----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:36:49]------------------------- 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: [2 2 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.086546375318096 1.782018380656163 2.701209206666664 b -3.086546375318090 1.782018380656163 2.701209206666664 c 0.000000000000003 -3.564036761312332 2.701209206666664 Atomic positions (fractional): *1 O 0.89873382645579 0.46922720642809 0.46922720642809 15.999 2 O 0.46922720642809 0.89873382645579 0.46922720642809 15.999 3 O 0.46922720642809 0.46922720642809 0.89873382645579 15.999 *4 Br 0.52642976355296 0.52642976355296 0.52642976355296 79.904 *5 Rb 0.00042198046840 0.00042198046840 0.00042198046840 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.173092750636187 0.000000000000000 0.000000000000000 b -3.086546375318093 5.346055141968495 0.000000000000000 c 0.000000000000000 0.000000000000000 8.103627619999999 Atomic positions (fractional): *1 O 0.61967108001847 0.80983554000923 0.27906274643732 15.999 > 1 2 O 0.19016445999077 0.80983554000923 0.27906274643732 15.999 > 2 3 O 0.19016445999077 0.38032891998153 0.27906274643732 15.999 > 3 4 O 0.28633774668514 0.14316887334257 0.61239607977066 15.999 > 1 5 O 0.85683112665743 0.14316887334257 0.61239607977066 15.999 > 2 6 O 0.85683112665743 0.71366225331486 0.61239607977066 15.999 > 3 7 O 0.95300441335180 0.47650220667590 0.94572941310399 15.999 > 1 8 O 0.52349779332410 0.47650220667590 0.94572941310399 15.999 > 2 9 O 0.52349779332410 0.04699558664820 0.94572941310399 15.999 > 3 *10 Br 0.33333333333333 0.66666666666667 0.19309643021962 79.904 > 4 11 Br 0.00000000000000 0.00000000000000 0.52642976355296 79.904 > 4 12 Br 0.66666666666667 0.33333333333333 0.85976309688629 79.904 > 4 *13 Rb 0.33333333333333 0.66666666666667 0.66708864713507 85.468 > 5 14 Rb 0.00000000000000 0.00000000000000 0.00042198046840 85.468 > 5 15 Rb 0.66666666666667 0.33333333333333 0.33375531380173 85.468 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.346185501272373 0.000000000000000 0.000000000000000 b -6.173092750636186 10.692110283936991 0.000000000000000 c 0.000000000000000 0.000000000000000 16.207255239999999 Atomic positions (fractional): *1 O 0.30983554000924 0.40491777000462 0.13953137321866 15.999 > 1 2 O 0.80983554000923 0.40491777000462 0.13953137321866 15.999 > 1 3 O 0.30983554000924 0.90491777000462 0.13953137321866 15.999 > 1 4 O 0.80983554000923 0.90491777000462 0.13953137321866 15.999 > 1 5 O 0.30983554000924 0.40491777000462 0.63953137321866 15.999 > 1 6 O 0.80983554000923 0.40491777000462 0.63953137321866 15.999 > 1 7 O 0.30983554000924 0.90491777000462 0.63953137321866 15.999 > 1 8 O 0.80983554000923 0.90491777000462 0.63953137321866 15.999 > 1 9 O 0.09508222999538 0.40491777000462 0.13953137321866 15.999 > 2 10 O 0.59508222999538 0.40491777000462 0.13953137321866 15.999 > 2 11 O 0.09508222999538 0.90491777000462 0.13953137321866 15.999 > 2 12 O 0.59508222999538 0.90491777000462 0.13953137321866 15.999 > 2 13 O 0.09508222999538 0.40491777000462 0.63953137321866 15.999 > 2 14 O 0.59508222999538 0.40491777000462 0.63953137321866 15.999 > 2 15 O 0.09508222999538 0.90491777000462 0.63953137321866 15.999 > 2 16 O 0.59508222999538 0.90491777000462 0.63953137321866 15.999 > 2 17 O 0.09508222999538 0.19016445999077 0.13953137321866 15.999 > 3 18 O 0.59508222999538 0.19016445999077 0.13953137321866 15.999 > 3 19 O 0.09508222999538 0.69016445999077 0.13953137321866 15.999 > 3 20 O 0.59508222999538 0.69016445999077 0.13953137321866 15.999 > 3 21 O 0.09508222999538 0.19016445999077 0.63953137321866 15.999 > 3 22 O 0.59508222999538 0.19016445999077 0.63953137321866 15.999 > 3 23 O 0.09508222999538 0.69016445999077 0.63953137321866 15.999 > 3 24 O 0.59508222999538 0.69016445999077 0.63953137321866 15.999 > 3 25 O 0.14316887334257 0.07158443667128 0.30619803988533 15.999 > 1 26 O 0.64316887334257 0.07158443667128 0.30619803988533 15.999 > 1 27 O 0.14316887334257 0.57158443667128 0.30619803988533 15.999 > 1 28 O 0.64316887334257 0.57158443667128 0.30619803988533 15.999 > 1 29 O 0.14316887334257 0.07158443667128 0.80619803988533 15.999 > 1 30 O 0.64316887334257 0.07158443667128 0.80619803988533 15.999 > 1 31 O 0.14316887334257 0.57158443667128 0.80619803988533 15.999 > 1 32 O 0.64316887334257 0.57158443667128 0.80619803988533 15.999 > 1 33 O 0.42841556332872 0.07158443667128 0.30619803988533 15.999 > 2 34 O 0.92841556332872 0.07158443667128 0.30619803988533 15.999 > 2 35 O 0.42841556332872 0.57158443667128 0.30619803988533 15.999 > 2 36 O 0.92841556332872 0.57158443667128 0.30619803988533 15.999 > 2 37 O 0.42841556332872 0.07158443667128 0.80619803988533 15.999 > 2 38 O 0.92841556332872 0.07158443667128 0.80619803988533 15.999 > 2 39 O 0.42841556332872 0.57158443667128 0.80619803988533 15.999 > 2 40 O 0.92841556332872 0.57158443667128 0.80619803988533 15.999 > 2 41 O 0.42841556332872 0.35683112665743 0.30619803988533 15.999 > 3 42 O 0.92841556332872 0.35683112665743 0.30619803988533 15.999 > 3 43 O 0.42841556332872 0.85683112665743 0.30619803988533 15.999 > 3 44 O 0.92841556332872 0.85683112665743 0.30619803988533 15.999 > 3 45 O 0.42841556332872 0.35683112665743 0.80619803988533 15.999 > 3 46 O 0.92841556332872 0.35683112665743 0.80619803988533 15.999 > 3 47 O 0.42841556332872 0.85683112665743 0.80619803988533 15.999 > 3 48 O 0.92841556332872 0.85683112665743 0.80619803988533 15.999 > 3 49 O 0.47650220667590 0.23825110333795 0.47286470655200 15.999 > 1 50 O 0.97650220667590 0.23825110333795 0.47286470655200 15.999 > 1 51 O 0.47650220667590 0.73825110333795 0.47286470655200 15.999 > 1 52 O 0.97650220667590 0.73825110333795 0.47286470655200 15.999 > 1 53 O 0.47650220667590 0.23825110333795 0.97286470655200 15.999 > 1 54 O 0.97650220667590 0.23825110333795 0.97286470655200 15.999 > 1 55 O 0.47650220667590 0.73825110333795 0.97286470655200 15.999 > 1 56 O 0.97650220667590 0.73825110333795 0.97286470655200 15.999 > 1 57 O 0.26174889666205 0.23825110333795 0.47286470655200 15.999 > 2 58 O 0.76174889666205 0.23825110333795 0.47286470655200 15.999 > 2 59 O 0.26174889666205 0.73825110333795 0.47286470655200 15.999 > 2 60 O 0.76174889666205 0.73825110333795 0.47286470655200 15.999 > 2 61 O 0.26174889666205 0.23825110333795 0.97286470655200 15.999 > 2 62 O 0.76174889666205 0.23825110333795 0.97286470655200 15.999 > 2 63 O 0.26174889666205 0.73825110333795 0.97286470655200 15.999 > 2 64 O 0.76174889666205 0.73825110333795 0.97286470655200 15.999 > 2 65 O 0.26174889666205 0.02349779332410 0.47286470655200 15.999 > 3 66 O 0.76174889666205 0.02349779332410 0.47286470655200 15.999 > 3 67 O 0.26174889666205 0.52349779332410 0.47286470655200 15.999 > 3 68 O 0.76174889666205 0.52349779332410 0.47286470655200 15.999 > 3 69 O 0.26174889666205 0.02349779332410 0.97286470655200 15.999 > 3 70 O 0.76174889666205 0.02349779332410 0.97286470655200 15.999 > 3 71 O 0.26174889666205 0.52349779332410 0.97286470655200 15.999 > 3 72 O 0.76174889666205 0.52349779332410 0.97286470655200 15.999 > 3 *73 Br 0.16666666666667 0.33333333333333 0.09654821510981 79.904 > 4 74 Br 0.66666666666667 0.33333333333333 0.09654821510981 79.904 > 4 75 Br 0.16666666666667 0.83333333333333 0.09654821510981 79.904 > 4 76 Br 0.66666666666667 0.83333333333333 0.09654821510981 79.904 > 4 77 Br 0.16666666666667 0.33333333333333 0.59654821510981 79.904 > 4 78 Br 0.66666666666667 