 Br 0.30737022272006 0.85016977107925 0.31250000000000 79.904 > 81 88 Br 0.80737022272006 0.85016977107925 0.31250000000000 79.904 > 81 89 Br 0.30737022272006 0.35016977107925 0.56250000000000 79.904 > 81 90 Br 0.80737022272006 0.35016977107925 0.56250000000000 79.904 > 81 91 Br 0.30737022272006 0.85016977107925 0.56250000000000 79.904 > 81 92 Br 0.80737022272006 0.85016977107925 0.56250000000000 79.904 > 81 93 Br 0.30737022272006 0.35016977107925 0.81250000000000 79.904 > 81 94 Br 0.80737022272006 0.35016977107925 0.81250000000000 79.904 > 81 95 Br 0.30737022272006 0.85016977107925 0.81250000000000 79.904 > 81 96 Br 0.80737022272006 0.85016977107925 0.81250000000000 79.904 > 81 97 Pr 0.16666666666667 0.33333333333333 0.18750000000000 140.908 > 97 98 Pr 0.66666666666667 0.33333333333333 0.18750000000000 140.908 > 97 99 Pr 0.16666666666667 0.83333333333333 0.18750000000000 140.908 > 97 100 Pr 0.66666666666667 0.83333333333333 0.18750000000000 140.908 > 97 101 Pr 0.16666666666667 0.33333333333333 0.43750000000000 140.908 > 97 102 Pr 0.66666666666667 0.33333333333333 0.43750000000000 140.908 > 97 103 Pr 0.16666666666667 0.83333333333333 0.43750000000000 140.908 > 97 104 Pr 0.66666666666667 0.83333333333333 0.43750000000000 140.908 > 97 105 Pr 0.16666666666667 0.33333333333333 0.68750000000000 140.908 > 97 106 Pr 0.66666666666667 0.33333333333333 0.68750000000000 140.908 > 97 107 Pr 0.16666666666667 0.83333333333333 0.68750000000000 140.908 > 97 108 Pr 0.66666666666667 0.83333333333333 0.68750000000000 140.908 > 97 109 Pr 0.16666666666667 0.33333333333333 0.93750000000000 140.908 > 97 110 Pr 0.66666666666667 0.33333333333333 0.93750000000000 140.908 > 97 111 Pr 0.16666666666667 0.83333333333333 0.93750000000000 140.908 > 97 112 Pr 0.66666666666667 0.83333333333333 0.93750000000000 140.908 > 97 113 Pr 0.33333333333333 0.16666666666667 0.06250000000000 140.908 > 113 114 Pr 0.83333333333333 0.16666666666667 0.06250000000000 140.908 > 113 115 Pr 0.33333333333333 0.66666666666667 0.06250000000000 140.908 > 113 116 Pr 0.83333333333333 0.66666666666667 0.06250000000000 140.908 > 113 117 Pr 0.33333333333333 0.16666666666667 0.31250000000000 140.908 > 113 118 Pr 0.83333333333333 0.16666666666667 0.31250000000000 140.908 > 113 119 Pr 0.33333333333333 0.66666666666667 0.31250000000000 140.908 > 113 120 Pr 0.83333333333333 0.66666666666667 0.31250000000000 140.908 > 113 121 Pr 0.33333333333333 0.16666666666667 0.56250000000000 140.908 > 113 122 Pr 0.83333333333333 0.16666666666667 0.56250000000000 140.908 > 113 123 Pr 0.33333333333333 0.66666666666667 0.56250000000000 140.908 > 113 124 Pr 0.83333333333333 0.66666666666667 0.56250000000000 140.908 > 113 125 Pr 0.33333333333333 0.16666666666667 0.81250000000000 140.908 > 113 126 Pr 0.83333333333333 0.16666666666667 0.81250000000000 140.908 > 113 127 Pr 0.33333333333333 0.66666666666667 0.81250000000000 140.908 > 113 128 Pr 0.83333333333333 0.66666666666667 0.81250000000000 140.908 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5845962 0.0000072 0.0000000 -0.0000072 4.5845962 0.0000000 0.0000000 0.0000000 5.0103291 -------------------------- Born effective charges -------------------------- 1 Br -1.4400915 -0.5014873 0.0000000 -0.4549788 -0.9240664 0.0000000 0.0000000 0.0000000 -1.4531651 2 Br -0.6389107 -0.0075831 0.0000000 0.0389254 -1.7252472 0.0000000 0.0000000 0.0000000 -1.4531651 3 Br -1.4400915 -0.5014873 0.0000000 -0.4549788 -0.9240664 0.0000000 0.0000000 0.0000000 -1.4531651 4 Br -0.6389107 -0.0075831 0.0000000 0.0389254 -1.7252472 0.0000000 0.0000000 0.0000000 -1.4531651 5 Br -1.4672347 0.4393077 0.0000000 0.4858162 -0.8969232 0.0000000 0.0000000 0.0000000 -1.4531651 6 Br -1.4672347 0.4393077 0.0000000 0.4858162 -0.8969232 0.0000000 0.0000000 0.0000000 -1.4531651 7 Pr 3.5462369 0.0697628 0.0000000 -0.0697628 3.5462369 0.0000000 0.0000000 0.0000000 4.3594954 8 Pr 3.5462369 0.0697628 0.0000000 -0.0697628 3.5462369 0.0000000 0.0000000 0.0000000 4.3594954 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000018 (xxx) -0.00000018 (xxx) -0.00000018 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:22:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:22:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.894876072830560 0.000000000000000 0.000000000000000 b -3.947438036415280 6.837163238801189 0.000000000000000 c 0.000000000000000 0.000000000000000 4.379214130000000 Atomic positions (fractional): 1 Br 0.91440090328164 0.61474044544013 0.75000000000000 79.904 2 Br 0.29966045784151 0.91440090328164 0.25000000000000 79.904 3 Br 0.08559909671836 0.38525955455987 0.25000000000000 79.904 4 Br 0.70033954215849 0.08559909671836 0.75000000000000 79.904 5 Br 0.38525955455987 0.29966045784151 0.75000000000000 79.904 6 Br 0.61474044544013 0.70033954215849 0.25000000000000 79.904 7 Pr 0.33333333333333 0.66666666666667 0.75000000000000 140.908 8 Pr 0.66666666666667 0.33333333333333 0.25000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.789752145661121 0.000000000000000 0.000000000000000 b -7.894876072830560 13.674326477602378 0.000000000000000 c 0.000000000000000 0.000000000000000 17.516856520000001 Atomic positions (fractional): 1 Br 0.45720045164082 0.30737022272006 0.18750000000000 79.904 > 1 2 Br 0.95720045164082 0.30737022272006 0.18750000000000 79.904 > 1 3 Br 0.45720045164082 0.80737022272006 0.18750000000000 79.904 > 1 4 Br 0.95720045164082 0.80737022272006 0.18750000000000 79.904 > 1 5 Br 0.45720045164082 0.30737022272006 0.43750000000000 79.904 > 1 6 Br 0.95720045164082 0.30737022272006 0.43750000000000 79.904 > 1 7 Br 0.45720045164082 0.80737022272006 0.43750000000000 79.904 > 1 8 Br 0.95720045164082 0.80737022272006 0.43750000000000 79.904 > 1 9 Br 0.45720045164082 0.30737022272006 0.68750000000000 79.904 > 1 10 Br 0.95720045164082 0.30737022272006 0.68750000000000 79.904 > 1 11 Br 0.45720045164082 0.80737022272006 0.68750000000000 79.904 > 1 12 Br 0.95720045164082 0.80737022272006 0.68750000000000 79.904 > 1 13 Br 0.45720045164082 0.30737022272006 0.93750000000000 79.904 > 1 14 Br 0.95720045164082 0.30737022272006 0.93750000000000 79.904 > 1 15 Br 0.45720045164082 0.80737022272006 0.93750000000000 79.904 > 1 16 Br 0.95720045164082 0.80737022272006 0.93750000000000 79.904 > 1 17 Br 0.14983022892076 0.45720045164082 0.06250000000000 79.904 > 17 18 Br 0.64983022892076 0.45720045164082 0.06250000000000 79.904 > 17 19 Br 0.14983022892076 0.95720045164082 0.06250000000000 79.904 > 17 20 Br 0.64983022892076 0.95720045164082 0.06250000000000 79.904 > 17 21 Br 0.14983022892076 0.45720045164082 0.31250000000000 79.904 > 17 22 Br 0.64983022892076 0.45720045164082 0.31250000000000 79.904 > 17 23 Br 0.14983022892076 0.95720045164082 0.31250000000000 79.904 > 17 24 Br 0.64983022892076 0.95720045164082 0.31250000000000 79.904 > 17 25 Br 0.14983022892076 0.45720045164082 0.56250000000000 79.904 > 17 26 Br 0.64983022892076 0.45720045164082 0.56250000000000 79.904 > 17 27 Br 0.14983022892076 0.95720045164082 0.56250000000000 79.904 > 17 28 Br 0.64983022892076 0.95720045164082 0.56250000000000 79.904 > 17 29 Br 0.14983022892076 0.45720045164082 0.81250000000000 79.904 > 17 30 Br 0.64983022892076 0.45720045164082 0.81250000000000 79.904 > 17 31 Br 0.14983022892076 0.95720045164082 0.81250000000000 79.904 > 17 32 Br 0.64983022892076 0.95720045164082 0.81250000000000 79.904 > 17 33 Br 0.04279954835918 0.19262977727994 0.06250000000000 79.904 > 33 34 Br 0.54279954835918 0.19262977727994 0.06250000000000 79.904 > 33 35 Br 0.04279954835918 0.69262977727994 0.06250000000000 79.904 > 33 36 Br 0.54279954835918 0.69262977727994 0.06250000000000 79.904 > 33 37 Br 0.04279954835918 0.19262977727994 0.31250000000000 79.904 > 33 38 Br 0.54279954835918 0.19262977727994 0.31250000000000 79.904 > 33 39 Br 0.04279954835918 0.69262977727994 0.31250000000000 79.904 > 33 40 Br 0.54279954835918 0.69262977727994 0.31250000000000 79.904 > 33 41 Br 0.04279954835918 0.19262977727994 0.56250000000000 79.904 > 33 42 Br 0.54279954835918 0.19262977727994 0.56250000000000 79.904 > 33 43 Br 0.04279954835918 0.69262977727994 0.56250000000000 79.904 > 33 44 Br 0.54279954835918 0.69262977727994 0.56250000000000 79.904 > 33 45 Br 0.04279954835918 0.19262977727994 0.81250000000000 79.904 > 33 46 Br 0.54279954835918 0.19262977727994 0.81250000000000 79.904 > 33 47 Br 0.04279954835918 0.69262977727994 0.81250000000000 79.904 > 33 48 Br 0.54279954835918 0.69262977727994 0.81250000000000 79.904 > 33 49 Br 0.35016977107925 0.04279954835918 0.18750000000000 79.904 > 49 50 Br 0.85016977107925 0.04279954835918 0.18750000000000 79.904 > 49 51 Br 0.35016977107925 0.54279954835918 0.18750000000000 79.904 > 49 52 Br 0.85016977107925 0.54279954835918 0.18750000000000 79.904 > 49 53 Br 0.35016977107925 0.04279954835918 0.43750000000000 79.904 > 49 54 Br 0.85016977107925 0.04279954835918 0.43750000000000 79.904 > 49 55 Br 0.35016977107925 0.54279954835918 0.43750000000000 79.904 > 49 56 Br 0.85016977107925 0.54279954835918 0.43750000000000 79.904 > 49 57 Br 0.35016977107925 0.04279954835918 0.68750000000000 79.904 > 49 58 Br 0.85016977107925 0.04279954835918 0.68750000000000 79.904 > 49 59 Br 0.35016977107925 0.54279954835918 0.68750000000000 79.904 > 49 60 Br 0.85016977107925 0.54279954835918 0.68750000000000 79.904 > 49 61 Br 0.35016977107925 0.04279954835918 0.93750000000000 79.904 > 49 62 Br 0.85016977107925 0.04279954835918 0.93750000000000 79.904 > 49 63 Br 0.35016977107925 0.54279954835918 0.93750000000000 79.904 > 49 64 Br 0.85016977107925 0.54279954835918 0.93750000000000 79.904 > 49 65 Br 0.19262977727994 0.14983022892076 0.18750000000000 79.904 > 65 66 Br 0.69262977727994 0.14983022892076 0.18750000000000 79.904 > 65 67 Br 0.19262977727994 0.64983022892076 0.18750000000000 79.904 > 65 68 Br 0.69262977727994 0.64983022892076 0.18750000000000 79.904 > 65 69 Br 0.19262977727994 0.14983022892076 0.43750000000000 79.904 > 65 70 Br 0.69262977727994 0.14983022892076 0.43750000000000 79.904 > 65 71 Br 0.19262977727994 0.64983022892076 0.43750000000000 79.904 > 65 72 Br 0.69262977727994 0.64983022892076 0.43750000000000 79.904 > 65 73 Br 0.19262977727994 0.14983022892076 0.68750000000000 79.904 > 65 74 Br 0.69262977727994 0.14983022892076 0.68750000000000 79.904 > 65 75 Br 0.19262977727994 0.64983022892076 0.68750000000000 79.904 > 65 76 Br 0.69262977727994 0.64983022892076 0.68750000000000 79.904 > 65 77 Br 0.19262977727994 0.14983022892076 0.93750000000000 79.904 > 65 78 Br 0.69262977727994 0.14983022892076 0.93750000000000 79.904 > 65 79 Br 0.19262977727994 0.64983022892076 0.93750000000000 79.904 > 65 80 Br 0.69262977727994 0.64983022892076 0.93750000000000 79.904 > 65 81 Br 0.30737022272006 0.35016977107925 0.06250000000000 79.904 > 81 82 Br 0.80737022272006 0.35016977107925 0.06250000000000 79.904 > 81 83 Br 0.30737022272006 0.85016977107925 0.06250000000000 79.904 > 81 84 Br 0.80737022272006 0.85016977107925 0.06250000000000 79.904 > 81 85 Br 0.30737022272006 0.35016977107925 0.31250000000000 79.904 > 81 86 Br 0.80737022272006 0.35016977107925 0.31250000000000 79.904 > 81 87 Br 0.30737022272006 0.85016977107925 0.31250000000000 79.904 > 81 88 Br 0.80737022272006 0.85016977107925 0.31250000000000 79.904 > 81 89 Br 0.30737022272006 0.35016977107925 0.56250000000000 79.904 > 81 90 Br 0.80737022272006 0.35016977107925 0.56250000000000 79.904 > 81 91 Br 0.30737022272006 0.85016977107925 0.56250000000000 79.904 > 81 92 Br 0.80737022272006 0.85016977107925 0.56250000000000 79.904 > 81 93 Br 0.30737022272006 0.35016977107925 0.81250000000000 79.904 > 81 94 Br 0.80737022272006 0.35016977107925 0.81250000000000 79.904 > 81 95 Br 0.30737022272006 0.85016977107925 0.81250000000000 79.904 > 81 96 Br 0.80737022272006 0.85016977107925 0.81250000000000 79.904 > 81 97 Pr 0.16666666666667 0.33333333333333 0.18750000000000 140.908 > 97 98 Pr 0.66666666666667 0.33333333333333 0.18750000000000 140.908 > 97 99 Pr 0.16666666666667 0.83333333333333 0.18750000000000 140.908 > 97 100 Pr 0.66666666666667 0.83333333333333 0.18750000000000 140.908 > 97 101 Pr 0.16666666666667 0.33333333333333 0.43750000000000 140.908 > 97 102 Pr 0.66666666666667 0.33333333333333 0.43750000000000 140.908 > 97 103 Pr 0.16666666666667 0.83333333333333 0.43750000000000 140.908 > 97 104 Pr 0.66666666666667 0.83333333333333 0.43750000000000 140.908 > 97 105 Pr 0.16666666666667 0.33333333333333 0.68750000000000 140.908 > 97 106 Pr 0.66666666666667 0.33333333333333 0.68750000000000 140.908 > 97 107 Pr 0.16666666666667 0.83333333333333 0.68750000000000 140.908 > 97 108 Pr 0.66666666666667 0.83333333333333 0.68750000000000 140.908 > 97 109 Pr 0.16666666666667 0.33333333333333 0.93750000000000 140.908 > 97 110 Pr 0.66666666666667 0.33333333333333 0.93750000000000 140.908 > 97 111 Pr 0.16666666666667 0.83333333333333 0.93750000000000 140.908 > 97 112 Pr 0.66666666666667 0.83333333333333 0.93750000000000 140.908 > 97 113 Pr 0.33333333333333 0.16666666666667 0.06250000000000 140.908 > 113 114 Pr 0.83333333333333 0.16666666666667 0.06250000000000 140.908 > 113 115 Pr 0.33333333333333 0.66666666666667 0.06250000000000 140.908 > 113 116 Pr 0.83333333333333 0.66666666666667 0.06250000000000 140.908 > 113 117 Pr 0.33333333333333 0.16666666666667 0.31250000000000 140.908 > 113 118 Pr 0.83333333333333 0.16666666666667 0.31250000000000 140.908 > 113 119 Pr 0.33333333333333 0.66666666666667 0.31250000000000 140.908 > 113 120 Pr 0.83333333333333 0.66666666666667 0.31250000000000 140.908 > 113 121 Pr 0.33333333333333 0.16666666666667 0.56250000000000 140.908 > 113 122 Pr 0.83333333333333 0.16666666666667 0.56250000000000 140.908 > 113 123 Pr 0.33333333333333 0.66666666666667 0.56250000000000 140.908 > 113 124 Pr 0.83333333333333 0.66666666666667 0.56250000000000 140.908 > 113 125 Pr 0.33333333333333 0.16666666666667 0.81250000000000 140.908 > 113 126 Pr 0.83333333333333 0.16666666666667 0.81250000000000 140.908 > 113 127 Pr 0.33333333333333 0.66666666666667 0.81250000000000 140.908 > 113 128 Pr 0.83333333333333 0.66666666666667 0.81250000000000 140.908 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5845962 0.0000072 0.0000000 -0.0000072 4.5845962 0.0000000 0.0000000 0.0000000 5.0103291 -------------------------- Born effective charges -------------------------- 1 Br -1.4400915 -0.5014873 0.0000000 -0.4549788 -0.9240664 0.0000000 0.0000000 0.0000000 -1.4531651 2 Br -0.6389107 -0.0075831 0.0000000 0.0389254 -1.7252472 0.0000000 0.0000000 0.0000000 -1.4531651 3 Br -1.4400915 -0.5014873 0.0000000 -0.4549788 -0.9240664 0.0000000 0.0000000 0.0000000 -1.4531651 4 Br -0.6389107 -0.0075831 0.0000000 0.0389254 -1.7252472 0.0000000 0.0000000 0.0000000 -1.4531651 5 Br -1.4672347 0.4393077 0.0000000 0.4858162 -0.8969232 0.0000000 0.0000000 0.0000000 -1.4531651 6 Br -1.4672347 0.4393077 0.0000000 0.4858162 -0.8969232 0.0000000 0.0000000 0.0000000 -1.4531651 7 Pr 3.5462369 0.0697628 0.0000000 -0.0697628 3.5462369 0.0000000 0.0000000 0.0000000 4.3594954 8 Pr 3.5462369 0.0697628 0.0000000 -0.0697628 3.5462369 0.0000000 0.0000000 0.0000000 4.3594954 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000018 (xxx) -0.00000018 (xxx) -0.00000018 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 7 7 11 ] 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: 0.67, Number of G-points: 281, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.925 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.558 ( 0.000 0.000 0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 13.851 7.328 0.000) 15.670 0.471 ( 19.172 11.069 0.000) 22.138 0.632 ( 25.400 15.067 0.000) 29.533 2.062 ( -8.226 -4.961 0.000) 9.606 2.249 ( -4.339 -2.505 0.000) 5.010 2.249 ( -0.568 -0.072 0.000) 0.573 2.504 ( 8.218 4.671 0.000) 9.453 3.200 ( -3.318 -1.896 0.000) 3.821 3.222 ( -8.351 -4.704 0.000) 9.585 3.230 ( -1.168 -0.697 0.000) 1.360 3.409 ( -5.089 -3.250 0.000) 6.038 3.599 ( -1.128 -0.639 0.000) 1.296 3.611 ( -0.920 -0.104 0.000) 0.926 3.652 ( 2.533 1.452 0.000) 2.920 3.888 ( -6.305 -5.356 0.000) 8.273 3.979 ( 4.016 2.319 0.000) 4.637 3.988 ( -1.835 -0.170 0.000) 1.843 4.033 ( 1.321 1.097 0.000) 1.717 4.229 ( 3.030 3.013 0.000) 4.273 4.317 ( -0.426 2.504 0.000) 2.540 4.386 ( 7.512 0.220 0.000) 7.515 4.539 ( -1.612 -0.931 0.000) 1.861 4.841 ( 4.299 2.902 0.000) 5.187 5.331 ( -1.853 -1.119 0.000) 2.165 ======================= Grid point 2 (3/54) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 11.101 4.522 0.000) 11.986 0.914 ( 17.218 9.942 0.000) 19.883 1.216 ( 21.637 14.357 0.000) 25.967 1.901 ( -3.774 -3.799 0.000) 5.355 2.095 ( -8.174 -4.722 0.000) 9.440 2.218 ( -3.221 -0.364 0.000) 3.242 2.665 ( 5.100 1.502 0.000) 5.317 3.001 ( -9.773 -3.277 0.000) 10.308 3.115 ( -3.258 -1.821 0.000) 3.732 3.201 ( -0.981 -0.642 0.000) 1.172 3.248 ( -5.948 -5.548 0.000) 8.134 3.572 ( -1.001 -0.536 0.000) 1.136 3.597 ( -0.884 0.211 0.000) 0.909 3.714 ( 2.287 1.294 0.000) 2.628 3.724 ( -5.480 -4.198 0.000) 6.903 3.940 ( -2.482 -1.009 0.000) 2.679 4.063 ( 0.794 0.819 0.000) 1.140 4.095 ( 5.222 3.017 0.000) 6.031 4.318 ( 2.464 3.888 0.000) 4.603 4.337 ( 0.137 1.776 0.000) 1.781 4.483 ( -2.944 -1.700 0.000) 3.399 4.531 ( 7.724 -0.685 0.000) 7.754 4.947 ( 3.050 3.258 0.000) 4.463 5.278 ( -1.965 -1.454 0.000) 2.445 ======================= Grid point 3 (4/54) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 4.106 1.109 0.000) 4.253 1.267 ( 10.352 5.979 0.000) 11.954 1.681 ( 11.816 13.417 0.000) 17.878 1.849 ( 3.001 -6.680 0.000) 7.323 1.887 ( -7.352 -4.248 0.000) 8.491 2.105 ( -7.804 -1.196 0.000) 7.895 2.682 ( -0.593 -3.780 0.000) 3.826 2.876 ( -3.469 2.908 0.000) 4.527 3.059 ( -1.284 -0.707 0.000) 1.466 3.128 ( -1.368 -3.433 0.000) 3.696 3.185 ( -0.302 -0.220 0.000) 0.374 3.555 ( -0.390 -0.199 0.000) 0.438 3.584 ( -0.432 -0.077 0.000) 0.439 3.622 ( -2.364 -1.180 0.000) 2.643 3.753 ( 0.854 0.479 0.000) 0.979 3.893 ( -1.211 -0.708 0.000) 1.403 4.078 ( 