----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:44:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.224793795000000 2.224793795000000 7.457783510000000 b 2.224793795000000 -2.224793795000000 7.457783510000000 c 2.224793795000000 2.224793795000000 -7.457783510000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *2 P 0.63597945411728 0.63597945411728 0.00000000000000 30.974 3 P 0.36402054588272 0.36402054588272 0.00000000000000 30.974 *4 Ca 0.82675217610476 0.82675217610476 0.00000000000000 40.078 5 Ca 0.17324782389524 0.17324782389524 0.00000000000000 40.078 *6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 7 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.449587590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.449587590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.915567019999999 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 *3 P 0.50000000000000 0.50000000000000 0.13597945411728 30.974 > 2 4 P 0.00000000000000 0.00000000000000 0.36402054588272 30.974 > 3 5 P 0.00000000000000 0.00000000000000 0.63597945411728 30.974 > 2 6 P 0.50000000000000 0.50000000000000 0.86402054588272 30.974 > 3 *7 Ca 0.50000000000000 0.50000000000000 0.32675217610476 40.078 > 4 8 Ca 0.00000000000000 0.00000000000000 0.17324782389524 40.078 > 5 *9 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 6 10 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 7 11 Ca 0.00000000000000 0.00000000000000 0.82675217610476 40.078 > 4 12 Ca 0.50000000000000 0.50000000000000 0.67324782389524 40.078 > 5 13 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 6 14 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.348762770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.348762770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.915567019999999 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 *19 P 0.16666666666667 0.16666666666667 0.13597945411728 30.974 > 2 20 P 0.50000000000000 0.16666666666667 0.13597945411728 30.974 > 2 21 P 0.83333333333333 0.16666666666667 0.13597945411728 30.974 > 2 22 P 0.16666666666667 0.50000000000000 0.13597945411728 30.974 > 2 23 P 0.50000000000000 0.50000000000000 0.13597945411728 30.974 > 2 24 P 0.83333333333333 0.50000000000000 0.13597945411728 30.974 > 2 25 P 0.16666666666667 0.83333333333333 0.13597945411728 30.974 > 2 26 P 0.50000000000000 0.83333333333333 0.13597945411728 30.974 > 2 27 P 0.83333333333333 0.83333333333333 0.13597945411728 30.974 > 2 28 P 0.00000000000000 0.00000000000000 0.36402054588272 30.974 > 3 29 P 0.33333333333333 0.00000000000000 0.36402054588272 30.974 > 3 30 P 0.66666666666667 0.00000000000000 0.36402054588272 30.974 > 3 31 P 0.00000000000000 0.33333333333333 0.36402054588272 30.974 > 3 32 P 0.33333333333333 0.33333333333333 0.36402054588272 30.974 > 3 33 P 0.66666666666667 0.33333333333333 0.36402054588272 30.974 > 3 34 P 0.00000000000000 0.66666666666667 0.36402054588272 30.974 > 3 35 P 0.33333333333333 0.66666666666667 0.36402054588272 30.974 > 3 36 P 0.66666666666667 0.66666666666667 0.36402054588272 30.974 > 3 37 P 0.00000000000000 0.00000000000000 0.63597945411728 30.974 > 2 38 P 0.33333333333333 0.00000000000000 0.63597945411728 30.974 > 2 39 P 0.66666666666667 0.00000000000000 0.63597945411728 30.974 > 2 40 P 0.00000000000000 0.33333333333333 0.63597945411728 30.974 > 2 41 P 0.33333333333333 0.33333333333333 0.63597945411728 30.974 > 2 42 P 0.66666666666667 0.33333333333333 0.63597945411728 30.974 > 2 43 P 0.00000000000000 0.66666666666667 0.63597945411728 30.974 > 2 44 P 0.33333333333333 0.66666666666667 0.63597945411728 30.974 > 2 45 P 0.66666666666667 0.66666666666667 0.63597945411728 30.974 > 2 46 P 0.16666666666667 0.16666666666667 0.86402054588272 30.974 > 3 47 P 0.50000000000000 0.16666666666667 0.86402054588272 30.974 > 3 48 P 0.83333333333333 0.16666666666667 0.86402054588272 30.974 > 3 49 P 0.16666666666667 0.50000000000000 0.86402054588272 30.974 > 3 50 P 0.50000000000000 0.50000000000000 0.86402054588272 30.974 > 3 51 P 0.83333333333333 0.50000000000000 0.86402054588272 30.974 > 3 52 P 0.16666666666667 0.83333333333333 0.86402054588272 30.974 > 3 53 P 0.50000000000000 0.83333333333333 0.86402054588272 30.974 > 3 54 P 0.83333333333333 0.83333333333333 0.86402054588272 30.974 > 3 *55 Ca 0.16666666666667 0.16666666666667 0.32675217610476 40.078 > 4 56 Ca 0.50000000000000 0.16666666666667 0.32675217610476 40.078 > 4 57 Ca 0.83333333333333 0.16666666666667 0.32675217610476 40.078 > 4 58 Ca 0.16666666666667 0.50000000000000 0.32675217610476 40.078 > 4 59 Ca 0.50000000000000 0.50000000000000 0.32675217610476 40.078 > 4 60 Ca 0.83333333333333 0.50000000000000 0.32675217610476 40.078 > 4 61 Ca 0.16666666666667 0.83333333333333 0.32675217610476 40.078 > 4 62 Ca 0.50000000000000 0.83333333333333 0.32675217610476 40.078 > 4 63 Ca 0.83333333333333 0.83333333333333 0.32675217610476 40.078 > 4 64 Ca 0.00000000000000 0.00000000000000 0.17324782389524 40.078 > 5 65 Ca 0.33333333333333 0.00000000000000 0.17324782389524 40.078 > 5 66 Ca 0.66666666666667 0.00000000000000 0.17324782389524 40.078 > 5 67 Ca 0.00000000000000 0.33333333333333 0.17324782389524 40.078 > 5 68 Ca 0.33333333333333 0.33333333333333 0.17324782389524 40.078 > 5 69 Ca 0.66666666666667 0.33333333333333 0.17324782389524 40.078 > 5 70 Ca 0.00000000000000 0.66666666666667 0.17324782389524 40.078 > 5 71 Ca 0.33333333333333 0.66666666666667 0.17324782389524 40.078 > 5 72 Ca 0.66666666666667 0.66666666666667 0.17324782389524 40.078 > 5 *73 Ca 0.00000000000000 0.16666666666667 0.00000000000000 40.078 > 6 74 Ca 0.33333333333333 0.16666666666667 0.00000000000000 40.078 > 6 75 Ca 0.66666666666667 0.16666666666667 0.00000000000000 40.078 > 6 76 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 6 77 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 6 78 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 6 79 Ca 0.00000000000000 0.83333333333333 0.00000000000000 40.078 > 6 80 Ca 0.33333333333333 0.83333333333333 0.00000000000000 40.078 > 6 81 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 6 82 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 7 83 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 7 84 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 7 85 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 7 86 Ca 0.50000000000000 0.33333333333333 0.00000000000000 40.078 > 7 87 Ca 0.83333333333333 0.33333333333333 0.00000000000000 40.078 > 7 88 Ca 0.16666666666667 0.66666666666667 0.00000000000000 40.078 > 7 89 Ca 0.50000000000000 0.66666666666667 0.00000000000000 40.078 > 7 90 Ca 0.83333333333333 0.66666666666667 0.00000000000000 40.078 > 7 91 Ca 0.00000000000000 0.00000000000000 0.82675217610476 40.078 > 4 92 Ca 0.33333333333333 0.00000000000000 0.82675217610476 40.078 > 4 93 Ca 0.66666666666667 0.00000000000000 0.82675217610476 40.078 > 4 94 Ca 0.00000000000000 0.33333333333333 0.82675217610476 40.078 > 4 95 Ca 0.33333333333333 0.33333333333333 0.82675217610476 40.078 > 4 96 Ca 0.66666666666667 0.33333333333333 0.82675217610476 40.078 > 4 97 Ca 0.00000000000000 0.66666666666667 0.82675217610476 40.078 > 4 98 Ca 0.33333333333333 0.66666666666667 0.82675217610476 40.078 > 4 99 Ca 0.66666666666667 0.66666666666667 0.82675217610476 40.078 > 4 100 Ca 0.16666666666667 0.16666666666667 0.67324782389524 40.078 > 5 101 Ca 0.50000000000000 0.16666666666667 0.67324782389524 40.078 > 5 102 Ca 0.83333333333333 0.16666666666667 0.67324782389524 40.078 > 5 103 Ca 0.16666666666667 0.50000000000000 0.67324782389524 40.078 > 5 104 Ca 0.50000000000000 0.50000000000000 0.67324782389524 40.078 > 5 105 Ca 0.83333333333333 0.50000000000000 0.67324782389524 40.078 > 5 106 Ca 0.16666666666667 0.83333333333333 0.67324782389524 40.078 > 5 107 Ca 0.50000000000000 0.83333333333333 0.67324782389524 40.078 > 5 108 Ca 0.83333333333333 0.83333333333333 0.67324782389524 40.078 > 5 109 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 6 110 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 6 111 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 6 112 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 6 113 Ca 0.50000000000000 0.33333333333333 0.50000000000000 40.078 > 6 114 Ca 0.83333333333333 0.33333333333333 0.50000000000000 40.078 > 6 115 Ca 0.16666666666667 0.66666666666667 0.50000000000000 40.078 > 6 116 Ca 0.50000000000000 0.66666666666667 0.50000000000000 40.078 > 6 117 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 6 118 Ca 0.00000000000000 0.16666666666667 0.50000000000000 40.078 > 7 119 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 7 120 Ca 0.66666666666667 0.16666666666667 0.50000000000000 40.078 > 7 121 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 7 122 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 7 123 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 7 124 Ca 0.00000000000000 0.83333333333333 0.50000000000000 40.078 > 7 125 Ca 0.33333333333333 0.83333333333333 0.50000000000000 40.078 > 7 126 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.6678420 0.0000000 0.0000000 0.0000000 8.6678420 0.0000000 0.0000000 0.0000000 7.0490916 -------------------------- Born effective charges -------------------------- 1 O -3.2633081 0.0000000 0.0000000 0.0000000 -3.2633081 0.0000000 0.0000000 0.0000000 -2.6711831 2 P -3.3645623 0.0000000 0.0000000 0.0000000 -3.3645623 0.0000000 0.0000000 0.0000000 -3.0929010 3 P -3.3645623 0.0000000 0.0000000 0.0000000 -3.3645623 0.0000000 0.0000000 0.0000000 -3.0929010 4 Ca 2.5092255 0.0000000 0.0000000 0.0000000 2.5092255 0.0000000 0.0000000 0.0000000 2.2842576 5 Ca 2.5092255 0.0000000 0.0000000 0.0000000 2.5092255 0.0000000 0.0000000 0.0000000 2.2842576 6 Ca 2.8378225 0.0000000 0.0000000 0.0000000 2.1361594 0.0000000 0.0000000 0.0000000 2.1442349 7 Ca 2.1361594 0.0000000 0.0000000 0.0000000 2.8378225 0.0000000 0.0000000 0.0000000 2.1442349 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.288 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.365 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), 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 2026-01-07 20:44:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:44:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.224793795000000 2.224793795000000 7.457783510000000 b 2.224793795000000 -2.224793795000000 7.457783510000000 c 2.224793795000000 2.224793795000000 -7.457783510000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 P 0.63597945411728 0.63597945411728 0.00000000000000 30.974 3 P 0.36402054588272 0.36402054588272 0.00000000000000 30.974 4 Ca 0.82675217610476 0.82675217610476 0.00000000000000 40.078 5 Ca 0.17324782389524 0.17324782389524 0.00000000000000 40.078 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 7 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.348762770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.348762770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.915567019999999 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 P 0.16666666666667 0.16666666666667 0.13597945411728 30.974 > 19 20 P 0.50000000000000 0.16666666666667 0.13597945411728 30.974 > 19 21 P 0.83333333333333 0.16666666666667 0.13597945411728 30.974 > 19 22 P 0.16666666666667 0.50000000000000 0.13597945411728 30.974 > 19 23 P 0.50000000000000 0.50000000000000 0.13597945411728 30.974 > 19 24 P 0.83333333333333 0.50000000000000 0.13597945411728 30.974 > 19 25 P 0.16666666666667 0.83333333333333 0.13597945411728 30.974 > 19 26 P 0.50000000000000 0.83333333333333 0.13597945411728 30.974 > 19 27 P 0.83333333333333 0.83333333333333 0.13597945411728 30.974 > 19 28 P 0.00000000000000 0.00000000000000 0.36402054588272 30.974 > 28 29 P 0.33333333333333 0.00000000000000 0.36402054588272 30.974 > 28 30 P 0.66666666666667 0.00000000000000 0.36402054588272 30.974 > 28 31 P 0.00000000000000 0.33333333333333 0.36402054588272 30.974 > 28 32 P 0.33333333333333 0.33333333333333 0.36402054588272 30.974 > 28 33 P 0.66666666666667 0.33333333333333 0.36402054588272 30.974 > 28 34 P 0.00000000000000 0.66666666666667 0.36402054588272 30.974 > 28 35 P 0.33333333333333 0.66666666666667 0.36402054588272 30.974 > 28 36 P 0.66666666666667 0.66666666666667 0.36402054588272 30.974 > 28 37 P 0.00000000000000 0.00000000000000 0.63597945411728 30.974 > 19 38 P 0.33333333333333 0.00000000000000 0.63597945411728 30.974 > 19 39 P 0.66666666666667 0.00000000000000 0.63597945411728 30.974 > 19 40 P 0.00000000000000 0.33333333333333 0.63597945411728 30.974 > 19 41 P 0.33333333333333 0.33333333333333 0.63597945411728 30.974 > 19 42 P 0.66666666666667 0.33333333333333 0.63597945411728 30.974 > 19 43 P 0.00000000000000 0.66666666666667 0.63597945411728 30.974 > 19 44 P 0.33333333333333 0.66666666666667 0.63597945411728 30.974 > 19 45 P 0.66666666666667 0.66666666666667 0.63597945411728 30.974 > 19 46 P 0.16666666666667 0.16666666666667 0.86402054588272 30.974 > 28 47 P 0.50000000000000 0.16666666666667 0.86402054588272 30.974 > 28 48 P 0.83333333333333 0.16666666666667 0.86402054588272 30.974 > 28 49 P 0.16666666666667 0.50000000000000 0.86402054588272 30.974 > 28 50 P 0.50000000000000 0.50000000000000 0.86402054588272 30.974 > 28 51 P 0.83333333333333 0.50000000000000 0.86402054588272 30.974 > 28 52 P 0.16666666666667 