0.33333333333333 0.59654821510981 79.904 > 4 79 Br 0.16666666666667 0.83333333333333 0.59654821510981 79.904 > 4 80 Br 0.66666666666667 0.83333333333333 0.59654821510981 79.904 > 4 81 Br 0.00000000000000 0.00000000000000 0.26321488177648 79.904 > 4 82 Br 0.50000000000000 0.00000000000000 0.26321488177648 79.904 > 4 83 Br 0.00000000000000 0.50000000000000 0.26321488177648 79.904 > 4 84 Br 0.50000000000000 0.50000000000000 0.26321488177648 79.904 > 4 85 Br 0.00000000000000 0.00000000000000 0.76321488177648 79.904 > 4 86 Br 0.50000000000000 0.00000000000000 0.76321488177648 79.904 > 4 87 Br 0.00000000000000 0.50000000000000 0.76321488177648 79.904 > 4 88 Br 0.50000000000000 0.50000000000000 0.76321488177648 79.904 > 4 89 Br 0.33333333333333 0.16666666666667 0.42988154844315 79.904 > 4 90 Br 0.83333333333333 0.16666666666667 0.42988154844315 79.904 > 4 91 Br 0.33333333333333 0.66666666666667 0.42988154844315 79.904 > 4 92 Br 0.83333333333333 0.66666666666667 0.42988154844315 79.904 > 4 93 Br 0.33333333333333 0.16666666666667 0.92988154844315 79.904 > 4 94 Br 0.83333333333333 0.16666666666667 0.92988154844315 79.904 > 4 95 Br 0.33333333333333 0.66666666666667 0.92988154844315 79.904 > 4 96 Br 0.83333333333333 0.66666666666667 0.92988154844315 79.904 > 4 *97 Rb 0.16666666666667 0.33333333333333 0.33354432356753 85.468 > 5 98 Rb 0.66666666666667 0.33333333333333 0.33354432356753 85.468 > 5 99 Rb 0.16666666666667 0.83333333333333 0.33354432356753 85.468 > 5 100 Rb 0.66666666666667 0.83333333333333 0.33354432356753 85.468 > 5 101 Rb 0.16666666666667 0.33333333333333 0.83354432356753 85.468 > 5 102 Rb 0.66666666666667 0.33333333333333 0.83354432356753 85.468 > 5 103 Rb 0.16666666666667 0.83333333333333 0.83354432356753 85.468 > 5 104 Rb 0.66666666666667 0.83333333333333 0.83354432356753 85.468 > 5 105 Rb 0.00000000000000 0.00000000000000 0.00021099023420 85.468 > 5 106 Rb 0.50000000000000 0.00000000000000 0.00021099023420 85.468 > 5 107 Rb 0.00000000000000 0.50000000000000 0.00021099023420 85.468 > 5 108 Rb 0.50000000000000 0.50000000000000 0.00021099023420 85.468 > 5 109 Rb 0.00000000000000 0.00000000000000 0.50021099023420 85.468 > 5 110 Rb 0.50000000000000 0.00000000000000 0.50021099023420 85.468 > 5 111 Rb 0.00000000000000 0.50000000000000 0.50021099023420 85.468 > 5 112 Rb 0.50000000000000 0.50000000000000 0.50021099023420 85.468 > 5 113 Rb 0.33333333333333 0.16666666666667 0.16687765690087 85.468 > 5 114 Rb 0.83333333333333 0.16666666666667 0.16687765690087 85.468 > 5 115 Rb 0.33333333333333 0.66666666666667 0.16687765690087 85.468 > 5 116 Rb 0.83333333333333 0.66666666666667 0.16687765690087 85.468 > 5 117 Rb 0.33333333333333 0.16666666666667 0.66687765690087 85.468 > 5 118 Rb 0.83333333333333 0.16666666666667 0.66687765690087 85.468 > 5 119 Rb 0.33333333333333 0.66666666666667 0.66687765690087 85.468 > 5 120 Rb 0.83333333333333 0.66666666666667 0.66687765690087 85.468 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1589688 0.0000000 0.0000000 0.0000000 3.1589688 0.0000000 0.0000000 0.0000000 2.6608498 -------------------------- Born effective charges -------------------------- 1 O -1.8152030 -0.5442826 -0.6182910 -0.5442826 -1.1867196 -0.3569705 -0.1231466 -0.0710987 -0.9030108 2 O -1.8152030 0.5442826 0.6182910 0.5442826 -1.1867196 -0.3569705 0.1231466 -0.0710987 -0.9030108 3 O -0.8724779 0.0000000 -0.0000000 0.0000000 -2.1294447 0.7139410 0.0000000 0.1421974 -0.9030108 4 Br 3.1933554 -0.0000000 0.0000000 0.0000000 3.1933554 0.0000000 0.0000000 0.0000000 1.5153931 5 Rb 1.3095286 -0.0000000 0.0000000 0.0000000 1.3095286 0.0000000 0.0000000 0.0000000 1.1936394 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 3642/3642 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 502 Number of blocks in projector: 342 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 15 --- Eigsh_solver_block: 1 / 15 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 2 / 15 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 3 / 15 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 4 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 15 / 15 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (502, 493), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (90, 87), data: True |-- (180, 178), data: True |-- (220, 216), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.411 Solver_block: 160 / 160 - Time: 0.292 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.716 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 3642/3642 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 502 Number of blocks in projector: 342 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 15 --- Eigsh_solver_block: 1 / 15 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 2 / 15 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 3 / 15 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 4 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 15 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 15 / 15 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (502, 493), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (90, 87), data: True |-- (180, 178), data: True |-- (220, 216), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:36:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:36:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.086546375318096 1.782018380656163 2.701209206666664 b -3.086546375318090 1.782018380656163 2.701209206666664 c 0.000000000000003 -3.564036761312332 2.701209206666664 Atomic positions (fractional): 1 O 0.89873382645579 0.46922720642809 0.46922720642809 15.999 2 O 0.46922720642809 0.89873382645579 0.46922720642809 15.999 3 O 0.46922720642809 0.46922720642809 0.89873382645579 15.999 4 Br 0.52642976355296 0.52642976355296 0.52642976355296 79.904 5 Rb 0.00042198046840 0.00042198046840 0.00042198046840 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.346185501272373 0.000000000000000 0.000000000000000 b -6.173092750636186 10.692110283936991 0.000000000000000 c 0.000000000000000 0.000000000000000 16.207255239999999 Atomic positions (fractional): 1 O 0.30983554000924 0.40491777000462 0.13953137321866 15.999 > 1 2 O 0.80983554000923 0.40491777000462 0.13953137321866 15.999 > 1 3 O 0.30983554000924 0.90491777000462 0.13953137321866 15.999 > 1 4 O 0.80983554000923 0.90491777000462 0.13953137321866 15.999 > 1 5 O 0.30983554000924 0.40491777000462 0.63953137321866 15.999 > 1 6 O 0.80983554000923 0.40491777000462 0.63953137321866 15.999 > 1 7 O 0.30983554000924 0.90491777000462 0.63953137321866 15.999 > 1 8 O 0.80983554000923 0.90491777000462 0.63953137321866 15.999 > 1 9 O 0.09508222999538 0.40491777000462 0.13953137321866 15.999 > 9 10 O 0.59508222999538 0.40491777000462 0.13953137321866 15.999 > 9 11 O 0.09508222999538 0.90491777000462 0.13953137321866 15.999 > 9 12 O 0.59508222999538 0.90491777000462 0.13953137321866 15.999 > 9 13 O 0.09508222999538 0.40491777000462 0.63953137321866 15.999 > 9 14 O 0.59508222999538 0.40491777000462 0.63953137321866 15.999 > 9 15 O 0.09508222999538 0.90491777000462 0.63953137321866 15.999 > 9 16 O 0.59508222999538 0.90491777000462 0.63953137321866 15.999 > 9 17 O 0.09508222999538 0.19016445999077 0.13953137321866 15.999 > 17 18 O 0.59508222999538 0.19016445999077 0.13953137321866 15.999 > 17 19 O 0.09508222999538 0.69016445999077 0.13953137321866 15.999 > 17 20 O 0.59508222999538 