----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:53:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.395881745488378 0.000000000000000 0.000000000000000 b -2.197940872744189 3.806945263625215 0.000000000000000 c 0.000000000000000 0.000000000000000 14.558245039999999 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.32267297623420 107.868 *2 Ag 0.33333333333333 0.66666666666667 0.42746159054633 107.868 3 Ag 0.66666666666667 0.33333333333333 0.92746159054633 107.868 4 Ag 0.00000000000000 0.00000000000000 0.82267297623420 107.868 *5 I 0.00000000000000 0.00000000000000 0.01688216285667 126.904 *6 I 0.33333333333333 0.66666666666667 0.23298326036280 126.904 7 I 0.66666666666667 0.33333333333333 0.73298326036280 126.904 8 I 0.00000000000000 0.00000000000000 0.51688216285667 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.395881745488378 0.000000000000000 0.000000000000000 b -2.197940872744189 3.806945263625215 0.000000000000000 c 0.000000000000000 0.000000000000000 14.558245039999999 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.32267297623420 107.868 > 1 *2 Ag 0.33333333333333 0.66666666666667 0.42746159054633 107.868 > 2 3 Ag 0.66666666666667 0.33333333333333 0.92746159054633 107.868 > 3 4 Ag 0.00000000000000 0.00000000000000 0.82267297623420 107.868 > 4 *5 I 0.00000000000000 0.00000000000000 0.01688216285667 126.904 > 5 *6 I 0.33333333333333 0.66666666666667 0.23298326036280 126.904 > 6 7 I 0.66666666666667 0.33333333333333 0.73298326036280 126.904 > 7 8 I 0.00000000000000 0.00000000000000 0.51688216285667 126.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.583526981953511 0.000000000000000 0.000000000000000 b -8.791763490976756 15.227781054500859 0.000000000000000 c 0.000000000000000 0.000000000000000 14.558245039999999 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.32267297623420 107.868 > 1 2 Ag 0.25000000000000 0.00000000000000 0.32267297623420 107.868 > 1 3 Ag 0.50000000000000 0.00000000000000 0.32267297623420 107.868 > 1 4 Ag 0.75000000000000 0.00000000000000 0.32267297623420 107.868 > 1 5 Ag 0.00000000000000 0.25000000000000 0.32267297623420 107.868 > 1 6 Ag 0.25000000000000 0.25000000000000 0.32267297623420 107.868 > 1 7 Ag 0.50000000000000 0.25000000000000 0.32267297623420 107.868 > 1 8 Ag 0.75000000000000 0.25000000000000 0.32267297623420 107.868 > 1 9 Ag 0.00000000000000 0.50000000000000 0.32267297623420 107.868 > 1 10 Ag 0.25000000000000 0.50000000000000 0.32267297623420 107.868 > 1 11 Ag 0.50000000000000 0.50000000000000 0.32267297623420 107.868 > 1 12 Ag 0.75000000000000 0.50000000000000 0.32267297623420 107.868 > 1 13 Ag 0.00000000000000 0.75000000000000 0.32267297623420 107.868 > 1 14 Ag 0.25000000000000 0.75000000000000 0.32267297623420 107.868 > 1 15 Ag 0.50000000000000 0.75000000000000 0.32267297623420 107.868 > 1 16 Ag 0.75000000000000 0.75000000000000 0.32267297623420 107.868 > 1 *17 Ag 0.08333333333333 0.16666666666667 0.42746159054633 107.868 > 2 18 Ag 0.33333333333333 0.16666666666667 0.42746159054633 107.868 > 2 19 Ag 0.58333333333333 0.16666666666667 0.42746159054633 107.868 > 2 20 Ag 0.83333333333333 0.16666666666667 0.42746159054633 107.868 > 2 21 Ag 0.08333333333333 0.41666666666667 0.42746159054633 107.868 > 2 22 Ag 0.33333333333333 0.41666666666667 0.42746159054633 107.868 > 2 23 Ag 0.58333333333333 0.41666666666667 0.42746159054633 107.868 > 2 24 Ag 0.83333333333333 0.41666666666667 0.42746159054633 107.868 > 2 25 Ag 0.08333333333333 0.66666666666667 0.42746159054633 107.868 > 2 26 Ag 0.33333333333333 0.66666666666667 0.42746159054633 107.868 > 2 27 Ag 0.58333333333333 0.66666666666667 0.42746159054633 107.868 > 2 28 Ag 0.83333333333333 0.66666666666667 0.42746159054633 107.868 > 2 29 Ag 0.08333333333333 0.91666666666667 0.42746159054633 107.868 > 2 30 Ag 0.33333333333333 0.91666666666667 0.42746159054633 107.868 > 2 31 Ag 0.58333333333333 0.91666666666667 0.42746159054633 107.868 > 2 32 Ag 0.83333333333333 0.91666666666667 0.42746159054633 107.868 > 2 33 Ag 0.16666666666667 0.08333333333333 0.92746159054633 107.868 > 3 34 Ag 0.41666666666667 0.08333333333333 0.92746159054633 107.868 > 3 35 Ag 0.66666666666667 0.08333333333333 0.92746159054633 107.868 > 3 36 Ag 0.91666666666667 0.08333333333333 0.92746159054633 107.868 > 3 37 Ag 0.16666666666667 0.33333333333333 0.92746159054633 107.868 > 3 38 Ag 0.41666666666667 0.33333333333333 0.92746159054633 107.868 > 3 39 Ag 0.66666666666667 0.33333333333333 0.92746159054633 107.868 > 3 40 Ag 0.91666666666667 0.33333333333333 0.92746159054633 107.868 > 3 41 Ag 0.16666666666667 0.58333333333333 0.92746159054633 107.868 > 3 42 Ag 0.41666666666667 0.58333333333333 0.92746159054633 107.868 > 3 43 Ag 0.66666666666667 0.58333333333333 0.92746159054633 107.868 > 3 44 Ag 0.91666666666667 0.58333333333333 0.92746159054633 107.868 > 3 45 Ag 0.16666666666667 0.83333333333333 0.92746159054633 107.868 > 3 46 Ag 0.41666666666667 0.83333333333333 0.92746159054633 107.868 > 3 47 Ag 0.66666666666667 0.83333333333333 0.92746159054633 107.868 > 3 48 Ag 0.91666666666667 0.83333333333333 0.92746159054633 107.868 > 3 49 Ag 0.00000000000000 0.00000000000000 0.82267297623420 107.868 > 4 50 Ag 0.25000000000000 0.00000000000000 0.82267297623420 107.868 > 4 51 Ag 0.50000000000000 0.00000000000000 0.82267297623420 107.868 > 4 52 Ag 0.75000000000000 0.00000000000000 0.82267297623420 107.868 > 4 53 Ag 0.00000000000000 0.25000000000000 0.82267297623420 107.868 > 4 54 Ag 0.25000000000000 0.25000000000000 0.82267297623420 107.868 > 4 55 Ag 0.50000000000000 0.25000000000000 0.82267297623420 107.868 > 4 56 Ag 0.75000000000000 0.25000000000000 0.82267297623420 107.868 > 4 57 Ag 0.00000000000000 0.50000000000000 0.82267297623420 107.868 > 4 58 Ag 0.25000000000000 0.50000000000000 0.82267297623420 107.868 > 4 59 Ag 0.50000000000000 0.50000000000000 0.82267297623420 107.868 > 4 60 Ag 0.75000000000000 0.50000000000000 0.82267297623420 107.868 > 4 61 Ag 0.00000000000000 0.75000000000000 0.82267297623420 107.868 > 4 62 Ag 0.25000000000000 0.75000000000000 0.82267297623420 107.868 > 4 63 Ag 0.50000000000000 0.75000000000000 0.82267297623420 107.868 > 4 64 Ag 0.75000000000000 0.75000000000000 0.82267297623420 107.868 > 4 *65 I 0.00000000000000 0.00000000000000 0.01688216285667 126.904 > 5 66 I 0.25000000000000 0.00000000000000 0.01688216285667 126.904 > 5 67 I 0.50000000000000 0.00000000000000 0.01688216285667 126.904 > 5 68 I 0.75000000000000 0.00000000000000 0.01688216285667 126.904 > 5 69 I 0.00000000000000 0.25000000000000 0.01688216285667 126.904 > 5 70 I 0.25000000000000 0.25000000000000 0.01688216285667 126.904 > 5 71 I 0.50000000000000 0.25000000000000 0.01688216285667 126.904 > 5 72 I 0.75000000000000 0.25000000000000 0.01688216285667 126.904 > 5 73 I 0.00000000000000 0.50000000000000 0.01688216285667 126.904 > 5 74 I 0.25000000000000 0.50000000000000 0.01688216285667 126.904 > 5 75 I 0.50000000000000 0.50000000000000 0.01688216285667 126.904 > 5 76 I 0.75000000000000 0.50000000000000 0.01688216285667 126.904 > 5 77 I 0.00000000000000 0.75000000000000 0.01688216285667 126.904 > 5 78 I 0.25000000000000 0.75000000000000 0.01688216285667 126.904 > 5 79 I 0.50000000000000 0.75000000000000 0.01688216285667 126.904 > 5 80 I 0.75000000000000 0.75000000000000 0.01688216285667 126.904 > 5 *81 I 0.08333333333333 0.16666666666667 0.23298326036280 126.904 > 6 82 I 0.33333333333333 0.16666666666667 0.23298326036280 126.904 > 6 83 I 0.58333333333333 0.16666666666667 0.23298326036280 126.904 > 6 84 I 0.83333333333333 0.16666666666667 0.23298326036280 126.904 > 6 85 I 0.08333333333333 0.41666666666667 0.23298326036280 126.904 > 6 86 I 0.33333333333333 0.41666666666667 0.23298326036280 126.904 > 6 87 I 0.58333333333333 0.41666666666667 0.23298326036280 126.904 > 6 88 I 0.83333333333333 0.41666666666667 0.23298326036280 126.904 > 6 89 I 0.08333333333333 0.66666666666667 0.23298326036280 126.904 > 6 90 I 0.33333333333333 0.66666666666667 0.23298326036280 126.904 > 6 91 I 0.58333333333333 0.66666666666667 0.23298326036280 126.904 > 6 92 I 0.83333333333333 0.66666666666667 0.23298326036280 126.904 > 6 93 I 0.08333333333333 0.91666666666667 0.23298326036280 126.904 > 6 94 I 0.33333333333333 0.91666666666667 0.23298326036280 126.904 > 6 95 I 0.58333333333333 0.91666666666667 0.23298326036280 126.904 > 6 96 I 0.83333333333333 0.91666666666667 0.23298326036280 126.904 > 6 97 I 0.16666666666667 0.08333333333333 0.73298326036280 126.904 > 7 98 I 0.41666666666667 0.08333333333333 0.73298326036280 126.904 > 7 99 I 0.66666666666667 0.08333333333333 0.73298326036280 126.904 > 7 100 I 0.91666666666667 0.08333333333333 0.73298326036280 126.904 > 7 101 I 0.16666666666667 0.33333333333333 0.73298326036280 126.904 > 7 102 I 0.41666666666667 0.33333333333333 0.73298326036280 126.904 > 7 103 I 0.66666666666667 0.33333333333333 0.73298326036280 126.904 > 7 104 I 0.91666666666667 0.33333333333333 0.73298326036280 126.904 > 7 105 I 0.16666666666667 0.58333333333333 0.73298326036280 126.904 > 7 106 I 0.41666666666667 0.58333333333333 0.73298326036280 126.904 > 7 107 I 0.66666666666667 0.58333333333333 0.73298326036280 126.904 > 7 108 I 0.91666666666667 0.58333333333333 0.73298326036280 126.904 > 7 109 I 0.16666666666667 0.83333333333333 0.73298326036280 126.904 > 7 110 I 0.41666666666667 0.83333333333333 0.73298326036280 126.904 > 7 111 I 0.66666666666667 0.83333333333333 0.73298326036280 126.904 > 7 112 I 0.91666666666667 0.83333333333333 0.73298326036280 126.904 > 7 113 I 0.00000000000000 0.00000000000000 0.51688216285667 126.904 > 8 114 I 0.25000000000000 0.00000000000000 0.51688216285667 126.904 > 8 115 I 0.50000000000000 0.00000000000000 0.51688216285667 126.904 > 8 