0.83333333333333 0.86402054588272 30.974 > 28 53 P 0.50000000000000 0.83333333333333 0.86402054588272 30.974 > 28 54 P 0.83333333333333 0.83333333333333 0.86402054588272 30.974 > 28 55 Ca 0.16666666666667 0.16666666666667 0.32675217610476 40.078 > 55 56 Ca 0.50000000000000 0.16666666666667 0.32675217610476 40.078 > 55 57 Ca 0.83333333333333 0.16666666666667 0.32675217610476 40.078 > 55 58 Ca 0.16666666666667 0.50000000000000 0.32675217610476 40.078 > 55 59 Ca 0.50000000000000 0.50000000000000 0.32675217610476 40.078 > 55 60 Ca 0.83333333333333 0.50000000000000 0.32675217610476 40.078 > 55 61 Ca 0.16666666666667 0.83333333333333 0.32675217610476 40.078 > 55 62 Ca 0.50000000000000 0.83333333333333 0.32675217610476 40.078 > 55 63 Ca 0.83333333333333 0.83333333333333 0.32675217610476 40.078 > 55 64 Ca 0.00000000000000 0.00000000000000 0.17324782389524 40.078 > 64 65 Ca 0.33333333333333 0.00000000000000 0.17324782389524 40.078 > 64 66 Ca 0.66666666666667 0.00000000000000 0.17324782389524 40.078 > 64 67 Ca 0.00000000000000 0.33333333333333 0.17324782389524 40.078 > 64 68 Ca 0.33333333333333 0.33333333333333 0.17324782389524 40.078 > 64 69 Ca 0.66666666666667 0.33333333333333 0.17324782389524 40.078 > 64 70 Ca 0.00000000000000 0.66666666666667 0.17324782389524 40.078 > 64 71 Ca 0.33333333333333 0.66666666666667 0.17324782389524 40.078 > 64 72 Ca 0.66666666666667 0.66666666666667 0.17324782389524 40.078 > 64 73 Ca 0.00000000000000 0.16666666666667 0.00000000000000 40.078 > 73 74 Ca 0.33333333333333 0.16666666666667 0.00000000000000 40.078 > 73 75 Ca 0.66666666666667 0.16666666666667 0.00000000000000 40.078 > 73 76 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 73 77 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 73 78 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 73 79 Ca 0.00000000000000 0.83333333333333 0.00000000000000 40.078 > 73 80 Ca 0.33333333333333 0.83333333333333 0.00000000000000 40.078 > 73 81 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 73 82 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 82 83 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 82 84 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 82 85 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 82 86 Ca 0.50000000000000 0.33333333333333 0.00000000000000 40.078 > 82 87 Ca 0.83333333333333 0.33333333333333 0.00000000000000 40.078 > 82 88 Ca 0.16666666666667 0.66666666666667 0.00000000000000 40.078 > 82 89 Ca 0.50000000000000 0.66666666666667 0.00000000000000 40.078 > 82 90 Ca 0.83333333333333 0.66666666666667 0.00000000000000 40.078 > 82 91 Ca 0.00000000000000 0.00000000000000 0.82675217610476 40.078 > 55 92 Ca 0.33333333333333 0.00000000000000 0.82675217610476 40.078 > 55 93 Ca 0.66666666666667 0.00000000000000 0.82675217610476 40.078 > 55 94 Ca 0.00000000000000 0.33333333333333 0.82675217610476 40.078 > 55 95 Ca 0.33333333333333 0.33333333333333 0.82675217610476 40.078 > 55 96 Ca 0.66666666666667 0.33333333333333 0.82675217610476 40.078 > 55 97 Ca 0.00000000000000 0.66666666666667 0.82675217610476 40.078 > 55 98 Ca 0.33333333333333 0.66666666666667 0.82675217610476 40.078 > 55 99 Ca 0.66666666666667 0.66666666666667 0.82675217610476 40.078 > 55 100 Ca 0.16666666666667 0.16666666666667 0.67324782389524 40.078 > 64 101 Ca 0.50000000000000 0.16666666666667 0.67324782389524 40.078 > 64 102 Ca 0.83333333333333 0.16666666666667 0.67324782389524 40.078 > 64 103 Ca 0.16666666666667 0.50000000000000 0.67324782389524 40.078 > 64 104 Ca 0.50000000000000 0.50000000000000 0.67324782389524 40.078 > 64 105 Ca 0.83333333333333 0.50000000000000 0.67324782389524 40.078 > 64 106 Ca 0.16666666666667 0.83333333333333 0.67324782389524 40.078 > 64 107 Ca 0.50000000000000 0.83333333333333 0.67324782389524 40.078 > 64 108 Ca 0.83333333333333 0.83333333333333 0.67324782389524 40.078 > 64 109 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 73 110 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 73 111 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 73 112 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 73 113 Ca 0.50000000000000 0.33333333333333 0.50000000000000 40.078 > 73 114 Ca 0.83333333333333 0.33333333333333 0.50000000000000 40.078 > 73 115 Ca 0.16666666666667 0.66666666666667 0.50000000000000 40.078 > 73 116 Ca 0.50000000000000 0.66666666666667 0.50000000000000 40.078 > 73 117 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 73 118 Ca 0.00000000000000 0.16666666666667 0.50000000000000 40.078 > 82 119 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 82 120 Ca 0.66666666666667 0.16666666666667 0.50000000000000 40.078 > 82 121 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 82 122 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 82 123 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 82 124 Ca 0.00000000000000 0.83333333333333 0.50000000000000 40.078 > 82 125 Ca 0.33333333333333 0.83333333333333 0.50000000000000 40.078 > 82 126 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.6678420 0.0000000 0.0000000 0.0000000 8.6678420 0.0000000 0.0000000 0.0000000 7.0490916 -------------------------- Born effective charges -------------------------- 1 O -3.2633081 0.0000000 0.0000000 0.0000000 -3.2633081 0.0000000 0.0000000 0.0000000 -2.6711831 2 P -3.3645623 0.0000000 0.0000000 0.0000000 -3.3645623 0.0000000 0.0000000 0.0000000 -3.0929010 3 P -3.3645623 0.0000000 0.0000000 0.0000000 -3.3645623 0.0000000 0.0000000 0.0000000 -3.0929010 4 Ca 2.5092255 0.0000000 0.0000000 0.0000000 2.5092255 0.0000000 0.0000000 0.0000000 2.2842576 5 Ca 2.5092255 0.0000000 0.0000000 0.0000000 2.5092255 0.0000000 0.0000000 0.0000000 2.2842576 6 Ca 2.8378225 0.0000000 0.0000000 0.0000000 2.1361594 0.0000000 0.0000000 0.0000000 2.1442349 7 Ca 2.1361594 0.0000000 0.0000000 0.0000000 2.8378225 0.0000000 0.0000000 0.0000000 2.1442349 ---------------------------------------------------------------------------- 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[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-07 20:45:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:45:04]------------------------- 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): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.224793795000000 2.224793795000000 7.457783510000000 b 2.224793795000000 -2.224793795000000 7.457783510000000 c 2.224793795000000 2.224793795000000 -7.457783510000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 P 0.63597945411728 0.63597945411728 0.00000000000000 30.974 3 P 0.36402054588272 0.36402054588272 0.00000000000000 30.974 4 Ca 0.82675217610476 0.82675217610476 0.00000000000000 40.078 5 Ca 0.17324782389524 0.17324782389524 0.00000000000000 40.078 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 7 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.348762770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.348762770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.915567019999999 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 P 0.16666666666667 0.16666666666667 0.13597945411728 30.974 > 19 20 P 0.50000000000000 0.16666666666667 0.13597945411728 30.974 > 19 21 P 0.83333333333333 0.16666666666667 0.13597945411728 30.974 > 19 22 P 0.16666666666667 0.50000000000000 0.13597945411728 30.974 > 19 23 P 0.50000000000000 0.50000000000000 0.13597945411728 30.974 > 19 24 P 0.83333333333333 0.50000000000000 0.13597945411728 30.974 > 19 25 P 0.16666666666667 0.83333333333333 0.13597945411728 30.974 > 19 26 P 0.50000000000000 0.83333333333333 0.13597945411728 30.974 > 19 27 P 0.83333333333333 0.83333333333333 0.13597945411728 30.974 > 19 28 P 0.00000000000000 0.00000000000000 0.36402054588272 30.974 > 28 29 P 0.33333333333333 0.00000000000000 0.36402054588272 30.974 > 28 30 P 0.66666666666667 0.00000000000000 0.36402054588272 30.974 > 28 31 P 0.00000000000000 0.33333333333333 0.36402054588272 30.974 > 28 32 P 0.33333333333333 0.33333333333333 0.36402054588272 30.974 > 28 33 P 0.66666666666667 0.33333333333333 0.36402054588272 30.974 > 28 34 P 0.00000000000000 0.66666666666667 0.36402054588272 30.974 > 28 35 P 0.33333333333333 0.66666666666667 0.36402054588272 30.974 > 28 36 P 0.66666666666667 0.66666666666667 0.36402054588272 30.974 > 28 37 P 0.00000000000000 0.00000000000000 0.63597945411728 30.974 > 19 38 P 0.33333333333333 0.00000000000000 0.63597945411728 30.974 > 19 39 P 0.66666666666667 0.00000000000000 0.63597945411728 30.974 > 19 40 P 0.00000000000000 0.33333333333333 0.63597945411728 30.974 > 19 41 P 0.33333333333333 0.33333333333333 0.63597945411728 30.974 > 19 42 P 0.66666666666667 0.33333333333333 0.63597945411728 30.974 > 19 43 P 0.00000000000000 0.66666666666667 0.63597945411728 30.974 > 19 44 P 0.33333333333333 0.66666666666667 0.63597945411728 30.974 > 19 45 P 0.66666666666667 0.66666666666667 0.63597945411728 30.974 > 19 46 P 0.16666666666667 0.16666666666667 0.86402054588272 30.974 > 28 47 P 0.50000000000000 0.16666666666667 0.86402054588272 30.974 > 28 48 P 0.83333333333333 0.16666666666667 0.86402054588272 30.974 > 28 49 P 0.16666666666667 0.50000000000000 0.86402054588272 30.974 > 28 50 P 0.50000000000000 0.50000000000000 0.86402054588272 30.974 > 28 51 P 0.83333333333333 0.50000000000000 0.86402054588272 30.974 > 28 52 P 0.16666666666667 0.83333333333333 0.86402054588272 30.974 > 28 53 P 0.50000000000000 0.83333333333333 0.86402054588272 30.974 > 28 54 P 0.83333333333333 0.83333333333333 0.86402054588272 30.974 > 28 55 Ca 0.16666666666667 0.16666666666667 0.32675217610476 40.078 > 55 56 Ca 0.50000000000000 0.16666666666667 0.32675217610476 40.078 > 55 57 Ca 0.83333333333333 0.16666666666667 0.32675217610476 40.078 > 55 58 Ca 0.16666666666667 0.50000000000000 0.32675217610476 40.078 > 55 59 Ca 0.50000000000000 0.50000000000000 0.32675217610476 40.078 > 55 60 Ca 0.83333333333333 0.50000000000000 0.32675217610476 40.078 > 55 61 Ca 0.16666666666667 0.83333333333333 0.32675217610476 40.078 > 55 62 Ca 0.50000000000000 0.83333333333333 0.32675217610476 40.078 > 55 63 Ca 0.83333333333333 0.83333333333333 0.32675217610476 40.078 > 55 64 Ca 0.00000000000000 0.00000000000000 0.17324782389524 40.078 > 64 65 Ca 0.33333333333333 0.00000000000000 0.17324782389524 40.078 > 64 66 Ca 0.66666666666667 0.00000000000000 0.17324782389524 40.078 > 64 67 Ca 0.00000000000000 0.33333333333333 0.17324782389524 40.078 > 64 68 Ca 0.33333333333333 0.33333333333333 0.17324782389524 40.078 > 64 69 Ca 0.66666666666667 0.33333333333333 0.17324782389524 40.078 > 64 70 Ca 0.00000000000000 0.66666666666667 0.17324782389524 40.078 > 64 71 Ca 0.33333333333333 0.66666666666667 0.17324782389524 40.078 > 64 72 Ca 0.66666666666667 0.66666666666667 0.17324782389524 40.078 > 64 73 Ca 0.00000000000000 0.16666666666667 0.00000000000000 40.078 > 73 74 Ca 0.33333333333333 0.16666666666667 0.00000000000000 40.078 > 73 75 Ca 0.66666666666667 0.16666666666667 0.00000000000000 40.078 > 73 76 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 73 77 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 73 78 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 73 79 Ca 0.00000000000000 0.83333333333333 0.00000000000000 40.078 > 73 80 Ca 0.33333333333333 0.83333333333333 0.00000000000000 40.078 > 73 81 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 73 82 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 82 83 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 82 84 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 82 85 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 82 86 Ca 0.50000000000000 0.33333333333333 0.00000000000000 40.078 > 82 87 Ca 0.83333333333333 0.33333333333333 0.00000000000000 40.078 > 82 88 Ca 0.16666666666667 0.66666666666667 0.00000000000000 40.078 > 82 89 Ca 0.50000000000000 0.66666666666667 0.00000000000000 40.078 > 82 90 Ca 0.83333333333333 0.66666666666667 0.00000000000000 40.078 > 82 91 Ca 0.00000000000000 0.00000000000000 0.82675217610476 40.078 > 55 92 Ca 0.33333333333333 0.00000000000000 0.82675217610476 40.078 > 55 93 Ca 0.66666666666667 0.00000000000000 0.82675217610476 40.078 > 55 94 Ca 0.00000000000000 0.33333333333333 0.82675217610476 40.078 > 55 95 Ca 0.33333333333333 0.33333333333333 0.82675217610476 40.078 > 55 96 Ca 0.66666666666667 0.33333333333333 0.82675217610476 40.078 > 55 97 Ca 0.00000000000000 0.66666666666667 0.82675217610476 40.078 > 55 98 Ca 0.33333333333333 0.66666666666667 0.82675217610476 40.078 > 55 99 Ca 0.66666666666667 0.66666666666667 0.82675217610476 40.078 > 55 100 Ca 0.16666666666667 0.16666666666667 0.67324782389524 40.078 > 64 101 Ca 0.50000000000000 0.16666666666667 0.67324782389524 40.078 > 64 102 Ca 0.83333333333333 0.16666666666667 0.67324782389524 40.078 > 64 103 Ca 0.16666666666667 0.50000000000000 0.67324782389524 40.078 > 64 104 Ca 0.50000000000000 0.50000000000000 0.67324782389524 40.078 > 64 105 Ca 0.83333333333333 0.50000000000000 0.67324782389524 40.078 > 64 106 Ca 0.16666666666667 0.83333333333333 0.67324782389524 40.078 > 64 107 Ca 0.50000000000000 0.83333333333333 0.67324782389524 40.078 > 64 108 Ca 0.83333333333333 0.83333333333333 0.67324782389524 40.078 > 64 109 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 73 110 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 73 111 