0.69016445999077 0.13953137321866 15.999 > 17 21 O 0.09508222999538 0.19016445999077 0.63953137321866 15.999 > 17 22 O 0.59508222999538 0.19016445999077 0.63953137321866 15.999 > 17 23 O 0.09508222999538 0.69016445999077 0.63953137321866 15.999 > 17 24 O 0.59508222999538 0.69016445999077 0.63953137321866 15.999 > 17 25 O 0.14316887334257 0.07158443667128 0.30619803988533 15.999 > 1 26 O 0.64316887334257 0.07158443667128 0.30619803988533 15.999 > 1 27 O 0.14316887334257 0.57158443667128 0.30619803988533 15.999 > 1 28 O 0.64316887334257 0.57158443667128 0.30619803988533 15.999 > 1 29 O 0.14316887334257 0.07158443667128 0.80619803988533 15.999 > 1 30 O 0.64316887334257 0.07158443667128 0.80619803988533 15.999 > 1 31 O 0.14316887334257 0.57158443667128 0.80619803988533 15.999 > 1 32 O 0.64316887334257 0.57158443667128 0.80619803988533 15.999 > 1 33 O 0.42841556332872 0.07158443667128 0.30619803988533 15.999 > 9 34 O 0.92841556332872 0.07158443667128 0.30619803988533 15.999 > 9 35 O 0.42841556332872 0.57158443667128 0.30619803988533 15.999 > 9 36 O 0.92841556332872 0.57158443667128 0.30619803988533 15.999 > 9 37 O 0.42841556332872 0.07158443667128 0.80619803988533 15.999 > 9 38 O 0.92841556332872 0.07158443667128 0.80619803988533 15.999 > 9 39 O 0.42841556332872 0.57158443667128 0.80619803988533 15.999 > 9 40 O 0.92841556332872 0.57158443667128 0.80619803988533 15.999 > 9 41 O 0.42841556332872 0.35683112665743 0.30619803988533 15.999 > 17 42 O 0.92841556332872 0.35683112665743 0.30619803988533 15.999 > 17 43 O 0.42841556332872 0.85683112665743 0.30619803988533 15.999 > 17 44 O 0.92841556332872 0.85683112665743 0.30619803988533 15.999 > 17 45 O 0.42841556332872 0.35683112665743 0.80619803988533 15.999 > 17 46 O 0.92841556332872 0.35683112665743 0.80619803988533 15.999 > 17 47 O 0.42841556332872 0.85683112665743 0.80619803988533 15.999 > 17 48 O 0.92841556332872 0.85683112665743 0.80619803988533 15.999 > 17 49 O 0.47650220667590 0.23825110333795 0.47286470655200 15.999 > 1 50 O 0.97650220667590 0.23825110333795 0.47286470655200 15.999 > 1 51 O 0.47650220667590 0.73825110333795 0.47286470655200 15.999 > 1 52 O 0.97650220667590 0.73825110333795 0.47286470655200 15.999 > 1 53 O 0.47650220667590 0.23825110333795 0.97286470655200 15.999 > 1 54 O 0.97650220667590 0.23825110333795 0.97286470655200 15.999 > 1 55 O 0.47650220667590 0.73825110333795 0.97286470655200 15.999 > 1 56 O 0.97650220667590 0.73825110333795 0.97286470655200 15.999 > 1 57 O 0.26174889666205 0.23825110333795 0.47286470655200 15.999 > 9 58 O 0.76174889666205 0.23825110333795 0.47286470655200 15.999 > 9 59 O 0.26174889666205 0.73825110333795 0.47286470655200 15.999 > 9 60 O 0.76174889666205 0.73825110333795 0.47286470655200 15.999 > 9 61 O 0.26174889666205 0.23825110333795 0.97286470655200 15.999 > 9 62 O 0.76174889666205 0.23825110333795 0.97286470655200 15.999 > 9 63 O 0.26174889666205 0.73825110333795 0.97286470655200 15.999 > 9 64 O 0.76174889666205 0.73825110333795 0.97286470655200 15.999 > 9 65 O 0.26174889666205 0.02349779332410 0.47286470655200 15.999 > 17 66 O 0.76174889666205 0.02349779332410 0.47286470655200 15.999 > 17 67 O 0.26174889666205 0.52349779332410 0.47286470655200 15.999 > 17 68 O 0.76174889666205 0.52349779332410 0.47286470655200 15.999 > 17 69 O 0.26174889666205 0.02349779332410 0.97286470655200 15.999 > 17 70 O 0.76174889666205 0.02349779332410 0.97286470655200 15.999 > 17 71 O 0.26174889666205 0.52349779332410 0.97286470655200 15.999 > 17 72 O 0.76174889666205 0.52349779332410 0.97286470655200 15.999 > 17 73 Br 0.16666666666667 0.33333333333333 0.09654821510981 79.904 > 73 74 Br 0.66666666666667 0.33333333333333 0.09654821510981 79.904 > 73 75 Br 0.16666666666667 0.83333333333333 0.09654821510981 79.904 > 73 76 Br 0.66666666666667 0.83333333333333 0.09654821510981 79.904 > 73 77 Br 0.16666666666667 0.33333333333333 0.59654821510981 79.904 > 73 78 Br 0.66666666666667 0.33333333333333 0.59654821510981 79.904 > 73 79 Br 0.16666666666667 0.83333333333333 0.59654821510981 79.904 > 73 80 Br 0.66666666666667 0.83333333333333 0.59654821510981 79.904 > 73 81 Br 0.00000000000000 0.00000000000000 0.26321488177648 79.904 > 73 82 Br 0.50000000000000 0.00000000000000 0.26321488177648 79.904 > 73 83 Br 0.00000000000000 0.50000000000000 0.26321488177648 79.904 > 73 84 Br 0.50000000000000 0.50000000000000 0.26321488177648 79.904 > 73 85 Br 0.00000000000000 0.00000000000000 0.76321488177648 79.904 > 73 86 Br 0.50000000000000 0.00000000000000 0.76321488177648 79.904 > 73 87 Br 0.00000000000000 0.50000000000000 0.76321488177648 79.904 > 73 88 Br 0.50000000000000 0.50000000000000 0.76321488177648 79.904 > 73 89 Br 0.33333333333333 0.16666666666667 0.42988154844315 79.904 > 73 90 Br 0.83333333333333 0.16666666666667 0.42988154844315 79.904 > 73 91 Br 0.33333333333333 0.66666666666667 0.42988154844315 79.904 > 73 92 Br 0.83333333333333 0.66666666666667 0.42988154844315 79.904 > 73 93 Br 0.33333333333333 0.16666666666667 0.92988154844315 79.904 > 73 94 Br 0.83333333333333 0.16666666666667 0.92988154844315 79.904 > 73 95 Br 0.33333333333333 0.66666666666667 0.92988154844315 79.904 > 73 96 Br 0.83333333333333 0.66666666666667 0.92988154844315 79.904 > 73 97 Rb 0.16666666666667 0.33333333333333 0.33354432356753 85.468 > 97 98 Rb 0.66666666666667 0.33333333333333 0.33354432356753 85.468 > 97 99 Rb 0.16666666666667 0.83333333333333 0.33354432356753 85.468 > 97 100 Rb 0.66666666666667 0.83333333333333 0.33354432356753 85.468 > 97 101 Rb 0.16666666666667 0.33333333333333 0.83354432356753 85.468 > 97 102 Rb 0.66666666666667 0.33333333333333 0.83354432356753 85.468 > 97 103 Rb 0.16666666666667 0.83333333333333 0.83354432356753 85.468 > 97 104 Rb 0.66666666666667 0.83333333333333 0.83354432356753 85.468 > 97 105 Rb 0.00000000000000 0.00000000000000 0.00021099023420 85.468 > 97 106 Rb 0.50000000000000 0.00000000000000 0.00021099023420 85.468 > 97 107 Rb 0.00000000000000 0.50000000000000 0.00021099023420 85.468 > 97 108 Rb 0.50000000000000 0.50000000000000 0.00021099023420 85.468 > 97 109 Rb 0.00000000000000 0.00000000000000 0.50021099023420 85.468 > 97 110 Rb 0.50000000000000 0.00000000000000 0.50021099023420 85.468 > 97 111 Rb 0.00000000000000 0.50000000000000 0.50021099023420 85.468 > 97 112 Rb 0.50000000000000 0.50000000000000 0.50021099023420 85.468 > 97 113 Rb 0.33333333333333 0.16666666666667 0.16687765690087 85.468 > 97 114 Rb 0.83333333333333 0.16666666666667 0.16687765690087 85.468 > 97 115 Rb 0.33333333333333 0.66666666666667 0.16687765690087 85.468 > 97 116 Rb 0.83333333333333 0.66666666666667 0.16687765690087 85.468 > 97 117 Rb 0.33333333333333 0.16666666666667 0.66687765690087 85.468 > 97 118 Rb 0.83333333333333 0.16666666666667 0.66687765690087 85.468 > 97 119 Rb 0.33333333333333 0.66666666666667 0.66687765690087 85.468 > 97 120 Rb 0.83333333333333 0.66666666666667 0.66687765690087 85.468 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1589688 0.0000000 0.0000000 0.0000000 3.1589688 0.0000000 0.0000000 0.0000000 2.6608498 -------------------------- Born effective charges -------------------------- 1 O -1.8152030 -0.5442826 -0.6182910 -0.5442826 -1.1867196 -0.3569705 -0.1231466 -0.0710987 -0.9030108 2 O -1.8152030 0.5442826 0.6182910 0.5442826 -1.1867196 -0.3569705 0.1231466 -0.0710987 -0.9030108 3 O -0.8724779 0.0000000 -0.0000000 0.0000000 -2.1294447 0.7139410 0.0000000 0.1421974 -0.9030108 