116 I 0.75000000000000 0.00000000000000 0.51688216285667 126.904 > 8 117 I 0.00000000000000 0.25000000000000 0.51688216285667 126.904 > 8 118 I 0.25000000000000 0.25000000000000 0.51688216285667 126.904 > 8 119 I 0.50000000000000 0.25000000000000 0.51688216285667 126.904 > 8 120 I 0.75000000000000 0.25000000000000 0.51688216285667 126.904 > 8 121 I 0.00000000000000 0.50000000000000 0.51688216285667 126.904 > 8 122 I 0.25000000000000 0.50000000000000 0.51688216285667 126.904 > 8 123 I 0.50000000000000 0.50000000000000 0.51688216285667 126.904 > 8 124 I 0.75000000000000 0.50000000000000 0.51688216285667 126.904 > 8 125 I 0.00000000000000 0.75000000000000 0.51688216285667 126.904 > 8 126 I 0.25000000000000 0.75000000000000 0.51688216285667 126.904 > 8 127 I 0.50000000000000 0.75000000000000 0.51688216285667 126.904 > 8 128 I 0.75000000000000 0.75000000000000 0.51688216285667 126.904 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4708077 -0.0000000 0.0000000 0.0000000 6.4708077 0.0000000 0.0000000 0.0000000 6.5511171 -------------------------- Born effective charges -------------------------- 1 Ag 1.2713287 -0.0000000 0.0000000 0.0000000 1.2713287 0.0000000 0.0000000 0.0000000 1.0793424 2 Ag 1.2829712 -0.0000000 0.0000000 0.0000000 1.2829712 0.0000000 0.0000000 0.0000000 1.0901183 3 Ag 1.2829712 -0.0000000 0.0000000 0.0000000 1.2829712 0.0000000 0.0000000 0.0000000 1.0901183 4 Ag 1.2713287 -0.0000000 0.0000000 0.0000000 1.2713287 0.0000000 0.0000000 0.0000000 1.0793424 5 I -1.2817420 0.0000000 0.0000000 0.0000000 -1.2817420 0.0000000 0.0000000 0.0000000 -1.1113181 6 I -1.2725578 0.0000000 0.0000000 0.0000000 -1.2725578 0.0000000 0.0000000 0.0000000 -1.0581426 7 I -1.2725578 0.0000000 0.0000000 0.0000000 -1.2725578 0.0000000 0.0000000 0.0000000 -1.0581426 8 I -1.2817420 0.0000000 0.0000000 0.0000000 -1.2817420 0.0000000 0.0000000 0.0000000 -1.1113181 ---------------------------------------------------------------------------- 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: 460 Number of blocks in projector: 320 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 204 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (460, 452), data: False |-- (96, 92), data: True |-- (160, 160), data: True |-- (204, 200), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 80 / 80 - Time: 0.352 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.364 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 460 Number of blocks in projector: 320 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 204 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (460, 452), data: False |-- (96, 92), data: True |-- (160, 160), data: True |-- (204, 200), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:53:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:53:53]------------------------- 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): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.395881745488378 0.000000000000000 0.000000000000000 b -2.197940872744189 3.806945263625215 0.000000000000000 c 0.000000000000000 0.000000000000000 14.558245039999999 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.32267297623420 107.868 2 Ag 0.33333333333333 0.66666666666667 0.42746159054633 107.868 3 Ag 0.66666666666667 0.33333333333333 0.92746159054633 107.868 4 Ag 0.00000000000000 0.00000000000000 0.82267297623420 107.868 5 I 0.00000000000000 0.00000000000000 0.01688216285667 126.904 6 I 0.33333333333333 0.66666666666667 0.23298326036280 126.904 7 I 0.66666666666667 0.33333333333333 0.73298326036280 126.904 8 I 0.00000000000000 0.00000000000000 0.51688216285667 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.583526981953511 0.000000000000000 0.000000000000000 b -8.791763490976756 15.227781054500859 0.000000000000000 c 0.000000000000000 0.000000000000000 14.558245039999999 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.32267297623420 107.868 > 1 2 Ag 0.25000000000000 0.00000000000000 0.32267297623420 107.868 > 1 3 Ag 0.50000000000000 0.00000000000000 0.32267297623420 107.868 > 1 4 Ag 0.75000000000000 0.00000000000000 0.32267297623420 107.868 > 1 5 Ag 0.00000000000000 0.25000000000000 0.32267297623420 107.868 > 1 6 Ag 0.25000000000000 0.25000000000000 0.32267297623420 107.868 > 1 7 Ag 0.50000000000000 0.25000000000000 0.32267297623420 107.868 > 1 8 Ag 0.75000000000000 0.25000000000000 0.32267297623420 107.868 > 1 9 Ag 0.00000000000000 0.50000000000000 0.32267297623420 107.868 > 1 10 Ag 0.25000000000000 0.50000000000000 0.32267297623420 107.868 > 1 11 Ag 0.50000000000000 0.50000000000000 0.32267297623420 107.868 > 1 12 Ag 0.75000000000000 0.50000000000000 0.32267297623420 107.868 > 1 13 Ag 0.00000000000000 0.75000000000000 0.32267297623420 107.868 > 1 14 Ag 0.25000000000000 0.75000000000000 0.32267297623420 107.868 > 1 15 Ag 0.50000000000000 0.75000000000000 0.32267297623420 107.868 > 1 16 Ag 0.75000000000000 0.75000000000000 0.32267297623420 107.868 > 1 17 Ag 0.08333333333333 0.16666666666667 0.42746159054633 107.868 > 17 18 Ag 0.33333333333333 0.16666666666667 0.42746159054633 107.868 > 17 19 Ag 0.58333333333333 0.16666666666667 0.42746159054633 107.868 > 17 20 Ag 0.83333333333333 0.16666666666667 0.42746159054633 107.868 > 17 21 Ag 0.08333333333333 0.41666666666667 0.42746159054633 107.868 > 17 22 Ag 0.33333333333333 0.41666666666667 0.42746159054633 107.868 > 17 23 Ag 0.58333333333333 0.41666666666667 0.42746159054633 107.868 > 17 24 Ag 0.83333333333333 0.41666666666667 0.42746159054633 107.868 > 17 25 Ag 0.08333333333333 0.66666666666667 0.42746159054633 107.868 > 17 26 Ag 0.33333333333333 0.66666666666667 0.42746159054633 107.868 > 17 27 Ag 0.58333333333333 0.66666666666667 0.42746159054633 107.868 > 17 28 Ag 0.83333333333333 0.66666666666667 0.42746159054633 107.868 > 17 29 Ag 0.08333333333333 0.91666666666667 0.42746159054633 107.868 > 17 30 Ag 0.33333333333333 0.91666666666667 0.42746159054633 107.868 > 17 31 Ag 0.58333333333333 0.91666666666667 0.42746159054633 107.868 > 17 32 Ag 0.83333333333333 0.91666666666667 0.42746159054633 107.868 > 17 33 Ag 0.16666666666667 0.08333333333333 0.92746159054633 107.868 > 33 34 Ag 0.41666666666667 0.08333333333333 0.92746159054633 107.868 > 33 35 Ag 0.66666666666667 0.08333333333333 0.92746159054633 107.868 > 33 36 Ag 0.91666666666667 0.08333333333333 0.92746159054633 107.868 > 33 37 Ag 0.16666666666667 0.33333333333333 0.92746159054633 107.868 > 33 38 Ag 0.41666666666667 0.33333333333333 0.92746159054633 107.868 > 33 39 Ag 0.66666666666667 0.33333333333333 0.92746159054633 107.868 > 33 40 Ag 0.91666666666667 0.33333333333333 0.92746159054633 107.868 > 33 41 Ag 0.16666666666667 0.58333333333333 0.92746159054633 107.868 > 33 42 Ag 0.41666666666667 0.58333333333333 0.92746159054633 107.868 > 33 43 Ag 0.66666666666667 0.58333333333333 0.92746159054633 107.868 > 33 44 Ag 0.91666666666667 0.58333333333333 0.92746159054633 107.868 > 33 45 Ag 0.16666666666667 0.83333333333333 0.92746159054633 107.868 > 33 46 Ag 0.41666666666667 0.83333333333333 0.92746159054633 107.868 > 33 47 Ag 0.66666666666667 0.83333333333333 0.92746159054633 107.868 > 33 48 Ag 0.91666666666667 0.83333333333333 0.92746159054633 107.868 > 33 49 Ag 0.00000000000000 0.00000000000000 0.82267297623420 107.868 > 49 50 Ag 0.25000000000000 0.00000000000000 0.82267297623420 107.868 > 49 51 Ag 0.50000000000000 0.00000000000000 0.82267297623420 107.868 > 49 52 Ag 0.75000000000000 0.00000000000000 0.82267297623420 107.868 > 49 53 Ag 0.00000000000000 0.25000000000000 0.82267297623420 107.868 > 49 54 Ag 0.25000000000000 0.25000000000000 0.82267297623420 107.868 > 49 55 Ag 0.50000000000000 0.25000000000000 0.82267297623420 107.868 > 49 56 Ag 0.75000000000000 0.25000000000000 0.82267297623420 107.868 > 49 57 Ag 0.00000000000000 0.50000000000000 0.82267297623420 107.868 > 49 58 Ag 0.25000000000000 0.50000000000000 0.82267297623420 107.868 > 49 59 Ag 0.50000000000000 0.50000000000000 0.82267297623420 107.868 > 49 60 Ag 0.75000000000000 0.50000000000000 0.82267297623420 107.868 > 49 61 Ag 0.00000000000000 0.75000000000000 0.82267297623420 107.868 > 49 62 Ag 0.25000000000000 0.75000000000000 0.82267297623420 107.868 > 49 63 Ag 0.50000000000000 0.75000000000000 0.82267297623420 107.868 > 49 64 Ag 0.75000000000000 0.75000000000000 0.82267297623420 107.868 > 49 65 I 0.00000000000000 0.00000000000000 0.01688216285667 126.904 > 65 66 I 0.25000000000000 0.00000000000000 0.01688216285667 126.904 > 65 67 I 0.50000000000000 0.00000000000000 0.01688216285667 126.904 > 65 68 I 0.75000000000000 0.00000000000000 0.01688216285667 126.904 > 65 69 I 0.00000000000000 0.25000000000000 0.01688216285667 126.904 > 65 70 I 0.25000000000000 0.25000000000000 0.01688216285667 126.904 > 65 71 I 0.50000000000000 0.25000000000000 0.01688216285667 126.904 > 65 72 I 0.75000000000000 0.25000000000000 0.01688216285667 126.904 > 65 73 I 0.00000000000000 0.50000000000000 0.01688216285667 126.904 > 65 74 I 0.25000000000000 0.50000000000000 0.01688216285667 126.904 > 65 75 I 0.50000000000000 0.50000000000000 0.01688216285667 126.904 > 65 76 I 0.75000000000000 0.50000000000000 0.01688216285667 126.904 > 65 77 I 0.00000000000000 0.75000000000000 0.01688216285667 126.904 > 65 78 I 0.25000000000000 0.75000000000000 0.01688216285667 126.904 > 65 79 I 0.50000000000000 0.75000000000000 0.01688216285667 126.904 > 65 80 I 0.75000000000000 0.75000000000000 0.01688216285667 126.904 > 65 81 I 0.08333333333333 0.16666666666667 0.23298326036280 126.904 > 81 82 I 0.33333333333333 0.16666666666667 0.23298326036280 126.904 > 81 83 I 0.58333333333333 0.16666666666667 0.23298326036280 126.904 > 81 84 I 0.83333333333333 0.16666666666667 0.23298326036280 126.904 > 81 85 I 