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 73 112 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 73 113 Ca 0.50000000000000 0.33333333333333 0.50000000000000 40.078 > 73 114 Ca 0.83333333333333 0.33333333333333 0.50000000000000 40.078 > 73 115 Ca 0.16666666666667 0.66666666666667 0.50000000000000 40.078 > 73 116 Ca 0.50000000000000 0.66666666666667 0.50000000000000 40.078 > 73 117 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 73 118 Ca 0.00000000000000 0.16666666666667 0.50000000000000 40.078 > 82 119 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 82 120 Ca 0.66666666666667 0.16666666666667 0.50000000000000 40.078 > 82 121 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 82 122 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 82 123 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 82 124 Ca 0.00000000000000 0.83333333333333 0.50000000000000 40.078 > 82 125 Ca 0.33333333333333 0.83333333333333 0.50000000000000 40.078 > 82 126 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.6678420 0.0000000 0.0000000 0.0000000 8.6678420 0.0000000 0.0000000 0.0000000 7.0490916 -------------------------- Born effective charges -------------------------- 1 O -3.2633081 0.0000000 0.0000000 0.0000000 -3.2633081 0.0000000 0.0000000 0.0000000 -2.6711831 2 P -3.3645623 0.0000000 0.0000000 0.0000000 -3.3645623 0.0000000 0.0000000 0.0000000 -3.0929010 3 P -3.3645623 0.0000000 0.0000000 0.0000000 -3.3645623 0.0000000 0.0000000 0.0000000 -3.0929010 4 Ca 2.5092255 0.0000000 0.0000000 0.0000000 2.5092255 0.0000000 0.0000000 0.0000000 2.2842576 5 Ca 2.5092255 0.0000000 0.0000000 0.0000000 2.5092255 0.0000000 0.0000000 0.0000000 2.2842576 6 Ca 2.8378225 0.0000000 0.0000000 0.0000000 2.1361594 0.0000000 0.0000000 0.0000000 2.1442349 7 Ca 2.1361594 0.0000000 0.0000000 0.0000000 2.8378225 0.0000000 0.0000000 0.0000000 2.1442349 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 11 66 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 3 3 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.79, Number of G-points: 311, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.982 ( 0.000 0.000 0.000) 0.000 4.982 ( 0.000 0.000 0.000) 0.000 6.292 ( 0.000 0.000 0.000) 0.000 7.071 ( 0.000 0.000 0.000) 0.000 7.581 ( 0.000 0.000 0.000) 0.000 7.581 ( 0.000 0.000 0.000) 0.000 8.244 ( 0.000 0.000 0.000) 0.000 9.162 ( 0.000 0.000 0.000) 0.000 13.621 ( 0.000 0.000 0.000) 0.000 13.621 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 26.618 26.618 0.000) 37.644 1.301 ( 30.156 30.156 0.000) 42.646 1.887 ( 40.856 40.856 0.000) 57.780 2.916 ( 4.069 4.069 0.000) 5.755 3.291 ( -14.438 -14.438 0.000) 20.418 3.432 ( -9.341 -9.341 0.000) 13.210 3.736 ( -3.402 -3.402 0.000) 4.811 3.926 ( 14.105 14.105 0.000) 19.948 4.405 ( 12.689 12.689 0.000) 17.945 4.799 ( 6.239 6.239 0.000) 8.823 4.979 ( -0.125 -0.125 0.000) 0.177 5.116 ( 15.309 15.309 0.000) 21.650 6.162 ( -4.781 -4.781 0.000) 6.761 7.048 ( -1.103 -1.103 0.000) 1.561 7.140 ( 4.494 4.494 0.000) 6.355 7.650 ( 2.860 2.860 0.000) 4.044 8.174 ( -2.400 -2.400 0.000) 3.395 8.522 ( 9.208 9.208 0.000) 13.022 9.026 ( -6.518 -6.518 0.000) 9.217 13.681 ( 3.070 3.070 0.000) 4.342 14.776 ( 6.502 6.502 0.000) 9.195 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 14.958 14.958 0.000) 21.154 2.374 ( 20.568 20.568 0.000) 29.088 2.863 ( -3.156 -3.156 0.000) 4.463 3.027 ( 0.888 0.888 0.000) 1.256 3.099 ( -7.073 -7.073 0.000) 10.002 3.141 ( 20.124 20.124 0.000) 28.459 3.622 ( -0.182 -0.182 0.000) 0.258 4.757 ( 23.887 23.887 0.000) 33.781 4.878 ( 9.682 9.682 0.000) 13.692 4.972 ( -0.078 -0.078 0.000) 0.111 5.141 ( 10.076 10.076 0.000) 14.249 5.670 ( 10.767 10.767 0.000) 15.227 5.964 ( -4.865 -4.865 0.000) 6.880 6.974 ( -2.791 -2.791 0.000) 3.947 7.259 ( 1.717 1.717 0.000) 2.429 7.760 ( 1.995 1.995 0.000) 2.822 8.109 ( -0.545 -0.545 0.000) 0.771 8.658 ( -10.887 -10.887 0.000) 15.397 9.109 ( 19.520 19.520 0.000) 27.606 13.882 ( 6.780 6.780 0.000) 9.588 15.063 ( 6.344 6.344 0.000) 8.972 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( -8.935 -8.935 0.000) 12.635 2.728 ( -3.131 -3.131 0.000) 4.428 2.844 ( -5.497 -5.497 0.000) 7.773 3.071 ( -0.492 -0.492 0.000) 0.696 3.187 ( 13.998 13.998 0.000) 19.796 3.660 ( 6.878 6.878 0.000) 9.727 3.895 ( 13.665 13.665 0.000) 19.325 5.038 ( 4.713 4.713 0.000) 6.665 5.184 ( 5.603 5.603 0.000) 7.924 5.472 ( 4.032 4.032 0.000) 5.703 5.558 ( 9.475 9.475 0.000) 13.399 5.839 ( 3.356 3.356 0.000) 4.745 5.955 ( 2.982 2.982 0.000) 4.217 6.776 ( -7.491 -7.491 0.000) 10.594 7.355 ( 3.348 3.348 0.000) 4.735 7.791 ( -0.554 -0.554 0.000) 0.784 8.119 ( 0.871 0.871 0.000) 1.232 8.206 ( -10.208 -10.208 0.000) 14.436 10.088 ( 27.556 27.556 0.000) 38.970 14.222 ( 9.534 9.534 0.000) 13.483 15.225 ( 1.128 1.128 0.000) 1.595 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -14.873 -14.873 0.000) 21.033 2.429 ( -10.792 -10.792 0.000) 15.262 2.651 ( -3.851 -3.851 0.000) 5.446 2.754 ( -11.949 -11.949 0.000) 16.898 3.792 ( 0.569 0.569 0.000) 0.805 3.825 ( 16.587 16.587 0.000) 23.457 4.575 ( 17.888 17.888 0.000) 25.298 5.248 ( -8.663 -8.663 0.000) 12.251 5.354 ( 2.857 2.857 0.000) 4.041 5.364 ( 9.570 9.570 0.000) 13.534 5.873 ( 5.766 5.766 0.000) 8.154 5.890 ( -6.620 -6.620 0.000) 9.362 6.096 ( 4.729 4.729 0.000) 6.688 6.371 ( -11.218 -11.218 0.000) 15.865 7.490 ( 2.496 2.496 0.000) 3.530 7.718 ( -2.795 -2.795 0.000) 3.953 7.881 ( -5.577 -5.577 0.000) 7.886 8.175 ( 1.791 1.791 0.000) 2.533 11.241 ( 26.923 26.923 0.000) 38.075 14.615 ( 8.944 8.944 0.000) 12.649 15.153 ( -4.278 -4.278 0.000) 6.050 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -10.827 -10.827 0.000) 15.311 1.897 ( -10.675 -10.675 0.000) 15.097 2.426 ( -3.655 -3.655 0.000) 5.169 2.540 ( -1.441 -1.441 0.000) 2.038 3.781 ( -0.461 -0.461 0.000) 0.651 4.462 ( 12.728 12.728 0.000) 18.001 4.951 ( -4.493 -4.493 0.000) 6.355 5.258 ( 13.209 13.209 0.000) 18.681 5.428 ( 0.854 0.854 0.000) 1.208 5.470 ( -9.836 -9.836 0.000) 13.911 5.679 ( 4.583 4.583 0.000) 6.481 5.930 ( -10.436 -10.436 0.000) 14.759 6.028 ( 1.854 1.854 0.000) 2.622 6.206 ( 1.130 1.130 0.000) 1.597 7.545 ( 0.443 0.443 0.000) 0.627 7.605 ( -1.965 -1.965 0.000) 2.779 7.737 ( -1.695 -1.695 0.000) 2.397 8.241 ( 1.035 1.035 0.000) 1.464 12.100 ( 12.497 12.497 0.000) 17.673 14.889 ( 3.744 3.744 0.000) 5.294 14.952 ( -3.939 -3.939 0.000) 5.570 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( -0.000 -0.664 -14.295) 14.311 2.569 ( -0.000 15.271 8.535) 17.495 2.656 ( 0.000 -1.430 -4.739) 4.950 3.104 ( -0.000 14.542 9.628) 17.441 3.546 ( 0.000 -4.848 -4.575) 6.666 3.881 ( -0.000 15.835 -0.103) 15.835 4.069 ( -0.000 6.884 19.170) 20.368 4.636 ( -0.000 0.251 -2.666) 2.678 4.756 ( -0.000 4.362 -18.729) 19.230 5.269 ( -0.000 33.121 7.053) 33.864 5.528 ( -0.000 9.226 0.946) 9.274 5.947 ( 0.000 -0.841 13.405) 13.431 6.478 ( -0.000 13.782 8.356) 16.117 6.992 ( 0.000 -11.950 0.474) 11.960 7.021 ( -0.000 6.637 -11.630) 13.390 7.301 ( 0.000 -3.100 -15.971) 16.269 7.807 ( 0.000 -13.608 1.180) 13.659 8.501 ( 0.000 -14.971 9.124) 17.532 10.075 ( -0.000 31.197 -0.839) 31.208 13.808 ( -0.000 2.487 0.012) 2.487 15.274 ( -0.000 5.342 -3.601) 6.442 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.35 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( -8.431 -4.296 -4.843) 10.630 2.600 ( -5.932 0.227 -2.245) 6.347 2.936 ( 8.766 6.416 4.891) 11.913 3.184 ( -3.348 1.419 0.273) 3.646 3.680 ( 5.742 2.552 -2.837) 6.895 3.940 ( -4.483 8.203 4.326) 10.301 4.410 ( 10.804 5.475 11.612) 16.780 4.744 ( 10.157 -1.183 -1.562) 10.345 4.834 ( 4.043 -3.398 -16.690) 17.506 5.191 ( -20.879 7.135 -0.035) 22.065 5.894 ( 1.989 -0.713 11.395) 11.590 6.127 ( -2.753 10.372 1.091) 10.786 6.647 ( -1.261 8.158 10.083) 13.031 6.930 ( 11.598 3.512 2.442) 12.362 7.153 ( -2.482 -1.303 -6.223) 6.825 7.260 ( 9.419 -4.966 -12.823) 16.667 7.587 ( 1.571 -9.317 -5.565) 10.966 8.241 ( -2.233 -5.765 7.855) 9.996 10.492 ( -2.215 11.403 -0.326) 11.621 14.002 ( 14.099 1.969 0.015) 14.236 15.288 ( -3.564 -0.208 -1.078) 3.729 ======================= Grid point 13 (9/84) ======================= q-point: (-0.65 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -13.390 -3.985 4.314) 14.621 2.342 ( -12.046 -3.542 -3.254) 12.971 3.084 ( 2.637 -1.101 5.871) 6.530 3.373 ( 6.727 4.539 -4.953) 9.507 3.534 ( -11.149 -1.597 1.438) 11.354 4.014 ( -0.073 -7.873 -5.362) 9.526 4.617 ( 8.448 6.344 8.278) 13.422 4.952 ( 12.335 -3.036 -1.749) 12.823 4.956 ( -3.625 -3.742 -14.597) 15.499 5.006 ( 13.635 1.022 0.651) 13.689 5.888 ( -4.305 3.886 12.148) 13.461 6.033 ( -5.838 -4.667 -3.515) 8.260 6.648 ( -7.839 -5.008 7.786) 12.130 6.744 ( -12.203 -3.597 -1.660) 12.830 7.394 ( 14.669 -12.392 -5.713) 20.035 7.444 ( 8.929 2.077 -7.533) 11.865 7.640 ( 6.419 13.917 0.140) 15.327 8.189 ( -4.152 5.211 6.484) 9.297 10.551 ( 11.336 -10.850 0.141) 15.692 14.344 ( 17.378 -4.439 -0.075) 17.936 15.181 ( -4.433 0.532 0.540) 4.497 ======================= Grid point 14 (10/84) ======================= q-point: (-0.65 -0.02 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -13.926 2.637 15.017) 20.650 2.111 ( -3.956 -1.953 -6.429) 7.797 2.962 ( -17.386 5.526 0.321) 18.246 3.194 ( -3.426 -1.496 5.725) 6.838 3.710 ( 14.316 -2.731 -5.347) 15.524 3.870 ( 1.973 -6.555 -7.375) 10.063 4.670 ( -2.221 -7.474 -18.768) 20.323 5.062 ( 15.934 3.285 4.601) 16.907 5.123 ( 8.444 -2.943 0.780) 8.976 5.423 ( 19.212 1.364 3.892) 19.650 5.738 ( -2.497 -13.192 -3.100) 13.780 5.868 ( -6.273 2.969 9.545) 11.801 6.149 ( -13.341 -8.803 -3.567) 16.377 6.644 ( -5.914 4.077 10.357) 12.604 7.379 ( 5.135 -5.876 -15.874) 17.688 7.699 ( 6.685 5.118 -0.485) 8.433 7.884 ( -2.244 3.141 2.703) 4.712 8.220 ( -7.571 8.627 5.789) 12.855 10.595 ( 29.376 -26.567 1.136) 39.624 14.440 ( 10.096 -10.964 -0.239) 14.906 15.192 ( 0.248 2.552 0.329) 2.585 ======================= Grid point 19 (11/84) ======================= q-point: ( 0.35 -0.02 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( -18.780 0.803 -1.035) 18.826 2.332 ( -9.884 3.742 -2.860) 10.949 2.723 ( 0.519 3.274 -7.314) 8.030 3.019 ( -1.236 3.616 12.456) 13.029 3.424 ( -12.382 -5.395 2.820) 13.798 3.590 ( -1.063 -4.217 -5.415) 6.945 3.929 ( -19.385 1.415 23.780) 30.713 4.516 ( -23.846 11.805 -1.896) 26.676 4.755 ( -0.954 10.271 -4.106) 11.103 4.817 ( -5.786 12.352 -9.011) 16.348 5.362 ( -15.369 0.523 2.233) 15.540 5.954 ( -8.759 1.395 1.956) 9.082 6.139 ( -9.369 -3.422 8.751) 13.269 6.814 ( -7.213 0.207 -10.845) 13.026 7.255 ( 9.089 -1.894 -1.061) 9.344 7.478 ( 6.937 8.045 -12.857) 16.678 8.090 ( 9.527 0.315 7.847) 12.347 8.766 ( 15.798 -6.085 10.604) 19.976 9.364 ( -35.552 3.547 -3.265) 35.877 13.838 ( -4.679 7.912 -0.106) 9.193 15.106 ( -10.302 1.173 -5.061) 11.538 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.35 -0.02 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( -10.643 10.643 -0.218) 15.053 2.318 ( -7.600 7.600 -5.925) 12.273 2.814 ( -0.388 0.388 -0.428) 0.696 2.903 ( -6.507 6.507 -0.101) 9.202 3.391 ( 1.854 -1.854 15.360) 15.582 3.473 ( -3.145 3.145 -8.057) 9.203 3.558 ( -12.689 12.689 26.833) 32.280 4.628 ( -24.253 24.253 -8.034) 35.228 4.846 ( -9.990 9.990 -3.852) 14.643 4.889 ( -3.544 3.544 -5.240) 7.251 5.169 ( -6.074 6.074 1.604) 8.738 5.721 ( -10.698 10.698 1.618) 15.216 6.051 ( 2.579 -2.579 6.687) 7.617 6.751 ( -8.901 8.901 -11.214) 16.858 7.338 ( 8.028 -8.028 -10.500) 15.465 7.758 ( -2.108 2.108 -0.180) 2.986 8.069 ( 3.613 -3.613 10.831) 11.976 8.869 ( 12.197 -12.197 11.544) 20.756 9.033 ( -19.540 19.540 -6.081) 28.294 13.877 ( -6.806 6.806 -0.362) 9.633 14.995 ( -8.502 8.502 -5.323) 13.149 ======================= Grid point 22 (13/84) ======================= q-point: (-0.30 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 0.000 -20.987 -12.707) 24.534 2.316 ( 0.000 -21.409 6.547) 22.387 2.701 ( -0.000 3.220 11.246) 11.698 2.997 ( -0.000 6.124 -10.205) 11.901 3.489 ( 0.000 -17.804 2.682) 18.005 3.655 ( -0.000 2.286 2.621) 3.478 3.892 ( 0.000 -12.209 -23.104) 26.132 4.400 ( 0.000 -40.055 -1.162) 40.072 4.625 ( 0.000 -0.847 4.090) 4.177 4.690 ( 0.000 -9.941 9.050) 13.443 5.342 ( 0.000 -8.672 -1.780) 8.853 5.938 ( 0.000 -8.545 -2.193) 8.822 6.171 ( 0.000 -11.066 -8.738) 14.100 6.857 ( 0.000 -9.836 13.119) 16.397 7.234 ( -0.000 11.063 -0.581) 11.078 7.401 ( -0.000 6.844 18.173) 19.419 8.078 ( -0.000 13.031 -11.715) 17.523 8.831 ( -0.000 16.474 -11.148) 19.892 9.343 ( 0.000 -37.911 2.572) 37.998 13.748 ( 0.000 -3.163 -0.047) 3.163 15.097 ( 0.000 -12.055 6.159) 13.537 ======================= Grid point 23 (14/84) ======================= q-point: (-0.30 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 8.888 -22.610 -8.727) 25.814 2.012 ( 18.597 -20.193 -11.540) 29.779 2.756 ( 1.918 -0.416 7.317) 7.575 2.986 ( -8.784 -9.474 1.180) 12.973 3.272 ( 4.439 -2.280 -16.800) 17.525 3.429 ( 5.551 -18.243 -15.004) 24.265 3.575 ( -8.523 -1.549 4.181) 9.618 4.114 ( 21.466 -13.997 4.829) 26.077 4.624 ( 11.044 -11.396 4.832) 16.589 4.746 ( 10.633 -1.593 6.872) 12.760 5.137 ( -2.832 -7.307 -3.453) 8.564 5.579 ( 3.801 -21.576 -1.226) 21.943 6.092 ( -0.698 -0.248 -1.783) 1.931 6.599 ( 3.931 -13.926 16.228) 21.743 7.461 ( -2.608 10.062 8.827) 13.636 7.612 ( 7.857 5.396 8.017) 12.455 8.209 ( -7.588 -2.045 -20.426) 21.886 8.762 ( 7.444 -15.259 3.728) 17.382 9.084 ( -7.716 14.192 -14.822) 21.923 13.749 ( 5.422 -3.891 0.176) 6.676 14.842 ( 5.604 -15.113 9.124) 18.522 ======================= Grid point 26 (15/84) ======================= q-point: (-0.30 -0.03 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( -1.155 -7.879 11.290) 13.816 2.539 ( 6.901 -6.317 2.981) 9.819 2.784 ( 6.713 11.171 -0.231) 13.035 3.116 ( 5.719 2.965 -12.296) 13.881 3.606 ( 3.925 2.040 4.139) 6.058 3.718 ( 12.189 -8.215 -4.434) 15.353 4.231 ( 11.637 9.125 -14.117) 20.445 4.758 ( -0.180 10.503 3.502) 11.073 4.850 ( 2.918 8.673 15.943) 18.383 4.977 ( 13.580 -13.875 -4.397) 19.907 5.764 ( 22.082 6.231 -3.341) 23.187 5.947 ( -3.595 2.263 -10.241) 11.087 6.432 ( 13.552 -3.828 -6.776) 15.628 6.901 ( 1.336 2.277 4.976) 5.633 7.136 ( -1.318 -1.693 -0.178) 2.153 7.352 ( -5.119 6.901 16.050) 18.206 7.856 ( -13.333 4.671 0.961) 14.161 8.456 ( -13.866 -4.256 -8.712) 16.920 10.057 ( 29.646 -0.068 1.102) 29.666 13.933 ( 4.363 11.133 0.016) 11.957 15.253 ( 4.103 -1.754 2.974) 5.363 ======================= Grid point 27 (16/84) ======================= q-point: (-0.30 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( -4.438 -13.139 1.713) 13.973 2.378 ( -0.046 -13.010 8.474) 15.527 3.101 ( -0.462 5.614 -10.705) 12.097 3.269 ( 5.282 4.145 2.631) 7.211 3.514 ( 3.498 -10.851 -3.572) 11.947 4.026 ( 7.333 3.590 5.695) 9.955 4.490 ( 6.488 -1.057 -13.617) 15.120 4.951 ( 2.619 6.782 2.063) 7.557 4.975 ( -0.237 5.780 8.302) 10.119 5.058 ( -4.327 15.602 6.146) 17.318 5.833 ( 1.738 -5.930 -14.161) 15.451 6.052 ( 2.483 -3.702 2.903) 5.320 6.568 ( 8.812 -6.802 -7.237) 13.278 6.886 ( -6.271 -13.726 3.335) 15.455 7.297 ( 13.503 8.354 2.191) 16.029 7.440 ( -1.739 11.251 6.940) 13.333 7.723 ( -13.583 9.679 4.936) 17.393 8.181 ( -4.277 -3.372 -7.081) 8.934 10.559 ( 10.007 11.509 0.477) 15.259 14.342 ( 4.556 17.295 -0.070) 17.885 15.195 ( -1.816 -5.081 0.571) 5.426 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.70 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -3.384 -16.786 -12.412) 21.149 2.137 ( -0.339 -8.369 14.399) 16.658 2.890 ( 1.584 -26.051 -2.096) 26.183 3.186 ( 1.115 -3.643 -10.712) 11.370 3.697 ( 2.250 6.525 10.917) 12.916 4.018 ( -4.717 6.461 -2.182) 8.291 4.761 ( 2.098 1.646 10.732) 11.058 4.971 ( 0.747 11.302 -0.786) 11.354 5.194 ( -3.352 10.355 0.388) 10.891 5.383 ( 1.678 17.132 -1.626) 17.291 5.776 ( 4.748 -5.724 -11.465) 13.666 5.936 ( -6.140 -4.170 5.403) 9.180 6.371 ( -10.544 -16.481 0.729) 19.579 6.540 ( 6.002 -8.862 -7.282) 12.946 7.404 ( 2.383 -2.721 15.380) 15.800 7.703 ( -3.425 4.786 1.245) 6.016 7.804 ( 3.271 9.602 -3.282) 10.662 8.108 ( 2.028 -3.028 -6.867) 7.774 10.986 ( -10.396 29.531 -0.226) 31.308 14.650 ( -7.873 11.611 0.115) 14.029 15.096 ( 5.101 -3.556 -0.049) 6.219 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.70 -0.03 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 8.100 -8.100 -18.896) 22.097 2.048 ( 2.896 -2.896 16.123) 16.635 2.570 ( 17.475 -17.475 0.091) 24.714 3.161 ( 1.688 -1.688 -15.864) 16.042 3.749 ( 4.246 -4.246 17.369) 18.377 4.102 ( -14.506 14.506 -0.204) 20.515 4.695 ( -3.915 3.915 12.273) 13.464 5.243 ( -3.396 3.396 -2.482) 5.405 5.324 ( -6.732 6.732 -3.628) 10.188 5.615 ( 0.278 -0.278 4.081) 4.100 5.734 ( 4.932 -4.932 -8.915) 11.319 5.842 ( -9.289 9.289 -0.117) 13.137 5.940 ( 2.916 -2.916 1.396) 4.353 6.506 ( 7.418 -7.418 -7.266) 12.761 7.395 ( 1.621 -1.621 17.004) 17.158 7.725 ( 2.984 -2.984 0.199) 4.224 7.921 ( -3.326 3.326 -3.676) 5.970 8.103 ( 2.552 -2.552 -7.568) 8.384 11.213 ( -27.938 27.938 -0.638) 39.515 14.625 ( -8.675 8.675 0.281) 12.272 15.162 ( 3.718 -3.718 0.256) 5.264 ======================= Grid point 33 (19/84) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -0.000 37.048 0.000) 37.048 0.814 ( -0.000 39.686 0.000) 39.686 1.467 ( -0.000 68.976 0.000) 68.976 2.892 ( -0.000 8.307 0.000) 8.307 3.459 ( 0.000 -18.980 -0.000) 18.980 3.554 ( 0.000 -15.482 -0.000) 15.482 3.692 ( -0.000 5.124 0.000) 5.124 3.791 ( 0.000 -1.077 -0.000) 1.077 4.243 ( -0.000 16.586 0.000) 16.586 4.667 ( -0.000 0.243 0.000) 0.243 4.988 ( -0.000 25.198 0.000) 25.198 5.026 ( -0.000 4.205 0.000) 4.205 6.220 ( 0.000 -5.802 -0.000) 5.802 7.061 ( 0.000 -0.856 -0.000) 0.856 7.185 ( -0.000 15.001 0.000) 15.001 7.541 ( 0.000 -3.920 -0.000) 3.920 8.204 ( 0.000 -3.007 -0.000) 3.007 8.410 ( -0.000 7.861 0.000) 7.861 9.094 ( 0.000 -6.583 -0.000) 6.583 13.638 ( -0.000 1.631 0.000) 1.631 14.719 ( -0.000 8.477 0.000) 8.477 ======================= Grid point 34 (20/84) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 12.517 31.939 0.000) 34.304 1.836 ( 27.947 23.447 -0.000) 36.480 2.842 ( 9.157 45.378 0.000) 46.293 2.998 ( -7.875 -12.610 -0.000) 14.867 3.068 ( -4.205 10.702 0.000) 11.499 3.208 ( -3.598 -11.710 -0.000) 12.250 3.687 ( -5.098 -1.577 0.000) 5.336 4.196 ( 26.036 14.090 -0.000) 29.604 4.672 ( 9.202 12.152 0.000) 15.243 4.855 ( 14.879 1.160 -0.000) 14.924 5.078 ( -5.980 9.141 0.000) 10.924 5.552 ( 2.164 23.829 0.000) 23.927 6.052 ( -3.208 -5.983 -0.000) 6.789 7.026 ( -1.989 -0.672 0.000) 2.099 7.221 ( -2.362 -0.731 0.000) 2.472 7.685 ( 6.881 0.893 -0.000) 6.938 8.136 ( -1.219 -0.955 0.000) 1.548 8.818 ( 9.269 21.657 0.000) 23.557 8.837 ( -6.241 -11.672 -0.000) 13.236 13.751 ( 5.650 3.872 -0.000) 6.850 14.964 ( 2.842 10.738 0.000) 11.108 ======================= Grid point 35 (21/84) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( -7.539 3.665 0.000) 8.382 2.637 ( 14.532 6.867 -0.000) 16.073 2.915 ( 4.013 0.203 -0.000) 4.018 2.954 ( 2.695 1.127 -0.000) 2.921 3.118 ( -7.057 7.471 0.000) 10.277 3.607 ( -0.713 23.239 0.000) 23.250 3.698 ( 5.253 7.717 0.000) 9.335 4.870 ( 13.555 0.328 -0.000) 13.559 5.033 ( 9.090 5.123 -0.000) 10.434 5.249 ( 17.747 2.157 -0.000) 17.878 5.345 ( 3.488 21.574 0.000) 21.854 5.870 ( -3.562 -3.382 0.000) 4.912 5.968 ( -2.270 16.226 0.000) 16.384 6.927 ( -6.778 -1.479 0.000) 6.937 7.224 ( 9.045 -3.800 -0.000) 9.811 7.755 ( 3.132 -2.587 -0.000) 4.062 8.122 ( -0.457 0.364 0.000) 0.584 8.409 ( -9.156 -13.142 -0.000) 16.017 9.614 ( 17.117 28.775 0.000) 33.482 14.029 ( 9.648 7.741 -0.000) 12.369 15.187 ( 1.767 4.875 0.000) 5.186 ======================= Grid point 36 (22/84) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -16.539 -9.231 0.000) 18.941 2.664 ( -10.238 -1.489 0.000) 10.346 2.715 ( -2.579 -7.020 -0.000) 7.479 3.026 ( -12.897 -2.800 0.000) 13.197 3.479 ( 16.683 13.895 -0.000) 21.712 3.834 ( -5.758 8.113 0.000) 9.949 4.223 ( 16.121 17.444 0.000) 23.752 5.137 ( 12.116 5.411 -0.000) 13.269 5.269 ( 5.945 3.054 -0.000) 6.683 5.422 ( -7.722 -6.346 0.000) 9.995 5.579 ( 15.698 -5.102 -0.000) 16.506 5.993 ( 4.174 7.976 0.000) 9.002 6.122 ( -9.036 10.827 0.000) 14.103 6.637 ( -14.395 -6.026 0.000) 15.605 7.414 ( 6.453 3.870 -0.000) 7.525 7.743 ( 1.147 -3.026 -0.000) 3.237 8.008 ( -6.585 -8.794 -0.000) 10.986 8.121 ( 2.587 -1.945 -0.000) 3.237 10.644 ( 28.493 24.390 -0.000) 37.506 14.431 ( 9.750 10.971 0.000) 14.677 15.205 ( -1.411 -3.472 -0.000) 3.748 ======================= Grid point 37 (23/84) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -18.497 -11.132 0.000) 21.588 2.270 ( -22.993 -3.910 0.000) 23.323 2.554 ( -0.158 -5.589 -0.000) 5.591 2.617 ( -14.268 -0.486 0.000) 14.276 3.823 ( -3.845 2.138 0.000) 4.399 4.129 ( 18.697 12.241 -0.000) 22.348 4.927 ( 17.534 15.778 -0.000) 23.588 5.076 ( -7.549 -7.715 -0.000) 10.794 5.405 ( 1.902 2.428 0.000) 3.084 5.534 ( 9.808 6.897 -0.000) 11.990 5.585 ( 2.366 -14.077 -0.000) 14.275 6.102 ( -11.875 7.202 0.000) 13.888 6.144 ( 4.012 -0.680 -0.000) 4.069 6.174 ( -12.127 -6.882 0.000) 13.944 7.551 ( -0.751 3.761 0.000) 3.835 7.670 ( -3.509 -1.183 0.000) 3.703 7.791 ( -3.416 -3.022 0.000) 4.561 8.167 ( 5.989 -2.761 -0.000) 6.595 11.641 ( 29.950 10.451 -0.000) 31.721 14.809 ( 4.921 9.456 0.000) 10.660 15.025 ( -3.190 -7.527 -0.000) 8.175 ======================= Grid point 38 (24/84) ======================= q-point: ( 0.05 0.95 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -4.638 4.638 0.000) 6.559 1.902 ( -11.332 11.332 0.000) 16.025 2.480 ( -8.371 8.371 0.000) 11.838 2.493 ( 2.992 -2.992 -0.000) 4.231 3.802 ( -2.486 2.486 0.000) 3.516 4.554 ( 5.977 -5.977 -0.000) 8.453 4.900 ( 0.317 -0.317 -0.000) 0.448 5.292 ( 1.172 -1.172 -0.000) 1.658 5.451 ( -1.447 1.447 0.000) 2.047 5.459 ( 2.220 -2.220 -0.000) 3.139 5.724 ( 0.325 -0.325 -0.000) 0.460 5.779 ( -0.938 0.938 0.000) 1.326 6.125 ( -6.605 6.605 0.000) 9.341 6.169 ( 4.635 -4.635 -0.000) 6.555 7.577 ( -2.723 2.723 0.000) 3.850 7.606 ( -2.099 2.099 0.000) 2.968 7.727 ( -0.808 0.808 0.000) 1.143 8.208 ( 4.294 -4.294 -0.000) 6.072 12.096 ( 12.878 -12.878 -0.000) 18.213 14.876 ( 3.172 -3.172 -0.000) 4.485 14.972 ( -4.051 4.051 0.000) 5.729 ======================= Grid point 47 (25/84) ======================= q-point: ( 0.39 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 0.000 -5.305 -3.484) 6.346 2.633 ( 0.000 -1.034 -1.068) 1.487 2.825 ( -0.000 9.566 3.819) 10.300 3.382 ( -0.000 10.184 -3.001) 10.617 3.438 ( 0.000 -5.231 -2.630) 5.855 4.114 ( -0.000 6.028 0.126) 6.030 4.189 ( -0.000 4.949 19.114) 19.745 4.633 ( 0.000 -0.615 -1.043) 1.211 4.797 ( -0.000 -0.895 -21.841) 21.860 5.620 ( -0.000 3.435 7.791) 8.515 5.689 ( -0.000 5.228 0.257) 5.234 6.151 ( -0.000 18.664 11.147) 21.739 6.675 ( -0.000 5.729 10.750) 12.181 6.791 ( 0.000 -6.110 0.210) 6.114 7.073 ( 0.000 -4.573 -8.181) 9.372 7.239 ( 0.000 -4.914 -14.974) 15.759 7.588 ( 0.000 -3.959 -3.856) 5.526 8.265 ( 0.000 -6.486 8.120) 10.393 10.534 ( -0.000 12.140 -0.248) 12.142 13.844 ( -0.000 0.940 0.001) 0.940 15.326 ( -0.000 0.188 -1.295) 1.309 ======================= Grid point 48 (26/84) ======================= q-point: (-0.61 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( -7.235 -5.380 3.353) 9.619 2.565 ( -6.544 -3.463 1.138) 7.491 2.987 ( 4.791 -2.079 -1.454) 5.422 3.234 ( -0.508 4.319 -0.707) 4.405 3.682 ( 5.045 -2.540 -4.490) 7.215 3.998 ( -3.401 -3.724 -1.522) 5.268 4.465 ( 10.465 1.066 15.192) 18.479 4.700 ( 7.690 -4.617 -6.456) 11.051 4.737 ( 6.892 -3.992 -6.250) 10.124 5.274 ( -20.008 0.203 -7.670) 21.429 5.909 ( 3.737 1.715 9.247) 10.120 6.186 ( -9.145 -3.929 -3.110) 10.428 6.745 ( -2.315 0.498 12.379) 12.603 6.924 ( -0.830 -10.080 -8.043) 12.922 7.038 ( 12.178 -11.988 2.461) 17.265 7.132 ( 17.594 3.819 -0.635) 18.015 7.647 ( -3.233 12.609 -10.338) 16.623 8.262 ( -2.735 7.761 5.959) 10.160 10.488 ( -2.406 -11.826 -0.064) 12.068 14.002 ( 14.142 -1.950 -0.018) 14.275 15.262 ( -3.089 -2.240 1.015) 3.949 ======================= Grid point 49 (27/84) ======================= q-point: (-0.61 -0.06 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( -11.105 -1.246 9.630) 14.751 2.246 ( -10.095 -5.339 1.592) 11.530 3.036 ( 5.850 -3.923 -2.182) 7.374 3.415 ( 8.233 -4.054 4.124) 10.061 3.477 ( -15.157 -1.469 -2.911) 15.503 3.800 ( 6.106 -9.979 -11.450) 16.370 4.697 ( 9.895 -1.653 -5.339) 11.364 4.812 ( 2.709 -6.359 -5.586) 8.887 4.918 ( 9.896 -1.223 0.258) 9.974 5.027 ( 13.854 0.411 1.511) 13.942 5.808 ( -3.787 -16.661 -1.723) 17.173 5.981 ( -4.326 2.165 7.603) 9.012 6.409 ( -11.163 -13.022 -4.113) 17.639 6.741 ( -3.498 0.274 11.880) 12.387 7.133 ( 17.008 -11.341 -1.170) 20.476 7.545 ( 9.770 6.712 -6.268) 13.409 7.934 ( -2.214 13.989 -3.864) 14.681 8.382 ( -7.830 13.041 4.326) 15.814 10.139 ( 13.251 -28.300 1.184) 31.270 14.198 ( 13.366 -8.641 -0.038) 15.916 15.180 ( 0.373 -1.731 1.492) 2.315 ======================= Grid point 50 (28/84) ======================= q-point: (-0.61 -0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( -8.835 8.835 14.490) 19.133 2.079 ( 0.398 -0.398 0.544) 0.783 3.107 ( -6.847 6.847 -1.713) 9.834 3.108 ( 5.258 -5.258 -1.548) 7.596 3.516 ( 12.004 -12.004 7.484) 18.553 3.841 ( 1.029 -1.029 -17.647) 17.707 4.533 ( 4.394 -4.394 -23.013) 23.837 4.994 ( 7.528 -7.528 2.444) 10.923 5.083 ( 5.507 -5.507 3.906) 8.714 5.355 ( 13.364 -13.364 0.631) 18.909 5.448 ( 9.020 -9.020 2.506) 12.999 5.855 ( 1.059 -1.059 11.281) 11.380 6.131 ( -5.405 5.405 -8.907) 11.737 6.712 ( -2.653 2.653 14.109) 14.599 7.192 ( 12.000 -12.000 -6.108) 18.036 7.801 ( -0.353 0.353 -0.259) 0.563 7.984 ( -9.309 9.309 -6.950) 14.887 8.438 ( -12.189 12.189 3.617) 17.613 9.985 ( 30.358 -30.358 2.521) 43.006 14.225 ( 10.059 -10.059 -0.080) 14.226 15.181 ( 3.297 -3.297 1.111) 4.793 ======================= Grid point 55 (29/84) ======================= q-point: ( 0.39 -0.06 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -4.170 -5.216 -4.593) 8.104 2.356 ( 0.944 -3.230 -16.014) 16.363 2.870 ( -6.565 10.548 -0.954) 12.461 3.140 ( -12.457 3.569 8.622) 15.565 3.318 ( 3.114 -1.785 16.003) 16.401 3.574 ( -7.444 3.446 -8.778) 12.014 3.929 ( -19.628 0.182 23.589) 30.688 4.831 ( -2.453 15.601 -3.113) 16.097 4.965 ( -2.439 10.156 -3.996) 11.183 5.142 ( -7.828 17.017 -8.079) 20.399 5.365 ( -17.906 1.848 1.276) 18.047 5.971 ( -4.967 -0.219 4.052) 6.414 6.036 ( -8.807 -5.852 6.327) 12.322 6.908 ( -6.398 6.255 -2.864) 9.395 7.166 ( 8.076 -5.378 -7.932) 12.532 7.670 ( 7.616 9.653 -3.094) 12.679 8.053 ( 1.231 -4.157 0.970) 4.443 8.599 ( 13.524 -9.787 9.154) 19.039 9.565 ( -30.537 17.278 -3.929) 35.306 14.027 ( -7.894 9.723 -0.177) 12.526 15.151 ( -5.961 3.075 -2.876) 7.298 ======================= Grid point 58 (30/84) ======================= q-point: (-0.26 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 0.000 -26.495 -18.116) 32.096 