0.231 0.295 0.000) 0.375 4.210 ( 3.596 2.078 0.000) 4.153 4.350 ( 0.187 0.394 0.000) 0.436 4.386 ( 0.893 2.043 0.000) 2.229 4.407 ( -2.726 -1.574 0.000) 3.148 4.626 ( 3.194 -0.715 0.000) 3.273 5.006 ( 0.651 1.500 0.000) 1.635 5.242 ( -0.608 -0.687 0.000) 0.918 ======================= Grid point 8 (5/54) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 7.571 16.242 0.000) 17.920 0.801 ( 10.442 18.084 0.000) 20.882 1.034 ( 13.054 19.946 0.000) 23.838 1.946 ( -3.470 -4.205 0.000) 5.451 2.146 ( -4.203 -7.277 0.000) 8.403 2.220 ( -0.771 -3.222 0.000) 3.313 2.632 ( 2.917 6.293 0.000) 6.936 3.065 ( -3.964 -9.127 0.000) 9.951 3.123 ( -2.547 -4.474 0.000) 5.148 3.227 ( 0.087 0.236 0.000) 0.252 3.295 ( -5.381 -6.734 0.000) 8.619 3.561 ( -1.381 -2.447 0.000) 2.810 3.590 ( -0.126 -1.381 0.000) 1.386 3.713 ( 2.014 3.522 0.000) 4.057 3.781 ( -4.600 -5.383 0.000) 7.080 3.929 ( -1.654 -4.228 0.000) 4.540 4.060 ( 2.890 5.003 0.000) 5.778 4.069 ( 1.440 1.898 0.000) 2.382 4.294 ( 1.645 -1.886 0.000) 2.503 4.326 ( 3.970 4.912 0.000) 6.315 4.501 ( -1.536 -2.660 0.000) 3.072 4.510 ( 0.807 9.459 0.000) 9.494 4.927 ( 3.475 3.791 0.000) 5.143 5.281 ( -2.108 -3.216 0.000) 3.846 ======================= Grid point 9 (6/54) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 1.126 17.599 0.000) 17.635 1.172 ( 10.964 13.760 0.000) 17.594 1.453 ( 17.634 5.179 0.000) 18.379 1.869 ( -4.403 1.073 0.000) 4.532 1.955 ( -7.061 -8.470 0.000) 11.027 2.150 ( -1.371 -5.492 0.000) 5.661 2.688 ( -1.134 1.819 0.000) 2.144 2.977 ( -0.737 0.376 0.000) 0.827 3.041 ( -1.121 -4.078 0.000) 4.229 3.102 ( -5.791 -7.459 0.000) 9.443 3.234 ( -1.245 3.052 0.000) 3.296 3.514 ( 0.368 -4.181 0.000) 4.197 3.573 ( 0.002 -1.802 0.000) 1.802 3.666 ( -3.318 -1.804 0.000) 3.777 3.775 ( 0.487 3.569 0.000) 3.602 3.851 ( -0.320 -6.283 0.000) 6.291 4.101 ( -0.453 2.353 0.000) 2.397 4.171 ( 3.750 4.057 0.000) 5.524 4.294 ( 2.511 -4.336 0.000) 5.011 4.432 ( -2.536 -3.128 0.000) 4.027 4.445 ( 0.178 7.196 0.000) 7.198 4.636 ( 2.220 9.471 0.000) 9.728 5.001 ( 1.203 0.781 0.000) 1.434 5.208 ( -0.434 -5.031 0.000) 5.049 ======================= Grid point 10 (7/54) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -7.220 15.698 0.000) 17.279 1.393 ( -3.067 5.307 0.000) 6.130 1.663 ( -2.919 -10.881 0.000) 11.266 1.798 ( 2.205 -3.811 0.000) 4.403 1.828 ( 12.091 -2.431 0.000) 12.333 2.086 ( -5.290 2.958 0.000) 6.061 2.721 ( 1.784 6.448 0.000) 6.690 2.872 ( -6.770 -2.947 0.000) 7.384 3.008 ( 1.573 -2.760 0.000) 3.177 3.080 ( 5.043 -1.483 0.000) 5.257 3.240 ( -2.405 4.231 0.000) 4.867 3.494 ( 2.569 -4.497 0.000) 5.179 3.561 ( 0.961 -1.633 0.000) 1.895 3.620 ( -1.174 0.862 0.000) 1.456 3.799 ( -1.601 2.789 0.000) 3.215 3.813 ( 3.327 -5.444 0.000) 6.380 4.106 ( -1.424 2.222 0.000) 2.639 4.246 ( -0.695 1.200 0.000) 1.387 4.292 ( 2.622 -5.150 0.000) 5.779 4.373 ( 0.826 -1.429 0.000) 1.650 4.470 ( -5.014 6.757 0.000) 8.414 4.752 ( -2.298 9.491 0.000) 9.765 4.982 ( -0.312 -3.577 0.000) 3.591 5.184 ( 3.304 -4.614 0.000) 5.675 ======================= Grid point 12 (8/54) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -16.138 7.163 0.000) 17.657 1.172 ( -17.397 -2.614 0.000) 17.592 1.395 ( -11.022 -10.035 0.000) 14.906 1.936 ( -3.002 0.056 0.000) 3.002 1.955 ( 10.865 1.877 0.000) 11.026 2.102 ( 7.968 0.932 0.000) 8.022 2.747 ( -4.276 -2.570 0.000) 4.989 2.875 ( 6.335 6.577 0.000) 9.132 3.041 ( 4.075 -1.038 0.000) 4.205 3.166 ( 6.378 -1.112 0.000) 6.474 3.235 ( -2.006 2.565 0.000) 3.256 3.514 ( 3.432 -2.386 0.000) 4.180 3.569 ( 1.113 -0.705 0.000) 1.318 3.663 ( 4.290 2.054 0.000) 4.757 3.776 ( -3.326 1.349 0.000) 3.589 3.851 ( 5.147 -2.831 0.000) 5.875 4.098 ( -1.929 1.754 0.000) 2.608 4.171 ( -5.388 -1.217 0.000) 5.524 4.282 ( 1.677 -3.676 0.000) 4.040 4.419 ( -6.734 4.261 0.000) 7.969 4.432 ( 3.976 0.632 0.000) 4.026 4.697 ( -8.715 0.620 0.000) 8.737 4.968 ( -0.379 0.298 0.000) 0.482 5.217 ( 4.227 -2.353 0.000) 4.838 ======================= Grid point 17 (9/54) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 6.171 17.549 0.000) 18.603 1.456 ( 7.214 12.492 0.000) 14.425 1.466 ( 6.610 0.310 0.000) 6.617 1.741 ( -11.281 -14.098 0.000) 18.056 1.752 ( -6.001 -10.390 0.000) 11.998 2.149 ( 3.031 3.909 0.000) 4.946 2.766 ( -0.527 4.694 0.000) 4.723 2.926 ( 6.816 -4.366 0.000) 8.095 2.976 ( -1.000 -1.744 0.000) 2.011 3.006 ( -7.842 -2.103 0.000) 8.119 3.308 ( 2.049 3.593 0.000) 4.136 3.423 ( -2.314 -4.048 0.000) 4.663 3.538 ( -0.696 -1.231 0.000) 1.414 3.649 ( 0.974 0.654 0.000) 1.173 3.732 ( -2.811 -4.225 0.000) 5.074 3.833 ( 0.886 1.541 0.000) 1.777 4.149 ( 1.201 2.000 0.000) 2.333 4.218 ( -1.353 -2.547 0.000) 2.885 4.258 ( 2.305 3.990 0.000) 4.608 4.357 ( -2.151 -3.724 0.000) 4.301 4.576 ( 3.229 4.345 0.000) 5.414 4.848 ( 2.012 9.696 0.000) 9.903 4.966 ( 1.585 -4.015 0.000) 4.317 5.091 ( -4.081 -5.093 0.000) 6.527 ======================= Grid point 55 (10/54) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( -0.000 -0.000 22.257) 22.257 0.467 ( 0.000 0.000 22.257) 22.257 0.687 ( -0.000 0.000 32.547) 32.547 2.170 ( -0.000 0.000 -3.345) 3.345 2.255 ( -0.000 0.000 0.156) 0.156 2.255 ( 0.000 0.000 0.156) 0.156 2.569 ( 0.000 -0.000 14.860) 14.860 3.201 ( 0.000 0.000 -4.129) 4.129 3.201 ( 0.000 0.000 -4.129) 4.129 3.260 ( 0.000 0.000 -12.400) 12.400 3.260 ( 0.000 0.000 -12.400) 12.400 3.337 ( -0.000 0.000 -0.242) 0.242 3.799 ( -0.000 -0.000 10.024) 10.024 3.799 ( 0.000 0.000 10.024) 10.024 3.979 ( -0.000 0.000 -3.048) 3.048 4.004 ( 0.000 0.000 -0.596) 0.596 4.004 ( 0.000 0.000 -0.596) 0.596 4.125 ( -0.000 -0.000 -3.494) 3.494 4.125 ( -0.000 0.000 -3.494) 3.494 4.288 ( 0.000 0.000 -1.223) 1.223 4.288 ( 0.000 -0.000 -1.223) 1.223 4.520 ( 0.000 0.000 -3.359) 3.359 4.772 ( -0.000 0.000 -0.714) 0.714 5.590 ( -0.000 0.000 -1.335) 1.335 ======================= Grid point 56 (11/54) ======================= q-point: ( 0.14 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 8.536 5.214 11.119) 14.956 0.577 ( 8.073 4.315 17.980) 20.176 1.044 ( 19.009 11.062 24.998) 33.296 2.029 ( -6.977 -4.110 -0.817) 8.138 2.251 ( -0.677 -0.144 0.388) 0.794 2.324 ( 0.107 -0.099 3.543) 3.546 2.568 ( 1.316 0.714 6.717) 6.882 3.094 ( -6.305 -3.277 -7.223) 10.133 3.155 ( -2.020 -0.905 -6.339) 6.715 3.245 ( -1.958 -2.856 -1.222) 3.672 3.325 ( -0.047 1.492 -5.395) 5.598 3.415 ( 6.204 3.156 -10.630) 12.706 3.722 ( -4.978 -2.561 8.272) 9.988 3.742 ( -4.081 -2.863 6.423) 8.130 3.893 ( -3.554 -1.694 -1.485) 4.208 3.911 ( -5.062 -2.546 1.206) 5.793 3.986 ( -0.359 -0.773 -0.568) 1.024 4.173 ( 1.723 0.695 -2.274) 2.936 4.213 ( 3.945 3.143 -0.362) 5.057 4.308 ( 1.638 0.167 -0.851) 1.853 4.373 ( 5.927 3.753 -1.198) 7.117 4.516 ( -0.177 -0.177 -1.945) 1.961 4.826 ( 3.917 2.297 -1.670) 4.838 5.419 ( -8.337 -4.823 4.118) 10.475 ======================= Grid point 57 (12/54) ======================= q-point: ( 0.29 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 9.338 7.037 10.622) 15.797 0.803 ( 17.761 8.162 -0.757) 19.561 1.484 ( 16.089 9.653 18.167) 26.116 1.880 ( -4.918 -3.100 0.182) 5.817 2.161 ( -7.997 -3.914 2.418) 9.226 2.272 ( -1.968 -1.311 6.243) 6.676 2.643 ( 4.038 1.260 -1.871) 4.625 2.941 ( -6.257 -3.100 -4.306) 8.204 3.106 ( -5.000 3.316 -1.872) 6.285 3.183 ( 1.641 -7.508 -0.137) 7.686 3.282 ( -4.195 -0.432 0.339) 4.231 3.495 ( -0.099 -0.244 -7.469) 7.473 3.621 ( -4.839 -1.512 1.066) 5.181 3.652 ( -0.452 -1.299 0.900) 1.644 3.835 ( -1.179 -0.326 3.469) 3.678 3.850 ( -1.241 0.536 -3.763) 3.998 3.967 ( -0.359 -1.167 0.158) 1.231 4.192 ( 1.201 -1.402 -4.101) 4.498 4.309 ( 0.547 6.555 0.446) 6.593 4.337 ( 2.568 -2.057 -0.105) 3.292 4.506 ( 1.748 1.006 0.498) 2.078 4.529 ( 4.307 1.478 0.738) 4.612 4.925 ( 3.550 2.359 -2.301) 4.843 5.264 ( -4.719 -2.837 -0.553) 5.534 ======================= Grid point 58 (13/54) ======================= q-point: ( 0.43 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 3.573 1.485 11.654) 12.280 1.232 ( 15.245 9.565 -2.253) 18.138 1.646 ( -5.646 -5.943 -4.526) 9.363 1.857 ( 1.537 5.054 7.866) 9.476 2.037 ( 2.574 -0.021 5.292) 5.885 2.190 ( -5.401 -3.069 8.942) 10.888 2.692 ( 1.523 -1.964 1.087) 2.713 2.838 ( -3.146 1.168 -2.681) 4.295 3.059 ( -2.336 1.557 0.111) 2.809 3.132 ( -0.410 -3.972 -0.297) 4.004 3.230 ( -0.456 -0.558 3.264) 3.342 3.462 ( -0.917 -1.121 -6.751) 6.905 3.544 ( -2.353 -0.046 -2.866) 3.709 3.648 ( -0.127 -0.000 1.936) 1.940 3.837 ( 0.619 -0.110 2.945) 3.012 3.842 ( -0.487 0.507 -4.308) 4.365 3.958 ( 0.141 -0.208 -1.038) 1.068 4.195 ( 0.508 -0.906 -8.604) 8.667 4.351 ( -0.240 1.520 -0.238) 1.557 4.362 ( 0.638 0.739 2.766) 2.933 4.523 ( 0.777 -0.189 4.223) 4.298 4.616 ( 2.238 0.734 -0.064) 2.356 4.987 ( 1.169 1.023 -1.278) 2.012 5.185 ( -1.654 -1.119 -4.908) 5.299 ======================= Grid point 63 (14/54) ======================= q-point: ( 0.14 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 10.042 16.419 -1.936) 19.343 0.767 ( 6.251 12.452 13.179) 19.179 1.360 ( 9.696 16.178 20.959) 28.196 1.922 ( -3.091 -4.817 -0.175) 5.726 2.206 ( -2.427 -5.779 1.338) 6.409 2.278 ( -2.497 -3.517 7.065) 8.278 2.620 ( 1.836 4.157 -1.051) 4.664 3.024 ( -4.858 -3.702 -6.933) 9.240 3.046 ( 1.121 -6.811 -1.932) 7.168 3.234 ( -4.269 0.681 1.231) 4.494 3.309 ( 0.795 -2.979 -1.918) 3.631 3.487 ( 0.884 1.880 -8.952) 9.190 3.633 ( -1.736 -4.230 4.812) 6.638 3.678 ( -2.861 -3.227 0.001) 4.312 3.846 ( -0.144 -2.976 -2.776) 4.072 3.860 ( -0.520 -1.385 4.447) 4.687 3.947 ( -1.660 -1.300 -1.528) 2.604 4.196 ( -2.476 0.111 -1.924) 3.137 4.274 ( 5.511 3.063 -2.741) 6.875 4.356 ( 0.949 3.221 2.853) 4.406 4.492 ( 4.112 6.879 -1.990) 8.258 4.510 ( -0.684 0.306 1.080) 1.314 4.900 ( 2.446 3.842 -2.734) 5.312 5.291 ( -3.698 -6.274 1.224) 7.385 ======================= Grid point 64 (15/54) ======================= q-point: ( 0.29 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 2.800 13.023 6.124) 14.661 1.088 ( 14.277 14.650 -1.168) 20.490 1.621 ( 3.613 1.723 9.383) 10.201 1.865 ( 1.756 0.773 4.800) 5.170 2.048 ( -6.158 -4.844 2.663) 8.275 2.191 ( -1.801 -6.929 5.868) 9.257 2.681 ( 0.552 3.201 -0.523) 3.290 2.917 ( -3.981 0.031 -5.289) 6.620 3.024 ( 3.401 -6.599 0.808) 7.468 3.145 ( -4.970 -1.011 1.487) 5.285 3.276 ( -2.127 1.722 2.645) 3.806 3.464 ( -1.502 -2.216 -5.340) 5.974 3.578 ( -1.122 -4.599 2.988) 5.598 3.621 ( -0.424 -0.103 -4.299) 4.321 3.807 ( 0.537 -4.927 -3.244) 5.923 3.862 ( -0.382 2.446 3.674) 4.430 3.942 ( 0.853 0.734 -3.590) 3.762 4.158 ( 0.775 -3.674 -5.118) 6.347 4.344 ( -1.184 3.889 -0.787) 4.141 4.447 ( 1.778 5.428 1.110) 5.818 4.488 ( 0.413 -1.675 3.912) 4.275 4.637 ( 2.262 8.002 -0.086) 8.317 4.965 ( 1.606 0.782 -3.202) 3.667 5.172 ( -1.994 -5.803 -2.437) 6.603 ======================= Grid point 65 (16/54) ======================= q-point: ( 0.43 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -5.103 10.601 6.673) 13.526 1.415 ( -8.181 2.287 2.762) 8.933 1.532 ( 8.930 0.998 -7.384) 11.631 1.878 ( -6.228 -5.167 8.318) 11.604 2.011 ( 7.892 -2.572 5.849) 10.154 2.109 ( 0.234 -2.165 6.422) 6.781 2.743 ( 1.858 5.914 2.301) 6.612 2.836 ( -5.047 -1.415 -2.731) 5.910 3.008 ( 0.258 -3.581 -0.374) 3.610 3.106 ( 3.014 -0.474 1.464) 3.384 3.280 ( -1.805 4.466 3.379) 5.884 3.443 ( 1.327 -0.644 -6.455) 6.622 3.519 ( -0.042 -3.347 0.730) 3.426 3.616 ( 0.439 -0.890 -1.753) 2.014 3.785 ( 2.794 -4.873 -2.697) 6.232 3.878 ( -1.317 2.801 3.486) 4.662 3.953 ( -0.844 0.603 -4.740) 4.852 4.158 ( 4.119 -5.003 -7.084) 9.601 4.350 ( -3.216 5.150 -2.303) 6.494 4.438 ( -2.573 0.641 7.741) 8.182 4.528 ( 0.611 1.122 2.556) 2.858 4.718 ( -3.585 7.712 -3.110) 9.055 4.971 ( 0.592 -2.363 -0.395) 2.468 5.123 ( 2.961 -4.547 -5.324) 7.602 ======================= Grid point 67 (17/54) ======================= q-point: (-0.43 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -13.637 4.431 3.849) 14.847 1.072 ( -18.038 -5.413 -0.056) 18.833 1.646 ( -8.967 -4.740 16.861) 19.677 1.823 ( 6.559 2.627 -3.108) 7.719 2.060 ( 3.642 1.783 0.588) 4.097 2.191 ( 7.214 -1.830 9.461) 12.037 2.720 ( -5.105 -1.634 -2.283) 5.826 2.877 ( 5.294 6.126 0.154) 8.098 2.993 ( 2.354 -3.428 -2.454) 4.829 3.191 ( 5.315 0.212 -0.242) 5.325 3.281 ( -2.107 2.665 3.820) 5.112 3.474 ( 2.042 -0.371 -5.774) 6.135 3.546 ( 4.628 0.322 1.638) 4.919 3.628 ( 1.527 -0.092 -3.282) 3.621 3.799 ( 2.880 -2.418 -3.646) 5.238 3.866 ( -2.247 1.544 4.740) 5.468 3.938 ( 0.057 -0.858 -3.547) 3.649 4.185 ( 3.800 -4.371 -5.958) 8.310 4.329 ( -5.481 5.600 -1.250) 7.935 4.403 ( -1.924 0.372 5.401) 5.746 4.520 ( -0.812 -0.927 3.602) 3.807 4.649 ( -8.349 1.532 -4.196) 9.469 4.956 ( -1.094 -0.715 -1.334) 1.868 5.176 ( 5.842 -1.308 -2.911) 6.657 ======================= Grid point 72 (18/54) ======================= q-point: ( 0.29 0.29 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 1.088 12.692 -3.776) 13.286 1.324 ( 12.578 7.384 1.998) 14.722 1.625 ( -10.825 -4.453 0.532) 11.717 1.773 ( 8.332 -0.902 14.283) 16.560 1.980 ( -8.449 -8.953 12.621) 17.631 2.083 ( 1.434 1.350 -5.870) 6.191 2.773 ( -0.041 3.707 0.957) 3.828 2.892 ( 2.474 -0.879 -1.579) 3.064 2.956 ( -0.044 -0.856 -1.484) 1.714 3.084 ( -3.255 -3.214 3.942) 6.038 3.347 ( 1.657 3.709 3.399) 5.297 3.427 ( -1.630 -0.797 -5.182) 5.491 3.464 ( -1.295 -5.145 2.145) 5.723 3.631 ( 0.947 0.991 -3.243) 3.521 3.707 ( -2.363 -3.591 -2.388) 4.917 3.916 ( 0.725 1.763 5.068) 5.415 3.975 ( 2.118 2.222 -7.567) 8.166 4.074 ( -2.944 -3.743 -7.718) 9.069 4.422 ( -0.266 2.706 5.886) 6.483 4.450 ( 2.154 -1.433 4.139) 4.882 4.543 ( 0.985 3.001 -2.322) 3.920 4.823 ( 4.022 8.713 -3.153) 10.101 4.950 ( 0.293 -1.975 -1.290) 2.378 5.036 ( -4.340 -6.396 -3.884) 8.650 ======================= Grid point 110 (19/54) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 0.000 -0.000 21.018) 21.018 0.918 ( -0.000 0.000 21.018) 21.018 1.339 ( 0.000 0.000 29.985) 29.985 2.163 ( -0.000 0.000 2.424) 2.424 2.262 ( -0.000 0.000 0.604) 0.604 2.262 ( -0.000 0.000 0.604) 0.604 2.899 ( 0.000 0.000 16.064) 16.064 3.014 ( -0.000 0.000 -10.777) 10.777 3.014 ( 0.000 0.000 -10.777) 10.777 3.088 ( 0.000 0.000 -6.450) 6.450 3.088 ( 0.000 -0.000 -6.450) 6.450 3.335 ( -0.000 0.000 0.289) 0.289 3.890 ( 0.000 0.000 -5.363) 5.363 3.895 ( -0.000 0.000 -3.968) 3.968 3.895 ( 0.000 -0.000 -3.968) 3.968 3.936 ( -0.000 0.000 -6.518) 6.518 3.936 ( 0.000 0.000 -6.518) 6.518 4.108 ( 0.000 0.000 5.028) 5.028 4.108 ( -0.000 -0.000 5.028) 5.028 4.292 ( -0.000 0.000 1.999) 1.999 4.292 ( 0.000 0.000 1.999) 1.999 4.438 ( 0.000 0.000 -4.102) 4.102 4.737 ( -0.000 0.000 -2.647) 2.647 5.544 ( -0.000 0.000 -3.179) 3.179 ======================= Grid point 111 (20/54) ======================= q-point: ( 0.14 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -3.721 -2.117 21.077) 21.507 0.977 ( 4.574 2.626 19.638) 20.334 1.564 ( 13.459 7.717 24.294) 28.825 2.060 ( -5.527 -3.134 3.619) 7.312 2.265 ( -0.368 -0.135 0.791) 0.883 2.356 ( 4.438 2.476 0.297) 5.091 2.718 ( -9.790 -5.667 4.496) 12.172 2.937 ( -4.663 -1.215 -7.321) 8.764 3.017 ( 3.043 -1.960 -6.199) 7.178 3.145 ( 0.137 4.633 -7.177) 8.544 3.230 ( 6.695 1.507 -2.205) 7.208 3.302 ( -1.561 -0.935 -0.301) 1.844 3.789 ( -6.029 -2.713 -2.812) 7.184 3.833 ( -3.284 -1.914 -3.224) 4.984 3.855 ( -1.387 -3.210 -2.678) 4.405 3.916 ( -5.224 0.054 0.762) 5.280 3.969 ( 1.071 -0.531 -2.125) 2.438 4.102 ( 0.203 0.806 -1.293) 1.537 4.166 ( 4.619 1.151 -1.928) 5.135 4.312 ( 0.912 1.313 1.773) 2.387 4.351 ( 4.431 2.488 0.054) 5.082 4.471 ( 2.528 1.422 -2.146) 3.608 4.767 ( 2.342 1.325 -4.008) 4.827 5.452 ( -6.638 -3.835 -0.617) 7.691 ======================= Grid point 112 (21/54) ======================= q-point: ( 0.29 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 9.833 5.805 10.233) 15.333 1.115 ( 6.211 3.700 17.357) 18.802 1.811 ( 1.773 -1.430 10.013) 10.269 1.974 ( 1.613 3.140 10.375) 10.959 2.184 ( -7.177 -2.946 0.804) 7.799 2.401 ( -0.131 -0.944 4.029) 4.140 2.608 ( 2.088 1.198 -0.823) 2.544 2.855 ( -1.713 -2.781 -3.675) 4.917 3.047 ( 1.242 -0.762 -5.629) 5.815 3.144 ( -4.656 3.832 -0.979) 6.109 3.278 ( 0.471 0.400 -6.069) 6.101 3.324 ( 3.042 -2.968 -0.557) 4.286 3.639 ( -6.962 -3.718 0.386) 7.902 3.737 ( -4.471 -0.384 4.204) 6.149 3.813 ( 0.004 -2.590 -5.983) 6.520 3.836 ( -2.589 0.906 1.033) 2.931 3.971 ( 0.687 -1.131 -0.720) 1.506 4.101 ( -1.541 0.554 -2.650) 3.115 4.254 ( 4.684 -1.196 -4.528) 6.624 4.339 ( 0.022 2.083 1.116) 2.363 4.473 ( 4.568 3.354 -3.351) 6.584 4.542 ( 2.900 1.957 0.075) 3.500 4.842 ( 4.008 1.998 -5.613) 7.180 5.273 ( -7.553 -4.380 0.920) 8.780 ======================= Grid point 113 (22/54) ======================= q-point: ( 0.43 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 16.221 6.834 1.592) 17.674 1.243 ( 2.826 5.111 16.104) 17.131 1.601 ( -13.289 -9.507 0.875) 16.363 1.964 ( -3.501 -2.132 1.480) 4.358 2.203 ( 4.575 5.807 11.033) 13.281 2.370 ( -1.445 -2.552 6.199) 6.858 2.709 ( 4.718 2.689 -1.215) 5.565 2.804 ( -1.432 -3.293 -0.332) 3.606 3.050 ( -0.591 1.833 -3.409) 3.916 3.087 ( -3.404 0.243 0.259) 3.423 3.291 ( 1.051 -2.489 2.654) 3.787 3.342 ( 2.509 1.132 -8.923) 9.338 3.475 ( -6.127 -3.082 1.552) 7.032 3.695 ( -1.237 1.105 3.404) 3.787 3.807 ( 0.124 0.399 -7.335) 7.347 3.815 ( 0.034 -1.097 1.045) 1.515 3.978 ( 0.840 -0.425 0.659) 1.150 4.070 ( -1.531 -0.029 -1.665) 2.263 4.305 ( 2.288 -1.232 -5.509) 6.091 4.354 ( -0.581 1.593 0.303) 1.723 4.558 ( 2.042 0.786 -1.384) 2.589 4.597 ( 0.787 1.453 -2.872) 3.313 4.954 ( 5.513 2.788 -3.425) 7.064 5.101 ( -6.673 -3.774 -1.095) 7.744 ======================= Grid point 118 (23/54) ======================= q-point: ( 0.14 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 3.195 5.352 14.223) 15.529 1.091 ( 4.434 7.605 16.860) 19.019 1.789 ( 5.313 11.691 19.315) 23.195 1.965 ( -1.833 -5.599 3.780) 6.999 2.224 ( -2.522 -5.523 0.929) 6.142 2.400 ( -0.583 0.028 3.052) 3.107 2.602 ( -0.804 -1.509 -0.264) 1.730 2.872 ( -2.366 -2.537 -6.242) 7.142 3.032 ( -1.189 1.309 -0.913) 1.990 3.171 ( 4.592 -3.445 -8.628) 10.363 3.274 ( -0.478 0.255 -3.497) 3.539 3.315 ( -1.139 5.078 0.631) 5.242 3.689 ( -2.831 -6.062 0.560) 6.713 3.757 ( -2.032 -4.497 1.206) 5.080 3.792 ( -3.253 -5.090 -3.339) 6.902 3.903 ( 3.341 -1.736 -0.728) 3.835 3.917 ( -3.873 0.493 0.169) 3.908 4.147 ( 0.547 -1.899 -1.327) 2.380 4.200 ( -0.168 5.492 -3.788) 6.673 4.363 ( 2.049 2.788 -0.950) 3.588 4.432 ( 3.788 4.718 -2.679) 6.617 4.523 ( 1.897 3.165 -0.126) 3.692 4.814 ( 1.517 3.020 -5.413) 6.382 5.321 ( -4.502 -7.771 1.000) 9.036 ======================= Grid point 119 (24/54) ======================= q-point: ( 0.29 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 11.049 9.575 4.949) 15.436 1.265 ( 4.292 9.247 13.173) 16.657 1.756 ( -10.239 -2.667 5.765) 12.050 2.000 ( -2.057 -2.341 -0.508) 3.158 2.118 ( 5.519 -3.144 10.747) 12.484 2.347 ( -1.770 -4.348 6.785) 8.251 2.666 ( 3.755 4.559 -1.208) 6.028 2.817 ( -2.053 0.509 -3.925) 4.458 3.048 ( 1.370 -0.563 -0.099) 1.485 3.122 ( -2.261 -6.174 -1.746) 6.803 3.318 ( 0.008 3.279 -7.126) 7.844 3.326 ( -0.504 4.714 0.656) 4.786 3.559 ( -5.720 -3.375 1.929) 6.916 3.677 ( -0.171 -6.513 3.726) 7.506 3.720 ( 1.207 -4.890 -6.477) 8.205 3.868 ( -2.265 1.243 0.451) 2.623 3.954 ( 1.429 1.972 0.888) 2.592 4.100 ( 0.461 -5.088 0.360) 5.121 4.260 ( -1.794 6.345 -6.304) 9.123 4.432 ( 2.304 3.264 -1.160) 4.160 4.524 ( 1.378 2.366 -2.153) 3.483 4.601 ( 2.107 3.154 -3.211) 4.970 4.882 ( 3.692 1.665 -4.590) 6.122 5.153 ( -5.260 -6.739 0.741) 8.581 ======================= Grid point 120 (25/54) ======================= q-point: ( 0.43 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -0.003 1.738 10.333) 10.478 1.401 ( -3.945 -1.061 -3.426) 5.332 1.555 ( -1.277 10.485 9.208) 14.013 1.929 ( 0.821 -1.050 -2.408) 2.752 2.176 ( -0.717 -7.200 11.289) 13.408 2.303 ( 5.093 -3.614 8.139) 10.259 2.766 ( -2.146 0.490 -4.368) 4.891 2.807 ( 2.378 5.198 2.138) 6.103 3.009 ( -1.577 -5.886 0.582) 6.122 3.063 ( 0.299 0.141 -3.220) 3.237 3.352 ( -0.759 5.033 2.468) 5.657 3.398 ( 1.043 4.384 -8.233) 9.386 3.436 ( -3.245 -0.226 3.376) 4.689 3.622 ( 1.840 -6.552 1.917) 7.071 3.717 ( 3.680 -5.193 -4.603) 7.855 3.856 ( -0.932 2.026 -0.759) 2.355 3.979 ( -0.899 1.140 2.014) 2.482 4.081 ( 2.945 -4.062 0.153) 5.020 4.274 ( -2.925 5.304 -5.037) 7.878 4.479 ( -2.495 4.167 -2.957) 5.687 4.555 ( 1.484 -0.936 -0.092) 1.758 4.621 ( -2.703 1.852 -6.403) 7.193 4.996 ( 7.146 1.113 -1.508) 7.388 5.002 ( -4.324 -5.205 -1.431) 6.917 ======================= Grid point 122 (26/54) ======================= q-point: (-0.43 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -14.084 -4.879 5.427) 15.863 1.255 ( -9.249 1.578 12.498) 15.628 1.807 ( 8.203 7.410 1.340) 11.136 1.995 ( -2.989 -1.318 14.502) 14.866 2.053 ( 5.366 -3.192 0.517) 6.265 2.369 ( 3.877 -1.892 6.177) 7.534 2.670 ( -5.815 -1.144 -2.347) 6.374 2.864 ( -0.774 -0.400 -1.578) 1.802 3.005 ( 4.063 0.754 3.403) 5.353 3.086 ( 2.163 1.054 -7.525) 7.900 3.322 ( -4.192 -0.120 -8.591) 9.560 3.383 ( -1.778 1.469 4.486) 5.044 3.551 ( 6.382 3.546 0.518) 7.319 3.634 ( 5.374 -1.579 3.598) 6.657 3.735 ( 3.598 -3.714 -5.211) 7.342 3.874 ( 0.136 2.428 -0.975) 2.621 3.952 ( -1.664 -1.137 1.488) 2.505 4.109 ( 3.234 -2.192 -0.702) 3.970 4.267 ( -3.420 3.666 -3.482) 6.104 4.434 ( -4.015 -0.152 -2.848) 4.925 4.526 ( -4.445 0.127 -3.883) 5.904 4.580 ( -2.520 0.298 -1.044) 2.744 4.890 ( -3.500 -2.663 -4.924) 6.602 5.153 ( 8.560 1.213 0.824) 8.684 ======================= Grid point 127 (27/54) ======================= q-point: ( 0.29 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 5.704 10.464 3.022) 12.295 1.401 ( 1.969 1.387 4.865) 5.428 1.708 ( -3.225 -2.184 7.276) 8.253 1.919 ( -2.162 -3.318 -7.465) 8.450 2.086 ( 4.285 1.830 13.132) 13.934 2.228 ( -5.341 -6.326 10.412) 13.303 2.772 ( 2.728 4.124 -3.029) 5.799 2.867 ( -1.844 3.204 -1.632) 4.041 2.953 ( 0.481 -5.760 1.154) 5.894 3.063 ( -0.410 -0.505 -2.205) 2.299 3.389 ( 2.179 3.785 -3.438) 5.558 3.442 ( -1.493 4.314 5.277) 6.978 3.503 ( 1.671 -3.685 -0.710) 4.108 3.532 ( -1.485 -3.329 -1.594) 3.979 3.627 ( -3.010 -4.104 -2.922) 5.869 3.897 ( 0.934 1.689 0.096) 1.933 3.983 ( -0.173 -2.494 1.083) 2.724 4.009 ( -1.556 -0.207 0.961) 1.840 4.391 ( 2.287 3.966 -7.194) 8.527 4.470 ( 1.459 2.221 -0.754) 2.762 4.540 ( -1.523 -1.811 -0.670) 2.459 4.682 ( 2.972 3.796 -9.748) 10.875 4.919 ( 0.748 2.310 -1.411) 2.809 5.010 ( -3.438 -6.336 1.164) 7.302 ======================= Grid point 165 (28/54) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 0.000 0.000 18.646) 18.646 1.332 ( 0.000 0.000 18.646) 18.646 1.913 ( 0.000 0.000 24.780) 24.780 2.257 ( -0.000 0.000 6.143) 6.143 2.274 ( 0.000 0.000 0.134) 0.134 2.274 ( 0.000 0.000 0.134) 0.134 2.831 ( -0.000 0.000 -6.456) 6.456 2.831 ( 0.000 0.000 -6.456) 6.456 2.954 ( -0.000 0.000 -5.798) 5.798 2.954 ( 0.000 -0.000 -5.798) 5.798 3.200 ( 0.000 -0.000 12.084) 12.084 3.360 ( -0.000 -0.000 2.435) 2.435 3.725 ( -0.000 0.000 -10.333) 10.333 3.725 ( -0.000 0.000 -10.333) 10.333 3.748 ( -0.000 0.000 -10.911) 10.911 3.748 ( -0.000 0.000 -10.911) 10.911 3.766 ( 0.000 0.000 -6.280) 6.280 4.251 ( 0.000 0.000 6.860) 6.860 4.251 ( -0.000 0.000 6.860) 6.860 4.355 ( 0.000 0.000 3.494) 3.494 4.355 ( -0.000 -0.000 3.494) 3.494 4.358 ( 0.000 -0.000 -3.929) 3.929 4.676 ( -0.000 0.000 -2.346) 2.346 5.454 ( 0.000 0.000 -5.666) 5.666 ======================= Grid point 166 (29/54) ======================= q-point: ( 0.14 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -5.548 -3.261 19.926) 20.939 1.371 ( 3.095 1.870 17.980) 18.340 2.018 ( 5.283 3.178 18.389) 19.395 2.155 ( -3.538 -2.723 4.569) 6.388 2.273 ( -0.828 0.271 -0.389) 0.954 2.367 ( 3.803 1.987 1.517) 4.551 2.724 ( -8.957 -4.768 -1.859) 10.316 2.810 ( -1.105 -0.823 -4.412) 4.622 2.899 ( 1.335 -0.442 -4.494) 4.709 2.989 ( 2.083 2.191 -6.455) 7.127 3.296 ( -2.010 1.363 4.412) 5.036 3.344 ( 4.742 -0.188 5.130) 6.988 3.637 ( -5.118 -1.473 -10.745) 11.992 3.712 ( 1.612 -0.510 -8.009) 8.185 3.730 ( -0.612 -3.403 -7.079) 7.879 3.794 ( -1.462 5.132 -9.695) 11.067 3.865 ( 6.961 1.465 -8.123) 10.797 4.179 ( -4.455 -2.330 6.367) 8.113 4.217 ( -1.737 -1.683 5.299) 5.825 4.364 ( -0.327 1.728 2.444) 3.011 4.383 ( 2.153 -0.177 2.314) 3.166 4.435 ( 5.285 2.977 -1.418) 6.229 4.673 ( -0.044 -0.027 -3.921) 3.921 5.401 ( -4.099 -2.368 -4.188) 6.320 ======================= Grid point 167 (30/54) ======================= q-point: ( 0.29 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 0.979 0.287 15.906) 15.939 1.476 ( 5.047 3.559 16.783) 17.883 1.945 ( -9.380 -4.115 5.306) 11.536 2.122 ( -2.718 -7.366 0.415) 7.862 2.290 ( 2.227 6.328 9.188) 11.377 2.425 ( 0.873 0.594 -0.737) 1.288 2.593 ( -0.717 -0.285 -1.563) 1.743 2.783 ( 0.049 -3.134 -3.499) 4.698 2.955 ( 2.895 3.061 -1.025) 4.336 3.064 ( 3.169 2.687 -5.372) 6.791 3.238 ( -4.146 1.834 3.753) 5.885 3.387 ( 1.725 -5.650 2.732) 6.509 3.541 ( -3.515 -1.808 -11.164) 11.843 3.680 ( -1.750 -0.768 -3.555) 4.036 3.770 ( 2.319 1.011 -0.042) 2.530 3.794 ( -2.068 2.912 -9.080) 9.758 3.959 ( 1.478 0.014 0.443) 1.543 4.103 ( -1.186 -1.006 2.702) 3.117 4.196 ( 2.432 -1.996 -0.158) 3.150 4.359 ( -2.926 2.972 0.307) 4.182 4.419 ( 2.405 -0.682 -1.412) 2.871 4.552 ( 2.520 1.458 1.865) 3.457 4.705 ( 4.025 2.272 -7.255) 8.602 5.271 ( -6.370 -3.699 -1.636) 7.546 ======================= Grid point 168 (31/54) ======================= q-point: ( 0.43 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 7.047 3.502 5.455) 9.575 1.602 ( 2.745 4.636 17.077) 17.907 1.690 ( -9.327 -7.056 7.630) 13.964 1.973 ( -3.871 -4.197 0.183) 5.713 2.392 ( 1.745 3.579 3.983) 5.632 2.429 ( -0.165 -0.526 -0.373) 0.666 2.632 ( 2.723 0.939 -3.388) 4.447 2.736 ( -1.795 -2.218 -5.288) 6.009 3.058 ( 3.895 3.378 2.924) 5.928 3.141 ( 1.782 1.172 -1.290) 2.493 3.187 ( -3.168 1.083 3.008) 4.500 3.331 ( -0.172 -4.780 -0.047) 4.784 3.470 ( -2.045 -1.196 -8.290) 8.622 3.659 ( -0.478 0.423 -0.399) 0.753 3.746 ( -1.801 0.296 -2.949) 3.468 3.831 ( 0.902 0.220 -0.639) 1.127 3.963 ( -0.084 0.378 2.036) 2.073 4.095 ( 0.018 0.242 3.302) 3.311 4.242 ( 3.978 -2.642 -0.781) 4.839 4.328 ( -3.340 2.805 -3.588) 5.647 4.455 ( 1.700 -0.007 -6.889) 7.096 4.555 ( -0.942 -0.369 -0.032) 1.013 4.850 ( 6.070 3.515 -5.298) 8.790 5.113 ( -5.867 -3.433 0.332) 6.806 ======================= Grid point 173 (32/54) ======================= q-point: ( 0.14 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -1.025 -1.421 18.414) 18.497 1.438 ( 2.836 4.194 16.061) 16.840 2.042 ( 0.288 -7.412 2.935) 7.978 2.115 ( -6.743 4.538 10.536) 13.307 2.255 ( 3.188 -3.492 2.026) 5.144 2.417 ( 0.879 1.647 0.603) 1.961 2.608 ( -1.220 -3.099 0.388) 3.354 2.776 ( -2.639 -0.309 -3.608) 4.481 2.979 ( -0.911 2.738 -2.997) 4.161 2.996 ( 5.286 2.250 -5.607) 8.027 3.264 ( 1.078 -4.446 3.310) 5.646 3.404 ( -2.783 5.414 4.113) 7.346 3.566 ( -2.413 -5.320 -12.531) 13.825 3.659 ( -0.457 -1.302 -3.605) 3.860 3.742 ( -0.193 -0.052 -4.763) 4.767 3.837 ( 4.676 0.392 -6.175) 7.756 3.935 ( -0.725 2.935 -2.684) 4.043 4.131 ( -0.222 -0.563 1.996) 2.086 4.187 ( -2.894 -0.330 3.295) 4.398 4.353 ( 2.175 -1.988 -0.161) 2.951 4.416 ( 0.034 2.310 0.581) 2.382 4.528 ( 2.330 4.182 1.352) 4.974 4.684 ( 1.039 1.855 -6.637) 6.969 5.311 ( -3.464 -5.978 -2.262) 7.270 ======================= Grid point 174 (33/54) ======================= q-point: ( 0.29 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 4.505 5.369 11.573) 13.530 1.542 ( 3.706 1.622 12.780) 13.405 1.902 ( -11.938 0.265 7.934) 14.337 1.950 ( -3.012 -9.019 -1.891) 9.695 2.331 ( 5.700 -1.511 6.533) 8.801 2.432 ( -0.112 -0.517 1.897) 1.970 2.606 ( 0.410 0.732 -4.222) 4.304 2.747 ( -0.290 1.551 -3.185) 3.555 3.018 ( 2.063 0.257 -0.701) 2.194 3.106 ( 3.338 2.972 -3.650) 5.770 3.220 ( -0.753 -3.952 5.168) 6.550 3.388 ( -4.036 5.778 0.258) 7.053 3.464 ( -2.017 -4.614 -12.103) 13.109 3.642 ( -0.351 -1.334 3.496) 3.759 3.758 ( 2.062 -3.090 1.464) 3.993 3.873 ( -2.375 4.279 -6.621) 8.233 3.954 ( 1.638 -0.352 2.680) 3.161 4.126 ( 0.985 -4.176 1.183) 4.450 4.151 ( -1.871 4.557 -1.099) 5.047 4.399 ( 3.433 -0.402 -4.524) 5.693 4.429 ( -1.617 3.033 -3.320) 4.779 4.558 ( -0.323 -1.017 -0.089) 1.071 4.782 ( 5.240 4.750 -4.854) 8.579 5.166 ( -5.144 -6.085 -0.417) 7.979 ======================= Grid point 175 (34/54) ======================= q-point: ( 0.43 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( -0.841 5.249 1.833) 5.623 1.497 ( -0.469 -5.208 12.576) 13.620 1.796 ( -5.279 6.136 12.561) 14.942 1.878 ( 6.029 -3.130 -1.177) 6.894 2.374 ( -0.515 -4.220 5.555) 6.995 2.410 ( 1.375 -0.914 2.045) 2.628 2.625 ( 1.796 -1.455 -6.935) 7.310 2.768 ( -1.781 4.425 -4.653) 6.663 3.022 ( 1.261 -5.209 1.679) 5.616 3.152 ( -0.261 0.701 7.774) 7.810 3.190 ( -1.152 0.891 -5.150) 5.352 3.391 ( 2.182 -2.704 -9.354) 9.979 3.436 ( -1.348 6.966 -1.171) 7.192 3.620 ( -0.442 -1.401 4.660) 4.886 3.747 ( 0.439 -2.737 3.538) 4.494 3.870 ( -2.080 3.735 -2.503) 4.954 3.965 ( -0.431 -0.017 0.070) 0.437 4.110 ( 1.145 -2.770 1.043) 3.174 4.184 ( 1.954 1.188 -1.743) 2.876 4.395 ( -4.049 2.298 -4.850) 6.723 4.466 ( 1.100 1.360 -7.643) 7.840 4.534 ( 0.412 -1.597 -0.288) 1.674 4.897 ( -0.298 0.431 -4.174) 4.207 5.048 ( 1.254 -2.023 1.039) 2.597 ======================= Grid point 177 (35/54) ======================= q-point: (-0.43 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -7.262 -1.654 11.682) 13.854 1.522 ( -2.329 -1.107 12.485) 12.749 1.862 ( 6.274 6.284 3.706) 9.622 2.044 ( 10.354 0.927 1.417) 10.492 2.277 ( -3.741 -4.251 9.285) 10.876 2.426 ( 0.279 -0.082 -0.546) 0.618 2.618 ( -1.514 -0.599 -2.068) 2.632 2.776 ( 0.459 -0.344 -6.684) 6.709 2.986 ( -1.210 -0.399 -0.040) 1.274 3.111 ( -5.005 -1.356 0.172) 5.189 3.187 ( 1.741 1.262 2.467) 3.273 3.447 ( 4.175 0.012 -8.456) 9.430 3.486 ( 0.051 1.816 -1.025) 2.085 3.620 ( 1.814 0.270 -0.184) 1.843 3.726 ( 0.730 -1.926 1.402) 2.491 3.872 ( -3.222 3.517 -3.771) 6.080 3.946 ( 0.185 -1.100 2.234) 2.497 4.116 ( 1.003 0.219 0.232) 1.053 4.219 ( 0.904 -2.307 -0.240) 2.489 4.336 ( -3.185 1.949 -5.523) 6.667 4.457 ( -1.775 -0.047 -2.555) 3.111 4.555 ( 1.292 -0.092 -0.245) 1.318 4.783 ( -6.672 -2.160 -5.026) 8.628 5.166 ( 7.817 1.376 -0.425) 7.949 ======================= Grid point 182 (36/54) ======================= q-point: ( 0.29 0.29 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 4.776 9.873 8.209) 13.699 1.527 ( -0.150 -3.185 7.349) 8.011 1.759 ( -4.520 -7.773 -4.271) 9.954 1.924 ( -1.054 0.615 10.447) 10.518 2.320 ( 2.178 1.701 8.340) 8.786 2.394 ( -1.817 -2.835 5.359) 6.329 2.602 ( -0.690 -0.535 -10.820) 10.855 2.832 ( 2.240 4.879 -2.011) 5.733 2.958 ( -1.401 -4.179 0.318) 4.419 3.163 ( 0.441 0.994 8.603) 8.671 3.208 ( 1.536 2.804 -7.917) 8.539 3.323 ( -2.957 -5.546 -12.211) 13.733 3.550 ( 0.917 6.199 2.952) 6.927 3.629 ( 1.419 -0.849 7.425) 7.607 3.681 ( -1.357 -3.199 3.516) 4.944 3.947 ( 1.638 1.038 3.969) 4.417 3.952 ( 0.544 1.846 -7.124) 7.379 4.037 ( -2.782 -3.817 2.849) 5.516 4.220 ( 0.240 1.292 -7.706) 7.818 4.425 ( 2.902 2.802 -3.543) 5.368 4.481 ( -0.699 1.801 -5.687) 6.006 4.513 ( -0.880 -3.058 -2.582) 4.098 4.889 ( 3.075 5.290 -1.740) 6.361 5.032 ( -3.622 -6.203 0.158) 7.185 ======================= Grid point 220 (37/54) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 0.000 0.000 14.818) 14.818 1.682 ( -0.000 0.000 14.818) 14.818 2.245 ( 0.000 0.000 -3.371) 3.371 2.245 ( -0.000 0.000 -3.371) 3.371 2.339 ( -0.000 0.000 15.433) 15.433 2.399 ( -0.000 0.000 7.068) 7.068 2.762 ( -0.000 0.000 0.038) 0.038 2.762 ( -0.000 0.000 0.038) 0.038 2.875 ( 0.000 0.000 -1.356) 1.356 2.875 ( 0.000 -0.000 -1.356) 1.356 3.378 ( 0.000 0.000 5.103) 5.103 3.445 ( -0.000 0.000 5.254) 5.254 3.502 ( 0.000 0.000 -10.565) 10.565 3.502 ( 0.000 0.000 -10.565) 10.565 3.507 ( 0.000 0.000 -11.699) 11.699 3.507 ( 0.000 0.000 -11.699) 11.699 3.652 ( 0.000 0.000 -3.440) 3.440 4.236 ( 0.000 -0.000 -8.674) 8.674 4.371 ( 0.000 0.000 4.595) 4.595 4.371 ( 0.000 0.000 4.595) 4.595 4.420 ( 0.000 0.000 2.559) 2.559 4.420 ( 0.000 0.000 2.559) 2.559 4.698 ( -0.000 -0.000 5.362) 5.362 5.307 ( -0.000 0.000 -8.462) 8.462 ======================= Grid point 221 (38/54) ======================= q-point: ( 0.14 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -4.999 -2.941 15.899) 16.924 1.708 ( 2.122 1.292 14.185) 14.401 2.181 ( -4.554 -2.036 -1.456) 5.197 2.205 ( -3.291 -2.253 -3.453) 5.276 2.343 ( 0.441 -0.818 9.127) 9.175 2.449 ( 2.692 2.378 5.911) 6.917 2.696 ( -7.213 -2.554 0.049) 7.652 2.762 ( 0.785 -2.255 -0.149) 2.392 2.860 ( 1.221 2.773 0.363) 3.052 2.920 ( 4.114 1.284 -0.147) 4.313 3.356 ( -3.559 -0.902 -0.267) 3.682 3.387 ( -5.185 -1.813 -10.830) 12.143 3.444 ( 3.708 -4.985 1.447) 6.379 3.501 ( -2.799 5.404 -11.652) 13.146 3.588 ( 6.452 1.312 -4.564) 8.011 3.643 ( 5.642 3.323 -5.014) 8.247 3.700 ( 4.712 2.939 -4.639) 7.236 4.298 ( 0.917 0.032 -4.372) 4.467 4.305 ( -4.374 -2.208 5.297) 7.216 4.345 ( 0.916 1.005 0.480) 1.442 4.422 ( 0.268 -0.597 1.329) 1.481 4.429 ( 0.505 0.750 1.336) 1.613 4.686 ( -1.003 -0.564 5.917) 6.028 5.279 ( -2.295 -1.326 -7.523) 7.977 ======================= Grid point 222 (39/54) ======================= q-point: ( 0.29 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -3.934 -2.548 14.766) 15.492 1.782 ( 3.488 2.797 11.896) 12.709 2.045 ( -8.274 -1.933 2.918) 8.984 2.103 ( -2.472 -5.521 -1.538) 6.241 2.324 ( -0.099 -2.710 -2.391) 3.616 2.486 ( -5.861 3.622 5.555) 8.850 2.577 ( 1.172 -1.110 0.651) 1.741 2.740 ( 0.012 -2.892 0.245) 2.903 2.947 ( 2.983 3.696 -1.804) 5.080 3.035 ( 6.145 2.292 1.188) 6.666 3.268 ( -3.924 -2.838 -11.663) 12.628 3.304 ( -2.240 0.609 0.145) 2.325 3.447 ( 1.642 -4.272 3.746) 5.914 3.502 ( -2.527 4.256 -13.515) 14.392 3.698 ( 2.907 1.515 2.062) 3.873 3.777 ( 7.057 0.991 0.381) 7.136 3.865 ( 6.626 5.303 -7.532) 11.347 4.206 ( -3.861 -1.033 5.989) 7.200 4.230 ( -2.724 -2.961 0.138) 4.026 4.348 ( -3.690 1.745 -1.051) 4.215 4.396 ( -0.313 -3.985 -0.293) 4.008 4.555 ( 7.117 4.429 -5.936) 10.272 4.656 ( -0.872 -0.389 7.390) 7.451 5.197 ( -4.435 -2.572 -5.501) 7.519 ======================= Grid point 223 (40/54) ======================= q-point: ( 0.43 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -0.651 -0.640 9.599) 9.642 1.869 ( -3.327 5.088 7.167) 9.398 1.906 ( 2.958 -3.883 10.140) 11.253 2.002 ( -3.370 -4.123 3.221) 6.223 2.299 ( -0.155 -1.141 -8.863) 8.938 2.405 ( -3.565 1.312 2.510) 4.553 2.624 ( 1.741 0.589 -0.985) 2.085 2.713 ( -0.249 -1.424 3.380) 3.676 3.015 ( 1.762 0.609 -4.584) 4.949 3.158 ( 1.592 2.840 -8.890) 9.467 3.215 ( 0.968 1.300 -1.665) 2.324 3.275 ( -0.624 -2.212 0.233) 2.310 3.412 ( -1.022 -2.624 9.918) 10.310 3.497 ( -1.540 2.137 -15.147) 15.374 3.750 ( 1.652 0.563 5.383) 5.659 3.864 ( 2.272 -1.074 1.885) 3.141 4.017 ( 3.804 4.468 -3.735) 6.955 4.132 ( -2.052 -3.159 -3.490) 5.135 4.206 ( 0.210 2.437 2.397) 3.424 4.298 ( -2.630 1.020 1.312) 3.111 4.337 ( -0.806 -4.174 -2.160) 4.768 4.598 ( -1.017 -0.245 2.370) 2.590 4.757 ( 5.503 3.191 -2.520) 6.842 5.082 ( -4.182 -2.438 -3.473) 5.958 ======================= Grid point 228 (41/54) ======================= q-point: ( 0.14 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -2.468 -3.842 15.844) 16.489 1.738 ( 1.200 1.256 12.402) 12.523 2.080 ( -2.131 -6.337 0.721) 6.725 2.160 ( -3.629 -2.961 -4.534) 6.519 2.331 ( -3.040 0.293 4.926) 5.796 2.470 ( 3.662 -1.965 3.605) 5.502 2.626 ( -0.150 -2.804 1.798) 3.335 2.718 ( -4.369 -0.882 -0.675) 4.508 2.932 ( 3.630 1.238 -1.032) 3.972 2.982 ( 1.629 6.811 1.368) 7.136 3.293 ( -3.341 -5.768 -11.487) 13.281 3.350 ( 2.243 -2.832 0.786) 3.697 3.392 ( -3.098 2.733 -4.371) 6.014 3.596 ( 7.026 0.126 -1.027) 7.102 3.637 ( -1.470 5.569 -9.653) 11.240 3.713 ( 0.160 3.798 1.432) 4.062 3.827 ( 5.132 7.601 -5.247) 10.566 4.229 ( -1.444 -3.377 4.707) 5.970 4.282 ( -3.811 -1.785 4.617) 6.247 4.315 ( 0.671 -5.415 -3.812) 6.656 4.423 ( -1.135 1.105 -0.463) 1.650 4.510 ( 4.244 6.777 -4.444) 9.148 4.662 ( -0.837 -1.640 6.934) 7.175 5.224 ( -2.288 -3.951 -6.071) 7.597 ======================= Grid point 229 (42/54) ======================= q-point: ( 0.29 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -2.072 1.208 11.905) 12.144 1.782 ( 4.491 -3.022 10.108) 11.466 1.943 ( -5.250 -7.970 2.751) 9.932 2.050 ( -4.236 1.075 1.464) 4.609 2.306 ( -0.744 1.432 -2.600) 3.060 2.524 ( -0.927 -0.780 5.219) 5.358 2.558 ( -0.069 -1.625 0.165) 1.635 2.683 ( 0.377 -0.247 -2.087) 2.135 2.956 ( 1.355 -2.370 -6.571) 7.116 3.133 ( 5.880 4.650 4.140) 8.564 3.193 ( -1.609 -3.412 -8.365) 9.177 3.335 ( -2.041 2.511 -2.883) 4.334 3.408 ( -0.587 1.176 6.657) 6.785 3.617 ( -5.271 5.112 -14.241) 16.023 3.736 ( 7.691 -2.938 -2.456) 8.592 3.752 ( 0.792 3.452 5.684) 6.697 3.981 ( 4.605 4.084 -1.810) 6.416 4.160 ( -4.565 -3.439 -0.140) 5.717 4.208 ( -0.195 -2.160 4.275) 4.794 4.286 ( 1.714 -1.463 -2.168) 3.127 4.391 ( -3.587 1.281 -1.239) 4.006 4.598 ( -0.447 -2.159 0.944) 2.398 4.705 ( 5.253 6.155 -0.108) 8.093 5.119 ( -3.922 -4.815 -4.170) 7.480 ======================= Grid point 230 (43/54) ======================= q-point: ( 0.43 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -1.830 4.060 7.146) 8.420 1.769 ( -0.008 -6.157 12.258) 13.717 1.870 ( 5.909 -5.265 2.933) 8.440 2.028 ( -1.385 4.236 3.467) 5.647 2.321 ( -0.314 3.607 -4.790) 6.004 2.426 ( -5.026 -0.064 2.642) 5.678 2.622 ( 6.048 -3.659 2.461) 7.485 2.675 ( -2.487 1.790 -2.707) 4.089 2.964 ( 3.730 -4.692 -9.067) 10.870 3.151 ( -0.622 -1.198 -7.448) 7.569 3.205 ( 0.038 -2.509 7.328) 7.745 3.370 ( -4.515 5.202 1.110) 6.977 3.402 ( 3.169 5.215 5.382) 8.137 3.546 ( -5.674 1.342 -14.440) 15.573 3.794 ( -1.258 3.134 4.140) 5.342 3.826 ( 5.109 -2.894 -0.172) 5.874 4.037 ( -3.167 -2.541 -0.374) 4.078 4.098 ( 3.897 0.722 -1.844) 4.371 4.160 ( 0.478 -4.787 0.127) 4.813 4.324 ( -3.805 0.760 -1.307) 4.094 4.361 ( 1.425 5.165 -0.280) 5.365 4.567 ( 0.970 -2.640 2.602) 3.831 4.819 ( -1.371 2.307 -3.012) 4.034 5.029 ( 1.318 -2.211 -2.802) 3.805 ======================= Grid point 232 (44/54) ======================= q-point: (-0.43 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -0.219 2.223 11.980) 12.187 1.752 ( 1.998 -3.407 9.257) 10.065 1.950 ( 6.119 0.088 4.843) 7.804 2.083 ( 3.341 1.859 -1.157) 3.994 2.353 ( -1.319 -0.677 -0.646) 1.617 2.387 ( 1.858 4.083 1.529) 4.739 2.634 ( -2.922 0.743 0.189) 3.021 2.683 ( 4.493 -3.050 0.914) 5.507 2.968 ( 0.110 -2.529 -4.364) 5.045 3.106 ( -4.324 -1.126 -0.364) 4.483 3.195 ( 3.129 -0.554 -5.480) 6.335 3.332 ( -2.316 2.193 3.806) 4.965 3.457 ( -2.953 -1.914 -9.420) 10.056 3.535 ( 1.151 8.255 -0.711) 8.365 3.752 ( -4.344 -0.922 -1.314) 4.631 3.810 ( -1.613 -6.078 0.825) 6.343 3.956 ( -4.870 -0.103 -2.240) 5.362 4.163 ( 2.839 1.173 5.169) 6.013 4.197 ( 5.155 0.656 -7.134) 8.826 4.269 ( -0.934 -0.997 3.308) 3.579 4.420 ( 0.559 1.752 -1.032) 2.109 4.589 ( 2.192 -0.393 0.758) 2.352 4.705 ( -7.870 -1.465 -0.051) 8.005 5.119 ( 6.117 0.970 -4.181) 7.473 ======================= Grid point 237 (45/54) ======================= q-point: ( 0.29 0.29 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 2.119 4.965 5.762) 7.896 1.705 ( 1.540 -2.890 9.639) 10.180 1.777 ( -6.452 -6.893 7.476) 12.043 2.070 ( -0.073 0.386 -2.287) 2.321 2.385 ( -0.546 5.733 1.793) 6.032 2.449 ( 6.843 -3.900 1.957) 8.116 2.527 ( -6.858 -2.682 3.976) 8.369 2.735 ( 2.992 3.984 -7.206) 8.761 2.876 ( -3.353 -4.547 -10.715) 12.113 3.157 ( 0.508 -0.242 0.247) 0.614 3.168 ( 0.272 0.121 4.640) 4.650 3.380 ( 0.515 0.402 10.392) 10.413 3.516 ( 0.136 8.742 -9.000) 12.548 3.622 ( 7.441 -4.497 -7.808) 11.686 3.708 ( -6.706 -0.425 -5.282) 8.547 3.838 ( 1.477 3.146 3.011) 4.598 4.030 ( 2.837 1.374 3.307) 4.569 4.090 ( -3.764 -2.334 -2.140) 4.919 4.110 ( -0.847 -3.944 0.729) 4.099 4.341 ( 2.398 2.824 -3.104) 4.834 4.425 ( -0.219 2.252 0.322) 2.285 4.523 ( -1.699 -4.064 2.500) 5.065 4.844 ( 3.758 6.468 -2.252) 7.812 5.003 ( -3.388 -5.826 -2.914) 7.343 ======================= Grid point 275 (46/54) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 0.000 0.000 10.586) 10.586 1.944 ( -0.000 0.000 10.586) 10.586 2.130 ( -0.000 0.000 -7.436) 7.436 2.130 ( 0.000 0.000 -7.436) 7.436 2.524 ( 0.000 0.000 4.177) 4.177 2.537 ( 0.000 0.000 3.815) 3.815 2.821 ( 0.000 0.000 4.569) 4.569 2.821 ( 0.000 0.000 4.569) 4.569 2.878 ( 0.000 0.000 -0.003) 0.003 2.878 ( 0.000 0.000 -0.003) 0.003 3.305 ( 0.000 0.000 -6.021) 6.021 3.305 ( 0.000 0.000 -6.021) 6.021 3.315 ( -0.000 0.000 -6.295) 6.295 3.315 ( -0.000 0.000 -6.295) 6.295 3.439 ( 0.000 0.000 1.744) 1.744 3.478 ( 0.000 0.000 -1.927) 1.927 3.738 ( 0.000 0.000 11.219) 11.219 4.004 ( 0.000 0.000 -12.927) 12.927 4.439 ( -0.000 0.000 1.971) 1.971 4.439 ( -0.000 0.000 1.971) 1.971 4.454 ( -0.000 0.000 0.539) 0.539 4.454 ( 0.000 0.000 0.539) 0.539 4.877 ( -0.000 0.000 10.726) 10.726 5.106 ( 0.000 0.000 -10.730) 10.730 ======================= Grid point 276 (47/54) ======================= q-point: ( 0.14 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( -4.287 -2.676 10.855) 11.973 1.951 ( 0.359 0.472 9.297) 9.316 2.076 ( -3.903 -2.411 -7.597) 8.875 2.106 ( -1.911 -0.978 -5.837) 6.219 2.503 ( -2.796 -1.557 5.830) 6.651 2.543 ( 1.365 0.697 2.059) 2.567 2.752 ( -5.399 -2.031 4.880) 7.556 2.805 ( 0.455 -3.615 3.824) 5.282 2.857 ( -2.446 2.759 -2.145) 4.266 2.910 ( 2.426 0.020 -3.125) 3.956 3.230 ( -2.715 -3.326 -1.695) 4.616 3.278 ( -1.954 2.163 -4.335) 5.224 3.305 ( -1.333 -0.397 -4.711) 4.912 3.370 ( 4.578 0.248 -7.107) 8.457 3.553 ( 6.705 5.230 -0.242) 8.507 3.566 ( 6.439 2.884 -1.899) 7.306 3.801 ( 4.310 2.454 11.743) 12.747 4.074 ( 4.330 2.497 -13.177) 14.093 4.391 ( -3.294 -1.849 2.820) 4.714 4.405 ( -2.541 -1.360 2.008) 3.512 4.436 ( -0.916 -1.028 0.017) 1.378 4.444 ( -1.033 -0.252 -0.183) 1.078 4.871 ( -0.552 -0.317 10.685) 10.704 5.094 ( -1.109 -0.641 -10.169) 10.249 ======================= Grid point 277 (48/54) ======================= q-point: ( 0.29 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( -5.025 -3.643 11.394) 12.975 1.950 ( -2.874 0.689 1.415) 3.276 1.982 ( -1.396 -2.285 -4.227) 5.004 2.052 ( -2.401 -1.218 -3.460) 4.384 2.409 ( -4.318 -2.899 9.448) 10.785 2.567 ( 0.140 0.334 -3.033) 3.055 2.648 ( -3.672 -0.379 9.461) 10.155 2.779 ( 1.843 -4.437 1.952) 5.186 2.851 ( 0.375 -0.334 -6.477) 6.496 2.936 ( -2.431 4.066 -8.161) 9.436 3.170 ( 0.115 -3.039 -0.375) 3.064 3.242 ( -3.203 1.144 -8.522) 9.175 3.347 ( 3.827 2.848 6.160) 7.791 3.485 ( 7.039 0.795 -3.665) 7.976 3.718 ( 5.106 5.261 -1.985) 7.595 3.733 ( 6.789 3.760 -1.207) 7.854 3.886 ( 2.050 0.293 9.556) 9.778 4.106 ( -3.033 -1.748 -9.951) 10.549 4.319 ( -2.286 -0.596 4.139) 4.766 4.362 ( -1.671 0.221 0.417) 1.737 4.400 ( -0.398 -2.795 1.075) 3.022 4.456 ( 2.755 2.403 -3.742) 5.231 4.847 ( -1.405 -0.795 10.081) 10.210 5.047 ( -2.758 -1.599 -8.749) 9.312 ======================= Grid point 278 (49/54) ======================= q-point: ( 0.43 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -2.179 -1.724 11.837) 12.159 1.890 ( -1.824 -0.478 -7.194) 7.437 1.969 ( -0.380 0.150 -0.480) 0.630 2.009 ( -0.919 -0.720 -2.364) 2.637 2.323 ( -1.921 -1.472 12.046) 12.287 2.561 ( -0.417 -0.006 -7.140) 7.153 2.607 ( -1.127 0.242 14.545) 14.590 2.778 ( 1.065 -1.559 2.286) 2.965 2.868 ( 5.091 -5.825 -9.170) 11.998 2.912 ( -6.280 7.327 -9.268) 13.380 3.162 ( 0.908 -1.134 -2.763) 3.122 3.205 ( -1.484 0.338 -8.709) 8.840 3.459 ( 4.079 2.084 11.461) 12.343 3.602 ( 3.328 0.643 3.894) 5.163 3.835 ( 2.859 2.942 -3.641) 5.485 3.846 ( 1.857 1.805 1.121) 2.822 3.895 ( 0.581 0.038 -0.561) 0.809 3.980 ( -5.088 -4.040 -8.425) 10.638 4.292 ( -1.045 0.527 3.021) 3.240 4.324 ( -1.548 -0.865 -0.371) 1.812 4.400 ( 1.574 -0.173 7.136) 7.309 4.548 ( 2.574 1.721 -6.222) 6.950 4.822 ( -0.252 -0.137 7.059) 7.065 4.973 ( -2.622 -1.524 -6.710) 7.363 ======================= Grid point 283 (50/54) ======================= q-point: ( 0.14 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -3.416 -4.641 10.717) 12.169 1.943 ( 0.423 -1.913 6.869) 7.143 2.002 ( -2.809 -3.551 -7.193) 8.499 2.071 ( -1.073 -2.147 -4.064) 4.720 2.451 ( -2.281 -3.483 7.524) 8.599 2.552 ( 0.386 0.306 1.115) 1.219 2.669 ( -1.470 -5.387 3.866) 6.791 2.758 ( -3.866 0.188 1.573) 4.178 2.854 ( -1.800 -3.037 -4.607) 5.804 2.946 ( 4.686 2.569 -6.198) 8.184 3.204 ( -3.471 1.990 3.481) 5.303 3.274 ( 4.072 -1.762 -0.578) 4.475 3.324 ( 3.058 0.107 -4.389) 5.350 3.415 ( -2.306 5.972 -9.902) 11.791 3.640 ( 3.946 4.516 3.774) 7.086 3.727 ( 5.248 8.434 -4.354) 10.846 3.870 ( 1.376 3.225 11.360) 11.889 4.120 ( -0.133 -0.224 -11.427) 11.430 4.334 ( -1.242 -2.879 3.405) 4.629 4.373 ( -0.407 -3.132 2.129) 3.809 4.400 ( -1.853 0.954 -0.330) 2.110 4.447 ( 0.996 0.567 -2.380) 2.641 4.855 ( -0.739 -1.300 10.416) 10.523 5.063 ( -1.356 -2.342 -9.194) 9.584 ======================= Grid point 284 (51/54) ======================= q-point: ( 0.29 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -3.546 -2.075 10.301) 11.090 1.911 ( -1.272 -2.866 -8.905) 9.441 1.949 ( 0.217 -1.734 4.625) 4.944 2.021 ( -1.578 -2.101 0.754) 2.734 2.366 ( -3.679 -0.810 8.178) 9.004 2.567 ( 