0.08333333333333 0.41666666666667 0.23298326036280 126.904 > 81 86 I 0.33333333333333 0.41666666666667 0.23298326036280 126.904 > 81 87 I 0.58333333333333 0.41666666666667 0.23298326036280 126.904 > 81 88 I 0.83333333333333 0.41666666666667 0.23298326036280 126.904 > 81 89 I 0.08333333333333 0.66666666666667 0.23298326036280 126.904 > 81 90 I 0.33333333333333 0.66666666666667 0.23298326036280 126.904 > 81 91 I 0.58333333333333 0.66666666666667 0.23298326036280 126.904 > 81 92 I 0.83333333333333 0.66666666666667 0.23298326036280 126.904 > 81 93 I 0.08333333333333 0.91666666666667 0.23298326036280 126.904 > 81 94 I 0.33333333333333 0.91666666666667 0.23298326036280 126.904 > 81 95 I 0.58333333333333 0.91666666666667 0.23298326036280 126.904 > 81 96 I 0.83333333333333 0.91666666666667 0.23298326036280 126.904 > 81 97 I 0.16666666666667 0.08333333333333 0.73298326036280 126.904 > 97 98 I 0.41666666666667 0.08333333333333 0.73298326036280 126.904 > 97 99 I 0.66666666666667 0.08333333333333 0.73298326036280 126.904 > 97 100 I 0.91666666666667 0.08333333333333 0.73298326036280 126.904 > 97 101 I 0.16666666666667 0.33333333333333 0.73298326036280 126.904 > 97 102 I 0.41666666666667 0.33333333333333 0.73298326036280 126.904 > 97 103 I 0.66666666666667 0.33333333333333 0.73298326036280 126.904 > 97 104 I 0.91666666666667 0.33333333333333 0.73298326036280 126.904 > 97 105 I 0.16666666666667 0.58333333333333 0.73298326036280 126.904 > 97 106 I 0.41666666666667 0.58333333333333 0.73298326036280 126.904 > 97 107 I 0.66666666666667 0.58333333333333 0.73298326036280 126.904 > 97 108 I 0.91666666666667 0.58333333333333 0.73298326036280 126.904 > 97 109 I 0.16666666666667 0.83333333333333 0.73298326036280 126.904 > 97 110 I 0.41666666666667 0.83333333333333 0.73298326036280 126.904 > 97 111 I 0.66666666666667 0.83333333333333 0.73298326036280 126.904 > 97 112 I 0.91666666666667 0.83333333333333 0.73298326036280 126.904 > 97 113 I 0.00000000000000 0.00000000000000 0.51688216285667 126.904 > 113 114 I 0.25000000000000 0.00000000000000 0.51688216285667 126.904 > 113 115 I 0.50000000000000 0.00000000000000 0.51688216285667 126.904 > 113 116 I 0.75000000000000 0.00000000000000 0.51688216285667 126.904 > 113 117 I 0.00000000000000 0.25000000000000 0.51688216285667 126.904 > 113 118 I 0.25000000000000 0.25000000000000 0.51688216285667 126.904 > 113 119 I 0.50000000000000 0.25000000000000 0.51688216285667 126.904 > 113 120 I 0.75000000000000 0.25000000000000 0.51688216285667 126.904 > 113 121 I 0.00000000000000 0.50000000000000 0.51688216285667 126.904 > 113 122 I 0.25000000000000 0.50000000000000 0.51688216285667 126.904 > 113 123 I 0.50000000000000 0.50000000000000 0.51688216285667 126.904 > 113 124 I 0.75000000000000 0.50000000000000 0.51688216285667 126.904 > 113 125 I 0.00000000000000 0.75000000000000 0.51688216285667 126.904 > 113 126 I 0.25000000000000 0.75000000000000 0.51688216285667 126.904 > 113 127 I 0.50000000000000 0.75000000000000 0.51688216285667 126.904 > 113 128 I 0.75000000000000 0.75000000000000 0.51688216285667 126.904 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4708077 -0.0000000 0.0000000 0.0000000 6.4708077 0.0000000 0.0000000 0.0000000 6.5511171 -------------------------- Born effective charges -------------------------- 1 Ag 1.2713287 -0.0000000 0.0000000 0.0000000 1.2713287 0.0000000 0.0000000 0.0000000 1.0793424 2 Ag 1.2829712 -0.0000000 0.0000000 0.0000000 1.2829712 0.0000000 0.0000000 0.0000000 1.0901183 3 Ag 1.2829712 -0.0000000 0.0000000 0.0000000 1.2829712 0.0000000 0.0000000 0.0000000 1.0901183 4 Ag 1.2713287 -0.0000000 0.0000000 0.0000000 1.2713287 0.0000000 0.0000000 0.0000000 1.0793424 5 I -1.2817420 0.0000000 0.0000000 0.0000000 -1.2817420 0.0000000 0.0000000 0.0000000 -1.1113181 6 I -1.2725578 0.0000000 0.0000000 0.0000000 -1.2725578 0.0000000 0.0000000 0.0000000 -1.0581426 7 I -1.2725578 0.0000000 0.0000000 0.0000000 -1.2725578 0.0000000 0.0000000 0.0000000 -1.0581426 8 I -1.2817420 0.0000000 0.0000000 0.0000000 -1.2817420 0.0000000 0.0000000 0.0000000 -1.1113181 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:54:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:54:04]------------------------- 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): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.395881745488378 0.000000000000000 0.000000000000000 b -2.197940872744189 3.806945263625215 0.000000000000000 c 0.000000000000000 0.000000000000000 14.558245039999999 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.32267297623420 107.868 2 Ag 0.33333333333333 0.66666666666667 0.42746159054633 107.868 3 Ag 0.66666666666667 0.33333333333333 0.92746159054633 107.868 4 Ag 0.00000000000000 0.00000000000000 0.82267297623420 107.868 5 I 0.00000000000000 0.00000000000000 0.01688216285667 126.904 6 I 0.33333333333333 0.66666666666667 0.23298326036280 126.904 7 I 0.66666666666667 0.33333333333333 0.73298326036280 126.904 8 I 0.00000000000000 0.00000000000000 0.51688216285667 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.583526981953511 0.000000000000000 0.000000000000000 b -8.791763490976756 15.227781054500859 0.000000000000000 c 0.000000000000000 0.000000000000000 14.558245039999999 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.32267297623420 107.868 > 1 2 Ag 0.25000000000000 0.00000000000000 0.32267297623420 107.868 > 1 3 Ag 0.50000000000000 0.00000000000000 0.32267297623420 107.868 > 1 4 Ag 0.75000000000000 0.00000000000000 0.32267297623420 107.868 > 1 5 Ag 0.00000000000000 0.25000000000000 0.32267297623420 107.868 > 1 6 Ag 0.25000000000000 0.25000000000000 0.32267297623420 107.868 > 1 7 Ag 0.50000000000000 0.25000000000000 0.32267297623420 107.868 > 1 8 Ag 0.75000000000000 0.25000000000000 0.32267297623420 107.868 > 1 9 Ag 0.00000000000000 0.50000000000000 0.32267297623420 107.868 > 1 10 Ag 0.25000000000000 0.50000000000000 0.32267297623420 107.868 > 1 11 Ag 0.50000000000000 0.50000000000000 0.32267297623420 107.868 > 1 12 Ag 0.75000000000000 0.50000000000000 0.32267297623420 107.868 > 1 13 Ag 0.00000000000000 0.75000000000000 0.32267297623420 107.868 > 1 14 Ag 0.25000000000000 0.75000000000000 0.32267297623420 107.868 > 1 15 Ag 0.50000000000000 0.75000000000000 0.32267297623420 107.868 > 1 16 Ag 0.75000000000000 0.75000000000000 0.32267297623420 107.868 > 1 17 Ag 0.08333333333333 0.16666666666667 0.42746159054633 107.868 > 17 18 Ag 0.33333333333333 0.16666666666667 0.42746159054633 107.868 > 17 19 Ag 0.58333333333333 0.16666666666667 0.42746159054633 107.868 > 17 20 Ag 0.83333333333333 0.16666666666667 0.42746159054633 107.868 > 17 21 Ag 0.08333333333333 0.41666666666667 0.42746159054633 107.868 > 17 22 Ag 0.33333333333333 0.41666666666667 0.42746159054633 107.868 > 17 23 Ag 0.58333333333333 0.41666666666667 0.42746159054633 107.868 > 17 24 Ag 0.83333333333333 0.41666666666667 0.42746159054633 107.868 > 17 25 Ag 0.08333333333333 0.66666666666667 0.42746159054633 107.868 > 17 26 Ag 0.33333333333333 0.66666666666667 0.42746159054633 107.868 > 17 27 Ag 0.58333333333333 0.66666666666667 0.42746159054633 107.868 > 17 28 Ag 0.83333333333333 0.66666666666667 0.42746159054633 107.868 > 17 29 Ag 0.08333333333333 0.91666666666667 0.42746159054633 107.868 > 17 30 Ag 0.33333333333333 0.91666666666667 0.42746159054633 107.868 > 17 31 Ag 0.58333333333333 0.91666666666667 0.42746159054633 107.868 > 17 32 Ag 0.83333333333333 0.91666666666667 0.42746159054633 107.868 > 17 33 Ag 0.16666666666667 0.08333333333333 0.92746159054633 107.868 > 33 34 Ag 0.41666666666667 0.08333333333333 0.92746159054633 107.868 > 33 35 Ag 0.66666666666667 0.08333333333333 0.92746159054633 107.868 > 33 36 Ag 0.91666666666667 0.08333333333333 0.92746159054633 107.868 > 33 37 Ag 0.16666666666667 0.33333333333333 0.92746159054633 107.868 > 33 38 Ag 0.41666666666667 0.33333333333333 0.92746159054633 107.868 > 33 39 Ag 0.66666666666667 0.33333333333333 0.92746159054633 107.868 > 33 40 Ag 0.91666666666667 0.33333333333333 0.92746159054633 107.868 > 33 41 Ag 0.16666666666667 0.58333333333333 0.92746159054633 107.868 > 33 42 Ag 0.41666666666667 0.58333333333333 0.92746159054633 107.868 > 33 43 Ag 0.66666666666667 0.58333333333333 0.92746159054633 107.868 > 33 44 Ag 0.91666666666667 0.58333333333333 0.92746159054633 107.868 > 33 45 Ag 0.16666666666667 0.83333333333333 0.92746159054633 107.868 > 33 46 Ag 0.41666666666667 0.83333333333333 0.92746159054633 107.868 > 33 47 Ag 0.66666666666667 0.83333333333333 0.92746159054633 107.868 > 33 48 Ag 0.91666666666667 0.83333333333333 0.92746159054633 107.868 > 33 49 Ag 0.00000000000000 0.00000000000000 0.82267297623420 107.868 > 49 50 Ag 0.25000000000000 0.00000000000000 0.82267297623420 107.868 > 49 51 Ag 0.50000000000000 0.00000000000000 0.82267297623420 107.868 > 49 52 Ag 0.75000000000000 0.00000000000000 0.82267297623420 107.868 > 49 53 Ag 0.00000000000000 0.25000000000000 0.82267297623420 107.868 > 49 54 Ag 0.25000000000000 0.25000000000000 0.82267297623420 107.868 > 49 55 Ag 0.50000000000000 0.25000000000000 0.82267297623420 107.868 > 49 56 Ag 0.75000000000000 0.25000000000000 0.82267297623420 107.868 > 49 57 Ag 0.00000000000000 0.50000000000000 0.82267297623420 107.868 > 49 58 Ag 0.25000000000000 0.50000000000000 0.82267297623420 107.868 > 49 59 Ag 0.50000000000000 0.50000000000000 0.82267297623420 107.868 > 49 60 Ag 0.75000000000000 0.50000000000000 0.82267297623420 107.868 > 49 61 Ag 0.00000000000000 0.75000000000000 0.82267297623420 107.868 > 49 62 Ag 0.25000000000000 0.75000000000000 0.82267297623420 107.868 > 49 63 Ag 0.50000000000000 0.75000000000000 0.82267297623420 107.868 > 49 64 Ag 0.75000000000000 0.75000000000000 0.82267297623420 107.868 > 49 65 I 