1.796 ( 0.000 -26.858 -13.506) 30.062 2.740 ( 0.000 -6.484 6.354) 9.078 3.134 ( 0.000 -15.153 1.053) 15.189 3.248 ( -0.000 16.049 -6.400) 17.278 3.303 ( 0.000 -37.198 -16.954) 40.880 3.709 ( -0.000 2.215 3.979) 4.554 3.867 ( 0.000 -9.676 -1.757) 9.834 4.487 ( 0.000 -11.724 6.437) 13.374 4.605 ( 0.000 -1.005 5.217) 5.313 5.182 ( 0.000 -6.787 -2.583) 7.262 5.542 ( 0.000 -24.360 -0.474) 24.365 6.088 ( 0.000 -2.298 2.185) 3.171 6.584 ( 0.000 -17.348 17.182) 24.417 7.429 ( -0.000 7.802 -0.632) 7.828 7.564 ( -0.000 8.240 22.049) 23.538 8.299 ( -0.000 -1.584 -24.710) 24.761 8.690 ( 0.000 -11.121 0.538) 11.134 9.167 ( -0.000 15.120 -16.284) 22.221 13.686 ( 0.000 -2.798 -0.099) 2.800 14.784 ( 0.000 -18.597 11.420) 21.823 ======================= Grid point 59 (31/84) ======================= q-point: (-0.26 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 16.986 -16.986 -21.943) 32.536 1.548 ( 24.014 -24.014 -19.384) 39.104 2.345 ( 29.279 -29.279 -33.807) 53.455 2.846 ( 0.357 -0.357 5.529) 5.552 3.187 ( 4.198 -4.198 7.358) 9.455 3.499 ( -4.828 4.828 -5.101) 8.522 3.588 ( -9.163 9.163 6.441) 14.471 3.923 ( 4.367 -4.367 0.432) 6.192 4.367 ( 12.497 -12.497 3.600) 18.036 4.690 ( 4.894 -4.894 6.897) 9.771 5.050 ( 0.998 -0.998 -4.046) 4.285 5.193 ( 13.657 -13.657 -4.131) 19.751 6.038 ( 8.489 -8.489 17.195) 20.972 6.316 ( 8.757 -8.757 9.876) 15.841 7.628 ( -4.821 4.821 19.106) 20.286 7.650 ( 2.614 -2.614 -0.061) 3.697 7.976 ( 10.767 -10.767 0.012) 15.226 8.878 ( -18.312 18.312 -26.113) 36.777 9.340 ( -10.568 10.568 -20.960) 25.743 13.680 ( 2.939 -2.939 0.102) 4.158 14.511 ( 16.332 -16.332 16.745) 28.528 ======================= Grid point 62 (32/84) ======================= q-point: (-0.26 -0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( -3.106 -11.513 5.587) 13.168 2.359 ( 1.304 -10.102 12.775) 16.339 3.035 ( 7.629 12.079 0.839) 14.311 3.226 ( -1.587 4.234 -15.736) 16.372 3.394 ( 8.180 -12.647 -4.775) 15.801 3.790 ( 13.007 6.632 6.904) 16.150 4.286 ( 14.233 -3.480 -18.273) 23.422 4.888 ( 3.196 7.616 1.894) 8.474 4.981 ( -0.241 10.273 6.312) 12.060 5.146 ( -3.556 17.785 6.958) 19.426 5.733 ( 12.157 -4.864 -6.521) 14.628 5.975 ( 1.820 -1.500 -4.697) 5.255 6.329 ( 14.054 -6.810 -2.977) 15.898 6.992 ( -3.064 -9.765 -4.487) 11.175 7.077 ( 5.555 10.251 8.613) 14.496 7.523 ( -6.010 9.584 7.108) 13.360 7.956 ( -8.406 3.464 3.647) 9.796 8.343 ( -10.871 -6.339 -7.561) 14.681 10.173 ( 26.385 13.633 1.580) 29.741 14.197 ( 8.462 13.186 -0.038) 15.668 15.218 ( 0.553 -1.325 1.583) 2.137 ======================= Grid point 63 (33/84) ======================= q-point: (-0.26 -0.08 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( -6.481 -15.789 -8.326) 18.990 2.132 ( 0.220 -11.022 19.552) 22.446 2.892 ( -1.566 -27.173 -2.113) 27.300 3.192 ( -2.220 0.391 -13.832) 14.014 3.606 ( 7.103 5.665 6.665) 11.268 4.026 ( 3.930 3.402 -2.887) 5.946 4.578 ( 12.520 8.343 -2.921) 15.326 5.061 ( -6.427 7.257 6.356) 11.592 5.217 ( 2.265 12.049 2.277) 12.470 5.402 ( -4.605 16.014 -0.318) 16.666 5.689 ( 3.801 -7.547 -13.180) 15.656 5.997 ( 0.002 -1.796 5.519) 5.804 6.359 ( 9.575 -13.543 0.014) 16.585 6.590 ( -8.805 -13.293 -5.208) 16.774 7.332 ( 4.680 -0.684 10.367) 11.395 7.678 ( 1.685 5.904 -0.691) 6.178 7.876 ( -6.478 5.556 2.270) 8.831 8.124 ( -3.012 -1.224 -4.828) 5.821 10.994 ( 9.520 29.442 0.452) 30.947 14.647 ( 8.122 11.631 -0.111) 14.187 15.098 ( -5.262 -4.091 0.058) 6.665 ======================= Grid point 64 (34/84) ======================= q-point: ( 0.74 -0.08 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -1.355 -13.236 -19.193) 23.354 1.978 ( 3.781 -7.460 23.412) 24.861 2.315 ( 6.454 -26.564 0.072) 27.337 3.132 ( 0.391 -2.630 -21.487) 21.651 3.669 ( 3.417 -4.402 16.478) 17.395 4.304 ( -3.849 16.220 -1.451) 16.734 4.782 ( -3.011 1.811 8.248) 8.966 5.250 ( 2.858 12.199 -2.589) 12.794 5.358 ( -2.358 6.184 -1.662) 6.823 5.555 ( 4.266 -2.253 -1.649) 5.098 5.720 ( 1.299 -3.200 -6.733) 7.567 5.863 ( -3.470 1.178 6.727) 7.660 6.121 ( -9.443 -5.467 -1.452) 11.007 6.350 ( 7.236 -9.454 -5.370) 13.060 7.353 ( 2.113 -2.198 12.740) 13.100 7.676 ( 1.374 -3.976 0.119) 4.209 7.921 ( 1.309 -0.126 -3.649) 3.879 8.130 ( -3.011 5.389 -4.163) 7.445 11.632 ( -11.296 30.220 -0.158) 32.262 14.808 ( -8.897 4.537 -0.004) 9.988 15.036 ( 7.934 -2.735 0.304) 8.398 ======================= Grid point 69 (35/84) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -0.000 31.235 0.000) 31.235 1.615 ( -0.000 38.432 0.000) 38.432 2.750 ( -0.000 54.161 0.000) 54.161 3.093 ( 0.000 -15.875 -0.000) 15.875 3.140 ( -0.000 15.666 0.000) 15.666 3.249 ( 0.000 -13.984 -0.000) 13.984 3.757 ( 0.000 -2.370 -0.000) 2.370 3.874 ( -0.000 14.298 0.000) 14.298 4.566 ( -0.000 14.604 0.000) 14.604 4.673 ( -0.000 0.300 0.000) 0.300 5.146 ( -0.000 7.378 0.000) 7.378 5.535 ( -0.000 26.546 0.000) 26.546 6.083 ( 0.000 -7.555 -0.000) 7.555 7.048 ( 0.000 -0.044 -0.000) 0.044 7.421 ( 0.000 -7.779 -0.000) 7.779 7.447 ( -0.000 7.365 0.000) 7.365 8.147 ( 0.000 -2.466 -0.000) 2.466 8.725 ( -0.000 24.650 0.000) 24.650 8.902 ( 0.000 -11.884 -0.000) 11.884 13.684 ( -0.000 2.830 0.000) 2.830 14.941 ( -0.000 12.190 0.000) 12.190 ======================= Grid point 70 (36/84) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 18.037 18.026 -0.000) 25.500 2.359 ( -1.645 24.320 0.000) 24.376 2.819 ( 0.722 -2.965 -0.000) 3.052 2.978 ( -0.910 -10.510 -0.000) 10.549 3.317 ( -10.735 13.414 0.000) 17.181 3.616 ( 1.300 28.762 0.000) 28.791 3.669 ( -1.302 -0.049 0.000) 1.303 4.554 ( 13.973 20.532 0.000) 24.836 4.817 ( 11.398 0.914 -0.000) 11.434 4.939 ( 10.492 8.288 -0.000) 13.371 5.329 ( 0.211 15.226 0.000) 15.228 5.913 ( -0.177 -7.509 -0.000) 7.511 6.011 ( -1.671 20.192 0.000) 20.261 7.038 ( -3.803 2.178 0.000) 4.382 7.115 ( -1.695 -7.882 -0.000) 8.062 7.651 ( 8.296 -3.862 -0.000) 9.151 8.104 ( 1.871 -3.411 -0.000) 3.890 8.563 ( -5.517 -14.826 -0.000) 15.819 9.407 ( 4.135 33.631 0.000) 33.884 13.839 ( 8.042 4.623 -0.000) 9.276 15.171 ( -0.065 8.552 0.000) 8.553 ======================= Grid point 71 (37/84) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( -16.612 -3.858 0.000) 17.054 2.742 ( 3.747 4.838 0.000) 6.120 2.761 ( -1.976 -8.287 -0.000) 8.519 3.171 ( 12.615 11.075 -0.000) 16.787 3.286 ( -13.562 8.097 0.000) 15.795 3.928 ( 12.625 14.080 0.000) 18.911 4.018 ( -9.479 15.750 0.000) 18.382 4.904 ( 8.373 2.640 -0.000) 8.779 5.084 ( 12.749 -0.046 -0.000) 12.749 5.284 ( 11.537 2.288 -0.000) 11.762 5.553 ( -5.020 -1.898 0.000) 5.367 5.945 ( 1.506 10.504 0.000) 10.611 6.267 ( -5.470 12.169 0.000) 13.342 6.921 ( -12.519 0.768 0.000) 12.542 7.178 ( 15.448 0.910 -0.000) 15.475 7.688 ( 3.756 -3.253 -0.000) 4.969 8.065 ( 3.761 -6.323 -0.000) 7.357 8.141 ( -6.210 -12.386 -0.000) 13.855 10.194 ( 13.767 25.392 0.000) 28.884 14.197 ( 13.097 8.374 -0.000) 15.545 15.238 ( -2.211 -0.079 0.000) 2.212 ======================= Grid point 72 (38/84) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -20.914 -8.683 0.000) 22.645 2.557 ( -0.472 -8.386 -0.000) 8.399 2.690 ( -14.910 3.929 0.000) 15.419 2.996 ( -22.308 0.336 0.000) 22.310 3.727 ( 19.960 9.612 -0.000) 22.154 3.953 ( -9.435 3.480 0.000) 10.056 4.569 ( 17.286 15.569 -0.000) 23.264 5.210 ( 2.640 -2.109 -0.000) 3.379 5.306 ( 9.383 -1.155 -0.000) 9.454 5.316 ( 3.195 -0.249 -0.000) 3.205 5.465 ( 5.791 -2.419 -0.000) 6.276 6.083 ( 1.250 0.535 -0.000) 1.360 6.313 ( -8.008 6.727 0.000) 10.458 6.525 ( -20.463 -4.899 0.000) 21.041 7.541 ( 3.801 8.366 0.000) 9.189 7.696 ( 1.734 -1.196 -0.000) 2.106 7.868 ( -3.905 -4.365 -0.000) 5.857 8.021 ( 7.289 -7.665 -0.000) 10.577 11.000 ( 29.350 9.077 -0.000) 30.721 14.646 ( 11.639 8.248 -0.000) 14.266 15.098 ( -4.364 -5.347 -0.000) 6.902 ======================= Grid point 73 (39/84) ======================= q-point: (-0.91 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -17.077 -2.315 0.000) 17.233 2.304 ( -25.594 7.633 0.000) 26.708 2.426 ( 3.249 -6.716 -0.000) 7.461 2.718 ( -13.607 9.026 0.000) 16.328 3.879 ( -4.855 3.395 0.000) 5.924 4.268 ( 19.316 -0.341 -0.000) 19.319 4.944 ( -4.739 -4.970 -0.000) 6.867 5.181 ( 14.215 7.552 -0.000) 16.097 5.346 ( 3.774 -5.834 -0.000) 6.949 5.491 ( -2.509 4.116 0.000) 4.820 5.641 ( 8.809 3.541 -0.000) 9.494 5.981 ( -15.562 -7.465 0.000) 17.260 6.057 ( 4.673 -7.872 -0.000) 9.154 6.286 ( -8.819 7.326 0.000) 11.465 7.642 ( -3.243 4.921 0.000) 5.893 7.684 ( -4.926 2.711 0.000) 5.622 7.769 ( -3.184 1.063 0.000) 3.357 8.064 ( 9.821 -7.284 -0.000) 12.227 11.630 ( 30.270 -11.565 -0.000) 32.404 14.808 ( 4.408 -8.706 -0.000) 9.759 15.040 ( -2.585 8.066 0.000) 8.470 ======================= Grid point 84 (40/84) ======================= q-point: (-0.56 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( 0.000 -6.455 5.718) 8.623 2.604 ( 0.000 -1.993 1.586) 2.548 2.931 ( -0.000 -0.127 -4.964) 4.966 3.365 ( 0.000 -0.940 3.446) 3.572 3.492 ( -0.000 0.750 -11.941) 11.964 4.109 ( 0.000 -6.481 0.548) 6.505 4.272 ( -0.000 3.258 18.322) 18.610 4.612 ( 0.000 -1.453 0.683) 1.605 4.697 ( 0.000 -8.430 -18.186) 20.044 5.681 ( -0.000 2.701 2.401) 3.614 5.695 ( 0.000 -4.580 -0.241) 4.586 6.331 ( 0.000 -6.520 -4.531) 7.940 6.754 ( -0.000 2.992 12.941) 13.282 6.797 ( -0.000 6.562 -0.204) 6.565 6.881 ( 0.000 -8.520 7.038) 11.051 7.050 ( 0.000 -13.171 -8.397) 15.620 7.687 ( -0.000 11.446 -10.584) 15.590 8.292 ( -0.000 8.920 5.675) 10.572 10.533 ( 0.000 -12.367 -0.150) 12.368 13.844 ( 0.000 -0.937 -0.001) 0.937 15.295 ( 0.000 -3.139 1.217) 3.367 ======================= Grid point 85 (41/84) ======================= q-point: (-0.56 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( -5.077 -4.720 10.299) 12.415 2.472 ( -9.021 -5.223 2.553) 10.732 2.883 ( 6.439 -7.063 -8.109) 12.534 3.323 ( -0.380 2.876 4.028) 4.964 3.583 ( 7.918 -6.631 -10.975) 15.070 3.795 ( -7.243 -14.169 -2.830) 16.163 4.485 ( 10.004 0.048 13.708) 16.970 4.557 ( 10.959 -7.377 -8.904) 15.931 4.691 ( 10.132 -1.651 2.073) 10.472 5.169 ( -16.145 -10.832 -13.021) 23.400 5.815 ( 6.605 -17.999 -1.323) 19.218 6.057 ( -4.272 -2.092 1.247) 4.917 6.582 ( -5.366 -15.210 -3.020) 16.409 6.765 ( 1.915 -5.246 4.312) 7.056 6.861 ( 4.547 -3.000 15.399) 16.334 7.258 ( 16.853 7.198 -1.259) 18.369 7.980 ( -2.039 18.575 -10.988) 21.678 8.521 ( -5.258 16.496 3.003) 17.572 10.036 ( -0.678 -31.127 0.632) 31.141 13.932 ( 11.104 -4.453 0.017) 11.964 15.182 ( -0.398 -6.161 2.802) 6.779 ======================= Grid point 86 (42/84) ======================= q-point: (-0.56 -0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( -5.720 3.762 11.088) 13.031 2.147 ( -8.824 -3.807 3.257) 10.147 2.934 ( 9.793 -5.350 -5.763) 12.559 3.247 ( -1.932 -10.806 0.015) 10.977 3.363 ( -0.630 -9.401 6.828) 11.636 3.725 ( 9.244 1.206 -17.378) 19.720 4.509 ( 0.562 -12.028 -23.922) 26.781 4.749 ( 14.936 -3.186 4.580) 15.944 4.898 ( 10.912 -2.058 2.034) 11.289 4.972 ( 18.270 -8.915 3.631) 20.650 5.398 ( -0.840 -18.856 -1.846) 18.964 5.874 ( -1.791 -12.459 11.044) 16.745 6.260 ( -5.763 -1.428 -10.111) 11.725 6.735 ( 2.248 -2.323 12.109) 12.533 6.926 ( 10.816 -8.154 8.438) 15.958 7.692 ( 10.210 6.634 -1.906) 12.324 8.216 ( -11.089 13.765 -12.221) 21.490 8.694 ( -12.098 16.806 1.125) 20.738 9.474 ( 17.320 -34.233 3.420) 38.517 14.022 ( 9.877 -8.198 0.177) 12.837 15.083 ( 5.457 -7.862 2.622) 9.923 ======================= Grid point 92 (43/84) ======================= q-point: ( 0.44 -0.11 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 5.997 -5.997 -0.083) 8.482 2.248 ( 5.938 -5.938 -22.393) 23.916 3.061 ( 5.701 -5.701 2.369) 8.403 3.119 ( -11.979 11.979 -2.941) 17.195 3.369 ( -0.877 0.877 23.071) 23.105 3.688 ( -7.472 7.472 -5.505) 11.915 4.035 ( -10.904 10.904 17.885) 23.615 5.026 ( -5.350 5.350 -0.924) 7.622 5.161 ( -5.723 5.723 -2.254) 8.401 5.417 ( -10.648 10.648 -4.107) 15.608 5.518 ( -9.363 9.363 -3.153) 13.612 5.906 ( 3.010 -3.010 8.423) 9.437 6.001 ( -2.443 2.443 -1.038) 3.607 6.919 ( 5.943 -5.943 10.413) 13.381 7.132 ( -3.016 3.016 -15.760) 16.327 7.794 ( 0.485 -0.485 0.263) 0.734 7.978 ( 0.430 -0.430 -4.849) 4.887 8.392 ( 9.856 -9.856 7.280) 15.725 10.052 ( -28.499 28.499 -2.863) 40.405 14.223 ( -9.709 9.709 0.079) 13.731 15.210 ( -1.881 1.881 -1.198) 2.917 ======================= Grid point 95 (44/84) ======================= q-point: (-0.21 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.000 -24.629 -27.377) 36.825 1.267 ( 0.000 -25.181 -29.079) 38.467 2.023 ( 0.000 -44.679 -42.494) 61.660 2.896 ( 0.000 -7.875 0.067) 7.875 3.024 ( 0.000 -6.852 16.114) 17.511 3.570 ( -0.000 10.794 -1.399) 10.884 3.741 ( -0.000 1.007 4.225) 4.344 3.921 ( -0.000 21.916 -5.190) 22.523 4.209 ( 0.000 -14.773 2.739) 15.025 4.587 ( 0.000 -0.694 5.947) 5.988 5.065 ( 0.000 -19.909 -4.223) 20.352 5.072 ( 0.000 -3.780 -3.191) 4.947 5.851 ( 0.000 -30.414 28.771) 41.866 6.271 ( 0.000 -5.883 3.163) 6.679 7.549 ( -0.000 3.933 -0.662) 3.988 7.691 ( -0.000 2.217 20.921) 21.038 7.897 ( 0.000 -19.638 6.268) 20.614 9.141 ( -0.000 36.451 -28.956) 46.552 9.486 ( -0.000 22.898 -29.005) 36.955 13.640 ( 0.000 -1.609 -0.146) 1.616 14.295 ( 0.000 -32.095 21.272) 38.504 ======================= Grid point 99 (45/84) ======================= q-point: (-0.21 -0.12 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -6.761 -12.133 -4.310) 14.543 2.154 ( -2.785 -9.621 22.314) 24.459 2.951 ( -4.246 -19.079 -1.804) 19.629 3.263 ( -2.783 6.132 -11.154) 13.029 3.418 ( 9.610 4.915 -3.275) 11.280 3.877 ( 9.642 3.844 0.758) 10.408 4.304 ( 13.922 7.546 -10.758) 19.144 5.126 ( 4.420 12.396 1.046) 13.202 5.177 ( -2.734 9.077 4.246) 10.388 5.524 ( -5.080 18.116 3.803) 19.195 5.603 ( 5.220 -7.974 -8.916) 13.051 5.946 ( 4.284 -0.035 0.415) 4.304 6.140 ( 10.610 -11.648 1.736) 15.852 6.763 ( -8.263 -11.582 -7.059) 15.882 7.223 ( 5.341 3.986 9.442) 11.557 7.711 ( -4.353 5.977 1.048) 7.468 7.977 ( -2.362 -0.178 3.927) 4.586 8.220 ( -6.527 -4.995 -5.028) 9.635 10.626 ( 25.129 28.818 1.402) 38.261 14.434 ( 10.968 9.865 -0.238) 14.754 15.200 ( -3.156 -0.846 0.357) 3.287 ======================= Grid point 100 (46/84) ======================= q-point: (-0.21 -0.12 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -8.698 -14.237 -16.483) 23.453 1.926 ( 0.262 -8.818 25.707) 27.179 2.321 ( -6.807 -26.128 0.872) 27.014 3.165 ( -3.622 -2.830 -23.658) 24.100 3.600 ( 3.674 -2.458 15.598) 16.213 4.251 ( 7.932 14.593 -6.389) 17.796 4.746 ( 7.427 7.026 5.940) 11.825 5.239 ( -3.962 9.816 -4.324) 11.434 5.411 ( 1.721 5.005 1.347) 5.462 5.537 ( -0.919 -2.964 -2.206) 3.807 5.650 ( -0.744 2.091 -5.980) 6.378 5.952 ( -2.675 -1.612 8.873) 9.407 6.120 ( 9.166 -6.394 -0.574) 11.191 6.357 ( -7.877 -9.744 -6.751) 14.232 7.315 ( 1.700 -0.775 10.025) 10.197 7.672 ( -1.149 -3.640 -0.167) 3.821 7.923 ( -1.673 -1.022 -3.903) 4.368 8.172 ( -0.815 4.770 -0.114) 4.841 11.637 ( 10.738 30.059 0.295) 31.921 14.809 ( 9.272 4.794 0.005) 10.438 15.029 ( -7.664 -3.037 -0.303) 8.250 ======================= Grid point 101 (47/84) ======================= q-point: ( 0.79 -0.12 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 3.526 -3.526 -22.796) 23.335 1.845 ( 4.984 -4.984 28.327) 29.190 1.903 ( 11.382 -11.382 -0.080) 16.097 3.091 ( 0.867 -0.867 -25.060) 25.090 3.597 ( 2.341 -2.341 17.058) 17.376 4.556 ( -6.252 6.252 0.295) 8.846 4.832 ( -2.205 2.205 3.566) 4.737 5.333 ( -1.104 1.104 -2.829) 3.232 5.460 ( 4.763 -4.763 -0.337) 6.744 5.519 ( -2.452 2.452 -4.913) 6.013 5.637 ( -1.723 1.723 6.383) 6.832 5.899 ( 0.295 -0.295 -6.465) 6.479 6.136 ( -4.225 4.225 2.745) 6.575 6.177 ( 6.916 -6.916 -3.854) 10.512 7.317 ( 1.220 -1.220 10.718) 10.856 7.606 ( 2.066 -2.066 0.030) 2.922 7.893 ( 1.146 -1.146 -4.993) 5.249 8.229 ( -3.124 3.124 -1.437) 4.645 12.096 ( -12.792 12.792 -0.034) 18.091 14.879 ( -3.315 3.315 -0.251) 4.695 14.967 ( 4.023 -4.023 0.408) 5.704 ======================= Grid point 106 (48/84) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( -0.000 23.789 0.000) 23.789 2.363 ( -0.000 33.836 0.000) 33.836 2.831 ( 0.000 -9.259 -0.000) 9.259 2.988 ( 0.000 -11.623 -0.000) 11.623 3.508 ( -0.000 19.366 0.000) 19.366 3.528 ( -0.000 21.092 0.000) 21.092 3.693 ( 0.000 -3.900 -0.000) 3.900 4.400 ( -0.000 37.530 0.000) 37.530 4.677 ( -0.000 0.002 0.000) 0.002 4.832 ( -0.000 11.555 0.000) 11.555 5.318 ( -0.000 9.261 0.000) 9.261 5.905 ( 0.000 -9.953 -0.000) 9.953 6.029 ( -0.000 21.174 0.000) 21.174 7.077 ( -0.000 3.343 0.000) 3.343 7.227 ( 0.000 -11.022 -0.000) 11.022 7.481 ( 0.000 -2.215 -0.000) 2.215 8.081 ( 0.000 -4.655 -0.000) 4.655 8.621 ( 0.000 -15.342 -0.000) 15.342 9.378 ( -0.000 36.282 0.000) 36.282 13.748 ( -0.000 3.190 0.000) 3.190 15.175 ( -0.000 9.856 0.000) 9.856 ======================= Grid point 107 (49/84) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( -10.365 -3.268 0.000) 10.868 2.580 ( 9.203 13.639 0.000) 16.453 2.786 ( 0.132 -7.925 -0.000) 7.926 3.012 ( 1.610 15.571 0.000) 15.654 3.567 ( -13.260 10.333 0.000) 16.811 3.707 ( 8.998 4.624 -0.000) 10.116 4.058 ( 6.699 15.725 0.000) 17.092 4.805 ( 12.048 -1.429 -0.000) 12.133 4.933 ( -12.037 13.633 0.000) 18.186 5.114 ( 5.640 8.849 0.000) 10.494 5.627 ( -1.729 5.056 0.000) 5.343 5.825 ( 12.111 7.726 -0.000) 14.366 6.351 ( -2.756 12.674 0.000) 12.971 6.950 ( 2.913 -7.071 -0.000) 7.647 7.122 ( -6.782 5.807 0.000) 8.928 7.557 ( 9.590 -5.300 -0.000) 10.958 7.982 ( 3.085 -7.897 -0.000) 8.478 8.249 ( -3.986 -15.228 -0.000) 15.741 10.072 ( 0.224 28.818 0.000) 28.819 13.933 ( 11.146 4.319 -0.000) 11.954 15.290 ( -2.465 2.990 0.000) 3.875 ======================= Grid point 108 (50/84) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( -18.656 -6.763 0.000) 19.844 2.588 ( -2.848 -8.764 -0.000) 9.215 2.858 ( -2.301 6.563 0.000) 6.954 3.353 ( 15.196 6.334 -0.000) 16.464 3.428 ( -17.964 5.596 0.000) 18.816 4.210 ( -13.402 2.545 0.000) 13.641 4.221 ( 16.911 13.376 -0.000) 21.561 4.961 ( 10.388 2.532 -0.000) 10.692 5.041 ( 14.723 -3.619 -0.000) 15.161 5.379 ( 3.333 7.436 0.000) 8.149 5.453 ( -8.088 -5.861 0.000) 9.989 6.100 ( -2.486 3.130 0.000) 3.997 6.448 ( -5.310 5.570 0.000) 7.696 6.928 ( -17.814 -1.506 0.000) 17.878 7.295 ( 19.322 9.824 -0.000) 21.676 7.624 ( 6.683 -4.041 -0.000) 7.810 7.891 ( 4.808 -8.679 -0.000) 9.921 7.943 ( -3.308 -5.635 -0.000) 6.534 10.566 ( 11.554 9.580 -0.000) 15.009 14.341 ( 17.254 4.616 -0.000) 17.861 15.202 ( -5.419 -2.471 0.000) 5.956 ======================= Grid point 109 (51/84) ======================= q-point: (-0.86 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -21.532 -5.372 0.000) 22.192 2.377 ( 1.178 -9.101 -0.000) 9.177 2.804 ( -17.704 6.632 0.000) 18.906 3.044 ( -21.178 3.977 0.000) 21.548 3.835 ( 21.999 0.044 -0.000) 21.999 3.993 ( -6.306 1.168 0.000) 6.413 4.836 ( 18.326 10.370 -0.000) 21.057 5.091 ( -9.149 -6.854 0.000) 11.431 5.207 ( 9.973 -5.650 -0.000) 11.462 5.361 ( 17.180 1.793 -0.000) 17.274 5.541 ( -2.106 7.079 0.000) 7.386 6.021 ( -1.042 -6.657 -0.000) 6.738 6.314 ( -13.826 -6.675 0.000) 15.353 6.497 ( -13.313 2.353 0.000) 13.519 7.678 ( 1.968 1.487 -0.000) 2.467 7.750 ( 3.634 7.913 0.000) 8.708 7.832 ( 7.440 -8.810 -0.000) 11.531 7.852 ( -4.824 3.182 0.000) 5.779 10.984 ( 29.525 -10.823 -0.000) 31.446 14.651 ( 11.600 -7.750 -0.000) 13.950 15.096 ( -3.295 5.026 0.000) 6.010 ======================= Grid point 112 (52/84) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -9.655 9.655 0.000) 13.655 2.292 ( 6.059 -6.059 -0.000) 8.569 2.571 ( -17.702 17.702 0.000) 25.034 2.923 ( -9.806 9.806 0.000) 13.868 3.962 ( -4.402 4.402 0.000) 6.226 4.095 ( 15.256 -15.256 -0.000) 21.575 4.887 ( 0.174 -0.174 -0.000) 0.246 5.201 ( 3.211 -3.211 -0.000) 4.540 5.280 ( 6.468 -6.468 -0.000) 9.147 5.576 ( -3.911 3.911 0.000) 5.531 5.665 ( 3.280 -3.280 -0.000) 4.639 5.843 ( 10.365 -10.365 -0.000) 14.658 5.948 ( -6.271 6.271 0.000) 8.869 6.423 ( -6.224 6.224 0.000) 8.803 7.728 ( -3.044 3.044 0.000) 4.305 7.784 ( -4.956 4.956 0.000) 7.009 7.838 ( -5.762 5.762 0.000) 8.148 7.876 ( 9.386 -9.386 -0.000) 13.274 11.205 ( 28.236 -28.236 -0.000) 39.931 14.629 ( 8.586 -8.586 -0.000) 12.143 15.165 ( -3.538 3.538 0.000) 5.003 ======================= Grid point 122 (53/84) ======================= q-point: (-0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( 0.000 -6.278 12.118) 13.647 2.556 ( 0.000 -2.290 4.080) 4.679 2.822 ( 0.000 -9.553 -13.332) 16.401 3.390 ( -0.000 1.759 9.451) 9.613 3.437 ( 0.000 -5.188 -18.136) 18.864 3.875 ( 0.000 -15.003 0.353) 15.007 4.324 ( -0.000 1.720 15.792) 15.885 4.492 ( 0.000 -11.148 -12.569) 16.800 4.575 ( 0.000 -2.078 2.320) 3.115 5.515 ( 0.000 -24.459 -14.561) 28.465 5.550 ( 0.000 -8.372 -0.831) 8.413 6.119 ( 0.000 -6.102 -1.304) 6.240 6.628 ( 0.000 -16.913 0.372) 16.917 6.788 ( 0.000 -4.430 7.434) 8.654 6.848 ( 0.000 -2.214 16.084) 16.236 7.004 ( -0.000 12.147 -0.465) 12.156 8.003 ( -0.000 18.686 -12.885) 22.697 8.578 ( -0.000 17.836 2.349) 17.990 10.060 ( 0.000 -32.377 0.371) 32.379 13.808 ( 0.000 -2.460 -0.013) 2.460 15.188 ( 0.000 -7.852 3.388) 8.552 ======================= Grid point 123 (54/84) ======================= q-point: (-0.52 -0.15 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( -1.768 -1.763 10.638) 10.927 2.368 ( -10.280 -4.873 -1.811) 11.520 2.737 ( 9.342 -6.118 -7.756) 13.597 3.260 ( -2.385 -11.284 5.959) 12.982 3.392 ( 2.485 -11.245 -7.548) 13.769 3.605 ( -0.080 -0.992 -6.489) 6.565 4.346 ( 11.128 -11.100 -5.624) 16.693 4.488 ( 12.708 -4.102 7.152) 15.148 4.655 ( 10.397 -3.214 1.754) 11.023 4.802 ( -0.916 -23.396 -18.036) 29.555 5.413 ( 0.859 -15.645 -2.340) 15.843 5.905 ( -1.291 -15.961 8.488) 18.124 6.315 ( 0.880 -9.718 -6.783) 11.884 6.623 ( 2.404 -9.380 5.592) 11.182 6.860 ( -0.552 2.434 22.016) 22.157 7.425 ( 13.895 8.697 -0.818) 16.413 8.384 ( -5.001 20.955 -14.298) 25.857 8.901 ( -7.530 19.413 -1.276) 20.861 9.297 ( 1.714 -38.196 2.120) 38.293 13.835 ( 7.652 -4.790 0.107) 9.028 14.989 ( 3.360 -13.092 4.515) 14.251 ======================= Grid point 124 (55/84) ======================= q-point: (-0.52 -0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 0.323 -0.323 -2.017) 2.068 2.152 ( -6.482 6.482 6.892) 11.468 2.849 ( 3.268 -3.268 -2.886) 5.449 2.995 ( 11.770 -11.770 -5.625) 17.570 3.219 ( 3.502 -3.502 10.413) 11.531 3.722 ( 2.932 -2.932 -13.500) 14.122 4.300 ( 7.168 -7.168 -31.211) 32.816 4.507 ( 26.912 -26.912 -0.753) 38.067 4.667 ( 9.517 -9.517 9.694) 16.587 4.824 ( 6.730 -6.730 1.816) 9.689 5.195 ( 3.170 -3.170 -0.709) 4.539 5.630 ( 9.106 -9.106 11.044) 16.964 6.232 ( 3.330 -3.330 -9.054) 10.205 6.556 ( 12.135 -12.135 6.323) 18.289 6.885 ( -2.281 2.281 22.172) 22.405 7.753 ( 2.334 -2.334 0.172) 3.305 8.488 ( -11.141 11.141 -19.229) 24.860 8.865 ( 18.985 -18.985 6.665) 27.664 9.053 ( -15.825 15.825 -3.224) 22.610 13.868 ( 6.860 -6.860 0.359) 9.708 14.874 ( 11.806 -11.806 4.497) 17.291 ======================= Grid point 133 (56/84) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -0.000 -0.000 -37.055) 37.055 0.866 ( -0.000 -0.000 -37.055) 37.055 1.523 ( -0.000 -0.000 -65.873) 65.873 2.816 ( -0.000 -0.000 -0.372) 0.372 2.816 ( -0.000 -0.000 -0.372) 0.372 3.751 ( 0.000 0.000 4.301) 4.301 3.751 ( 0.000 0.000 4.301) 4.301 3.957 ( 0.000 0.000 0.212) 0.212 4.579 ( 0.000 0.000 6.198) 6.198 4.579 ( 0.000 0.000 6.198) 6.198 4.872 ( 0.000 0.000 4.351) 4.351 5.033 ( -0.000 -0.000 -3.421) 3.421 5.033 ( -0.000 -0.000 -3.421) 3.421 6.251 ( 0.000 0.000 3.743) 3.743 7.589 ( -0.000 -0.000 -0.672) 0.672 7.589 ( -0.000 -0.000 -0.672) 0.672 7.787 ( 0.000 0.000 31.687) 31.687 9.433 ( -0.000 -0.000 -17.476) 17.476 10.313 ( -0.000 -0.000 -0.950) 0.950 13.623 ( -0.000 -0.000 -0.164) 0.164 13.623 ( -0.000 -0.000 -0.164) 0.164 ======================= Grid point 137 (57/84) ======================= q-point: (-0.17 -0.17 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -11.333 -11.333 -11.732) 19.863 1.987 ( -6.078 -6.078 25.848) 27.239 2.570 ( -16.637 -16.637 0.304) 23.530 3.262 ( -4.713 -4.713 -24.891) 25.768 3.512 ( 4.823 4.823 14.624) 16.136 4.042 ( 11.010 11.010 -7.299) 17.196 4.526 ( 12.337 12.337 -0.410) 17.451 5.299 ( 4.600 4.600 2.676) 7.034 5.383 ( 7.058 7.058 0.720) 10.008 5.427 ( -4.723 -4.723 -11.624) 13.406 5.857 ( 6.891 6.891 1.090) 9.806 5.868 ( -6.765 -6.765 1.967) 9.767 5.977 ( 1.690 1.690 6.410) 6.841 6.541 ( -9.961 -9.961 -8.007) 16.203 7.278 ( 2.008 2.008 9.055) 9.489 7.720 ( -2.859 -2.859 -0.206) 4.049 7.969 ( -1.754 -1.754 -1.452) 2.874 8.170 ( 0.106 0.106 0.191) 0.242 11.231 ( 27.279 27.279 0.816) 38.587 14.618 ( 8.854 8.854 -0.280) 12.525 15.156 ( -4.088 -4.088 -0.250) 5.787 ======================= Grid point 138 (58/84) ======================= q-point: (-0.17 -0.17 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -8.174 -8.174 -21.667) 24.558 1.802 ( -2.482 -2.482 25.253) 25.496 1.916 ( -11.416 -11.416 3.859) 16.600 3.106 ( -2.205 -2.205 -25.635) 25.824 3.573 ( -0.021 -0.021 16.963) 16.963 4.513 ( 9.375 9.375 -3.290) 13.660 4.839 ( 1.863 1.863 4.685) 5.375 5.395 ( 1.001 1.001 2.513) 2.884 5.437 ( 2.266 2.266 -9.735) 10.249 5.469 ( -5.277 -5.277 -0.722) 7.498 5.632 ( 3.477 3.477 4.122) 6.416 5.966 ( -4.177 -4.177 -0.897) 5.975 6.065 ( 2.953 2.953 -3.002) 5.143 6.216 ( -3.971 -3.971 -0.630) 5.651 7.305 ( -0.041 -0.041 9.847) 9.847 7.605 ( -1.999 -1.999 -0.029) 2.828 7.893 ( -1.080 -1.080 -5.041) 5.268 8.245 ( 1.595 1.595 -0.103) 2.258 12.098 ( 12.602 12.602 0.128) 17.822 14.885 ( 3.601 3.601 0.251) 5.099 14.957 ( -3.967 -3.967 -0.409) 5.625 ======================= Grid point 144 (59/84) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( -0.000 17.624 0.000) 17.624 2.635 ( 0.000 -5.949 -0.000) 5.949 2.774 ( 0.000 -8.743 -0.000) 8.743 3.040 ( -0.000 26.722 0.000) 26.722 3.597 ( 0.000 -5.503 -0.000) 5.503 3.788 ( -0.000 7.626 0.000) 7.626 3.881 ( -0.000 15.902 0.000) 15.902 4.670 ( 0.000 -0.694 -0.000) 0.694 5.054 ( -0.000 10.824 0.000) 10.824 5.193 ( -0.000 33.916 0.000) 33.916 5.516 ( -0.000 9.740 0.000) 9.740 5.691 ( 0.000 -8.547 -0.000) 8.547 6.379 ( -0.000 12.812 0.000) 12.812 6.987 ( 0.000 -11.851 -0.000) 11.851 7.192 ( -0.000 7.607 0.000) 7.607 7.402 ( 0.000 -5.680 -0.000) 5.680 7.954 ( 0.000 -7.102 -0.000) 7.102 8.292 ( 0.000 -16.272 -0.000) 16.272 10.086 ( -0.000 30.508 0.000) 30.508 13.808 ( -0.000 2.501 0.000) 2.501 15.319 ( -0.000 3.980 0.000) 3.980 ======================= Grid point 145 (60/84) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -7.280 -8.730 -0.000) 11.367 2.656 ( -1.596 -5.190 -0.000) 5.430 2.829 ( 3.578 10.768 0.000) 11.347 3.213 ( -4.588 3.810 0.000) 5.964 3.724 ( -11.714 5.027 0.000) 12.747 3.868 ( 17.919 10.048 -0.000) 20.544 4.268 ( 8.314 4.309 -0.000) 9.364 4.766 ( 10.870 -2.329 -0.000) 11.117 5.036 ( -16.734 -3.553 0.000) 17.107 5.322 ( 2.113 11.866 0.000) 12.052 5.595 ( -5.766 -1.035 0.000) 5.858 6.123 ( 3.346 11.643 0.000) 12.114 6.531 ( -2.712 5.290 0.000) 5.944 6.897 ( 14.614 3.643 -0.000) 15.061 7.219 ( -10.122 0.885 0.000) 10.161 7.387 ( 14.139 -13.103 -0.000) 19.276 7.852 ( 0.001 -2.451 -0.000) 2.451 7.997 ( -1.908 -6.790 -0.000) 7.053 10.497 ( -2.131 11.188 0.000) 11.389 14.001 ( 14.079 1.980 -0.000) 14.218 15.301 ( -3.814 -1.455 0.000) 4.082 ======================= Grid point 146 (61/84) ======================= q-point: (-0.82 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( -17.447 -7.195 0.000) 18.872 2.404 ( -4.779 -9.071 -0.000) 10.253 2.996 ( -3.914 6.266 0.000) 7.388 3.415 ( 17.632 -0.683 -0.000) 17.645 3.510 ( -19.314 2.245 0.000) 19.444 4.148 ( -8.737 -6.980 0.000) 11.183 4.450 ( 19.178 9.058 -0.000) 21.210 4.963 ( 13.111 -3.567 -0.000) 13.588 4.990 ( 15.048 -0.169 -0.000) 15.049 5.321 ( -11.349 -7.290 0.000) 13.488 5.573 ( -1.053 10.489 0.000) 10.542 6.087 ( -5.265 -4.310 0.000) 6.804 6.499 ( -5.804 -0.687 0.000) 5.845 6.818 ( -15.526 -8.726 0.000) 17.810 7.405 ( 19.836 -10.425 -0.000) 22.408 7.526 ( 16.303 3.795 -0.000) 16.739 7.863 ( -3.389 7.560 0.000) 8.285 7.959 ( -5.402 7.340 0.000) 9.113 10.551 ( 11.210 -11.260 -0.000) 15.888 14.345 ( 17.419 -4.382 -0.000) 17.962 15.174 ( -4.123 -0.097 0.000) 4.124 ======================= Grid point 149 (62/84) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -17.296 1.873 0.000) 17.397 2.198 ( 2.553 -7.981 -0.000) 8.379 2.950 ( -14.767 7.807 0.000) 16.704 3.124 ( -13.208 2.805 0.000) 13.502 3.715 ( 20.397 -11.243 -0.000) 23.291 4.028 ( -1.304 2.549 0.000) 2.863 4.954 ( -6.791 -6.251 0.000) 9.230 4.989 ( 17.297 4.086 -0.000) 17.773 5.115 ( 8.159 -3.684 -0.000) 8.952 5.379 ( 20.340 0.473 -0.000) 20.345 5.662 ( -4.192 2.581 0.000) 4.923 5.798 ( -2.674 -15.497 -0.000) 15.726 6.176 ( -13.327 -3.767 0.000) 13.849 6.542 ( -5.529 1.637 0.000) 5.766 7.550 ( 18.083 -13.271 -0.000) 22.430 7.753 ( 1.653 3.116 0.000) 3.527 7.975 ( -8.388 10.771 0.000) 13.652 7.999 ( -9.642 10.897 0.000) 14.550 10.582 ( 29.600 -27.249 -0.000) 40.233 14.443 ( 10.211 -10.963 -0.000) 14.982 15.188 ( 0.776 2.265 0.000) 2.394 ======================= Grid point 161 (63/84) ======================= q-point: (-0.47 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 0.000 -3.672 10.976) 11.575 2.539 ( -0.000 1.558 3.672) 3.989 2.566 ( 0.000 -15.505 -18.719) 24.306 3.327 ( 0.000 -11.039 11.913) 16.242 3.330 ( 0.000 -4.142 -16.610) 17.119 3.626 ( 0.000 -5.059 -0.019) 5.059 4.225 ( 0.000 -16.685 -4.020) 17.163 4.331 ( 0.000 -1.546 9.212) 9.340 4.530 ( 0.000 -2.265 3.635) 4.283 4.839 ( 0.000 -35.638 -26.139) 44.196 5.381 ( 0.000 -7.865 -1.428) 7.994 5.922 ( 0.000 -17.281 6.805) 18.573 6.294 ( 0.000 -14.535 -2.352) 14.724 6.634 ( 0.000 -9.929 5.660) 11.429 6.869 ( -0.000 3.452 23.211) 23.466 7.248 ( -0.000 11.145 -0.572) 11.160 8.431 ( -0.000 23.152 -14.624) 27.384 8.981 ( -0.000 19.422 -2.428) 19.573 9.299 ( 0.000 -38.136 1.076) 38.151 13.749 ( 0.000 -3.107 -0.048) 3.107 14.954 ( 0.000 -15.422 5.439) 16.353 ======================= Grid point 162 (64/84) ======================= q-point: (-0.47 -0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 0.794 -0.954 -6.234) 6.357 2.253 ( 0.175 -7.185 -10.892) 13.049 2.683 ( 7.341 0.653 -2.531) 7.793 2.972 ( -5.936 -10.704 2.099) 12.419 3.217 ( -2.265 -7.989 9.688) 12.760 3.629 ( 3.967 1.208 -8.528) 9.483 3.977 ( 21.149 -26.640 -3.472) 34.191 4.220 ( 1.773 -14.023 -30.959) 34.033 4.445 ( 10.570 -8.568 8.661) 16.129 4.639 ( 10.789 -2.637 2.759) 11.444 5.199 ( -2.472 -6.546 -1.889) 7.248 5.514 ( 2.893 -19.373 9.730) 21.872 6.070 ( 10.676 -16.137 2.505) 19.510 6.411 ( 1.603 -10.023 2.213) 10.389 6.940 ( -2.330 4.620 24.247) 24.793 7.587 ( 11.274 6.513 -0.117) 13.020 8.500 ( 3.947 -33.789 0.776) 34.028 8.847 ( -9.289 22.923 -13.150) 28.012 9.349 ( -11.386 21.228 -7.980) 25.376 13.745 ( 4.968 -3.926 0.175) 6.334 14.648 ( 9.045 -19.853 6.838) 22.863 ======================= Grid point 183 (65/84) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.470 ( 0.000 -10.011 -0.000) 10.011 2.649 ( 0.000 -3.765 -0.000) 3.765 2.780 ( -0.000 12.952 0.000) 12.952 3.469 ( 0.000 -6.941 -0.000) 6.941 3.510 ( -0.000 18.637 0.000) 18.637 3.888 ( -0.000 2.345 0.000) 2.345 4.111 ( -0.000 5.732 0.000) 5.732 4.647 ( 0.000 -1.625 -0.000) 1.625 5.295 ( 0.000 -13.905 -0.000) 13.905 5.299 ( -0.000 13.445 0.000) 13.445 5.686 ( -0.000 5.571 0.000) 5.571 5.982 ( -0.000 26.238 0.000) 26.238 6.558 ( -0.000 5.198 0.000) 5.198 6.789 ( 0.000 -5.883 -0.000) 5.883 7.198 ( 0.000 -15.589 -0.000) 15.589 7.325 ( -0.000 1.898 0.000) 1.898 7.855 ( 0.000 -0.794 -0.000) 0.794 8.017 ( 0.000 -7.339 -0.000) 7.339 10.538 ( -0.000 12.026 0.000) 12.026 13.844 ( -0.000 0.942 0.000) 0.942 15.342 ( 0.000 -1.314 -0.000) 1.314 ======================= Grid point 184 (66/84) ======================= q-point: (-0.77 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -5.002 -10.302 -0.000) 11.453 2.551 ( -5.563 -5.344 0.000) 7.714 3.017 ( 0.893 7.397 0.000) 7.451 3.212 ( -0.519 -3.049 -0.000) 3.093 3.776 ( -8.352 0.264 0.000) 8.356 4.063 ( 18.168 8.475 -0.000) 20.048 4.216 ( 5.177 -9.328 -0.000) 10.668 4.714 ( 9.955 -2.603 -0.000) 10.290 4.880 ( -5.359 -9.430 -0.000) 10.847 5.555 ( -10.923 -4.488 0.000) 11.809 5.586 ( -0.319 12.993 0.000) 12.997 6.230 ( -8.371 -0.818 0.000) 8.411 6.583 ( -2.634 0.079 0.000) 2.636 6.996 ( 18.328 -12.269 -0.000) 22.056 7.070 ( -8.517 -14.184 -0.000) 16.545 7.103 ( 21.972 2.939 -0.000) 22.168 7.923 ( -2.209 9.139 0.000) 9.403 8.059 ( -3.940 11.891 0.000) 12.527 10.490 ( -2.510 -12.034 -0.000) 12.293 14.002 ( 14.165 -1.941 -0.000) 14.297 15.249 ( -2.864 -3.441 -0.000) 4.477 ======================= Grid point 187 (67/84) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( -13.075 -3.822 0.000) 13.622 2.230 ( -7.234 -7.564 -0.000) 10.466 3.087 ( -2.452 2.285 0.000) 3.351 3.319 ( 16.909 -8.419 -0.000) 18.889 3.502 ( -18.498 -3.887 0.000) 18.902 4.006 ( 3.087 -5.042 -0.000) 5.912 4.597 ( 19.986 5.209 -0.000) 20.654 4.906 ( 11.951 -1.937 -0.000) 12.107 4.934 ( 18.129 -5.802 -0.000) 19.035 5.171 ( -10.763 -6.308 0.000) 12.475 5.736 ( -2.958 2.833 0.000) 4.096 5.887 ( -5.829 -16.113 -0.000) 17.135 6.416 ( -9.109 -5.883 0.000) 10.843 6.656 ( -5.773 -5.453 0.000) 7.941 7.124 ( 22.766 -14.074 -0.000) 26.765 7.614 ( 12.774 4.216 -0.000) 13.452 8.119 ( -5.412 15.146 0.000) 16.084 8.214 ( -10.755 16.715 0.000) 19.876 10.126 ( 13.003 -29.188 -0.000) 31.953 14.199 ( 13.457 -8.733 -0.000) 16.042 15.162 ( 1.187 -2.279 -0.000) 2.569 ======================= Grid point 189 (68/84) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( -10.322 10.322 0.000) 14.597 2.072 ( 3.617 -3.617 -0.000) 5.115 3.128 ( -7.621 7.621 0.000) 10.778 3.140 ( -0.988 0.988 0.000) 1.397 3.418 ( 16.486 -16.486 -0.000) 23.315 4.065 ( 0.605 -0.605 -0.000) 0.856 4.861 ( 2.169 -2.169 -0.000) 3.067 4.937 ( 9.663 -9.663 -0.000) 13.665 5.042 ( 4.898 -4.898 -0.000) 6.927 5.382 ( 11.222 -11.222 -0.000) 15.870 5.420 ( 8.834 -8.834 -0.000) 12.493 5.634 ( 2.735 -2.735 -0.000) 3.867 6.222 ( -6.912 6.912 0.000) 9.774 6.566 ( -0.833 0.833 0.000) 1.177 7.232 ( 17.974 -17.974 -0.000) 25.419 7.804 ( -0.291 0.291 0.000) 0.411 8.205 ( -11.779 11.779 0.000) 16.658 8.278 ( -15.776 15.776 0.000) 22.311 9.955 ( 31.231 -31.231 -0.000) 44.167 14.226 ( 10.233 -10.233 -0.000) 14.472 15.168 ( 3.962 -3.962 -0.000) 5.603 ======================= Grid point 201 (69/84) ======================= q-point: (-0.42 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 0.000 -0.878 -5.128) 5.203 2.192 ( 0.000 -20.390 -22.759) 30.557 2.647 ( -0.000 8.811 -2.615) 9.191 3.047 ( 0.000 -12.777 7.925) 15.036 3.254 ( 0.000 -8.289 2.939) 8.794 3.612 ( -0.000 0.999 3.592) 3.728 3.733 ( 0.000 -24.711 -9.719) 26.554 4.200 ( 0.000 -12.414 -25.945) 28.762 4.333 ( 0.000 -11.122 0.711) 11.145 4.486 ( 0.000 -1.915 4.510) 4.900 5.236 ( 0.000 -6.178 -1.874) 6.456 5.488 ( 0.000 -22.487 8.683) 24.105 5.940 ( 0.000 -21.446 7.179) 22.616 6.409 ( 0.000 -11.424 2.396) 11.673 6.965 ( -0.000 5.127 24.774) 25.299 7.444 ( -0.000 7.848 -0.623) 7.873 8.466 ( 0.000 -36.119 3.536) 36.292 8.960 ( -0.000 27.845 -15.761) 31.996 9.473 ( -0.000 23.689 -9.965) 25.699 13.688 ( 0.000 -2.734 -0.099) 2.736 14.549 ( 0.000 -24.176 7.982) 25.460 ======================= Grid point 202 (70/84) ======================= q-point: (-0.42 -0.24 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 6.228 -6.228 -26.211) 27.652 2.031 ( 14.710 -14.710 -21.392) 29.840 2.691 ( -2.323 2.323 8.442) 9.059 2.955 ( 0.036 -0.036 -0.362) 0.365 2.984 ( 9.547 -9.547 -0.800) 13.525 3.617 ( 4.541 -4.541 -5.384) 8.380 3.621 ( 1.484 -1.484 -5.183) 5.592 4.057 ( 1.408 -1.408 -20.574) 20.670 4.243 ( 10.392 -10.392 6.733) 16.166 4.562 ( 5.405 -5.405 3.873) 8.569 5.121 ( 1.031 -1.031 -2.190) 2.631 5.186 ( 11.572 -11.572 7.816) 18.136 5.687 ( 19.053 -19.053 9.913) 28.711 6.251 ( 5.242 -5.242 2.198) 7.732 7.022 ( -3.007 3.007 25.259) 25.614 7.652 ( 2.128 -2.128 -0.060) 3.009 7.958 ( 15.757 -15.757 2.172) 22.389 9.305 ( -19.097 19.097 -11.460) 29.337 9.760 ( -17.878 17.878 -13.827) 28.817 13.677 ( 2.677 -2.677 0.102) 3.788 14.223 ( 19.451 -19.451 8.207) 28.706 ======================= Grid point 223 (71/84) ======================= q-point: (-0.73 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( 0.000 -10.964 -0.000) 10.964 2.581 ( 0.000 -3.520 -0.000) 3.520 3.000 ( -0.000 8.467 0.000) 8.467 3.316 ( 0.000 -7.960 -0.000) 7.960 3.812 ( -0.000 11.587 0.000) 11.587 3.884 ( 0.000 -2.817 -0.000) 2.817 4.100 ( 0.000 -6.642 -0.000) 6.642 4.604 ( 0.000 -2.492 -0.000) 2.492 4.981 ( 0.000 -15.683 -0.000) 15.683 5.589 ( -0.000 13.904 0.000) 13.904 5.698 ( 0.000 -4.273 -0.000) 4.273 6.360 ( -0.000 6.527 0.000) 6.527 6.610 ( -0.000 0.096 0.000) 0.096 6.787 ( 0.000 -21.153 -0.000) 21.153 6.799 ( -0.000 6.787 0.000) 6.787 7.157 ( 0.000 -16.116 -0.000) 16.116 7.946 ( -0.000 9.486 0.000) 9.486 8.102 ( -0.000 13.847 0.000) 13.847 10.536 ( 0.000 -12.485 -0.000) 12.485 13.844 ( 0.000 -0.935 -0.000) 0.935 15.280 ( 0.000 -4.587 -0.000) 4.587 ======================= Grid point 226 (72/84) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -3.412 -7.637 -0.000) 8.365 2.441 ( -8.367 -4.928 0.000) 9.711 3.106 ( 1.941 -6.930 -0.000) 7.197 3.111 ( -0.254 1.068 0.000) 1.097 3.748 ( -4.655 -3.075 0.000) 5.579 3.928 ( 4.119 -16.805 -0.000) 17.303 4.211 ( 16.690 5.934 -0.000) 17.713 4.664 ( 10.306 -2.120 -0.000) 10.522 4.679 ( 4.759 -10.632 -0.000) 11.648 5.413 ( -11.356 -8.660 0.000) 14.281 5.781 ( -1.417 3.201 0.000) 3.501 6.011 ( -4.736 -21.315 -0.000) 21.835 6.538 ( -3.314 -3.867 -0.000) 5.093 6.698 ( 15.606 -11.165 -0.000) 19.188 6.767 ( -4.372 -12.497 -0.000) 13.240 7.264 ( 18.942 8.004 -0.000) 20.563 8.198 ( -2.494 16.857 0.000) 17.041 8.406 ( -7.257 20.950 0.000) 22.171 10.029 ( -0.982 -31.757 -0.000) 31.772 13.932 ( 11.089 -4.500 -0.000) 11.968 15.148 ( 0.247 -7.108 -0.000) 7.112 ======================= Grid point 228 (73/84) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -6.991 4.908 0.000) 8.542 2.113 ( -10.001 -3.450 0.000) 10.580 3.094 ( 2.702 -1.065 -0.000) 2.904 3.101 ( 12.972 -11.692 -0.000) 17.463 3.339 ( -9.932 -11.281 -0.000) 15.030 3.962 ( 9.042 -0.673 -0.000) 9.067 4.641 ( 17.647 -1.536 -0.000) 17.714 4.754 ( 15.485 -11.344 -0.000) 19.195 4.877 ( 10.813 -1.448 -0.000) 10.909 5.078 ( 1.013 -3.972 -0.000) 4.099 5.464 ( -3.574 -22.121 -0.000) 22.407 5.609 ( 0.005 -13.683 -0.000) 13.683 6.384 ( -7.763 2.763 0.000) 8.240 6.580 ( -0.509 -2.603 -0.000) 2.653 6.821 ( 21.304 -16.468 -0.000) 26.927 7.710 ( 10.097 4.673 -0.000) 11.126 8.437 ( -9.993 15.686 0.000) 18.599 8.611 ( -15.973 21.523 0.000) 26.802 9.434 ( 17.168 -36.098 -0.000) 39.973 14.020 ( 9.955 -8.347 -0.000) 12.991 15.052 ( 6.542 -8.692 -0.000) 10.879 ======================= Grid point 242 (74/84) ======================= q-point: (-0.38 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 0.000 -16.472 -25.934) 30.723 1.913 ( 0.000 -16.679 -27.236) 31.937 2.752 ( 0.000 -4.189 10.868) 11.647 2.852 ( 0.000 -6.265 4.776) 7.878 2.947 ( 0.000 -3.606 -30.866) 31.076 3.608 ( -0.000 1.752 -1.766) 2.488 3.631 ( -0.000 0.645 4.654) 4.698 4.055 ( -0.000 0.036 -9.510) 9.511 4.160 ( 0.000 -2.332 -2.299) 3.275 4.455 ( 0.000 -1.101 4.949) 5.070 5.068 ( 0.000 -17.963 7.059) 19.300 5.136 ( 0.000 -3.464 -2.126) 4.064 5.438 ( 0.000 -25.944 9.530) 27.638 6.199 ( 0.000 -8.190 4.979) 9.585 7.054 ( -0.000 3.168 25.736) 25.930 7.565 ( -0.000 3.958 -0.653) 4.011 7.849 ( 0.000 -22.613 1.537) 22.665 9.516 ( -0.000 22.697 -9.567) 24.631 9.978 ( -0.000 25.773 -13.115) 28.918 13.643 ( 0.000 -1.566 -0.146) 1.573 13.993 ( 0.000 -28.112 7.113) 28.998 ======================= Grid point 264 (75/84) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 0.000 -8.324 -0.000) 8.324 2.505 ( 0.000 -3.278 -0.000) 3.278 3.111 ( -0.000 1.449 0.000) 1.449 3.149 ( 0.000 -8.306 -0.000) 8.306 3.774 ( 0.000 -7.718 -0.000) 7.718 3.870 ( 0.000 -14.225 -0.000) 14.225 4.007 ( -0.000 7.861 0.000) 7.861 4.547 ( 0.000 -2.989 -0.000) 2.989 4.663 ( 0.000 -15.918 -0.000) 15.918 5.560 ( 0.000 -8.010 -0.000) 8.010 5.795 ( -0.000 3.344 0.000) 3.344 6.030 ( 0.000 -30.505 -0.000) 30.505 6.570 ( 0.000 -3.334 -0.000) 3.334 6.576 ( 0.000 -6.334 -0.000) 6.334 6.814 ( 0.000 -14.571 -0.000) 14.571 7.010 ( -0.000 