4 Br 3.1933554 -0.0000000 0.0000000 0.0000000 3.1933554 0.0000000 0.0000000 0.0000000 1.5153931 5 Rb 1.3095286 -0.0000000 0.0000000 0.0000000 1.3095286 0.0000000 0.0000000 0.0000000 1.1936394 ---------------------------------------------------------------------------- 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000019 (xxy) 0.00000019 (xxy) 0.00000019 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (yz) 0.00000002 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:37:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:37:05]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.086546375318096 1.782018380656163 2.701209206666664 b -3.086546375318090 1.782018380656163 2.701209206666664 c 0.000000000000003 -3.564036761312332 2.701209206666664 Atomic positions (fractional): 1 O 0.89873382645579 0.46922720642809 0.46922720642809 15.999 2 O 0.46922720642809 0.89873382645579 0.46922720642809 15.999 3 O 0.46922720642809 0.46922720642809 0.89873382645579 15.999 4 Br 0.52642976355296 0.52642976355296 0.52642976355296 79.904 5 Rb 0.00042198046840 0.00042198046840 0.00042198046840 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.346185501272373 0.000000000000000 0.000000000000000 b -6.173092750636186 10.692110283936991 0.000000000000000 c 0.000000000000000 0.000000000000000 16.207255239999999 Atomic positions (fractional): 1 O 0.30983554000924 0.40491777000462 0.13953137321866 15.999 > 1 2 O 0.80983554000923 0.40491777000462 0.13953137321866 15.999 > 1 3 O 0.30983554000924 0.90491777000462 0.13953137321866 15.999 > 1 4 O 0.80983554000923 0.90491777000462 0.13953137321866 15.999 > 1 5 O 0.30983554000924 0.40491777000462 0.63953137321866 15.999 > 1 6 O 0.80983554000923 0.40491777000462 0.63953137321866 15.999 > 1 7 O 0.30983554000924 0.90491777000462 0.63953137321866 15.999 > 1 8 O 0.80983554000923 0.90491777000462 0.63953137321866 15.999 > 1 9 O 0.09508222999538 0.40491777000462 0.13953137321866 15.999 > 9 10 O 0.59508222999538 0.40491777000462 0.13953137321866 15.999 > 9 11 O 0.09508222999538 0.90491777000462 0.13953137321866 15.999 > 9 12 O 0.59508222999538 0.90491777000462 0.13953137321866 15.999 > 9 13 O 0.09508222999538 0.40491777000462 0.63953137321866 15.999 > 9 14 O 0.59508222999538 0.40491777000462 0.63953137321866 15.999 > 9 15 O 0.09508222999538 0.90491777000462 0.63953137321866 15.999 > 9 16 O 0.59508222999538 0.90491777000462 0.63953137321866 15.999 > 9 17 O 0.09508222999538 0.19016445999077 0.13953137321866 15.999 > 17 18 O 0.59508222999538 0.19016445999077 0.13953137321866 15.999 > 17 19 O 0.09508222999538 0.69016445999077 0.13953137321866 15.999 > 17 20 O 0.59508222999538 0.69016445999077 0.13953137321866 15.999 > 17 21 O 0.09508222999538 0.19016445999077 0.63953137321866 15.999 > 17 22 O 0.59508222999538 0.19016445999077 0.63953137321866 15.999 > 17 23 O 0.09508222999538 0.69016445999077 0.63953137321866 15.999 > 17 24 O 0.59508222999538 0.69016445999077 0.63953137321866 15.999 > 17 25 O 0.14316887334257 0.07158443667128 0.30619803988533 15.999 > 1 26 O 0.64316887334257 0.07158443667128 0.30619803988533 15.999 > 1 27 O 0.14316887334257 0.57158443667128 0.30619803988533 15.999 > 1 28 O 0.64316887334257 0.57158443667128 0.30619803988533 15.999 > 1 29 O 0.14316887334257 0.07158443667128 0.80619803988533 15.999 > 1 30 O 0.64316887334257 0.07158443667128 0.80619803988533 15.999 > 1 31 O 0.14316887334257 0.57158443667128 0.80619803988533 15.999 > 1 32 O 0.64316887334257 0.57158443667128 0.80619803988533 15.999 > 1 33 O 0.42841556332872 0.07158443667128 0.30619803988533 15.999 > 9 34 O 0.92841556332872 0.07158443667128 0.30619803988533 15.999 > 9 35 O 0.42841556332872 0.57158443667128 0.30619803988533 15.999 > 9 36 O 0.92841556332872 0.57158443667128 0.30619803988533 15.999 > 9 37 O 0.42841556332872 0.07158443667128 0.80619803988533 15.999 > 9 38 O 0.92841556332872 0.07158443667128 0.80619803988533 15.999 > 9 39 O 0.42841556332872 0.57158443667128 0.80619803988533 15.999 > 9 40 O 0.92841556332872 0.57158443667128 0.80619803988533 15.999 > 9 41 O 0.42841556332872 0.35683112665743 0.30619803988533 15.999 > 17 42 O 0.92841556332872 0.35683112665743 0.30619803988533 15.999 > 17 43 O 0.42841556332872 0.85683112665743 0.30619803988533 15.999 > 17 44 O 0.92841556332872 0.85683112665743 0.30619803988533 15.999 > 17 45 O 0.42841556332872 0.35683112665743 0.80619803988533 15.999 > 17 46 O 0.92841556332872 0.35683112665743 0.80619803988533 15.999 > 17 47 O 0.42841556332872 0.85683112665743 0.80619803988533 15.999 > 17 48 O 0.92841556332872 0.85683112665743 0.80619803988533 15.999 > 17 49 O 0.47650220667590 0.23825110333795 0.47286470655200 15.999 > 1 50 O 0.97650220667590 0.23825110333795 0.47286470655200 15.999 > 1 51 O 0.47650220667590 0.73825110333795 0.47286470655200 15.999 > 1 52 O 0.97650220667590 0.73825110333795 0.47286470655200 15.999 > 1 53 O 0.47650220667590 0.23825110333795 0.97286470655200 15.999 > 1 54 O 0.97650220667590 0.23825110333795 0.97286470655200 15.999 > 1 55 O 0.47650220667590 0.73825110333795 0.97286470655200 15.999 > 1 56 O 0.97650220667590 0.73825110333795 0.97286470655200 15.999 > 1 57 O 0.26174889666205 0.23825110333795 0.47286470655200 15.999 > 9 58 O 0.76174889666205 0.23825110333795 0.47286470655200 15.999 > 9 59 O 0.26174889666205 0.73825110333795 0.47286470655200 15.999 > 9 60 O 0.76174889666205 0.73825110333795 0.47286470655200 15.999 > 9 61 O 0.26174889666205 0.23825110333795 0.97286470655200 15.999 > 9 62 O 0.76174889666205 0.23825110333795 0.97286470655200 15.999 > 9 63 O 0.26174889666205 0.73825110333795 0.97286470655200 15.999 > 9 64 O 0.76174889666205 0.73825110333795 0.97286470655200 15.999 > 9 65 O 0.26174889666205 0.02349779332410 0.47286470655200 15.999 > 17 66 O 0.76174889666205 0.02349779332410 0.47286470655200 15.999 > 17 67 O 0.26174889666205 0.52349779332410 0.47286470655200 15.999 > 17 68 O 0.76174889666205 0.52349779332410 0.47286470655200 15.999 > 17 69 O 0.26174889666205 0.02349779332410 0.97286470655200 15.999 > 17 70 O 0.76174889666205 0.02349779332410 0.97286470655200 15.999 > 17 71 O 0.26174889666205 0.52349779332410 0.97286470655200 15.999 > 17 72 O 0.76174889666205 0.52349779332410 0.97286470655200 15.999 > 17 73 Br 0.16666666666667 0.33333333333333 0.09654821510981 79.904 > 73 74 Br 0.66666666666667 0.33333333333333 0.09654821510981 79.904 > 73 75 Br 0.16666666666667 0.83333333333333 0.09654821510981 79.904 > 73 76 Br 0.66666666666667 0.83333333333333 0.09654821510981 79.904 > 73 77 Br 0.16666666666667 0.33333333333333 0.59654821510981 79.904 > 73 78 Br 0.66666666666667 0.33333333333333 0.59654821510981 79.904 > 73 79 Br 0.16666666666667 0.83333333333333 0.59654821510981 79.904 > 73 80 Br 0.66666666666667 0.83333333333333 0.59654821510981 79.904 > 73 81 Br 0.00000000000000 0.00000000000000 0.26321488177648 79.904 > 73 82 Br 0.50000000000000 0.00000000000000 0.26321488177648 79.904 > 73 83 Br 0.00000000000000 0.50000000000000 0.26321488177648 79.904 > 73 84 Br 0.50000000000000 0.50000000000000 0.26321488177648 79.904 > 73 85 Br 0.00000000000000 0.00000000000000 0.76321488177648 79.904 > 73 86 Br 0.50000000000000 0.00000000000000 0.76321488177648 79.904 > 73 87 Br 0.00000000000000 0.50000000000000 0.76321488177648 79.904 > 73 88 Br 0.50000000000000 0.50000000000000 0.76321488177648 79.904 > 73 89 Br 0.33333333333333 0.16666666666667 0.42988154844315 79.904 > 73 90 Br 