0.00000000000000 0.00000000000000 0.01688216285667 126.904 > 65 66 I 0.25000000000000 0.00000000000000 0.01688216285667 126.904 > 65 67 I 0.50000000000000 0.00000000000000 0.01688216285667 126.904 > 65 68 I 0.75000000000000 0.00000000000000 0.01688216285667 126.904 > 65 69 I 0.00000000000000 0.25000000000000 0.01688216285667 126.904 > 65 70 I 0.25000000000000 0.25000000000000 0.01688216285667 126.904 > 65 71 I 0.50000000000000 0.25000000000000 0.01688216285667 126.904 > 65 72 I 0.75000000000000 0.25000000000000 0.01688216285667 126.904 > 65 73 I 0.00000000000000 0.50000000000000 0.01688216285667 126.904 > 65 74 I 0.25000000000000 0.50000000000000 0.01688216285667 126.904 > 65 75 I 0.50000000000000 0.50000000000000 0.01688216285667 126.904 > 65 76 I 0.75000000000000 0.50000000000000 0.01688216285667 126.904 > 65 77 I 0.00000000000000 0.75000000000000 0.01688216285667 126.904 > 65 78 I 0.25000000000000 0.75000000000000 0.01688216285667 126.904 > 65 79 I 0.50000000000000 0.75000000000000 0.01688216285667 126.904 > 65 80 I 0.75000000000000 0.75000000000000 0.01688216285667 126.904 > 65 81 I 0.08333333333333 0.16666666666667 0.23298326036280 126.904 > 81 82 I 0.33333333333333 0.16666666666667 0.23298326036280 126.904 > 81 83 I 0.58333333333333 0.16666666666667 0.23298326036280 126.904 > 81 84 I 0.83333333333333 0.16666666666667 0.23298326036280 126.904 > 81 85 I 0.08333333333333 0.41666666666667 0.23298326036280 126.904 > 81 86 I 0.33333333333333 0.41666666666667 0.23298326036280 126.904 > 81 87 I 0.58333333333333 0.41666666666667 0.23298326036280 126.904 > 81 88 I 0.83333333333333 0.41666666666667 0.23298326036280 126.904 > 81 89 I 0.08333333333333 0.66666666666667 0.23298326036280 126.904 > 81 90 I 0.33333333333333 0.66666666666667 0.23298326036280 126.904 > 81 91 I 0.58333333333333 0.66666666666667 0.23298326036280 126.904 > 81 92 I 0.83333333333333 0.66666666666667 0.23298326036280 126.904 > 81 93 I 0.08333333333333 0.91666666666667 0.23298326036280 126.904 > 81 94 I 0.33333333333333 0.91666666666667 0.23298326036280 126.904 > 81 95 I 0.58333333333333 0.91666666666667 0.23298326036280 126.904 > 81 96 I 0.83333333333333 0.91666666666667 0.23298326036280 126.904 > 81 97 I 0.16666666666667 0.08333333333333 0.73298326036280 126.904 > 97 98 I 0.41666666666667 0.08333333333333 0.73298326036280 126.904 > 97 99 I 0.66666666666667 0.08333333333333 0.73298326036280 126.904 > 97 100 I 0.91666666666667 0.08333333333333 0.73298326036280 126.904 > 97 101 I 0.16666666666667 0.33333333333333 0.73298326036280 126.904 > 97 102 I 0.41666666666667 0.33333333333333 0.73298326036280 126.904 > 97 103 I 0.66666666666667 0.33333333333333 0.73298326036280 126.904 > 97 104 I 0.91666666666667 0.33333333333333 0.73298326036280 126.904 > 97 105 I 0.16666666666667 0.58333333333333 0.73298326036280 126.904 > 97 106 I 0.41666666666667 0.58333333333333 0.73298326036280 126.904 > 97 107 I 0.66666666666667 0.58333333333333 0.73298326036280 126.904 > 97 108 I 0.91666666666667 0.58333333333333 0.73298326036280 126.904 > 97 109 I 0.16666666666667 0.83333333333333 0.73298326036280 126.904 > 97 110 I 0.41666666666667 0.83333333333333 0.73298326036280 126.904 > 97 111 I 0.66666666666667 0.83333333333333 0.73298326036280 126.904 > 97 112 I 0.91666666666667 0.83333333333333 0.73298326036280 126.904 > 97 113 I 0.00000000000000 0.00000000000000 0.51688216285667 126.904 > 113 114 I 0.25000000000000 0.00000000000000 0.51688216285667 126.904 > 113 115 I 0.50000000000000 0.00000000000000 0.51688216285667 126.904 > 113 116 I 0.75000000000000 0.00000000000000 0.51688216285667 126.904 > 113 117 I 0.00000000000000 0.25000000000000 0.51688216285667 126.904 > 113 118 I 0.25000000000000 0.25000000000000 0.51688216285667 126.904 > 113 119 I 0.50000000000000 0.25000000000000 0.51688216285667 126.904 > 113 120 I 0.75000000000000 0.25000000000000 0.51688216285667 126.904 > 113 121 I 0.00000000000000 0.50000000000000 0.51688216285667 126.904 > 113 122 I 0.25000000000000 0.50000000000000 0.51688216285667 126.904 > 113 123 I 0.50000000000000 0.50000000000000 0.51688216285667 126.904 > 113 124 I 0.75000000000000 0.50000000000000 0.51688216285667 126.904 > 113 125 I 0.00000000000000 0.75000000000000 0.51688216285667 126.904 > 113 126 I 0.25000000000000 0.75000000000000 0.51688216285667 126.904 > 113 127 I 0.50000000000000 0.75000000000000 0.51688216285667 126.904 > 113 128 I 0.75000000000000 0.75000000000000 0.51688216285667 126.904 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4708077 -0.0000000 0.0000000 0.0000000 6.4708077 0.0000000 0.0000000 0.0000000 6.5511171 -------------------------- Born effective charges -------------------------- 1 Ag 1.2713287 -0.0000000 0.0000000 0.0000000 1.2713287 0.0000000 0.0000000 0.0000000 1.0793424 2 Ag 1.2829712 -0.0000000 0.0000000 0.0000000 1.2829712 0.0000000 0.0000000 0.0000000 1.0901183 3 Ag 1.2829712 -0.0000000 0.0000000 0.0000000 1.2829712 0.0000000 0.0000000 0.0000000 1.0901183 4 Ag 1.2713287 -0.0000000 0.0000000 0.0000000 1.2713287 0.0000000 0.0000000 0.0000000 1.0793424 5 I -1.2817420 0.0000000 0.0000000 0.0000000 -1.2817420 0.0000000 0.0000000 0.0000000 -1.1113181 6 I -1.2725578 0.0000000 0.0000000 0.0000000 -1.2725578 0.0000000 0.0000000 0.0000000 -1.0581426 7 I -1.2725578 0.0000000 0.0000000 0.0000000 -1.2725578 0.0000000 0.0000000 0.0000000 -1.0581426 8 I -1.2817420 0.0000000 0.0000000 0.0000000 -1.2817420 0.0000000 0.0000000 0.0000000 -1.1113181 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 3 ] 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: 0.66, Number of G-points: 277, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.476 ( -0.000 0.000 0.000) 0.000 0.476 ( -0.000 0.000 -0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 1.073 ( -0.000 0.000 0.000) 0.000 1.073 ( 0.000 -0.000 0.000) 0.000 1.120 ( -0.000 0.000 0.000) 0.000 1.120 ( 0.000 0.000 -0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.342 ( -0.000 -0.000 -0.000) 0.000 2.342 ( -0.000 0.000 -0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 -0.000 -0.000) 0.000 3.127 ( -0.000 0.000 -0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 -0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 -0.000) 0.000 3.697 ( 0.000 -0.000 -0.000) 0.000 3.771 ( 0.000 0.000 -0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.165 ( 8.412 4.856 0.000) 9.713 0.188 ( 7.718 4.456 0.000) 8.912 0.490 ( 20.163 11.641 0.000) 23.283 0.508 ( 2.536 1.464 0.000) 2.928 0.654 ( 12.436 7.180 0.000) 14.360 0.799 ( -3.301 -1.906 0.000) 3.812 1.084 ( 1.007 0.581 0.000) 1.163 1.138 ( 1.510 0.872 0.000) 1.744 1.222 ( 7.728 4.462 0.000) 8.923 1.235 ( 10.411 6.011 0.000) 12.022 2.304 ( 1.803 1.041 0.000) 2.082 2.334 ( -0.920 -0.531 0.000) 1.062 2.362 ( 1.618 0.934 0.000) 1.868 2.540 ( -4.168 -2.406 0.000) 4.813 2.647 ( 5.655 3.265 0.000) 6.530 2.905 ( 1.321 0.762 0.000) 1.525 3.123 ( -0.202 -0.116 0.000) 0.233 3.139 ( 1.019 0.588 0.000) 1.176 3.149 ( -0.056 -0.032 0.000) 0.065 3.163 ( 1.039 0.600 0.000) 1.200 3.633 ( 1.101 0.636 0.000) 1.272 3.722 ( 1.979 1.142 0.000) 2.285 3.790 ( 1.570 0.906 0.000) 1.812 4.047 ( -0.056 -0.032 0.000) 0.065 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 6.258 3.613 0.000) 7.226 0.381 ( 9.635 5.563 0.000) 11.126 0.580 ( 3.337 1.927 0.000) 3.854 0.747 ( -0.827 -0.477 0.000) 0.954 0.918 ( 15.300 8.834 0.000) 17.667 0.960 ( 13.360 7.713 0.000) 15.427 1.122 ( 2.193 1.266 0.000) 2.532 1.184 ( 2.220 1.282 0.000) 2.564 1.419 ( 8.006 4.622 0.000) 9.244 1.472 ( 8.830 5.098 0.000) 10.195 2.295 ( -2.448 -1.413 0.000) 2.827 2.359 ( 2.747 1.586 0.000) 3.172 2.413 ( 2.689 1.553 0.000) 3.105 2.418 ( -6.012 -3.471 0.000) 6.943 2.810 ( 7.611 4.394 0.000) 8.788 2.945 ( 2.105 1.215 0.000) 2.431 3.130 ( 1.078 0.622 0.000) 1.245 3.162 ( 1.409 0.813 0.000) 1.627 3.172 ( 1.791 1.034 0.000) 2.068 3.197 ( 1.819 1.050 0.000) 2.101 3.677 ( 2.668 1.541 0.000) 3.081 3.781 ( 2.876 1.660 0.000) 3.320 3.839 ( 2.512 1.450 0.000) 2.900 4.048 ( 0.147 0.085 0.000) 0.170 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 4.302 2.484 0.000) 4.968 0.595 ( 8.286 4.784 0.000) 9.568 0.653 ( 2.744 1.584 0.000) 3.168 0.762 ( 2.430 1.403 0.000) 2.806 1.179 ( 2.443 1.411 0.000) 2.821 1.182 ( 8.520 4.919 0.000) 9.838 1.234 ( 1.994 1.151 0.000) 2.302 1.266 ( 11.310 6.530 0.000) 13.060 1.567 ( 4.565 2.636 0.000) 5.272 1.624 ( 4.151 2.396 0.000) 4.793 2.221 ( -3.809 -2.199 0.000) 4.398 2.274 ( -6.097 -3.520 0.000) 7.040 2.426 ( 2.928 1.691 0.000) 3.381 2.481 ( 3.025 1.747 0.000) 3.493 2.976 ( 5.955 3.438 0.000) 6.877 3.011 ( 4.056 2.342 0.000) 4.684 3.179 ( 3.116 1.799 0.000) 3.599 3.219 ( 3.391 1.958 0.000) 3.916 3.219 ( 2.129 1.229 0.000) 2.459 3.245 ( 2.172 1.254 0.000) 2.508 3.753 ( 3.608 2.083 0.000) 4.166 3.848 ( 2.780 1.605 0.000) 3.209 3.901 ( 2.657 1.534 0.000) 3.068 4.052 ( 0.188 0.108 0.000) 0.217 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 2.452 1.416 0.000) 2.831 0.704 ( 1.663 0.960 0.000) 1.920 0.750 ( 5.287 3.053 0.000) 6.105 0.868 ( 6.122 3.535 0.000) 7.069 1.225 ( 1.334 0.770 0.000) 1.541 1.274 ( 1.382 0.798 0.000) 1.596 1.336 ( 4.876 2.815 0.000) 5.630 1.466 ( 5.803 3.351 0.000) 6.701 1.639 ( 1.970 1.137 0.000) 2.275 1.680 ( 1.199 0.692 0.000) 1.385 2.122 ( -4.504 -2.601 0.000) 5.201 2.141 ( -5.186 -2.994 0.000) 5.988 2.492 ( 2.647 1.528 0.000) 3.057 2.550 ( 2.713 1.566 0.000) 3.132 3.079 ( 3.904 2.254 0.000) 4.508 3.131 ( 4.958 2.863 0.000) 5.725 3.265 ( 3.901 2.252 0.000) 4.504 3.268 ( 1.955 1.129 0.000) 2.257 3.295 ( 2.041 1.178 0.000) 2.356 3.308 ( 3.845 2.220 0.000) 4.440 3.835 ( 3.303 1.907 0.000) 3.815 3.906 ( 2.125 1.227 0.000) 2.454 3.958 ( 2.139 1.235 0.000) 2.470 4.054 ( 0.007 0.004 0.000) 0.009 ======================= Grid point 5 (6/42) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 1.122 0.648 0.000) 1.295 0.732 ( 0.747 0.431 0.000) 0.863 0.868 ( 4.943 2.854 0.000) 5.708 1.004 ( 4.856 2.804 0.000) 5.607 1.242 ( 0.280 0.162 0.000) 0.323 1.297 ( 0.562 0.325 0.000) 0.650 1.418 ( 2.378 1.373 0.000) 2.746 1.542 ( 0.947 0.547 0.000) 1.094 1.673 ( 1.098 0.634 0.000) 1.268 1.699 ( 0.709 0.409 0.000) 0.818 2.023 ( -3.704 -2.139 0.000) 4.277 2.036 ( -3.693 -2.132 0.000) 4.264 2.546 ( 1.907 1.101 0.000) 2.202 2.604 ( 1.881 1.086 0.000) 2.172 3.166 ( 3.395 1.960 0.000) 3.920 3.222 ( 2.728 1.575 0.000) 3.150 3.307 ( 1.350 0.780 0.000) 1.559 3.336 ( 1.450 0.837 0.000) 1.675 3.348 ( 2.969 1.714 0.000) 3.428 3.385 ( 2.593 1.497 0.000) 2.994 3.901 ( 2.293 1.324 0.000) 2.647 3.946 ( 1.207 0.697 0.000) 1.393 3.997 ( 1.220 0.704 0.000) 1.409 4.053 ( -0.079 -0.045 0.000) 0.091 ======================= Grid point 6 (7/42) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.309 0.178 0.000) 0.356 0.742 ( 0.192 0.111 0.000) 0.222 0.967 ( 2.883 1.664 0.000) 3.329 1.076 ( 1.196 0.691 0.000) 1.381 1.244 ( 0.001 0.001 0.000) 0.001 1.303 ( 0.051 0.029 0.000) 0.059 1.463 ( 1.741 1.005 0.000) 2.010 1.527 ( -1.601 -0.924 0.000) 1.848 1.692 ( 0.461 0.266 0.000) 0.532 1.715 ( 0.463 0.267 0.000) 0.534 1.961 ( -1.394 -0.805 0.000) 1.610 1.975 ( -1.421 -0.820 0.000) 1.640 2.577 ( 0.704 0.407 0.000) 0.813 2.634 ( 0.674 0.389 0.000) 0.779 3.229 ( 1.808 1.044 0.000) 2.088 3.257 ( 0.381 0.220 0.000) 0.440 3.329 ( 0.480 0.277 0.000) 0.555 3.360 ( 0.524 0.303 0.000) 0.605 3.396 ( 1.078 0.622 0.000) 1.244 3.425 ( 0.841 0.486 0.000) 0.972 3.941 ( 1.039 0.600 0.000) 1.199 3.961 ( 0.132 0.076 0.000) 0.153 4.016 ( 0.412 0.238 0.000) 0.476 4.052 ( -0.054 -0.031 0.000) 0.062 ======================= Grid point 14 (8/42) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 5.386 9.328 0.000) 10.771 0.354 ( 5.223 9.047 0.000) 10.447 0.565 ( 2.662 4.610 0.000) 5.323 0.747 ( -1.200 -2.078 0.000) 2.400 0.811 ( 9.669 16.747 0.000) 19.338 0.859 ( 6.770 11.726 0.000) 13.540 1.145 ( 1.990 3.447 0.000) 3.980 1.184 ( 1.914 3.315 0.000) 3.827 1.356 ( 4.473 7.747 0.000) 8.946 1.385 ( 5.046 8.740 0.000) 10.092 2.305 ( -1.318 -2.283 0.000) 2.636 2.354 ( 2.033 3.521 0.000) 4.065 2.405 ( 1.807 3.130 0.000) 3.615 2.453 ( -3.389 -5.869 0.000) 6.777 2.759 ( 4.117 7.131 0.000) 8.234 2.928 ( 0.867 1.501 0.000) 1.734 3.121 ( 0.158 0.273 0.000) 0.315 3.151 ( 0.310 0.537 0.000) 0.620 3.166 ( 1.148 1.988 0.000) 2.295 3.190 ( 1.146 1.985 0.000) 2.292 3.662 ( 1.293 2.239 0.000) 2.585 3.763 ( 1.574 2.726 0.000) 3.148 3.824 ( 1.338 2.317 0.000) 2.675 4.046 ( 0.034 0.059 0.000) 0.068 ======================= Grid point 15 (9/42) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 2.764 9.164 0.000) 9.572 0.518 ( 5.794 8.002 0.000) 9.879 0.664 ( 2.030 6.036 0.000) 6.368 0.732 ( 1.157 -0.317 0.000) 1.200 1.082 ( 7.868 6.857 0.000) 10.436 1.122 ( 9.431 7.567 0.000) 12.092 1.221 ( 1.807 7.341 0.000) 7.560 1.254 ( 0.859 5.084 0.000) 5.156 1.504 ( 5.262 3.581 0.000) 6.365 1.552 ( 6.052 3.316 0.000) 6.901 2.242 ( -2.389 -3.647 0.000) 4.360 2.318 ( -4.750 -6.045 0.000) 7.688 2.432 ( 1.593 5.022 0.000) 5.269 2.478 ( 1.890 4.485 0.000) 4.867 2.910 ( 5.540 5.102 0.000) 7.532 2.969 ( 2.403 1.237 0.000) 2.703 3.145 ( 1.885 1.166 0.000) 2.216 3.179 ( 1.993 1.266 0.000) 2.361 3.217 ( 1.646 3.130 0.000) 3.537 3.240 ( 1.640 3.110 0.000) 3.516 3.723 ( 2.580 2.911 0.000) 3.890 3.824 ( 2.199 2.439 0.000) 3.284 3.878 ( 2.037 2.253 0.000) 3.038 4.049 ( 0.171 0.073 0.000) 0.186 ======================= Grid point 16 (10/42) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -0.989 9.049 0.000) 9.103 0.686 ( 4.607 4.786 0.000) 6.643 0.748 ( 0.428 6.278 0.000) 6.293 0.794 ( 5.121 2.515 0.000) 5.705 1.245 ( 0.859 4.542 0.000) 4.622 1.253 ( 5.522 3.084 0.000) 6.325 1.312 ( 0.235 5.109 0.000) 5.114 1.393 ( 6.663 5.642 0.000) 8.731 1.603 ( 3.425 1.146 0.000) 3.611 1.651 ( 3.039 0.913 0.000) 3.173 2.150 ( -3.180 -4.603 0.000) 5.595 2.176 ( -4.320 -5.806 0.000) 7.237 2.505 ( 0.639 5.500 0.000) 5.537 2.554 ( 1.185 5.013 0.000) 5.151 3.027 ( 3.853 1.613 0.000) 4.177 3.059 ( 5.678 2.258 0.000) 6.111 3.206 ( 3.298 1.350 0.000) 3.564 3.237 ( 2.811 1.114 0.000) 3.024 3.284 ( 1.794 4.051 0.000) 4.431 3.308 ( 1.828 4.229 0.000) 4.608 3.802 ( 3.001 2.700 0.000) 4.036 3.884 ( 2.083 1.821 0.000) 2.766 3.935 ( 2.071 1.788 0.000) 2.737 4.052 ( 0.135 -0.130 0.000) 0.187 ======================= Grid point 17 (11/42) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -2.591 7.988 0.000) 8.398 0.767 ( -0.456 4.835 0.000) 4.856 0.830 ( 3.114 4.689 0.000) 5.629 0.933 ( 6.084 3.243 0.000) 6.894 1.287 ( -1.305 4.718 0.000) 4.895 1.326 ( -0.521 4.006 0.000) 4.040 1.378 ( 3.001 1.332 0.000) 3.283 1.515 ( 3.001 1.542 0.000) 3.374 1.655 ( 1.811 0.697 0.000) 1.940 1.691 ( 1.029 0.615 0.000) 1.199 2.046 ( -3.033 -4.625 0.000) 5.531 2.057 ( -2.978 -4.967 0.000) 5.792 2.565 ( -0.050 5.200 0.000) 5.201 2.618 ( 0.330 4.825 0.000) 4.837 3.112 ( 4.295 1.078 0.000) 4.429 3.169 ( 4.677 1.029 0.000) 4.789 3.272 ( 2.727 0.551 0.000) 2.782 3.289 ( 2.238 0.115 0.000) 2.241 3.357 ( 1.530 4.310 0.000) 4.574 3.384 ( 1.610 4.168 0.000) 4.468 3.875 ( 2.505 1.967 0.000) 3.184 3.931 ( 1.502 1.183 0.000) 1.912 3.982 ( 1.510 1.135 0.000) 1.889 4.051 ( 0.057 -0.345 0.000) 0.350 ======================= Grid point 18 (12/42) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -3.430 7.173 0.000) 7.951 0.790 ( -2.158 4.778 0.000) 5.243 0.937 ( 3.522 3.998 0.000) 5.328 1.044 ( 3.219 1.594 0.000) 3.592 1.300 ( -2.509 4.680 0.000) 5.310 1.342 ( -1.895 3.877 0.000) 4.315 1.429 ( 2.505 -0.188 0.000) 2.512 1.534 ( -0.581 -1.297 0.000) 1.421 1.686 ( 0.871 0.797 0.000) 1.181 1.711 ( 0.556 0.738 0.000) 0.924 1.964 ( -1.425 -3.366 0.000) 3.655 1.975 ( -1.272 -3.552 0.000) 3.773 2.606 ( -0.925 4.516 0.000) 4.610 2.660 ( -0.737 4.236 0.000) 4.300 3.192 ( 3.535 0.736 0.000) 3.611 3.238 ( 2.288 0.189 0.000) 2.296 3.306 ( 1.239 -0.678 0.000) 1.412 3.319 ( 1.853 -1.159 0.000) 2.186 3.418 ( 0.525 3.738 0.000) 3.774 3.438 ( 0.271 3.119 0.000) 3.131 3.927 ( 1.544 1.203 0.000) 1.957 3.958 ( 0.539 0.531 0.000) 0.756 4.010 ( 0.715 0.513 0.000) 0.880 4.049 ( 0.118 -0.422 0.000) 0.438 ======================= Grid point 19 (13/42) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -3.894 6.745 0.000) 7.789 0.795 ( -2.621 4.539 0.000) 5.241 1.000 ( -0.926 1.604 0.000) 1.853 1.074 ( 0.151 -0.261 0.000) 0.301 1.300 ( -2.644 4.580 0.000) 5.288 1.344 ( -2.117 3.667 0.000) 4.234 1.465 ( 0.591 -1.024 0.000) 1.182 1.501 ( 0.686 -1.188 0.000) 1.372 1.699 ( -0.246 0.427 0.000) 0.493 1.721 ( -0.189 0.328 0.000) 0.379 1.934 ( 0.990 -1.715 0.000) 1.980 1.945 ( 1.100 -1.905 0.000) 2.200 2.621 ( -2.145 3.716 0.000) 4.291 2.676 ( -2.012 3.485 0.000) 4.024 3.237 ( 0.229 -0.397 0.000) 0.458 3.250 ( 0.453 -0.785 0.000) 0.906 3.312 ( 0.863 -1.494 0.000) 1.725 3.329 ( 1.154 -1.998 0.000) 2.308 3.443 ( -1.542 2.670 0.000) 3.083 3.456 ( -1.188 2.057 0.000) 2.375 3.950 ( -0.143 0.248 0.000) 0.287 3.962 ( -0.061 0.106 0.000) 0.123 4.019 ( -0.024 0.042 0.000) 0.048 4.047 ( 0.230 -0.398 0.000) 0.459 ======================= Grid point 29 (14/42) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 4.331 7.502 0.000) 8.663 0.685 ( 3.849 6.667 0.000) 7.699 0.753 ( 1.572 2.722 0.000) 3.144 0.793 ( 3.487 6.039 0.000) 6.974 1.208 ( 3.309 5.731 0.000) 6.618 1.251 ( 3.029 5.247 0.000) 6.058 1.354 ( 2.437 4.222 0.000) 4.875 1.373 ( 4.056 7.025 0.000) 8.112 1.568 ( 1.713 2.967 0.000) 3.426 1.619 ( 1.870 3.240 0.000) 3.741 2.153 ( -2.911 -5.041 0.000) 5.821 2.184 ( -3.964 -6.866 0.000) 7.928 2.538 ( 2.871 4.972 0.000) 5.741 2.576 ( 2.791 4.834 0.000) 5.582 3.000 ( 1.233 2.136 0.000) 2.466 3.009 ( 2.650 4.590 0.000) 5.300 3.184 ( 1.494 2.588 0.000) 2.988 3.217 ( 1.354 2.346 0.000) 2.708 3.291 ( 2.290 3.966 0.000) 4.579 3.315 ( 2.335 4.044 0.000) 4.669 3.789 ( 2.006 3.475 0.000) 4.012 3.874 ( 1.408 2.439 0.000) 2.817 3.925 ( 1.374 2.380 0.000) 2.749 4.050 ( -0.030 -0.052 0.000) 0.060 ======================= Grid point 30 (15/42) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -0.120 6.928 0.000) 6.929 0.797 ( 2.246 6.159 0.000) 6.556 0.841 ( 3.443 4.106 0.000) 5.358 0.901 ( 2.219 6.295 0.000) 6.675 1.311 ( 3.555 2.532 0.000) 4.365 1.336 ( 1.337 4.039 0.000) 4.254 1.413 ( -0.665 4.502 0.000) 4.551 1.489 ( 2.635 3.708 0.000) 4.549 1.626 ( 2.330 1.420 0.000) 2.729 1.675 ( 1.705 1.572 0.000) 2.319 2.045 ( -3.002 -5.461 0.000) 6.232 2.053 ( -3.261 -6.111 0.000) 6.927 2.625 ( 0.756 5.925 0.000) 5.973 2.664 ( 1.232 5.522 0.000) 5.658 3.056 ( 2.951 1.633 0.000) 3.373 3.100 ( 3.965 1.977 0.000) 4.431 3.240 ( 2.084 1.887 0.000) 2.811 3.263 ( 1.481 1.249 0.000) 1.938 3.371 ( 1.991 4.300 0.000) 4.738 3.396 ( 1.995 4.224 0.000) 4.672 3.857 ( 2.112 2.659 0.000) 3.396 3.920 ( 1.353 1.700 0.000) 2.173 3.970 ( 1.345 1.651 0.000) 2.130 4.047 ( -0.055 -0.390 0.000) 0.394 ======================= Grid point 31 (16/42) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -2.857 7.199 0.000) 7.745 0.875 ( -0.545 5.293 0.000) 5.321 0.931 ( 2.553 5.116 0.000) 5.718 1.013 ( 3.459 4.673 0.000) 5.813 1.372 ( 0.990 0.903 0.000) 1.340 1.386 ( 0.892 2.632 0.000) 2.779 1.430 ( -2.314 4.549 0.000) 5.104 1.531 ( -0.090 0.147 0.000) 0.172 1.675 ( 1.634 1.415 0.000) 2.161 1.711 ( 0.714 1.395 0.000) 1.567 1.950 ( -1.759 -4.537 0.000) 4.866 1.955 ( -1.524 -4.761 0.000) 4.999 2.684 ( -1.020 6.204 0.000) 6.287 2.728 ( -0.504 5.727 0.000) 5.749 3.131 ( 3.851 1.029 0.000) 3.987 3.184 ( 3.847 0.655 0.000) 3.902 3.283 ( 1.089 0.282 0.000) 1.125 3.288 ( 0.915 -0.220 0.000) 0.941 3.442 ( 1.212 3.889 0.000) 4.073 3.463 ( 0.970 3.496 0.000) 3.628 3.913 ( 1.667 1.790 0.000) 2.445 3.954 ( 0.844 