12.245 0.000) 12.245 8.224 ( -0.000 16.999 0.000) 16.999 8.484 ( -0.000 22.448 0.000) 22.448 10.057 ( 0.000 -32.855 -0.000) 32.855 13.808 ( 0.000 -2.446 -0.000) 2.446 15.147 ( 0.000 -9.005 -0.000) 9.005 ======================= Grid point 266 (76/84) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( -1.386 1.019 0.000) 1.720 2.384 ( -11.638 0.250 0.000) 11.640 2.952 ( 0.850 -7.277 -0.000) 7.327 3.033 ( 3.215 -9.117 -0.000) 9.667 3.502 ( -5.420 -18.611 -0.000) 19.384 3.756 ( 9.339 -1.132 -0.000) 9.408 4.296 ( 14.196 2.001 -0.000) 14.337 4.412 ( 12.606 -16.604 -0.000) 20.847 4.631 ( 11.841 -1.150 -0.000) 11.897 5.207 ( -9.165 -12.419 -0.000) 15.435 5.511 ( 0.790 -22.356 -0.000) 22.370 5.614 ( -0.225 -18.602 -0.000) 18.603 6.444 ( 12.842 -15.715 -0.000) 20.295 6.513 ( -4.485 1.107 0.000) 4.619 6.588 ( -0.304 -5.378 -0.000) 5.387 7.432 ( 14.437 8.375 -0.000) 16.690 8.577 ( -3.631 19.481 0.000) 19.816 8.889 ( -10.272 25.892 0.000) 27.855 9.273 ( 0.726 -39.689 -0.000) 39.695 13.834 ( 7.521 -4.844 -0.000) 8.946 14.934 ( 4.330 -14.195 -0.000) 14.841 ======================= Grid point 268 (77/84) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( -10.142 10.142 0.000) 14.343 2.097 ( -5.605 5.605 0.000) 7.926 2.902 ( 6.147 -6.147 -0.000) 8.693 3.068 ( 11.043 -11.043 -0.000) 15.616 3.079 ( 3.531 -3.531 -0.000) 4.994 3.908 ( 5.451 -5.451 -0.000) 7.709 4.429 ( 21.842 -21.842 -0.000) 30.890 4.522 ( 10.115 -10.115 -0.000) 14.305 4.803 ( 6.789 -6.789 -0.000) 9.601 4.947 ( 6.176 -6.176 -0.000) 8.734 5.202 ( 2.328 -2.328 -0.000) 3.292 5.319 ( 12.010 -12.010 -0.000) 16.984 6.426 ( 0.533 -0.533 -0.000) 0.753 6.438 ( 20.493 -20.493 -0.000) 28.981 6.572 ( -2.537 2.537 0.000) 3.588 7.751 ( 2.448 -2.448 -0.000) 3.461 8.743 ( -3.354 3.354 0.000) 4.743 8.781 ( 13.902 -13.902 -0.000) 19.661 9.060 ( -21.385 21.385 0.000) 30.242 13.864 ( 6.886 -6.886 -0.000) 9.738 14.821 ( 13.071 -13.071 -0.000) 18.485 ======================= Grid point 284 (78/84) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -0.000 -0.000 -27.964) 27.964 1.609 ( -0.000 -0.000 -27.964) 27.964 2.788 ( 0.000 0.000 3.577) 3.577 2.788 ( 0.000 0.000 3.577) 3.577 2.868 ( -0.000 -0.000 -51.637) 51.637 3.637 ( 0.000 0.000 4.905) 4.905 3.637 ( 0.000 0.000 4.905) 4.905 3.951 ( 0.000 0.000 0.212) 0.212 4.443 ( 0.000 0.000 5.068) 5.068 4.443 ( 0.000 0.000 5.068) 5.068 4.746 ( 0.000 0.000 6.618) 6.618 5.100 ( -0.000 -0.000 -2.201) 2.201 5.100 ( -0.000 -0.000 -2.201) 2.201 6.110 ( 0.000 0.000 9.209) 9.209 7.087 ( 0.000 0.000 26.289) 26.289 7.606 ( -0.000 -0.000 -0.663) 0.663 7.606 ( -0.000 -0.000 -0.663) 0.663 9.755 ( -0.000 -0.000 -10.290) 10.290 10.336 ( -0.000 -0.000 -0.886) 0.886 13.627 ( -0.000 -0.000 -0.164) 0.164 13.627 ( -0.000 -0.000 -0.164) 0.164 ======================= Grid point 306 (79/84) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 0.000 -0.474 -0.000) 0.474 2.501 ( -0.000 4.678 0.000) 4.678 2.983 ( 0.000 -7.749 -0.000) 7.749 2.989 ( 0.000 -14.779 -0.000) 14.779 3.574 ( 0.000 -12.201 -0.000) 12.201 3.630 ( 0.000 -6.832 -0.000) 6.832 4.138 ( -0.000 4.771 0.000) 4.771 4.290 ( 0.000 -21.513 -0.000) 21.513 4.486 ( 0.000 -2.925 -0.000) 2.925 5.398 ( 0.000 -7.570 -0.000) 7.570 5.399 ( 0.000 -28.376 -0.000) 28.376 5.616 ( 0.000 -20.041 -0.000) 20.041 6.331 ( 0.000 -17.871 -0.000) 17.871 6.559 ( -0.000 2.066 0.000) 2.066 6.592 ( 0.000 -7.744 -0.000) 7.744 7.255 ( -0.000 11.187 0.000) 11.187 8.609 ( -0.000 19.318 0.000) 19.318 8.999 ( -0.000 27.608 0.000) 27.608 9.285 ( 0.000 -39.212 -0.000) 39.212 13.750 ( 0.000 -3.079 -0.000) 3.079 14.889 ( 0.000 -16.697 -0.000) 16.697 ======================= Grid point 308 (80/84) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 0.982 13.818 0.000) 13.852 2.449 ( -19.150 3.960 0.000) 19.555 2.755 ( 14.920 -16.634 -0.000) 22.345 2.876 ( -1.653 2.757 0.000) 3.214 3.116 ( -3.798 -20.453 -0.000) 20.803 3.739 ( 10.896 -1.542 -0.000) 11.004 3.993 ( 15.726 -22.078 -0.000) 27.106 4.281 ( 10.471 -3.681 -0.000) 11.099 4.603 ( 11.729 -2.222 -0.000) 11.937 4.916 ( -1.423 -12.785 -0.000) 12.864 5.152 ( 4.813 -23.640 -0.000) 24.125 5.225 ( -2.571 -7.295 -0.000) 7.735 6.045 ( 15.813 -22.447 -0.000) 27.458 6.390 ( 1.858 -9.396 -0.000) 9.578 6.638 ( -2.834 5.089 0.000) 5.825 7.588 ( 10.972 6.311 -0.000) 12.657 8.461 ( 6.138 -33.950 -0.000) 34.501 9.025 ( -10.508 20.404 0.000) 22.951 9.436 ( -14.064 26.557 0.000) 30.051 13.743 ( 4.741 -3.943 -0.000) 6.166 14.569 ( 10.134 -21.028 -0.000) 23.342 ======================= Grid point 349 (81/84) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( -0.000 12.927 0.000) 12.927 2.574 ( 0.000 -22.806 -0.000) 22.806 2.748 ( -0.000 19.627 0.000) 19.627 2.839 ( 0.000 -6.115 -0.000) 6.115 3.184 ( 0.000 -29.579 -0.000) 29.579 3.573 ( 0.000 -0.424 -0.000) 0.424 3.848 ( 0.000 -17.249 -0.000) 17.249 4.189 ( 0.000 -0.375 -0.000) 0.375 4.432 ( 0.000 -2.293 -0.000) 2.293 4.941 ( 0.000 -16.355 -0.000) 16.355 5.105 ( 0.000 -27.216 -0.000) 27.216 5.258 ( 0.000 -5.994 -0.000) 5.994 5.872 ( 0.000 -25.839 -0.000) 25.839 6.370 ( 0.000 -12.321 -0.000) 12.321 6.669 ( -0.000 5.235 0.000) 5.235 7.452 ( -0.000 7.872 0.000) 7.872 8.414 ( 0.000 -34.376 -0.000) 34.376 9.140 ( -0.000 22.760 0.000) 22.760 9.587 ( -0.000 28.929 0.000) 28.929 13.689 ( 0.000 -2.702 -0.000) 2.702 14.458 ( 0.000 -25.118 -0.000) 25.118 ======================= Grid point 351 (82/84) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( 17.465 -17.465 -0.000) 24.700 2.444 ( -9.469 9.469 0.000) 13.392 2.475 ( -9.233 9.233 0.000) 13.058 2.644 ( 21.355 -21.355 -0.000) 30.201 3.102 ( -14.658 14.658 0.000) 20.730 3.648 ( 8.079 -8.079 -0.000) 11.425 3.691 ( 4.844 -4.844 -0.000) 6.851 4.145 ( 7.966 -7.966 -0.000) 11.266 4.520 ( 6.139 -6.139 -0.000) 8.682 4.743 ( 4.477 -4.477 -0.000) 6.332 4.746 ( 14.308 -14.308 -0.000) 20.235 5.146 ( 0.925 -0.925 -0.000) 1.308 5.596 ( 19.308 -19.308 -0.000) 27.305 6.195 ( 8.521 -8.521 -0.000) 12.050 6.723 ( -2.931 2.931 0.000) 4.145 7.653 ( 1.887 -1.887 -0.000) 2.668 7.927 ( 14.852 -14.852 -0.000) 21.005 9.428 ( -16.912 16.912 0.000) 23.917 9.915 ( -18.509 18.509 0.000) 26.176 13.676 ( 2.547 -2.547 -0.000) 3.602 14.135 ( 18.882 -18.882 -0.000) 26.704 ======================= Grid point 393 (83/84) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 0.000 -16.242 -0.000) 16.242 2.433 ( 0.000 -37.348 -0.000) 37.348 2.434 ( -0.000 20.314 0.000) 20.314 2.740 ( 0.000 -3.411 -0.000) 3.411 3.246 ( -0.000 25.707 0.000) 25.707 3.574 ( -0.000 0.197 0.000) 0.197 3.634 ( 0.000 -5.657 -0.000) 5.657 4.087 ( 0.000 -9.804 -0.000) 9.804 4.395 ( 0.000 -1.247 -0.000) 1.247 4.606 ( 0.000 -19.150 -0.000) 19.150 4.704 ( 0.000 -7.356 -0.000) 7.356 5.160 ( 0.000 -3.385 -0.000) 3.385 5.362 ( 0.000 -21.183 -0.000) 21.183 6.098 ( 0.000 -12.900 -0.000) 12.900 6.753 ( -0.000 2.865 0.000) 2.865 7.573 ( -0.000 3.970 0.000) 3.970 7.830 ( 0.000 -20.642 -0.000) 20.642 9.621 ( -0.000 21.350 0.000) 21.350 10.117 ( -0.000 20.824 0.000) 20.824 13.645 ( 0.000 -1.545 -0.000) 1.545 13.921 ( 0.000 -24.569 -0.000) 24.569 ======================= Grid point 438 (84/84) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( -0.000 -0.000 -0.000) 0.000 1.978 ( -0.000 -0.000 -0.000) 0.000 2.705 ( -0.000 -0.000 -0.000) 0.000 2.705 ( -0.000 -0.000 -0.000) 0.000 3.557 ( -0.000 -0.000 -0.000) 0.000 3.577 ( -0.000 -0.000 -0.000) 0.000 3.577 ( -0.000 -0.000 -0.000) 0.000 3.949 ( -0.000 -0.000 -0.000) 0.000 4.382 ( -0.000 -0.000 -0.000) 0.000 4.382 ( -0.000 -0.000 -0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 5.125 ( -0.000 -0.000 -0.000) 0.000 5.125 ( -0.000 -0.000 -0.000) 0.000 5.941 ( -0.000 -0.000 -0.000) 0.000 6.783 ( -0.000 -0.000 -0.000) 0.000 7.614 ( -0.000 -0.000 -0.000) 0.000 7.614 ( -0.000 -0.000 -0.000) 0.000 9.872 ( -0.000 -0.000 -0.000) 0.000 10.346 ( -0.000 -0.000 -0.000) 0.000 13.629 ( -0.000 -0.000 -0.000) 0.000 13.629 ( -0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15246 10.0 759.732 759.732 588.185 0.000 0.000 -0.000 3/15246 20.0 115.685 115.685 127.651 0.000 -0.000 -0.000 3/15246 30.0 41.345 41.345 39.813 0.000 -0.000 -0.000 3/15246 40.0 21.110 21.110 19.816 0.000 -0.000 -0.000 3/15246 50.0 13.534 13.534 12.532 0.000 -0.000 -0.000 3/15246 60.0 9.945 9.945 9.074 0.000 -0.000 -0.000 3/15246 70.0 7.953 7.953 7.133 0.000 -0.000 -0.000 3/15246 80.0 6.719 6.719 5.911 0.000 -0.000 -0.000 3/15246 90.0 5.890 5.890 5.075 0.000 -0.000 -0.000 3/15246 100.0 5.298 5.298 4.467 0.000 -0.000 -0.000 3/15246 110.0 4.853 4.853 4.003 0.000 -0.000 -0.000 3/15246 120.0 4.503 4.503 3.636 0.000 -0.000 -0.000 3/15246 130.0 4.219 4.219 3.337 0.000 -0.000 -0.000 3/15246 140.0 3.981 3.981 3.088 0.000 -0.000 -0.000 3/15246 150.0 3.778 3.778 2.876 0.000 -0.000 -0.000 3/15246 160.0 3.599 3.599 2.694 0.000 -0.000 -0.000 3/15246 170.0 3.441 3.441 2.535 0.000 -0.000 -0.000 3/15246 180.0 3.299 3.299 2.395 0.000 -0.000 -0.000 3/15246 190.0 3.169 3.169 2.270 0.000 -0.000 -0.000 3/15246 200.0 3.051 3.051 2.158 0.000 -0.000 -0.000 3/15246 210.0 2.941 2.941 2.058 0.000 -0.000 -0.000 3/15246 220.0 2.840 2.840 1.966 0.000 -0.000 -0.000 3/15246 230.0 2.745 2.745 1.882 0.000 -0.000 -0.000 3/15246 240.0 2.657 2.657 1.806 0.000 -0.000 -0.000 3/15246 250.0 2.574 2.574 1.735 0.000 -0.000 -0.000 3/15246 260.0 2.496 2.496 1.670 0.000 -0.000 -0.000 3/15246 270.0 2.423 2.423 1.610 0.000 -0.000 -0.000 3/15246 280.0 2.353 2.353 1.554 0.000 -0.000 -0.000 3/15246 290.0 2.287 2.287 1.502 0.000 -0.000 -0.000 3/15246 300.0 2.225 2.225 1.453 0.000 -0.000 -0.000 3/15246 310.0 2.166 2.166 1.407 0.000 -0.000 -0.000 3/15246 320.0 2.109 2.109 1.364 0.000 -0.000 -0.000 3/15246 330.0 2.056 2.056 1.324 0.000 -0.000 -0.000 3/15246 340.0 2.005 2.005 1.286 0.000 -0.000 -0.000 3/15246 350.0 1.956 1.956 1.250 0.000 -0.000 -0.000 3/15246 360.0 1.910 1.910 1.216 0.000 -0.000 -0.000 3/15246 370.0 1.865 1.865 1.184 0.000 -0.000 -0.000 3/15246 380.0 1.823 1.823 1.153 0.000 -0.000 -0.000 3/15246 390.0 1.782 1.782 1.125 0.000 -0.000 -0.000 3/15246 400.0 1.743 1.743 1.097 0.000 -0.000 -0.000 3/15246 410.0 1.706 1.706 1.071 0.000 -0.000 -0.000 3/15246 420.0 1.670 1.670 1.046 0.000 -0.000 -0.000 3/15246 430.0 1.635 1.635 1.022 0.000 -0.000 -0.000 3/15246 440.0 1.602 1.602 0.999 0.000 -0.000 -0.000 3/15246 450.0 1.570 1.570 0.977 0.000 -0.000 -0.000 3/15246 460.0 1.539 1.539 0.956 0.000 -0.000 -0.000 3/15246 470.0 1.510 1.510 0.936 0.000 -0.000 -0.000 3/15246 480.0 1.481 1.481 0.917 0.000 -0.000 -0.000 3/15246 490.0 1.454 1.454 0.899 0.000 -0.000 -0.000 3/15246 500.0 1.427 1.427 0.881 0.000 -0.000 -0.000 3/15246 510.0 1.402 1.402 0.864 0.000 -0.000 -0.000 3/15246 520.0 1.377 1.377 0.848 0.000 -0.000 -0.000 3/15246 530.0 1.353 1.353 0.832 0.000 -0.000 -0.000 3/15246 540.0 1.330 1.330 0.817 0.000 -0.000 -0.000 3/15246 550.0 1.308 1.308 0.802 0.000 -0.000 -0.000 3/15246 560.0 1.286 1.286 0.788 0.000 -0.000 -0.000 3/15246 570.0 1.265 1.265 0.774 0.000 -0.000 -0.000 3/15246 580.0 1.245 1.245 0.761 0.000 -0.000 -0.000 3/15246 590.0 1.225 1.225 0.748 0.000 -0.000 -0.000 3/15246 600.0 1.206 1.206 0.736 0.000 -0.000 -0.000 3/15246 610.0 1.188 1.188 0.724 0.000 -0.000 -0.000 3/15246 620.0 1.170 1.170 0.713 0.000 -0.000 -0.000 3/15246 630.0 1.152 1.152 0.701 0.000 -0.000 -0.000 3/15246 640.0 1.135 1.135 0.691 0.000 -0.000 -0.000 3/15246 650.0 1.119 1.119 0.680 0.000 -0.000 -0.000 3/15246 660.0 1.103 1.103 0.670 0.000 -0.000 -0.000 3/15246 670.0 1.087 1.087 0.660 0.000 -0.000 -0.000 3/15246 680.0 1.072 1.072 0.650 0.000 -0.000 -0.000 3/15246 690.0 1.057 1.057 0.641 0.000 -0.000 -0.000 3/15246 700.0 1.043 1.043 0.632 0.000 -0.000 -0.000 3/15246 710.0 1.029 1.029 0.623 0.000 -0.000 -0.000 3/15246 720.0 1.016 1.016 0.615 0.000 -0.000 -0.000 3/15246 730.0 1.002 1.002 0.606 0.000 -0.000 -0.000 3/15246 740.0 0.989 0.989 0.598 0.000 -0.000 -0.000 3/15246 750.0 0.977 0.977 0.590 0.000 -0.000 -0.000 3/15246 760.0 0.965 0.965 0.582 0.000 -0.000 -0.000 3/15246 770.0 0.953 0.953 0.575 0.000 -0.000 -0.000 3/15246 780.0 0.941 0.941 0.568 0.000 -0.000 -0.000 3/15246 790.0 0.929 0.929 0.561 0.000 -0.000 -0.000 3/15246 800.0 0.918 0.918 0.554 0.000 -0.000 -0.000 3/15246 810.0 0.907 0.907 0.547 0.000 -0.000 -0.000 3/15246 820.0 0.897 0.897 0.540 0.000 -0.000 -0.000 3/15246 830.0 0.886 0.886 0.534 0.000 -0.000 -0.000 3/15246 840.0 0.876 0.876 0.527 0.000 -0.000 -0.000 3/15246 850.0 0.866 0.866 0.521 0.000 -0.000 -0.000 3/15246 860.0 0.857 0.857 0.515 0.000 -0.000 -0.000 3/15246 870.0 0.847 0.847 0.509 0.000 -0.000 -0.000 3/15246 880.0 0.838 0.838 0.504 0.000 -0.000 -0.000 3/15246 890.0 0.829 0.829 0.498 0.000 -0.000 -0.000 3/15246 900.0 0.820 0.820 0.492 0.000 -0.000 -0.000 3/15246 910.0 0.811 0.811 0.487 0.000 -0.000 -0.000 3/15246 920.0 0.803 0.803 0.482 0.000 -0.000 -0.000 3/15246 930.0 0.794 0.794 0.477 0.000 -0.000 -0.000 3/15246 940.0 0.786 0.786 0.472 0.000 -0.000 -0.000 3/15246 950.0 0.778 0.778 0.467 0.000 -0.000 -0.000 3/15246 960.0 0.770 0.770 0.462 0.000 -0.000 -0.000 3/15246 970.0 0.762 0.762 0.457 0.000 -0.000 -0.000 3/15246 980.0 0.755 0.755 0.453 0.000 -0.000 -0.000 3/15246 990.0 0.748 0.748 0.448 0.000 -0.000 -0.000 3/15246 1000.0 0.740 0.740 0.444 0.000 -0.000 -0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11166.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:45:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|