0.83333333333333 0.16666666666667 0.42988154844315 79.904 > 73 91 Br 0.33333333333333 0.66666666666667 0.42988154844315 79.904 > 73 92 Br 0.83333333333333 0.66666666666667 0.42988154844315 79.904 > 73 93 Br 0.33333333333333 0.16666666666667 0.92988154844315 79.904 > 73 94 Br 0.83333333333333 0.16666666666667 0.92988154844315 79.904 > 73 95 Br 0.33333333333333 0.66666666666667 0.92988154844315 79.904 > 73 96 Br 0.83333333333333 0.66666666666667 0.92988154844315 79.904 > 73 97 Rb 0.16666666666667 0.33333333333333 0.33354432356753 85.468 > 97 98 Rb 0.66666666666667 0.33333333333333 0.33354432356753 85.468 > 97 99 Rb 0.16666666666667 0.83333333333333 0.33354432356753 85.468 > 97 100 Rb 0.66666666666667 0.83333333333333 0.33354432356753 85.468 > 97 101 Rb 0.16666666666667 0.33333333333333 0.83354432356753 85.468 > 97 102 Rb 0.66666666666667 0.33333333333333 0.83354432356753 85.468 > 97 103 Rb 0.16666666666667 0.83333333333333 0.83354432356753 85.468 > 97 104 Rb 0.66666666666667 0.83333333333333 0.83354432356753 85.468 > 97 105 Rb 0.00000000000000 0.00000000000000 0.00021099023420 85.468 > 97 106 Rb 0.50000000000000 0.00000000000000 0.00021099023420 85.468 > 97 107 Rb 0.00000000000000 0.50000000000000 0.00021099023420 85.468 > 97 108 Rb 0.50000000000000 0.50000000000000 0.00021099023420 85.468 > 97 109 Rb 0.00000000000000 0.00000000000000 0.50021099023420 85.468 > 97 110 Rb 0.50000000000000 0.00000000000000 0.50021099023420 85.468 > 97 111 Rb 0.00000000000000 0.50000000000000 0.50021099023420 85.468 > 97 112 Rb 0.50000000000000 0.50000000000000 0.50021099023420 85.468 > 97 113 Rb 0.33333333333333 0.16666666666667 0.16687765690087 85.468 > 97 114 Rb 0.83333333333333 0.16666666666667 0.16687765690087 85.468 > 97 115 Rb 0.33333333333333 0.66666666666667 0.16687765690087 85.468 > 97 116 Rb 0.83333333333333 0.66666666666667 0.16687765690087 85.468 > 97 117 Rb 0.33333333333333 0.16666666666667 0.66687765690087 85.468 > 97 118 Rb 0.83333333333333 0.16666666666667 0.66687765690087 85.468 > 97 119 Rb 0.33333333333333 0.66666666666667 0.66687765690087 85.468 > 97 120 Rb 0.83333333333333 0.66666666666667 0.66687765690087 85.468 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1589688 0.0000000 0.0000000 0.0000000 3.1589688 0.0000000 0.0000000 0.0000000 2.6608498 -------------------------- Born effective charges -------------------------- 1 O -1.8152030 -0.5442826 -0.6182910 -0.5442826 -1.1867196 -0.3569705 -0.1231466 -0.0710987 -0.9030108 2 O -1.8152030 0.5442826 0.6182910 0.5442826 -1.1867196 -0.3569705 0.1231466 -0.0710987 -0.9030108 3 O -0.8724779 0.0000000 -0.0000000 0.0000000 -2.1294447 0.7139410 0.0000000 0.1421974 -0.9030108 4 Br 3.1933554 -0.0000000 0.0000000 0.0000000 3.1933554 0.0000000 0.0000000 0.0000000 1.5153931 5 Rb 1.3095286 -0.0000000 0.0000000 0.0000000 1.3095286 0.0000000 0.0000000 0.0000000 1.1936394 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000019 (xxy) 0.00000019 (xxy) 0.00000019 (xyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 11 11 11 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.93, Number of G-points: 287, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/146) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 146 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 2.275 ( 0.000 0.000 0.000) 0.000 2.757 ( -0.000 0.000 -0.000) 0.000 2.757 ( 0.000 0.000 -0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 4.713 ( -0.000 0.000 -0.000) 0.000 4.713 ( 0.000 0.000 -0.000) 0.000 9.914 ( -0.000 0.000 0.000) 0.000 9.914 ( -0.000 0.000 -0.000) 0.000 11.792 ( 0.000 0.000 0.000) 0.000 22.201 ( 0.000 0.000 0.000) 0.000 22.201 ( -0.000 0.000 -0.000) 0.000 23.178 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/146) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 14.826 8.560 5.697) 18.042 0.433 ( 13.326 7.694 14.916) 21.431 0.679 ( 25.466 14.703 14.275) 32.687 2.354 ( -7.991 -4.614 12.201) 15.297 2.733 ( -1.684 -0.972 -1.326) 2.353 3.320 ( 1.924 1.111 -4.867) 5.349 3.735 ( -0.238 -0.137 -1.665) 1.688 4.722 ( 0.579 0.334 0.429) 0.794 4.879 ( 3.070 1.772 -8.914) 9.593 9.924 ( 0.587 0.339 0.791) 1.041 10.148 ( 7.812 4.510 -12.416) 15.347 11.990 ( -14.753 -8.518 24.845) 30.124 22.202 ( 0.117 0.067 -0.132) 0.189 23.062 ( 10.382 5.994 -19.846) 23.186 23.936 ( 22.356 12.907 -37.093) 45.191 ======================= Grid point 2 (3/146) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 15.199 8.775 4.885) 18.217 0.854 ( 13.161 7.599 13.572) 20.375 1.310 ( 22.754 13.137 13.191) 29.400 2.323 ( -5.365 -3.097 5.595) 8.347 2.663 ( -3.238 -1.869 -2.466) 4.479 3.292 ( -0.844 -0.487 -2.089) 2.305 3.702 ( -0.453 -0.262 -2.852) 2.899 4.742 ( 0.753 0.434 0.584) 1.047 4.828 ( -0.089 -0.051 -4.934) 4.935 9.953 ( 1.016 0.587 1.316) 1.763 10.168 ( 4.571 2.639 -5.719) 7.783 11.974 ( -7.067 -4.080 10.592) 13.371 22.200 ( -0.026 -0.015 -0.399) 0.400 23.035 ( 4.029 2.326 -10.246) 11.253 23.963 ( 10.263 5.925 -15.507) 19.517 ======================= Grid point 3 (4/146) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 14.967 8.641 3.913) 17.720 1.250 ( 12.647 7.302 11.704) 18.715 1.853 ( 18.151 10.480 11.005) 23.673 2.269 ( -5.000 -2.887 3.349) 6.675 2.552 ( -4.675 -2.699 -3.378) 6.369 3.236 ( -2.696 -1.557 -1.977) 3.688 3.657 ( -0.581 -0.335 -3.208) 3.277 4.760 ( 0.483 0.279 0.416) 0.696 4.775 ( -0.733 -0.423 -2.753) 2.881 9.990 ( 1.142 0.660 1.412) 1.932 10.197 ( 3.322 1.918 -3.100) 4.932 11.952 ( -4.231 -2.443 5.271) 7.187 22.191 ( -0.341 -0.197 -0.684) 0.789 22.993 ( 1.657 0.957 -6.918) 7.178 23.985 ( 5.242 3.026 -7.857) 9.918 ======================= Grid point 4 (5/146) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 13.461 7.771 2.855) 15.803 1.608 ( 11.471 6.623 9.515) 16.309 2.120 ( -3.682 -2.126 1.726) 4.589 2.342 ( 10.910 6.299 8.472) 15.182 2.404 ( -6.080 -3.510 -4.208) 8.185 3.139 ( -4.362 -2.518 -3.032) 5.879 3.612 ( -0.540 -0.312 -2.581) 2.656 4.742 ( -0.432 -0.250 -1.035) 1.149 4.769 ( 0.124 0.072 0.154) 0.211 10.025 ( 0.895 0.517 1.065) 1.484 10.226 ( 2.153 1.243 -1.533) 2.920 11.929 ( -2.407 -1.390 2.429) 3.692 22.174 ( -0.477 -0.276 -0.696) 0.888 22.950 ( 0.569 0.328 -4.426) 4.474 23.992 ( 2.258 1.303 -3.894) 4.686 ======================= Grid point 5 (6/146) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 8.107 4.681 1.402) 9.466 1.900 ( 8.198 4.733 6.209) 11.321 2.010 ( -5.501 -3.176 -0.141) 6.353 2.226 ( -6.253 -3.610 -4.349) 8.429 2.625 ( 7.254 4.188 5.202) 9.860 3.008 ( -4.258 -2.458 -3.118) 5.822 3.583 ( -0.234 -0.135 -1.008) 1.043 4.731 ( -0.093 -0.054 -0.177) 0.207 4.771 ( -0.008 -0.005 0.021) 0.023 10.046 ( 0.338 0.195 0.394) 0.555 10.244 ( 0.757 0.437 -0.455) 0.985 11.915 ( -0.796 -0.460 0.692) 1.151 22.160 ( -0.226 -0.130 -0.298) 0.396 22.922 ( 0.122 0.070 -1.567) 1.573 23.990 ( 0.575 0.332 -1.197) 1.369 ======================= Grid point 12 (7/146) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 0.000 4.515 13.621) 14.350 0.492 ( 0.000 5.452 17.217) 18.059 0.943 ( 0.000 25.586 20.795) 32.971 2.499 ( 0.000 -11.761 9.154) 14.904 2.785 ( 0.000 0.921 1.702) 1.935 3.179 ( -0.000 0.525 -7.646) 7.664 3.705 ( -0.000 -0.398 -3.404) 3.428 4.633 ( -0.000 -2.937 -4.703) 5.545 4.837 ( -0.000 8.377 -5.215) 9.867 9.936 ( 0.000 0.655 1.483) 1.621 10.050 ( -0.000 9.390 -5.395) 10.830 12.212 ( 0.000 -21.544 13.983) 25.684 22.268 ( 0.000 2.751 3.734) 4.638 22.776 ( -0.000 31.214 -25.051) 40.024 23.645 ( -0.000 