1.068 0.000) 1.361 4.003 ( 0.829 0.900 0.000) 1.224 4.041 ( 0.048 -0.623 0.000) 0.625 ======================= Grid point 32 (17/42) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -3.762 6.919 0.000) 7.876 0.895 ( -2.507 4.901 0.000) 5.505 1.029 ( 1.736 4.953 0.000) 5.249 1.081 ( -0.174 2.143 0.000) 2.150 1.377 ( -0.652 0.748 0.000) 0.992 1.416 ( -0.244 1.741 0.000) 1.758 1.444 ( -0.396 3.824 0.000) 3.845 1.499 ( -2.133 -1.472 0.000) 2.592 1.708 ( 0.302 1.399 0.000) 1.431 1.730 ( -0.061 1.166 0.000) 1.168 1.899 ( 0.220 -2.870 0.000) 2.879 1.905 ( 0.391 -3.228 0.000) 3.252 2.714 ( -2.473 5.805 0.000) 6.310 2.761 ( -2.135 5.361 0.000) 5.770 3.203 ( 3.187 0.492 0.000) 3.225 3.235 ( 1.087 -0.524 0.000) 1.206 3.283 ( 0.648 -1.298 0.000) 1.451 3.297 ( 0.450 -1.209 0.000) 1.290 3.487 ( -0.140 2.979 0.000) 2.982 3.496 ( -0.636 2.437 0.000) 2.519 3.950 ( 0.806 1.100 0.000) 1.363 3.967 ( -0.185 0.367 0.000) 0.411 4.018 ( 0.269 0.353 0.000) 0.444 4.037 ( 0.247 -0.694 0.000) 0.737 ======================= Grid point 43 (18/42) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 2.302 3.988 0.000) 4.605 0.911 ( 2.332 4.038 0.000) 4.663 0.930 ( 2.827 4.896 0.000) 5.653 1.016 ( 3.085 5.343 0.000) 6.169 1.348 ( 0.478 0.828 0.000) 0.956 1.402 ( 1.357 2.350 0.000) 2.714 1.481 ( 1.233 2.136 0.000) 2.466 1.537 ( 0.536 0.928 0.000) 1.071 1.665 ( 1.382 2.393 0.000) 2.764 1.712 ( 1.073 1.858 0.000) 2.145 1.941 ( -2.655 -4.599 0.000) 5.310 1.942 ( -2.562 -4.438 0.000) 5.125 2.733 ( 2.641 4.575 0.000) 5.283 2.766 ( 2.499 4.329 0.000) 4.999 3.099 ( 1.499 2.597 0.000) 2.998 3.146 ( 1.487 2.576 0.000) 2.975 3.274 ( 0.725 1.255 0.000) 1.449 3.279 ( 0.124 0.215 0.000) 0.248 3.451 ( 2.024 3.505 0.000) 4.048 3.472 ( 1.836 3.180 0.000) 3.672 3.907 ( 1.304 2.259 0.000) 2.609 3.952 ( 0.809 1.401 0.000) 1.617 4.000 ( 0.704 1.220 0.000) 1.408 4.037 ( -0.311 -0.540 0.000) 0.623 ======================= Grid point 44 (19/42) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -0.978 3.729 0.000) 3.855 0.960 ( -0.271 2.815 0.000) 2.828 1.037 ( 3.042 5.381 0.000) 6.182 1.118 ( 1.369 5.623 0.000) 5.787 1.343 ( 0.622 -2.651 0.000) 2.723 1.423 ( -0.288 -0.434 0.000) 0.521 1.508 ( -0.748 2.830 0.000) 2.927 1.532 ( -1.266 0.312 0.000) 1.304 1.714 ( 1.184 2.340 0.000) 2.623 1.744 ( 0.378 1.800 0.000) 1.839 1.872 ( -0.766 -3.170 0.000) 3.261 1.875 ( -0.856 -2.956 0.000) 3.078 2.803 ( -0.428 5.302 0.000) 5.320 2.835 ( 0.179 4.498 0.000) 4.501 3.157 ( 2.600 1.548 0.000) 3.025 3.201 ( 2.347 1.082 0.000) 2.585 3.270 ( -0.494 -1.200 0.000) 1.297 3.285 ( -0.001 -0.472 0.000) 0.472 3.509 ( 0.907 2.654 0.000) 2.805 3.521 ( 0.547 2.212 0.000) 2.278 3.947 ( 1.006 1.543 0.000) 1.842 3.973 ( 0.249 0.821 0.000) 0.858 4.018 ( 0.285 0.565 0.000) 0.633 4.027 ( -0.017 -0.758 0.000) 0.758 ======================= Grid point 45 (20/42) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -2.088 3.616 0.000) 4.175 0.970 ( -1.363 2.361 0.000) 2.726 1.117 ( -1.311 2.271 0.000) 2.622 1.142 ( -2.899 5.021 0.000) 5.798 1.343 ( 1.710 -2.962 0.000) 3.420 1.400 ( 1.459 -2.528 0.000) 2.919 1.516 ( -1.483 2.569 0.000) 2.966 1.520 ( -1.323 2.291 0.000) 2.645 1.741 ( -0.969 1.678 0.000) 1.937 1.756 ( -0.801 1.388 0.000) 1.602 1.849 ( 1.300 -2.252 0.000) 2.600 1.852 ( 0.986 -1.708 0.000) 1.972 2.826 ( -2.788 4.829 0.000) 5.576 2.860 ( -2.223 3.851 0.000) 4.446 3.206 ( 0.548 -0.949 0.000) 1.095 3.219 ( -0.002 0.004 0.000) 0.005 3.266 ( 0.407 -0.705 0.000) 0.814 3.267 ( 0.682 -1.181 0.000) 1.363 3.534 ( -0.786 1.362 0.000) 1.573 3.534 ( -0.864 1.497 0.000) 1.728 3.971 ( -0.411 0.712 0.000) 0.822 3.974 ( -0.252 0.436 0.000) 0.504 4.022 ( 0.434 -0.751 0.000) 0.868 4.024 ( -0.108 0.188 0.000) 0.217 ======================= Grid point 58 (21/42) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.639 1.107 0.000) 1.278 0.991 ( 0.286 0.496 0.000) 0.572 1.140 ( 2.446 4.237 0.000) 4.892 1.230 ( 2.561 4.436 0.000) 5.123 1.279 ( -1.498 -2.595 0.000) 2.996 1.370 ( -2.270 -3.932 0.000) 4.540 1.543 ( 0.460 0.797 0.000) 0.920 1.544 ( 0.314 0.544 0.000) 0.628 1.762 ( 1.248 2.162 0.000) 2.496 1.777 ( 0.652 1.129 0.000) 1.304 1.820 ( -1.143 -1.979 0.000) 2.285 1.833 ( -0.728 -1.261 0.000) 1.456 2.884 ( 1.366 2.366 0.000) 2.732 2.898 ( 0.897 1.554 0.000) 1.794 3.189 ( 0.754 1.306 0.000) 1.508 3.228 ( 0.814 1.410 0.000) 1.628 3.243 ( -0.597 -1.035 0.000) 1.195 3.265 ( -0.847 -1.466 0.000) 1.693 3.546 ( 0.595 1.031 0.000) 1.191 3.550 ( 0.384 0.665 0.000) 0.768 3.974 ( 0.615 1.065 0.000) 1.230 3.984 ( 0.091 0.157 0.000) 0.181 4.011 ( -0.352 -0.609 0.000) 0.703 4.026 ( 0.109 0.189 0.000) 0.219 ======================= Grid point 181 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 0.000 0.000 9.296) 9.296 0.231 ( -0.000 0.000 9.296) 9.296 0.407 ( 0.000 0.000 -5.717) 5.717 0.407 ( 0.000 0.000 -5.717) 5.717 0.423 ( 0.000 0.000 17.010) 17.010 0.745 ( 0.000 -0.000 -10.359) 10.359 1.087 ( 0.000 0.000 1.012) 1.012 1.087 ( -0.000 0.000 1.012) 1.012 1.110 ( 0.000 0.000 -0.812) 0.812 1.110 ( 0.000 -0.000 -0.812) 0.812 2.297 ( -0.000 0.000 1.179) 1.179 2.297 ( 0.000 0.000 1.179) 1.179 2.327 ( -0.000 0.000 -1.213) 1.213 2.327 ( -0.000 0.000 -1.213) 1.213 2.582 ( 0.000 -0.000 0.395) 0.395 2.590 ( 0.000 0.000 -0.257) 0.257 3.133 ( 0.000 0.000 0.487) 0.487 3.133 ( -0.000 -0.000 0.487) 0.487 3.145 ( 0.000 0.000 -0.453) 0.453 3.145 ( -0.000 -0.000 -0.453) 0.453 3.653 ( 0.000 0.000 2.527) 2.527 3.720 ( 0.000 0.000 -2.825) 2.825 4.017 ( 0.000 0.000 1.095) 1.095 4.039 ( 0.000 0.000 -0.730) 0.730 ======================= Grid point 182 (23/42) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 4.739 2.736 7.097) 8.962 0.337 ( 3.940 2.275 10.307) 11.267 0.445 ( 2.958 1.708 -5.163) 6.191 0.552 ( 7.100 4.099 -7.573) 11.161 0.598 ( 14.735 8.508 7.455) 18.577 0.754 ( 4.418 2.551 -4.623) 6.884 1.100 ( 1.151 0.664 1.173) 1.772 1.127 ( 1.399 0.808 -0.945) 1.872 1.225 ( 9.067 5.235 0.231) 10.472 1.234 ( 9.130 5.271 -0.292) 10.547 2.318 ( 1.754 1.013 1.123) 2.316 2.333 ( -0.236 -0.136 0.389) 0.475 2.347 ( 1.662 0.959 -1.162) 2.243 2.400 ( 1.266 0.731 -6.851) 7.006 2.661 ( 6.252 3.609 1.209) 7.319 2.711 ( 9.210 5.318 -4.108) 11.401 3.130 ( -0.148 -0.085 0.533) 0.559 3.142 ( -0.060 -0.035 -0.493) 0.498 3.145 ( 1.024 0.591 0.491) 1.280 3.157 ( 1.034 0.597 -0.459) 1.279 3.659 ( 0.707 0.408 2.049) 2.206 3.711 ( -0.178 -0.103 -2.073) 2.084 3.954 ( -2.575 -1.486 5.751) 6.474 4.029 ( -0.631 -0.364 -1.652) 1.806 ======================= Grid point 183 (24/42) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 5.140 2.968 4.769) 7.614 0.456 ( 6.480 3.741 6.187) 9.709 0.528 ( 3.801 2.194 -4.164) 6.050 0.629 ( 2.165 1.250 -7.929) 8.313 0.958 ( 14.324 8.270 2.489) 16.727 0.987 ( 12.164 7.023 0.555) 14.057 1.140 ( 2.188 1.263 1.330) 2.855 1.170 ( 2.204 1.272 -1.092) 2.769 1.432 ( 8.099 4.676 1.018) 9.407 1.458 ( 8.584 4.956 -1.061) 9.969 2.301 ( -2.407 -1.390 0.956) 2.939 2.357 ( -3.741 -2.160 -3.756) 5.724 2.372 ( 2.734 1.579 1.057) 3.330 2.399 ( 2.705 1.562 -1.097) 3.311 2.828 ( 7.219 4.168 1.625) 8.493 2.886 ( 5.535 3.196 -3.391) 7.235 3.138 ( 1.178 0.680 0.671) 1.517 3.154 ( 1.347 0.778 -0.600) 1.667 3.179 ( 1.798 1.038 0.503) 2.137 3.191 ( 1.813 1.047 -0.471) 2.145 3.695 ( 2.483 1.433 1.472) 3.223 3.737 ( 2.398 1.384 -2.041) 3.440 3.936 ( 0.512 0.296 4.979) 5.014 4.021 ( 0.001 0.000 -2.390) 2.390 ======================= Grid point 184 (25/42) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 3.819 2.205 3.585) 5.683 0.610 ( 3.067 1.771 -3.379) 4.894 0.621 ( 7.171 4.140 2.469) 8.641 0.704 ( 4.380 2.529 -4.134) 6.532 1.195 ( 2.305 1.331 1.179) 2.911 1.219 ( 8.572 4.949 2.434) 10.193 1.222 ( 2.085 1.204 -0.991) 2.603 1.260 ( 10.061 5.809 -0.847) 11.648 1.581 ( 4.532 2.617 1.078) 5.343 1.609 ( 4.318 2.493 -1.157) 5.119 2.225 ( -3.952 -2.282 0.554) 4.597 2.251 ( -5.012 -2.894 -1.508) 5.981 2.440 ( 2.954 1.705 1.075) 3.576 2.467 ( 3.002 1.733 -1.110) 3.640 2.981 ( 5.626 3.248 0.459) 6.512 2.998 ( 4.713 2.721 -0.912) 5.518 3.191 ( 3.258 1.881 0.864) 3.860 3.211 ( 3.375 1.949 -0.704) 3.961 3.226 ( 2.141 1.236 0.519) 2.527 3.239 ( 2.163 1.249 -0.485) 2.544 3.769 ( 3.567 2.059 1.333) 4.329 3.809 ( 3.389 1.957 -2.045) 4.416 3.960 ( 1.299 0.750 3.386) 3.703 4.026 ( 0.380 0.220 -2.177) 2.220 ======================= Grid point 185 (26/42) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 2.217 1.280 3.005) 3.948 0.667 ( 1.829 1.056 -2.919) 3.603 0.773 ( 5.905 3.409 2.034) 7.116 0.833 ( 6.333 3.657 -2.677) 7.788 1.239 ( 1.342 0.775 1.043) 1.868 1.263 ( 1.367 0.789 -0.889) 1.811 1.372 ( 4.670 2.696 2.738) 6.048 1.436 ( 5.128 2.960 -2.371) 6.378 1.652 ( 1.958 1.131 0.918) 2.440 1.672 ( 1.519 0.877 -0.675) 1.879 2.124 ( -4.541 -2.621 0.237) 5.248 2.133 ( -4.870 -2.812 -0.506) 5.646 2.506 ( 2.662 1.537 1.118) 3.271 2.535 ( 2.695 1.556 -1.154) 3.319 3.089 ( 4.194 2.421 0.853) 4.917 3.115 ( 4.711 2.720 -1.188) 5.567 3.275 ( 1.978 1.142 0.551) 2.350 3.279 ( 3.909 2.257 0.971) 4.617 3.288 ( 2.021 1.167 -0.512) 2.389 3.299 ( 3.870 2.234 -0.699) 4.523 3.850 ( 3.199 1.847 1.184) 3.879 3.883 ( 2.795 1.614 -1.500) 3.559 3.989 ( 1.168 0.674 2.084) 2.483 4.035 ( 0.293 0.169 -1.620) 1.655 ======================= Grid point 186 (27/42) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 1.002 0.578 2.711) 2.948 0.698 ( 0.816 0.471 -2.697) 2.857 0.904 ( 5.271 3.043 2.844) 6.718 0.973 ( 5.245 3.028 -2.587) 6.585 1.258 ( 0.358 0.207 1.158) 1.229 1.285 ( 0.498 0.287 -0.996) 1.150 1.445 ( 1.753 1.012 2.256) 3.032 1.507 ( 1.106 0.638 -2.652) 2.943 1.684 ( 0.937 0.541 0.689) 1.283 1.696 ( 0.781 0.451 -0.311) 0.954 2.025 ( -3.672 -2.120 0.220) 4.245 2.032 ( -3.666 -2.117 -0.312) 4.245 2.560 ( 1.899 1.096 1.124) 2.464 2.589 ( 1.886 1.089 -1.164) 2.469 3.179 ( 3.329 1.922 1.017) 