0.130 0.000 -4.637) 4.638 2.610 ( 1.181 -4.550 2.312) 5.239 2.685 ( -1.689 -2.384 -2.786) 4.037 2.803 ( 0.350 -3.170 4.709) 5.687 3.059 ( 0.510 6.233 -11.999) 13.531 3.172 ( -2.040 3.201 3.785) 5.360 3.320 ( -4.073 4.405 -7.429) 9.549 3.365 ( 4.381 0.560 4.324) 6.181 3.505 ( 7.135 1.376 -3.748) 8.176 3.729 ( 3.032 -2.574 5.787) 7.022 3.879 ( 1.858 0.587 -2.267) 2.989 3.907 ( 1.031 7.369 2.660) 7.902 4.047 ( -4.173 -2.642 -7.172) 8.708 4.287 ( -0.762 -3.759 3.240) 5.021 4.331 ( -1.110 -2.463 0.032) 2.702 4.400 ( 0.307 3.309 4.437) 5.543 4.520 ( 3.138 3.317 -5.819) 7.397 4.825 ( -0.659 -0.923 8.472) 8.547 4.996 ( -2.569 -3.218 -7.414) 8.480 ======================= Grid point 285 (52/54) ======================= q-point: ( 0.43 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( -0.037 1.072 10.324) 10.380 1.879 ( -0.371 -0.432 -8.754) 8.773 1.926 ( 0.552 -2.411 3.771) 4.510 2.004 ( 1.430 -1.198 0.779) 2.022 2.324 ( -1.109 1.965 7.447) 7.781 2.560 ( 0.499 -0.760 -8.392) 8.441 2.589 ( -0.298 -2.083 6.619) 6.946 2.695 ( 5.931 -4.178 -3.778) 8.180 2.783 ( 0.505 -2.591 6.254) 6.788 3.064 ( -6.393 6.886 -9.569) 13.411 3.205 ( 0.432 3.433 -4.465) 5.648 3.276 ( -5.668 6.379 -6.188) 10.541 3.442 ( 2.292 -3.157 10.744) 11.430 3.603 ( 2.160 -0.692 4.535) 5.071 3.734 ( 4.199 -7.054 -3.718) 9.012 3.838 ( -0.874 -2.908 -3.847) 4.901 3.980 ( -1.289 4.715 -0.703) 4.938 4.013 ( -2.875 5.421 -3.134) 6.890 4.242 ( 1.484 -4.075 4.069) 5.947 4.299 ( 0.816 -1.537 -1.638) 2.390 4.445 ( -1.093 3.256 6.350) 7.219 4.566 ( -0.218 -0.171 -3.942) 3.952 4.824 ( -0.260 0.442 4.202) 4.233 4.939 ( 0.930 -1.588 -5.581) 5.877 ======================= Grid point 287 (53/54) ======================= q-point: (-0.43 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 3.695 1.645 10.479) 11.232 1.890 ( 2.172 0.071 0.101) 2.175 1.945 ( 2.823 -0.637 -2.733) 3.980 2.029 ( 1.831 0.168 -2.653) 3.227 2.369 ( 2.991 2.383 7.609) 8.516 2.559 ( -0.348 -0.316 -1.018) 1.122 2.589 ( 2.909 -0.971 5.045) 5.904 2.765 ( 3.414 -5.420 -4.744) 7.972 2.779 ( 4.214 -0.502 1.767) 4.597 3.002 ( -7.172 5.915 -9.531) 13.315 3.235 ( -0.114 2.112 -3.767) 4.320 3.262 ( -3.778 5.704 -0.475) 6.858 3.363 ( -3.269 -4.328 6.416) 8.401 3.563 ( -4.451 -5.504 -8.254) 10.874 3.700 ( 0.665 -2.808 6.804) 7.390 3.848 ( -2.440 1.084 -3.710) 4.571 3.942 ( -5.553 0.443 3.483) 6.570 4.048 ( 4.363 2.000 -6.177) 7.822 4.272 ( 3.432 -0.240 4.500) 5.664 4.326 ( 2.195 -0.052 0.257) 2.210 4.421 ( -1.944 0.268 2.358) 3.067 4.514 ( -4.628 -0.846 -5.384) 7.150 4.825 ( 1.120 0.119 8.494) 8.568 4.997 ( 4.068 0.607 -7.424) 8.487 ======================= Grid point 292 (54/54) ======================= q-point: ( 0.29 0.29 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( -0.657 -0.567 7.950) 7.997 1.874 ( -0.034 -0.377 -8.574) 8.582 1.915 ( 0.824 -0.733 6.198) 6.295 1.967 ( -2.580 -2.554 5.997) 7.010 2.380 ( 1.480 1.965 0.204) 2.469 2.498 ( -2.963 -4.641 -4.073) 6.849 2.584 ( 1.352 1.302 -3.331) 3.824 2.642 ( -2.642 -2.348 -7.222) 8.040 2.761 ( 0.039 -0.618 17.312) 17.323 3.160 ( 3.039 3.067 -18.779) 19.269 3.265 ( 0.088 3.540 7.013) 7.856 3.335 ( 0.953 -0.182 8.106) 8.164 3.441 ( 3.850 3.753 -5.986) 8.046 3.548 ( -2.395 1.847 -9.087) 9.577 3.632 ( -1.357 -4.445 9.456) 10.536 3.820 ( -1.596 -4.141 -6.920) 8.221 4.052 ( 1.035 5.412 1.384) 5.682 4.071 ( 3.446 3.415 0.436) 4.871 4.187 ( -2.513 -4.892 4.297) 6.980 4.275 ( -1.396 -2.575 -3.810) 4.805 4.486 ( 1.871 3.949 4.502) 6.274 4.556 ( -0.026 -0.496 -0.952) 1.074 4.833 ( 1.151 1.990 2.167) 3.159 4.918 ( -2.230 -3.850 -4.878) 6.602 =================== 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 3/12936 10.0 396.267 396.267 548.776 0.000 0.000 -0.000 3/12936 20.0 71.926 71.926 120.537 0.000 -0.000 -0.000 3/12936 30.0 24.989 24.989 44.118 0.000 -0.000 -0.000 3/12936 40.0 12.921 12.921 23.652 0.000 -0.000 -0.000 3/12936 50.0 8.413 8.413 15.825 0.000 -0.000 -0.000 3/12936 60.0 6.231 6.231 11.956 0.000 -0.000 -0.000 3/12936 70.0 4.976 4.976 9.683 0.000 -0.000 -0.000 3/12936 80.0 4.162 4.162 8.184 0.000 -0.000 0.000 3/12936 90.0 3.591 3.591 7.115 0.000 -0.000 0.000 3/12936 100.0 3.167 3.167 6.309 0.000 -0.000 0.000 3/12936 110.0 2.837 2.837 5.676 0.000 -0.000 0.000 3/12936 120.0 2.573 2.573 5.165 0.000 -0.000 0.000 3/12936 130.0 2.356 2.356 4.742 0.000 -0.000 0.000 3/12936 140.0 2.174 2.174 4.385 0.000 -0.000 0.000 3/12936 150.0 2.019 2.019 4.080 0.000 -0.000 0.000 3/12936 160.0 1.885 1.885 3.816 0.000 -0.000 0.000 3/12936 170.0 1.769 1.769 3.584 0.000 -0.000 0.000 3/12936 180.0 1.666 1.666 3.380 0.000 -0.000 0.000 3/12936 190.0 1.575 1.575 3.198 0.000 -0.000 0.000 3/12936 200.0 1.494 1.494 3.035 0.000 -0.000 0.000 3/12936 210.0 1.420 1.420 2.888 0.000 -0.000 0.000 3/12936 220.0 1.354 1.354 2.755 0.000 -0.000 0.000 3/12936 230.0 1.294 1.294 2.634 0.000 -0.000 0.000 3/12936 240.0 1.239 1.239 2.523 0.000 -0.000 0.000 3/12936 250.0 1.188 1.188 2.421 0.000 -0.000 0.000 3/12936 260.0 1.142 1.142 2.327 0.000 -0.000 0.000 3/12936 270.0 1.099 1.099 2.241 0.000 -0.000 0.000 3/12936 280.0 1.059 1.059 2.160 0.000 -0.000 0.000 3/12936 290.0 1.022 1.022 2.085 0.000 -0.000 0.000 3/12936 300.0 0.987 0.987 2.015 0.000 -0.000 0.000 3/12936 310.0 0.955 0.955 1.950 0.000 -0.000 0.000 3/12936 320.0 0.925 0.925 1.889 0.000 -0.000 0.000 3/12936 330.0 0.897 0.897 1.832 0.000 -0.000 0.000 3/12936 340.0 0.870 0.870 1.778 0.000 -0.000 0.000 3/12936 350.0 0.845 0.845 1.727 0.000 -0.000 0.000 3/12936 360.0 0.821 0.821 1.679 0.000 -0.000 0.000 3/12936 370.0 0.799 0.799 1.633 0.000 -0.000 0.000 3/12936 380.0 0.778 0.778 1.590 0.000 -0.000 0.000 3/12936 390.0 0.758 0.758 1.549 0.000 -0.000 0.000 3/12936 400.0 0.739 0.739 1.511 0.000 -0.000 0.000 3/12936 410.0 0.721 0.721 1.474 0.000 -0.000 0.000 3/12936 420.0 0.704 0.704 1.439 0.000 -0.000 0.000 3/12936 430.0 0.687 0.687 1.405 0.000 -0.000 0.000 3/12936 440.0 0.671 0.671 1.373 0.000 -0.000 0.000 3/12936 450.0 0.656 0.656 1.343 0.000 -0.000 0.000 3/12936 460.0 0.642 0.642 1.314 0.000 -0.000 0.000 3/12936 470.0 0.628 0.628 1.286 0.000 -0.000 0.000 3/12936 480.0 0.615 0.615 1.259 0.000 -0.000 0.000 3/12936 490.0 0.603 0.603 1.233 0.000 -0.000 0.000 3/12936 500.0 0.591 0.591 1.209 0.000 -0.000 0.000 3/12936 510.0 0.579 0.579 1.185 0.000 -0.000 0.000 3/12936 520.0 0.568 0.568 1.162 0.000 -0.000 0.000 3/12936 530.0 0.557 0.557 1.140 0.000 -0.000 0.000 3/12936 540.0 0.547 0.547 1.119 0.000 -0.000 0.000 3/12936 550.0 0.537 0.537 1.099 0.000 -0.000 0.000 3/12936 560.0 0.527 0.527 1.079 0.000 -0.000 0.000 3/12936 570.0 0.518 0.518 1.061 0.000 -0.000 0.000 3/12936 580.0 0.509 0.509 1.042 0.000 -0.000 0.000 3/12936 590.0 0.500 0.500 1.025 0.000 -0.000 0.000 3/12936 600.0 0.492 0.492 1.008 0.000 -0.000 0.000 3/12936 610.0 0.484 0.484 0.991 0.000 -0.000 0.000 3/12936 620.0 0.476 0.476 0.975 0.000 -0.000 0.000 3/12936 630.0 0.469 0.469 0.960 0.000 -0.000 0.000 3/12936 640.0 0.461 0.461 0.945 0.000 -0.000 0.000 3/12936 650.0 0.454 0.454 0.930 0.000 -0.000 0.000 3/12936 660.0 0.447 0.447 0.916 0.000 -0.000 0.000 3/12936 670.0 0.441 0.441 0.903 0.000 -0.000 0.000 3/12936 680.0 0.434 0.434 0.889 0.000 -0.000 0.000 3/12936 690.0 0.428 0.428 0.876 0.000 -0.000 0.000 3/12936 700.0 0.422 0.422 0.864 0.000 -0.000 0.000 3/12936 710.0 0.416 0.416 0.852 0.000 -0.000 0.000 3/12936 720.0 0.410 0.410 0.840 0.000 -0.000 0.000 3/12936 730.0 0.404 0.404 0.829 0.000 -0.000 0.000 3/12936 740.0 0.399 0.399 0.817 0.000 -0.000 0.000 3/12936 750.0 0.394 0.394 0.807 0.000 -0.000 0.000 3/12936 760.0 0.388 0.388 0.796 0.000 -0.000 0.000 3/12936 770.0 0.383 0.383 0.786 0.000 -0.000 0.000 3/12936 780.0 0.378 0.378 0.776 0.000 -0.000 0.000 3/12936 790.0 0.374 0.374 0.766 0.000 -0.000 0.000 3/12936 800.0 0.369 0.369 0.756 0.000 -0.000 0.000 3/12936 810.0 0.364 0.364 0.747 0.000 -0.000 0.000 3/12936 820.0 0.360 0.360 0.738 0.000 -0.000 0.000 3/12936 830.0 0.356 0.356 0.729 0.000 -0.000 0.000 3/12936 840.0 0.351 0.351 0.720 0.000 -0.000 0.000 3/12936 850.0 0.347 0.347 0.712 0.000 -0.000 0.000 3/12936 860.0 0.343 0.343 0.704 0.000 -0.000 0.000 3/12936 870.0 0.339 0.339 0.696 0.000 -0.000 0.000 3/12936 880.0 0.335 0.335 0.688 0.000 -0.000 0.000 3/12936 890.0 0.332 0.332 0.680 0.000 -0.000 0.000 3/12936 900.0 0.328 0.328 0.672 0.000 -0.000 0.000 3/12936 910.0 0.324 0.324 0.665 0.000 -0.000 0.000 3/12936 920.0 0.321 0.321 0.658 0.000 -0.000 0.000 3/12936 930.0 0.317 0.317 0.651 0.000 -0.000 0.000 3/12936 940.0 0.314 0.314 0.644 0.000 -0.000 0.000 3/12936 950.0 0.311 0.311 0.637 0.000 -0.000 0.000 3/12936 960.0 0.307 0.307 0.631 0.000 -0.000 0.000 3/12936 970.0 0.304 0.304 0.624 0.000 -0.000 0.000 3/12936 980.0 0.301 0.301 0.618 0.000 -0.000 0.000 3/12936 990.0 0.298 0.298 0.612 0.000 -0.000 0.000 3/12936 1000.0 0.295 0.295 0.605 0.000 -0.000 0.000 3/12936 Thermal conductivity related properties were written into "kappa-m7711.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:22:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|