15.837 -11.660) 19.666 ======================= Grid point 13 (8/146) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 10.664 8.097 8.771) 16.006 0.836 ( 13.935 3.092 14.789) 20.554 1.426 ( 7.205 21.970 18.012) 29.309 2.457 ( -5.805 -5.574 6.387) 10.275 2.720 ( -8.105 1.034 -0.458) 8.183 3.177 ( 7.474 -4.173 -4.686) 9.759 3.656 ( 0.282 -0.749 -4.717) 4.784 4.597 ( 6.732 -5.207 -5.990) 10.407 4.837 ( -1.453 5.644 -3.474) 6.785 9.967 ( 0.416 0.854 2.050) 2.260 10.097 ( 2.706 5.908 -2.985) 7.151 12.129 ( -6.075 -11.100 7.979) 14.960 22.281 ( -6.039 5.124 2.824) 8.408 22.849 ( 8.742 11.021 -13.303) 19.361 23.722 ( 9.070 8.689 -8.821) 15.348 ======================= Grid point 14 (9/146) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 11.571 9.050 6.164) 15.931 1.227 ( 14.635 2.871 12.027) 19.160 1.898 ( 9.658 16.110 13.356) 23.048 2.389 ( -7.044 -3.269 5.431) 9.476 2.592 ( -7.231 -0.765 -2.057) 7.557 3.175 ( 2.937 -3.970 -3.571) 6.094 3.601 ( 0.949 -1.037 -5.154) 5.342 4.595 ( 8.359 -5.984 -5.821) 11.814 4.818 ( -1.940 3.765 -2.391) 4.864 10.005 ( 0.419 0.857 2.217) 2.413 10.154 ( 2.413 4.497 -1.543) 5.332 12.045 ( -4.908 -6.057 4.414) 8.959 22.262 ( -5.841 5.142 1.719) 7.969 22.889 ( 4.286 3.402 -6.932) 8.832 23.825 ( 8.441 4.156 -6.298) 11.322 ======================= Grid point 15 (10/146) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 11.692 8.320 4.217) 14.957 1.579 ( 13.164 2.822 9.807) 16.656 2.184 ( -1.052 1.450 3.656) 4.071 2.370 ( -0.964 -0.058 4.888) 4.982 2.472 ( -4.682 3.864 1.691) 6.302 3.114 ( -1.313 -3.145 -3.876) 5.161 3.556 ( 1.787 -1.163 -4.539) 5.015 4.610 ( 8.202 -5.214 -4.841) 10.858 4.793 ( -1.505 1.965 -1.934) 3.141 10.039 ( 0.077 0.666 1.926) 2.040 10.207 ( 1.566 3.725 -0.544) 4.078 11.980 ( -3.378 -3.554 2.207) 5.376 22.238 ( -5.177 4.666 1.263) 7.083 22.895 ( 1.993 1.028 -3.054) 3.789 23.896 ( 5.849 1.478 -3.933) 7.202 ======================= Grid point 16 (11/146) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 9.521 5.629 2.118) 11.262 1.873 ( 10.058 1.997 7.201) 12.531 2.097 ( -7.987 -3.519 1.339) 8.830 2.243 ( -6.986 -4.411 -3.208) 8.863 2.650 ( 3.895 7.032 5.524) 9.753 3.010 ( -3.462 -1.522 -3.327) 5.037 3.537 ( 2.749 -1.096 -2.943) 4.174 4.636 ( 7.163 -3.895 -3.976) 9.071 4.766 ( -0.592 0.423 -1.825) 1.965 10.059 ( -0.532 0.298 1.273) 1.411 10.249 ( 0.389 2.943 0.176) 2.973 11.934 ( -1.944 -2.008 0.826) 2.914 22.220 ( -4.297 4.371 1.358) 6.278 22.907 ( 1.164 0.364 0.318) 1.261 23.940 ( 3.895 0.049 -1.898) 4.334 ======================= Grid point 17 (12/146) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( -1.386 -2.091 -1.345) 2.847 1.916 ( -8.675 -6.184 -4.004) 11.381 2.010 ( -0.761 0.895 2.375) 2.650 2.211 ( 5.866 2.308 4.565) 7.783 2.668 ( -7.573 -0.543 -3.511) 8.365 2.996 ( 3.235 2.548 1.369) 4.340 3.553 ( 3.488 -0.798 -0.909) 3.692 4.662 ( 5.634 -2.854 -3.058) 7.017 4.745 ( 0.779 -0.357 -1.979) 2.157 10.056 ( -1.206 -0.155 0.463) 1.301 10.272 ( -0.920 2.053 0.853) 2.405 11.906 ( -0.656 -0.941 -0.280) 1.181 22.218 ( -3.353 4.191 1.718) 5.636 22.944 ( 0.808 0.345 3.185) 3.304 23.976 ( 2.865 -0.710 0.158) 2.956 ======================= Grid point 18 (13/146) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -11.592 -6.787 -3.163) 13.800 1.624 ( -12.889 -7.838 -6.663) 16.492 2.087 ( 3.294 2.795 1.331) 4.520 2.349 ( -2.597 -2.089 -0.230) 3.341 2.465 ( -6.049 2.838 -0.744) 6.723 3.094 ( 5.556 0.824 -0.000) 5.617 3.600 ( 3.526 -0.436 0.679) 3.617 4.685 ( 3.914 -3.143 -0.890) 5.097 4.742 ( 2.550 0.603 -2.853) 3.873 10.032 ( -1.704 -0.524 -0.245) 1.800 10.277 ( -2.060 1.165 1.697) 2.912 11.889 ( 0.366 -0.248 -1.616) 1.675 22.229 ( -2.688 3.861 1.900) 5.074 23.005 ( 0.459 0.528 4.982) 5.031 24.018 ( 2.082 -1.333 2.489) 3.508 ======================= Grid point 19 (14/146) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -14.812 -7.359 -4.058) 17.030 1.273 ( -15.390 -7.144 -6.869) 18.305 1.974 ( -19.641 -4.862 -6.323) 21.199 2.216 ( 2.131 1.607 -0.928) 2.826 2.574 ( 2.989 4.723 4.449) 7.144 3.166 ( 6.294 -1.602 -1.861) 6.756 3.658 ( 2.902 -0.159 1.379) 3.217 4.700 ( 2.307 -3.802 0.401) 4.465 4.773 ( 4.045 2.104 -2.300) 5.107 9.995 ( -1.861 -0.637 -0.623) 2.064 10.272 ( -2.725 0.442 2.717) 3.874 11.872 ( 0.972 0.079 -3.394) 3.531 22.242 ( -2.428 3.171 1.618) 4.309 23.073 ( 0.096 0.681 5.415) 5.458 24.071 ( 1.131 -1.860 5.302) 5.732 ======================= Grid point 20 (15/146) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -16.318 -5.752 -4.166) 17.796 0.909 ( -17.992 -4.599 -4.641) 19.142 1.497 ( -27.264 -5.494 -6.668) 28.600 2.256 ( 2.086 1.363 -1.254) 2.789 2.686 ( 1.604 3.438 2.830) 4.733 3.220 ( 6.492 -2.443 -1.633) 7.126 3.708 ( 1.935 -0.002 1.124) 2.237 4.699 ( 1.351 -2.470 -0.267) 2.828 4.840 ( 4.252 1.540 0.060) 4.523 9.957 ( -1.646 -0.430 -0.537) 1.784 10.269 ( -2.565 0.055 3.374) 4.238 11.839 ( 0.781 0.046 -4.925) 4.987 22.244 ( -2.266 1.966 0.913) 3.136 23.136 ( 0.037 0.611 4.285) 4.329 24.144 ( 0.843 -1.559 7.974) 8.168 ======================= Grid point 21 (16/146) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -17.622 0.000 0.000) 17.622 0.580 ( -19.589 0.000 0.000) 19.589 0.979 ( -31.836 0.000 0.000) 31.836 2.270 ( 0.570 -0.000 -0.000) 0.570 2.737 ( 1.122 -0.000 -0.000) 1.122 3.287 ( 5.143 -0.000 -0.000) 5.143 3.736 ( 0.943 -0.000 -0.000) 0.943 4.700 ( 0.822 -0.000 -0.000) 0.822 4.910 ( 3.425 -0.000 -0.000) 3.425 9.931 ( -1.160 0.000 0.000) 1.160 10.267 ( -1.370 0.000 0.000) 1.370 11.799 ( -0.489 0.000 0.000) 0.489 22.228 ( -1.757 0.000 0.000) 1.757 23.171 ( 0.421 -0.000 -0.000) 0.421 24.230 ( 2.340 -0.000 -0.000) 2.340 ======================= Grid point 24 (17/146) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.000 7.079 12.656) 14.501 0.934 ( 0.000 4.870 13.799) 14.633 1.762 ( 0.000 20.734 15.872) 26.112 2.510 ( 0.000 -3.954 3.804) 5.486 2.854 ( 0.000 1.149 2.479) 2.732 2.976 ( -0.000 -6.524 -4.458) 7.902 3.581 ( -0.000 -1.477 -6.237) 6.410 4.422 ( -0.000 -4.505 -7.784) 8.993 4.850 ( -0.000 4.098 -3.537) 5.414 10.000 ( 0.000 1.375 2.562) 2.908 10.111 ( 0.000 5.935 -0.823) 5.991 12.141 ( -0.000 -10.783 4.375) 11.636 22.448 ( 0.000 4.547 6.327) 7.791 22.730 ( -0.000 12.796 -12.353) 17.786 23.652 ( -0.000 6.436 -4.588) 7.904 ======================= Grid point 25 (18/146) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 6.287 8.238 9.016) 13.736 1.190 ( 9.842 2.846 11.550) 15.439 2.090 ( 2.454 14.848 10.492) 18.346 2.493 ( -3.341 -2.614 2.860) 5.116 2.721 ( -11.085 -1.060 1.728) 11.269 3.030 ( 7.541 -3.372 -1.341) 8.368 3.501 ( 1.427 -2.050 -6.705) 7.156 4.347 ( 6.794 -4.883 -7.800) 11.439 4.831 ( -0.809 2.399 -3.512) 4.330 10.042 ( -0.177 1.477 2.730) 3.108 10.165 ( 1.002 5.385 0.106) 5.479 12.078 ( -2.357 -7.596 2.399) 8.307 22.463 ( -9.301 7.026 3.000) 12.036 22.776 ( 6.453 5.144 -5.459) 9.895 23.698 ( 5.388 3.999 -3.508) 7.571 ======================= Grid point 26 (19/146) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 8.037 8.094 5.532) 12.677 1.498 ( 13.409 1.095 8.979) 16.174 2.253 ( -1.466 1.865 1.687) 2.911 2.432 ( -4.949 -3.209 0.703) 5.940 2.654 ( -6.035 6.216 7.493) 11.454 3.054 ( 1.585 -1.851 -2.033) 3.174 3.444 ( 3.036 -2.133 -5.929) 6.994 4.353 ( 10.294 -4.819 -6.643) 13.165 4.793 ( -0.943 0.895 -3.286) 3.534 10.077 ( -0.677 1.211 2.465) 2.829 10.227 ( 0.880 4.878 0.535) 4.986 12.007 ( -2.503 -4.960 1.204) 5.685 22.411 ( -8.381 6.975 1.045) 10.954 