3.976 3.206 ( 3.026 1.747 -1.187) 3.690 3.315 ( 1.377 0.795 0.598) 1.698 3.329 ( 1.427 0.824 -0.556) 1.738 3.359 ( 2.765 1.596 0.817) 3.295 3.377 ( 2.608 1.505 -0.642) 3.079 3.913 ( 2.110 1.218 0.885) 2.593 3.935 ( 1.623 0.937 -0.869) 2.066 4.012 ( 0.729 0.421 1.133) 1.411 4.040 ( 0.139 0.080 -1.087) 1.098 ======================= Grid point 187 (28/42) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 0.269 0.156 2.578) 2.597 0.709 ( 0.211 0.122 -2.609) 2.620 1.004 ( 2.749 1.587 2.735) 4.191 1.060 ( 1.879 1.085 -1.603) 2.698 1.261 ( 0.016 0.009 1.239) 1.239 1.290 ( 0.041 0.023 -1.064) 1.065 1.469 ( 0.720 0.416 0.786) 1.144 1.502 ( -0.958 -0.553 -1.771) 2.088 1.700 ( 0.390 0.225 0.546) 0.708 1.711 ( 0.399 0.230 -0.341) 0.573 1.964 ( -1.393 -0.804 0.241) 1.626 1.971 ( -1.407 -0.813 -0.293) 1.651 2.591 ( 0.697 0.402 1.106) 1.368 2.620 ( 0.682 0.394 -1.147) 1.391 3.237 ( 1.527 0.882 0.607) 1.865 3.251 ( 0.822 0.474 -0.508) 1.076 3.337 ( 0.492 0.284 0.635) 0.852 3.352 ( 0.514 0.297 -0.590) 0.837 3.403 ( 0.940 0.543 0.545) 1.215 3.417 ( 0.832 0.480 -0.605) 1.135 3.947 ( 0.844 0.487 0.494) 1.092 3.958 ( 0.401 0.231 -0.319) 0.562 4.023 ( 0.251 0.145 0.646) 0.708 4.042 ( 0.026 0.015 -0.787) 0.788 ======================= Grid point 195 (29/42) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 2.987 5.174 6.758) 9.021 0.415 ( 4.151 7.190 4.427) 9.409 0.527 ( 3.163 5.478 -3.132) 7.059 0.608 ( 1.019 1.764 -8.540) 8.780 0.855 ( 8.427 14.596 3.081) 17.133 0.898 ( 6.194 10.729 0.264) 12.391 1.151 ( 1.986 3.439 0.713) 4.035 1.173 ( 1.914 3.315 -0.910) 3.934 1.369 ( 4.515 7.820 0.688) 9.056 1.379 ( 4.928 8.535 -0.342) 9.862 2.311 ( -1.227 -2.125 0.977) 2.641 2.366 ( 1.985 3.437 0.984) 4.089 2.374 ( -1.696 -2.938 -4.476) 5.617 2.392 ( 1.711 2.964 -1.201) 3.627 2.779 ( 4.060 7.032 1.739) 8.305 2.845 ( 3.533 6.118 -4.218) 8.228 3.129 ( 0.207 0.358 0.620) 0.746 3.144 ( 0.283 0.491 -0.545) 0.786 3.172 ( 1.147 1.986 0.480) 2.344 3.184 ( 1.145 1.982 -0.462) 2.335 3.681 ( 1.138 1.971 1.573) 2.766 3.724 ( 0.997 1.726 -1.943) 2.784 3.934 ( -0.033 -0.057 5.428) 5.428 4.021 ( -0.127 -0.220 -2.303) 2.317 ======================= Grid point 196 (30/42) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 3.586 6.317 2.276) 7.612 0.555 ( 3.906 6.418 2.104) 7.802 0.634 ( 1.472 6.963 -2.160) 7.437 0.667 ( 3.150 3.320 -4.011) 6.085 1.116 ( 7.858 6.618 1.756) 10.423 1.131 ( 8.725 6.778 0.350) 11.054 1.228 ( 1.669 6.568 0.583) 6.802 1.244 ( 1.033 5.373 -0.723) 5.519 1.517 ( 5.262 3.620 1.002) 6.465 1.541 ( 5.752 3.492 -0.882) 6.787 2.247 ( -2.500 -3.769 0.726) 4.580 2.283 ( -3.552 -4.841 -2.233) 6.406 2.443 ( 1.667 4.903 0.887) 5.254 2.466 ( 1.808 4.628 -0.926) 5.054 2.919 ( 5.014 4.429 0.802) 6.738 2.947 ( 3.599 2.665 -1.484) 4.718 3.155 ( 1.954 1.223 0.753) 2.425 3.172 ( 2.010 1.267 -0.612) 2.453 3.223 ( 1.629 3.124 0.464) 3.554 3.235 ( 1.632 3.111 -0.465) 3.544 3.739 ( 2.539 2.859 1.359) 4.058 3.780 ( 2.483 2.782 -2.123) 4.291 3.948 ( 0.898 0.935 3.913) 4.122 4.022 ( 0.248 0.173 -2.312) 2.332 ======================= Grid point 197 (31/42) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 0.230 7.095 1.755) 7.313 0.677 ( 2.614 4.817 -1.578) 5.703 0.736 ( 2.879 6.265 0.515) 6.914 0.773 ( 4.276 4.888 -1.786) 6.735 1.255 ( 1.083 4.200 0.734) 4.399 1.267 ( 2.983 3.372 0.181) 4.506 1.325 ( 2.855 4.803 1.648) 5.826 1.372 ( 5.701 4.933 -1.782) 7.747 1.617 ( 3.380 1.305 1.054) 3.773 1.641 ( 3.161 1.143 -0.846) 3.466 2.152 ( -3.254 -4.731 0.279) 5.748 2.165 ( -3.796 -5.314 -0.751) 6.573 2.517 ( 0.775 5.388 0.945) 5.525 2.542 ( 1.046 5.145 -0.978) 5.341 3.032 ( 4.331 1.800 0.470) 4.714 3.047 ( 5.217 2.116 -0.811) 5.688 3.217 ( 3.269 1.267 0.751) 3.585 3.232 ( 3.028 1.118 -0.472) 3.262 3.290 ( 1.753 4.161 0.462) 4.539 3.302 ( 1.794 4.220 -0.494) 4.611 3.818 ( 2.945 2.650 1.262) 4.158 3.854 ( 2.674 2.390 -1.746) 3.989 3.976 ( 1.123 0.870 2.558) 2.926 4.030 ( 0.358 0.103 -1.842) 1.879 ======================= Grid point 198 (32/42) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -1.864 6.840 1.934) 7.348 0.739 ( -1.032 5.398 -2.289) 5.953 0.855 ( 4.304 4.715 2.179) 6.746 0.910 ( 5.491 4.077 -2.018) 7.131 1.297 ( -1.101 4.450 0.773) 4.648 1.316 ( -0.793 4.110 -0.776) 4.257 1.411 ( 2.843 1.176 2.648) 4.060 1.479 ( 2.823 1.280 -2.751) 4.144 1.669 ( 1.625 0.764 0.879) 1.999 1.685 ( 1.229 0.697 -0.460) 1.486 2.047 ( -2.968 -4.661 0.147) 5.527 2.053 ( -2.937 -4.831 -0.277) 5.661 2.578 ( 0.038 5.119 1.028) 5.221 2.604 ( 0.228 4.933 -1.056) 5.050 3.124 ( 4.444 1.093 0.983) 4.681 3.152 ( 4.637 1.083 -1.259) 4.925 3.279 ( 2.560 0.393 0.468) 2.632 3.287 ( 2.359 0.140 -0.192) 2.371 3.364 ( 1.555 4.322 0.530) 4.624 3.377 ( 1.597 4.219 -0.531) 4.543 3.888 ( 2.367 1.874 1.041) 3.194 3.915 ( 1.959 1.564 -1.135) 2.751 4.002 ( 0.910 0.557 1.442) 1.794 4.036 ( 0.279 -0.099 -1.258) 1.292 ======================= Grid point 199 (33/42) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -2.946 6.340 1.942) 7.255 0.761 ( -2.348 5.178 -2.225) 6.105 0.972 ( 3.690 3.733 2.584) 5.851 1.027 ( 3.531 2.513 -1.670) 4.645 1.311 ( -2.246 4.551 0.877) 5.150 1.333 ( -1.954 4.114 -0.806) 4.625 1.448 ( 1.430 -0.742 1.736) 2.368 1.501 ( -0.037 -1.170 -2.449) 2.715 1.696 ( 0.659 0.721 0.619) 1.157 1.707 ( 0.549 0.711 -0.310) 0.950 1.966 ( -1.378 -3.397 0.197) 3.671 1.972 ( -1.302 -3.491 -0.253) 3.734 2.620 ( -0.886 4.459 1.058) 4.668 2.647 ( -0.793 4.321 -1.086) 4.525 3.203 ( 3.362 0.646 0.889) 3.537 3.226 ( 2.773 0.396 -0.937) 2.954 3.310 ( 1.313 -0.862 0.329) 1.604 3.317 ( 1.604 -1.122 -0.201) 1.968 3.423 ( 0.417 3.597 0.397) 3.643 3.433 ( 0.292 3.277 -0.423) 3.317 3.936 ( 1.338 1.077 0.687) 1.850 3.952 ( 0.850 0.753 -0.560) 1.266 4.018 ( 0.495 0.216 0.736) 0.913 4.038 ( 0.213 -0.238 -0.822) 0.882 ======================= Grid point 200 (34/42) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -3.461 5.995 1.929) 7.186 0.766 ( -2.840 4.919 -2.188) 6.087 1.032 ( -0.724 1.254 2.214) 2.645 1.070 ( -0.156 0.270 -0.739) 0.803 1.314 ( -2.644 4.579 1.015) 5.384 1.335 ( -2.334 4.042 -0.722) 4.723 1.461 ( 0.751 -1.301 0.054) 1.503 1.480 ( 0.771 -1.335 -1.390) 2.075 1.706 ( -0.233 0.404 0.512) 0.692 1.717 ( -0.207 0.359 -0.340) 0.536 1.936 ( 1.014 -1.756 0.203) 2.038 1.942 ( 1.069 -1.852 -0.244) 2.152 2.635 ( -2.119 3.671 1.060) 4.369 2.662 ( -2.054 3.557 -1.088) 4.249 3.242 ( 0.246 -0.426 0.385) 0.625 3.249 ( 0.351 -0.608 -0.141) 0.717 3.315 ( 1.016 -1.760 0.294) 2.054 3.324 ( 1.172 -2.029 -0.387) 2.375 3.446 ( -1.490 2.581 0.206) 2.988 3.452 ( -1.309 2.267 -0.283) 2.633 3.955 ( -0.128 0.221 0.357) 0.439 3.961 ( -0.085 0.147 -0.144) 0.223 4.024 ( 0.044 -0.076 0.480) 0.488 4.038 ( 0.173 -0.299 -0.663) 0.747 ======================= Grid point 210 (35/42) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 3.718 6.439 -0.234) 7.439 0.673 ( 2.901 5.024 -1.219) 5.928 0.757 ( 3.337 5.781 0.991) 6.748 0.786 ( 3.691 6.392 -0.922) 7.438 1.236 ( 3.155 5.465 1.649) 6.522 1.254 ( 3.051 5.284 0.007) 6.102 1.350 ( 2.599 4.502 -0.098) 5.199 1.360 ( 3.405 5.898 -0.854) 6.864 1.585 ( 1.842 3.190 1.182) 3.869 1.609 ( 1.898 3.288 -0.809) 3.882 2.155 ( -3.007 -5.208 0.313) 6.022 2.170 ( -3.512 -6.083 -0.922) 7.084 2.547 ( 2.860 4.954 0.750) 5.769 2.566 ( 2.819 4.883 -0.765) 5.690 2.999 ( 1.613 2.794 -0.013) 3.226 3.003 ( 2.309 3.999 -0.336) 4.630 3.194 ( 1.481 2.565 0.767) 3.059 3.211 ( 1.403 2.431 -0.566) 2.863 3.296 ( 2.302 3.987 0.479) 4.629 3.309 ( 2.323 4.024 -0.480) 4.672 3.805 ( 1.978 3.425 1.282) 4.158 3.842 ( 1.813 3.141 -1.823) 4.059 3.970 ( 0.682 1.180 2.737) 3.058 4.027 ( 0.128 0.222 -1.914) 1.931 ======================= Grid point 211 (36/42) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 1.462 6.012 -0.192) 6.190 0.784 ( 2.842 5.408 -1.508) 6.293 0.862 ( 1.903 6.127 1.858) 6.679 0.897 ( 2.129 6.308 -0.819) 6.708 1.333 ( 2.887 2.935 1.175) 4.281 1.341 ( 1.607 3.830 0.285) 4.163 1.416 ( 0.052 4.034 0.712) 4.097 1.456 ( 2.036 3.360 -2.267) 4.536 1.645 ( 2.146 1.629 1.216) 2.956 1.668 ( 1.829 1.627 -0.671) 2.539 2.046 ( -2.995 -5.528 0.051) 6.288 2.049 ( -3.117 -5.848 -0.227) 6.631 2.635 ( 0.867 5.861 0.793) 5.977 2.655 ( 1.106 5.661 -0.774) 5.820 3.064 ( 3.226 1.709 0.702) 3.717 3.086 ( 3.727 1.885 -1.031) 4.302 3.249 ( 1.947 1.721 0.568) 2.659 3.260 ( 1.641 1.398 -0.321) 2.179 3.377 ( 1.995 4.285 0.496) 4.753 3.390 ( 1.996 4.243 -0.497) 4.716 3.871 ( 2.031 2.571 1.126) 3.465 3.901 ( 1.749 2.223 -1.290) 3.109 3.994 ( 0.758 0.821 1.622) 1.969 4.030 ( 0.157 -0.066 -1.340) 1.351 ======================= Grid point 212 (37/42) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -1.710 6.365 0.548) 6.613 0.854 ( -0.961 5.419 -1.597) 5.731 0.961 ( 2.819 5.509 2.182) 6.561 1.003 ( 3.156 5.109 -1.122) 6.109 1.386 ( -0.277 3.333 0.645) 3.406 1.394 ( 1.206 1.900 0.343) 2.277 1.435 ( -1.584 2.567 1.343) 3.302 1.493 ( -0.079 0.337 -2.792) 2.814 1.690 ( 1.249 1.349 0.893) 2.044 1.706 ( 0.853 1.362 -0.450) 1.669 1.951 ( -1.692 -4.566 0.082) 4.870 1.953 ( -1.574 -4.679 -0.132) 4.938 2.695 ( -0.915 6.125 0.892) 6.257 2.717 ( -0.658 5.891 -0.862) 5.990 3.142 ( 3.933 0.937 0.916) 4.145 3.168 ( 3.941 0.762 -1.154) 4.177 3.286 ( 0.970 0.091 0.178) 0.990 3.288 ( 0.945 -0.110 0.020) 0.951 3.447 ( 1.157 3.798 0.420) 3.993 3.458 ( 1.033 3.600 -0.408) 3.767 3.924 ( 1.506 1.670 0.853) 2.405 3.945 ( 1.114 1.337 -0.759) 1.899 4.012 ( 0.554 0.416 0.744) 1.017 4.031 ( 0.184 -0.317 -0.785) 0.866 ======================= Grid point 213 (38/42) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -3.230 6.223 0.804) 7.057 0.873 ( -2.646 5.220 -1.522) 6.047 1.056 ( 1.448 4.512 1.813) 5.074 1.083 ( 0.403 3.071 -0.292) 3.111 1.400 ( -0.852 1.609 1.588) 2.416 1.421 ( 0.309 -0.127 0.738) 0.810 1.429 ( -1.532 4.319 -0.909) 4.672 