22.844 ( 3.478 1.742 -0.475) 3.919 23.777 ( 6.323 1.753 -2.798) 7.134 ======================= Grid point 27 (20/146) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 7.712 5.568 2.501) 9.835 1.792 ( 12.918 0.357 6.886) 14.643 2.170 ( -5.343 -4.436 -1.516) 7.108 2.302 ( -8.565 -3.556 0.119) 9.275 2.752 ( -1.472 6.417 5.014) 8.275 3.019 ( -2.083 0.576 -1.479) 2.619 3.424 ( 4.637 -2.014 -4.403) 6.704 4.406 ( 10.767 -4.163 -5.410) 12.749 4.749 ( -0.645 -0.179 -2.898) 2.974 10.095 ( -1.366 0.707 1.813) 2.378 10.282 ( 0.163 4.176 0.746) 4.246 11.950 ( -1.934 -3.084 0.487) 3.672 22.366 ( -6.530 6.087 0.835) 8.966 22.906 ( 1.847 1.058 2.635) 3.387 23.846 ( 5.545 0.139 -1.865) 5.852 ======================= Grid point 28 (21/146) ======================= q-point: (-0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 2.344 -0.247 -1.401) 2.742 1.937 ( -3.266 -5.054 -0.686) 6.056 2.078 ( -2.321 -0.569 2.750) 3.643 2.199 ( 1.660 0.091 2.723) 3.190 2.754 ( -6.841 1.409 -0.911) 7.043 3.002 ( -0.431 2.542 -0.194) 2.585 3.451 ( 6.176 -1.621 -2.357) 6.807 4.472 ( 9.792 -3.246 -4.196) 11.136 4.710 ( -0.008 -0.661 -2.452) 2.540 10.089 ( -2.060 0.136 0.984) 2.287 10.318 ( -0.757 3.197 0.929) 3.414 11.908 ( -1.299 -1.766 -0.055) 2.193 22.342 ( -4.848 5.141 1.166) 7.162 22.978 ( 1.248 1.167 4.402) 4.722 23.906 ( 5.009 -0.771 -0.578) 5.101 ======================= Grid point 29 (22/146) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -7.287 -5.519 -4.256) 10.083 1.723 ( -13.634 -5.013 -2.373) 14.719 2.090 ( 1.145 0.895 2.217) 2.651 2.371 ( 6.118 2.848 5.000) 8.399 2.586 ( -11.707 0.238 -2.437) 11.960 3.016 ( 2.302 -0.005 -2.521) 3.414 3.519 ( 6.492 -0.964 -0.638) 6.594 4.547 ( 8.589 -2.327 -2.222) 9.172 4.685 ( 0.925 -0.452 -2.236) 2.462 10.061 ( -2.519 -0.271 0.265) 2.547 10.335 ( -1.532 2.040 1.152) 2.799 11.877 ( -0.947 -0.895 -0.651) 1.456 22.333 ( -3.663 3.956 1.322) 5.551 23.056 ( 0.935 1.267 4.520) 4.787 23.972 ( 4.884 -1.174 0.847) 5.094 ======================= Grid point 30 (23/146) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -12.374 -4.635 -3.619) 13.700 1.436 ( -17.152 -3.126 -1.468) 17.496 2.134 ( -2.245 -0.136 0.512) 2.307 2.260 ( -15.392 -0.061 -1.888) 15.507 2.611 ( 5.078 3.428 4.002) 7.318 3.019 ( 5.075 -2.264 -3.707) 6.680 3.602 ( 5.517 -0.348 0.192) 5.531 4.633 ( 6.006 -2.226 0.926) 6.472 4.683 ( 3.124 0.876 -2.909) 4.358 10.020 ( -2.584 -0.321 -0.102) 2.606 10.335 ( -1.904 0.893 1.135) 2.390 11.848 ( -0.990 -0.366 -1.057) 1.494 22.324 ( -3.058 2.260 0.916) 3.912 23.121 ( 0.765 0.907 2.958) 3.187 24.049 ( 4.843 -0.980 1.696) 5.224 ======================= Grid point 31 (24/146) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -15.157 0.000 0.000) 15.157 1.146 ( -18.734 0.000 0.000) 18.734 1.843 ( -26.037 0.000 0.000) 26.037 2.225 ( 2.338 -0.000 -0.000) 2.338 2.703 ( 1.628 -0.000 -0.000) 1.628 3.080 ( 7.916 -0.000 -0.000) 7.916 3.672 ( 3.802 -0.000 -0.000) 3.802 4.670 ( 1.222 -0.000 -0.000) 1.222 4.758 ( 6.779 -0.000 -0.000) 6.779 9.982 ( -2.246 0.000 0.000) 2.246 10.318 ( -1.900 0.000 0.000) 1.900 11.822 ( -1.103 0.000 0.000) 1.103 22.297 ( -2.760 0.000 0.000) 2.760 23.154 ( 0.713 -0.000 -0.000) 0.713 24.128 ( 4.538 -0.000 -0.000) 4.538 ======================= Grid point 36 (25/146) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 0.000 6.830 8.690) 11.052 1.262 ( 0.000 3.412 9.078) 9.698 2.258 ( 0.000 6.986 3.977) 8.038 2.515 ( -0.000 -2.064 0.852) 2.233 2.889 ( 0.000 -0.156 5.596) 5.598 2.909 ( 0.000 -0.334 0.791) 0.859 3.390 ( -0.000 -2.623 -6.750) 7.241 4.172 ( -0.000 -3.377 -7.597) 8.314 4.809 ( -0.000 1.052 -3.929) 4.067 10.090 ( 0.000 1.800 2.808) 3.335 10.211 ( 0.000 5.327 0.965) 5.413 12.050 ( -0.000 -6.696 0.994) 6.770 22.662 ( -0.000 5.806 -7.642) 9.597 22.684 ( 0.000 4.894 7.022) 8.559 23.660 ( -0.000 3.126 -1.960) 3.690 ======================= Grid point 37 (26/146) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 4.513 6.406 5.167) 9.386 1.434 ( 7.860 1.530 6.890) 10.564 2.271 ( -1.675 -2.943 -1.819) 3.844 2.492 ( -3.553 -0.599 1.564) 3.928 2.856 ( -4.237 1.904 3.212) 5.648 3.013 ( 1.894 1.675 2.973) 3.903 3.320 ( 2.099 -2.034 -4.950) 5.748 4.120 ( 6.496 -2.569 -6.089) 9.267 4.767 ( -0.405 0.097 -3.589) 3.613 10.130 ( -0.787 1.611 2.497) 3.074 10.271 ( 0.373 4.896 1.171) 5.048 11.998 ( -1.007 -4.966 0.279) 5.075 22.572 ( -6.202 4.950 -3.170) 8.545 22.831 ( 3.060 3.226 4.323) 6.201 23.693 ( 3.623 1.886 -1.455) 4.336 ======================= Grid point 38 (27/146) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 5.348 4.597 1.869) 7.295 1.665 ( 13.007 0.222 5.136) 13.986 2.160 ( -3.592 -5.611 -2.909) 7.270 2.420 ( -7.843 -1.231 1.619) 8.103 2.856 ( -0.711 0.940 0.408) 1.248 3.061 ( -2.145 3.080 2.536) 4.530 3.296 ( 3.158 -1.464 -3.723) 5.096 4.166 ( 9.774 -2.210 -4.380) 10.936 4.722 ( -0.585 -0.376 -2.800) 2.885 10.147 ( -1.734 1.061 1.850) 2.748 10.326 ( 0.116 4.093 1.027) 4.222 11.948 ( -1.145 -3.263 0.009) 3.459 22.499 ( -5.296 4.187 -1.571) 6.932 22.935 ( 1.549 2.303 4.577) 5.353 23.752 ( 4.795 0.542 -1.199) 4.972 ======================= Grid point 39 (28/146) ======================= q-point: (-0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 2.690 0.540 -1.046) 2.936 1.894 ( 7.609 -1.700 2.623) 8.226 2.060 ( 2.137 -1.782 -0.591) 2.845 2.287 ( -9.647 -1.513 1.267) 9.847 2.845 ( -2.801 0.862 -0.235) 2.940 3.052 ( -4.164 1.924 0.213) 4.592 3.314 ( 5.855 -1.294 -2.319) 6.429 4.257 ( 10.316 -1.794 -2.992) 10.890 4.683 ( -0.527 -0.486 -1.942) 2.070 10.138 ( -2.568 0.430 1.041) 2.804 10.364 ( -0.458 2.892 0.785) 3.032 11.910 ( -1.051 -1.832 -0.084) 2.114 22.451 ( -4.153 3.287 -0.340) 5.308 23.023 ( 1.219 1.831 4.271) 4.804 23.816 ( 5.217 -0.372 -0.655) 5.271 ======================= Grid point 40 (29/146) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -4.153 -2.284 -2.168) 5.212 1.842 ( -7.867 -2.143 -0.695) 8.184 2.134 ( -3.722 0.023 1.434) 3.988 2.283 ( 12.396 0.981 2.377) 12.660 2.754 ( -10.731 0.630 -0.300) 10.754 2.994 ( -2.756 0.066 -1.773) 3.278 3.392 ( 7.903 -0.762 -0.812) 7.981 4.370 ( 10.076 -1.042 -1.429) 10.230 4.657 ( -0.103 -0.320 -1.095) 1.145 10.105 ( -3.054 0.015 0.347) 3.074 10.378 ( -1.023 1.429 0.513) 1.831 11.882 ( -1.120 -0.742 -0.159) 1.353 22.420 ( -3.345 1.960 0.254) 3.885 23.094 ( 1.108 1.127 2.688) 3.119 23.888 ( 5.672 -0.577 0.001) 5.702 ======================= Grid point 41 (30/146) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -9.554 0.000 0.000) 9.554 1.656 ( -14.725 0.000 0.000) 14.725 2.122 ( 1.159 -0.000 -0.000) 1.159 2.483 ( 1.353 -0.000 -0.000) 1.353 2.558 ( -6.855 0.000 0.000) 6.855 2.953 ( -0.397 0.000 0.000) 0.397 3.502 ( 7.576 -0.000 -0.000) 7.576 4.503 ( 9.536 -0.000 -0.000) 9.536 4.652 ( 0.497 -0.000 -0.000) 0.497 10.061 ( -3.050 0.000 0.000) 3.050 10.369 ( -1.448 0.000 0.000) 1.448 11.860 ( -1.312 0.000 0.000) 1.312 22.384 ( -3.080 0.000 0.000) 3.080 23.130 ( 0.964 -0.000 -0.000) 0.964 23.971 ( 5.835 -0.000 -0.000) 5.835 ======================= Grid point 48 (31/146) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 0.000 3.736 2.712) 4.617 1.461 ( 0.000 2.106 4.753) 5.198 2.221 ( -0.000 -5.355 -2.530) 5.922 2.543 ( 0.000 0.743 1.868) 2.010 2.834 ( -0.000 -3.758 -3.935) 5.441 3.118 ( 0.000 4.718 6.274) 7.850 3.255 ( -0.000 -0.843 -2.036) 2.204 3.997 ( -0.000 -0.833 -4.582) 4.657 4.732 ( -0.000 -0.163 -2.866) 2.871 10.176 ( 0.000 1.537 2.113) 2.613 