1.468 ( -1.754 -1.124 -2.326) 3.123 1.716 ( 0.130 1.291 0.530) 1.402 1.726 ( -0.028 1.192 -0.311) 1.232 1.900 ( 0.263 -2.951 0.102) 2.965 1.903 ( 0.348 -3.131 -0.133) 3.153 2.726 ( -2.412 5.732 0.948) 6.291 2.750 ( -2.245 5.515 -0.921) 6.025 3.212 ( 2.940 0.338 0.690) 3.039 3.228 ( 1.961 -0.121 -0.586) 2.050 3.285 ( 0.336 -1.481 0.231) 1.536 3.292 ( 0.225 -1.386 -0.337) 1.444 3.490 ( -0.277 2.866 0.187) 2.885 3.494 ( -0.526 2.597 -0.169) 2.655 3.956 ( 0.584 0.941 0.448) 1.194 3.965 ( 0.088 0.565 -0.237) 0.619 4.021 ( 0.233 0.072 0.285) 0.375 4.031 ( 0.225 -0.463 -0.469) 0.696 ======================= Grid point 224 (39/42) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 2.485 4.304 -0.320) 4.980 0.887 ( 2.472 4.282 -1.418) 5.144 0.971 ( 2.806 4.861 2.294) 6.063 1.010 ( 2.959 5.125 -0.879) 5.983 1.376 ( 0.637 1.104 1.936) 2.318 1.402 ( 1.192 2.065 -0.184) 2.391 1.477 ( 1.109 1.920 0.022) 2.218 1.503 ( 0.678 1.174 -2.136) 2.530 1.684 ( 1.221 2.115 1.146) 2.698 1.705 ( 1.099 1.904 -0.608) 2.281 1.941 ( -2.613 -4.526 0.001) 5.226 1.942 ( -2.567 -4.447 -0.041) 5.135 2.742 ( 2.626 4.549 0.697) 5.298 2.759 ( 2.557 4.428 -0.591) 5.148 3.107 ( 1.502 2.602 0.752) 3.097 3.130 ( 1.500 2.597 -1.091) 3.191 3.278 ( 0.555 0.962 0.204) 1.129 3.280 ( 0.255 0.442 0.009) 0.511 3.457 ( 1.983 3.435 0.417) 3.989 3.467 ( 1.888 3.270 -0.410) 3.798 3.919 ( 1.221 2.115 0.922) 2.611 3.942 ( 0.996 1.726 -0.837) 2.161 4.009 ( 0.375 0.649 0.729) 1.046 4.028 ( -0.110 -0.190 -0.752) 0.783 ======================= Grid point 225 (40/42) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -0.443 3.674 -0.068) 3.701 0.943 ( -0.207 3.126 -1.110) 3.324 1.071 ( 2.588 5.342 2.235) 6.343 1.111 ( 1.930 5.520 -0.937) 5.922 1.372 ( 0.077 -2.557 2.154) 3.344 1.414 ( -0.392 -1.486 -1.019) 1.844 1.501 ( -0.824 2.706 -0.346) 2.850 1.510 ( -0.969 1.481 -1.240) 2.161 1.725 ( 0.872 2.085 0.727) 2.374 1.739 ( 0.513 1.859 -0.435) 1.977 1.873 ( -0.795 -3.112 0.049) 3.212 1.874 ( -0.840 -3.004 -0.066) 3.120 2.812 ( -0.308 5.163 0.702) 5.220 2.828 ( -0.003 4.764 -0.553) 4.796 3.166 ( 2.645 1.449 0.739) 3.106 3.187 ( 2.540 1.217 -0.971) 2.980 3.275 ( -0.459 -1.102 0.350) 1.244 3.283 ( -0.205 -0.732 -0.267) 0.805 3.512 ( 0.825 2.559 0.259) 2.702 3.518 ( 0.645 2.339 -0.221) 2.436 3.955 ( 0.835 1.365 0.610) 1.713 3.969 ( 0.448 0.989 -0.436) 1.171 4.018 ( 0.196 0.242 0.111) 0.330 4.023 ( 0.030 -0.440 -0.255) 0.509 ======================= Grid point 226 (41/42) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -1.899 3.289 0.051) 3.798 0.955 ( -1.528 2.646 -0.972) 3.206 1.140 ( -1.713 2.968 1.451) 3.721 1.155 ( -2.563 4.439 0.443) 5.145 1.358 ( 1.784 -3.091 1.087) 3.730 1.384 ( 1.727 -2.991 -1.128) 3.633 1.507 ( -1.579 2.734 -0.450) 3.189 1.509 ( -1.505 2.607 -0.640) 3.078 1.747 ( -0.921 1.596 0.390) 1.884 1.754 ( -0.842 1.458 -0.214) 1.697 1.850 ( 1.224 -2.119 0.052) 2.448 1.851 ( 1.067 -1.848 -0.078) 2.135 2.836 ( -2.686 4.653 0.741) 5.424 2.853 ( -2.406 4.167 -0.592) 4.848 3.214 ( 0.430 -0.746 0.464) 0.978 3.219 ( 0.151 -0.261 -0.035) 0.303 3.262 ( 0.506 -0.876 -0.261) 1.044 3.262 ( 0.635 -1.100 -0.313) 1.309 3.534 ( -0.813 1.408 0.041) 1.627 3.535 ( -0.851 1.474 0.016) 1.702 3.973 ( -0.356 0.616 0.166) 0.730 3.975 ( -0.262 0.454 0.043) 0.526 4.021 ( 0.283 -0.490 -0.054) 0.569 4.022 ( -0.002 0.003 -0.135) 0.135 ======================= Grid point 239 (42/42) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 0.623 1.079 -0.274) 1.276 0.980 ( 0.419 0.727 -0.651) 1.062 1.174 ( 2.583 4.474 2.501) 5.739 1.222 ( 2.847 4.932 -1.145) 5.809 1.306 ( -1.885 -3.264 1.908) 4.225 1.348 ( -2.491 -4.315 -1.623) 5.240 1.535 ( 0.433 0.751 -0.454) 0.979 1.536 ( 0.458 0.793 -0.445) 1.018 1.768 ( 1.076 1.863 0.361) 2.182 1.775 ( 0.785 1.359 -0.197) 1.582 1.823 ( -1.042 -1.805 0.244) 2.099 1.830 ( -0.832 -1.442 -0.266) 1.686 2.890 ( 1.266 2.193 0.400) 2.563 2.897 ( 1.029 1.782 -0.143) 2.062 3.198 ( 0.900 1.559 0.738) 1.946 3.217 ( 0.923 1.598 -0.792) 2.008 3.246 ( -0.806 -1.396 0.337) 1.647 3.258 ( -0.926 -1.605 -0.543) 1.931 3.548 ( 0.548 0.949 0.111) 1.101 3.550 ( 0.443 0.767 -0.042) 0.886 3.978 ( 0.449 0.778 0.243) 0.931 3.983 ( 0.179 0.311 -0.151) 0.390 4.014 ( -0.203 -0.352 0.250) 0.477 4.022 ( 0.035 0.060 -0.323) 0.330 =================== 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 3/12168 10.0 58.862 58.862 17.387 0.000 -0.000 -0.000 3/12168 20.0 15.682 15.682 4.670 0.000 -0.000 -0.000 3/12168 30.0 7.775 7.775 2.415 0.000 -0.000 -0.000 3/12168 40.0 4.982 4.982 1.598 0.000 -0.000 -0.000 3/12168 50.0 3.645 3.645 1.194 0.000 -0.000 -0.000 3/12168 60.0 2.877 2.877 0.955 0.000 -0.000 -0.000 3/12168 70.0 2.382 2.382 0.797 0.000 -0.000 -0.000 3/12168 80.0 2.036 2.036 0.685 0.000 -0.000 -0.000 3/12168 90.0 1.780 1.780 0.602 0.000 -0.000 -0.000 3/12168 100.0 1.583 1.583 0.537 0.000 -0.000 -0.000 3/12168 110.0 1.426 1.426 0.485 0.000 -0.000 -0.000 3/12168 120.0 1.298 1.298 0.442 0.000 -0.000 -0.000 3/12168 130.0 1.192 1.192 0.406 0.000 -0.000 -0.000 3/12168 140.0 1.102 1.102 0.376 0.000 -0.000 -0.000 3/12168 150.0 1.025 1.025 0.350 0.000 -0.000 -0.000 3/12168 160.0 0.958 0.958 0.328 0.000 -0.000 -0.000 3/12168 170.0 0.899 0.899 0.308 0.000 -0.000 -0.000 3/12168 180.0 0.848 0.848 0.290 0.000 -0.000 -0.000 3/12168 190.0 0.802 0.802 0.275 0.000 -0.000 -0.000 3/12168 200.0 0.760 0.760 0.261 0.000 -0.000 -0.000 3/12168 210.0 0.723 0.723 0.248 0.000 -0.000 -0.000 3/12168 220.0 0.690 0.690 0.236 0.000 -0.000 -0.000 3/12168 230.0 0.659 0.659 0.226 0.000 -0.000 -0.000 3/12168 240.0 0.631 0.631 0.216 0.000 -0.000 -0.000 3/12168 250.0 0.605 0.605 0.208 0.000 -0.000 -0.000 3/12168 260.0 0.582 0.582 0.200 0.000 -0.000 -0.000 3/12168 270.0 0.560 0.560 0.192 0.000 -0.000 -0.000 3/12168 280.0 0.540 0.540 0.185 0.000 -0.000 -0.000 3/12168 290.0 0.521 0.521 0.179 0.000 -0.000 -0.000 3/12168 300.0 0.503 0.503 0.173 0.000 -0.000 -0.000 3/12168 310.0 0.487 0.487 0.167 0.000 -0.000 -0.000 3/12168 320.0 0.471 0.471 0.162 0.000 -0.000 -0.000 3/12168 330.0 0.457 0.457 0.157 0.000 -0.000 -0.000 3/12168 340.0 0.443 0.443 0.152 0.000 -0.000 -0.000 3/12168 350.0 0.431 0.431 0.148 0.000 -0.000 -0.000 3/12168 360.0 0.419 0.419 0.144 0.000 -0.000 -0.000 3/12168 370.0 0.407 0.407 0.140 0.000 -0.000 -0.000 3/12168 380.0 0.396 0.396 0.136 0.000 -0.000 -0.000 3/12168 390.0 0.386 0.386 0.133 0.000 -0.000 -0.000 3/12168 400.0 0.376 0.376 0.129 0.000 -0.000 -0.000 3/12168 410.0 0.367 0.367 0.126 0.000 -0.000 -0.000 3/12168 420.0 0.358 0.358 0.123 0.000 -0.000 -0.000 3/12168 430.0 0.350 0.350 0.120 0.000 -0.000 -0.000 3/12168 440.0 0.342 0.342 0.118 0.000 -0.000 -0.000 3/12168 450.0 0.334 0.334 0.115 0.000 -0.000 -0.000 3/12168 460.0 0.327 0.327 0.112 0.000 -0.000 -0.000 3/12168 470.0 0.320 0.320 0.110 0.000 -0.000 -0.000 3/12168 480.0 0.313 0.313 0.108 0.000 -0.000 -0.000 3/12168 490.0 0.307 0.307 0.105 0.000 -0.000 -0.000 3/12168 500.0 0.301 0.301 0.103 0.000 -0.000 -0.000 3/12168 510.0 0.295 0.295 0.101 0.000 -0.000 -0.000 3/12168 520.0 0.289 0.289 0.099 0.000 -0.000 -0.000 3/12168 530.0 0.284 0.284 0.097 0.000 -0.000 -0.000 3/12168 540.0 0.278 0.278 0.096 0.000 -0.000 -0.000 3/12168 550.0 0.273 0.273 0.094 0.000 -0.000 -0.000 3/12168 560.0 0.268 0.268 0.092 0.000 -0.000 -0.000 3/12168 570.0 0.264 0.264 0.091 0.000 -0.000 -0.000 3/12168 580.0 0.259 0.259 0.089 0.000 -0.000 -0.000 3/12168 590.0 0.255 0.255 0.088 0.000 -0.000 -0.000 3/12168 600.0 0.250 0.250 0.086 0.000 -0.000 -0.000 3/12168 610.0 0.246 0.246 0.085 0.000 -0.000 -0.000 3/12168 620.0 0.242 0.242 0.083 0.000 -0.000 -0.000 3/12168 630.0 0.238 0.238 0.082 0.000 -0.000 -0.000 3/12168 640.0 0.235 0.235 0.081 0.000 -0.000 -0.000 3/12168 650.0 0.231 0.231 0.079 0.000 -0.000 -0.000 3/12168 660.0 0.228 0.228 0.078 0.000 -0.000 -0.000 3/12168 670.0 0.224 0.224 0.077 0.000 -0.000 -0.000 3/12168 680.0 0.221 0.221 0.076 0.000 -0.000 -0.000 3/12168 690.0 0.218 0.218 0.075 0.000 -0.000 -0.000 3/12168 700.0 0.215 0.215 0.074 0.000 -0.000 -0.000 3/12168 710.0 0.212 0.212 0.073 0.000 -0.000 -0.000 3/12168 720.0 0.209 0.209 0.072 0.000 -0.000 -0.000 3/12168 730.0 0.206 0.206 0.071 0.000 -0.000 -0.000 3/12168 740.0 0.203 0.203 0.070 0.000 -0.000 -0.000 3/12168 750.0 0.200 0.200 0.069 0.000 -0.000 -0.000 3/12168 760.0 0.198 0.198 0.068 0.000 -0.000 -0.000 3/12168 770.0 0.195 0.195 0.067 0.000 -0.000 -0.000 3/12168 780.0 0.193 0.193 0.066 0.000 -0.000 -0.000 3/12168 790.0 0.190 0.190 0.065 0.000 -0.000 -0.000 3/12168 800.0 0.188 0.188 0.065 0.000 -0.000 -0.000 3/12168 810.0 0.185 0.185 0.064 0.000 -0.000 -0.000 3/12168 820.0 0.183 0.183 0.063 0.000 -0.000 -0.000 3/12168 830.0 0.181 0.181 0.062 0.000 -0.000 -0.000 3/12168 840.0 0.179 0.179 0.061 0.000 -0.000 -0.000 3/12168 850.0 0.177 0.177 0.061 0.000 -0.000 -0.000 3/12168 860.0 0.175 0.175 0.060 0.000 -0.000 -0.000 3/12168 870.0 0.173 0.173 0.059 0.000 -0.000 -0.000 3/12168 880.0 0.171 0.171 0.059 0.000 -0.000 -0.000 3/12168 890.0 0.169 0.169 0.058 0.000 -0.000 -0.000 3/12168 900.0 0.167 0.167 0.057 0.000 -0.000 -0.000 3/12168 910.0 0.165 0.165 0.057 0.000 -0.000 -0.000 3/12168 920.0 0.163 0.163 0.056 0.000 -0.000 -0.000 3/12168 930.0 0.161 0.161 0.056 0.000 -0.000 -0.000 3/12168 940.0 0.160 0.160 0.055 0.000 -0.000 -0.000 3/12168 950.0 0.158 0.158 0.054 0.000 -0.000 -0.000 3/12168 960.0 0.156 0.156 0.054 0.000 -0.000 -0.000 3/12168 970.0 0.155 0.155 0.053 0.000 -0.000 -0.000 3/12168 980.0 0.153 0.153 0.053 0.000 -0.000 -0.000 3/12168 990.0 0.152 0.152 0.052 0.000 -0.000 -0.000 3/12168 1000.0 0.150 0.150 0.052 0.000 -0.000 -0.000 3/12168 Thermal conductivity related properties were written into "kappa-m13133.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:54:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|