10.321 ( 0.000 4.249 1.258) 4.431 11.966 ( -0.000 -3.983 -0.191) 3.988 22.595 ( -0.000 2.346 -4.269) 4.872 22.904 ( 0.000 3.738 5.504) 6.654 23.671 ( 0.000 1.612 -0.648) 1.737 ======================= Grid point 49 (32/146) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 4.919 2.445 0.316) 5.502 1.564 ( 6.493 0.844 3.188) 7.282 2.132 ( -2.467 -4.754 -2.035) 5.729 2.531 ( -4.999 0.146 1.542) 5.234 2.786 ( 3.671 -2.942 -3.372) 5.788 3.177 ( -3.328 2.608 3.595) 5.550 3.241 ( 0.336 0.155 -1.318) 1.369 3.997 ( 5.853 -0.393 -2.803) 6.502 4.702 ( -0.484 -0.134 -1.780) 1.849 10.198 ( -1.264 1.038 1.451) 2.186 10.367 ( 0.090 3.136 0.942) 3.275 11.932 ( -0.384 -2.590 -0.250) 2.630 22.554 ( -2.230 1.701 -2.380) 3.678 22.991 ( 0.756 2.519 4.024) 4.807 23.695 ( 2.394 0.827 -0.440) 2.571 ======================= Grid point 50 (33/146) ======================= q-point: (-0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 3.315 0.618 -0.619) 3.428 1.747 ( 13.055 0.189 1.800) 13.180 2.039 ( -2.817 -2.324 -1.052) 3.801 2.435 ( -9.220 -0.420 0.760) 9.261 2.810 ( 4.732 -0.993 -1.483) 5.058 3.156 ( -5.668 0.938 1.429) 5.921 3.236 ( 1.468 0.161 -1.097) 1.840 4.081 ( 8.769 -0.424 -1.396) 8.890 4.675 ( -0.889 -0.116 -0.878) 1.255 10.189 ( -2.400 0.411 0.669) 2.525 10.395 ( -0.168 1.652 0.472) 1.726 11.907 ( -0.528 -1.174 -0.121) 1.293 22.512 ( -2.671 1.155 -0.796) 3.017 23.058 ( 1.187 1.309 2.367) 2.954 23.741 ( 3.830 0.088 -0.286) 3.842 ======================= Grid point 51 (34/146) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -0.205 0.000 0.000) 0.205 1.891 ( 0.680 -0.000 -0.000) 0.680 2.063 ( 11.052 -0.000 -0.000) 11.052 2.289 ( -9.777 0.000 0.000) 9.777 2.841 ( -0.456 0.000 0.000) 0.456 3.064 ( -7.265 0.000 0.000) 7.265 3.280 ( 5.507 -0.000 -0.000) 5.507 4.210 ( 9.886 -0.000 -0.000) 9.886 4.657 ( -0.754 0.000 0.000) 0.754 10.153 ( -3.042 0.000 0.000) 3.042 10.399 ( -0.582 0.000 0.000) 0.582 11.892 ( -0.793 0.000 0.000) 0.793 22.473 ( -2.874 0.000 0.000) 2.874 23.097 ( 1.276 -0.000 -0.000) 1.276 23.805 ( 5.034 -0.000 -0.000) 5.034 ======================= Grid point 60 (35/146) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -0.000 0.742 -0.409) 0.847 1.555 ( 0.000 0.785 1.479) 1.675 2.102 ( -0.000 -2.687 -1.015) 2.872 2.589 ( 0.000 0.398 1.005) 1.081 2.696 ( -0.000 -2.107 -2.183) 3.034 3.231 ( -0.000 -0.080 -0.181) 0.199 3.251 ( 0.000 1.297 1.373) 1.888 3.929 ( -0.000 0.162 -1.316) 1.325 4.692 ( -0.000 0.047 -0.734) 0.735 10.228 ( 0.000 0.602 0.775) 0.981 10.395 ( 0.000 1.683 0.539) 1.768 11.914 ( -0.000 -1.377 -0.200) 1.392 22.556 ( -0.000 0.602 -1.355) 1.482 23.037 ( 0.000 1.399 2.090) 2.515 23.682 ( 0.000 0.542 -0.104) 0.552 ======================= Grid point 61 (36/146) ======================= q-point: (-0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 5.000 -0.000 -0.000) 5.000 1.608 ( 6.240 -0.000 -0.000) 6.240 2.065 ( -2.473 0.000 0.000) 2.473 2.551 ( -5.696 0.000 0.000) 5.696 2.715 ( 4.873 -0.000 -0.000) 4.873 3.224 ( -0.856 0.000 0.000) 0.856 3.241 ( -2.807 0.000 0.000) 2.807 3.965 ( 5.443 -0.000 -0.000) 5.443 4.683 ( -0.678 0.000 0.000) 0.678 10.224 ( -1.454 0.000 0.000) 1.454 10.406 ( 0.013 -0.000 -0.000) 0.013 11.906 ( -0.190 0.000 0.000) 0.190 22.541 ( -1.381 0.000 0.000) 1.381 23.061 ( 0.843 -0.000 -0.000) 0.843 23.698 ( 1.932 -0.000 -0.000) 1.932 ======================= Grid point 133 (37/146) ======================= q-point: ( 0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 -0.000 17.313) 17.313 0.607 ( 0.000 -0.000 17.313) 17.313 0.963 ( 0.000 -0.000 26.858) 26.858 2.765 ( -0.000 0.000 0.460) 0.460 2.765 ( 0.000 -0.000 0.460) 0.460 3.047 ( -0.000 0.000 -2.538) 2.538 3.660 ( -0.000 0.000 -5.099) 5.099 4.638 ( -0.000 0.000 -4.415) 4.415 4.638 ( -0.000 0.000 -4.415) 4.415 9.953 ( 0.000 -0.000 2.232) 2.232 9.953 ( 0.000 -0.000 2.232) 2.232 12.502 ( -0.000 0.000 -2.852) 2.852 22.264 ( 0.000 -0.000 3.659) 3.659 22.264 ( 0.000 -0.000 3.659) 3.659 23.501 ( 0.000 -0.000 0.357) 0.357 ======================= Grid point 134 (38/146) ======================= q-point: ( 0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 1.571 0.907 14.395) 14.509 0.961 ( 9.542 5.509 15.147) 18.730 1.380 ( 11.508 6.644 21.903) 25.619 2.657 ( -10.262 -5.925 5.391) 13.018 2.701 ( -3.965 -2.289 -0.530) 4.609 3.122 ( 6.554 3.784 -5.011) 9.077 3.597 ( 0.306 0.177 -6.434) 6.443 4.593 ( 4.062 2.345 -8.211) 9.456 4.655 ( 3.496 2.019 -4.406) 5.976 9.986 ( 0.388 0.224 2.757) 2.793 10.016 ( 3.286 1.897 1.234) 3.990 12.347 ( -10.061 -5.809 0.698) 11.639 22.259 ( -2.350 -1.357 3.449) 4.388 22.551 ( 16.847 9.727 -2.746) 19.646 23.564 ( 6.242 3.604 -1.310) 7.326 ======================= Grid point 135 (39/146) ======================= q-point: ( 0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 7.571 4.371 9.885) 13.196 1.310 ( 9.914 5.724 12.797) 17.170 1.842 ( 13.292 7.674 15.104) 21.534 2.539 ( -8.790 -5.075 6.825) 12.231 2.599 ( -5.352 -3.090 -1.289) 6.313 3.148 ( 2.027 1.170 -5.059) 5.574 3.534 ( 1.139 0.657 -6.929) 7.053 4.589 ( 5.125 2.959 -8.634) 10.468 4.672 ( 3.369 1.945 -4.715) 6.112 10.026 ( 0.340 0.196 2.915) 2.941 10.093 ( 3.283 1.895 0.837) 3.882 12.180 ( -8.121 -4.689 1.583) 9.510 22.248 ( -2.552 -1.473 3.188) 4.342 22.761 ( 8.288 4.785 -2.915) 10.004 23.690 ( 8.386 4.841 -3.000) 10.137 ======================= Grid point 136 (40/146) ======================= q-point: ( 0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 10.013 5.781 6.508) 13.267 1.633 ( 9.510 5.491 10.555) 15.232 2.185 ( 6.703 3.870 5.892) 9.727 2.461 ( -6.844 -3.951 -2.096) 8.175 2.485 ( -4.006 -2.313 9.765) 10.805 3.095 ( -1.403 -0.810 -5.130) 5.380 3.492 ( 2.253 1.301 -6.304) 6.820 4.599 ( 4.920 2.840 -7.293) 9.244 4.681 ( 3.073 1.774 -5.080) 6.197 10.061 ( -0.078 -0.045 2.669) 2.670 10.163 ( 2.752 1.589 0.939) 3.313 12.061 ( -5.626 -3.248 1.038) 6.579 22.232 ( -2.574 -1.486 3.161) 4.339 22.849 ( 3.477 2.007 -0.454) 4.041 23.807 ( 6.830 3.943 -3.083) 8.468 ======================= Grid point 137 (41/146) ======================= q-point: ( 0.45 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 9.561 5.520 3.543) 11.595 1.911 ( 7.564 4.367 8.045) 11.874 2.190 ( -6.872 -3.967 2.238) 8.244 2.285 ( -7.894 -4.558 -2.835) 9.546 2.629 ( 4.649 2.684 6.798) 8.662 2.993 ( -2.893 -1.670 -4.118) 5.303 3.485 ( 3.384 1.954 -4.672) 6.091 4.615 ( 4.241 2.448 -6.045) 7.780 4.681 ( 2.944 1.700 -5.224) 6.233 10.080 ( -0.770 -0.445 2.091) 2.272 10.220 ( 1.907 1.101 1.151) 2.484 11.979 ( -3.657 -2.111 0.429) 4.245 22.222 ( -2.232 -1.288 3.525) 4.366 22.908 ( 1.889 1.091 2.072) 3.009 23.891 ( 4.891 2.824 -2.161) 6.047 ======================= Grid point 138 (42/146) ======================= q-point: (-0.45 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 2.940 1.698 -0.611) 3.450 1.965 ( -8.821 -5.093 -3.067) 10.638 2.079 ( -5.797 -3.347 3.963) 7.779 2.227 ( 4.672 2.697 5.103) 7.426 2.666 ( -5.225 -3.016 -1.921) 6.331 2.962 ( 3.261 1.883 -0.249) 3.774 3.519 ( 4.139 2.390 -2.751) 5.515 4.631 ( 3.766 2.174 -4.890) 6.543 4.681 ( 2.956 1.707 -5.154) 6.182 10.076 ( -1.539 -0.888 1.348) 2.231 10.262 ( 0.860 0.496 1.480) 1.782 11.924 ( -2.209 -1.276 -0.191) 2.558 22.226 ( -1.729 -0.998 4.087) 4.548 22.974 ( 1.420 0.820 3.834) 4.169 23.959 ( 3.863 2.230 -0.724) 4.519 ======================= Grid point 139 (43/146) ======================= q-point: (-0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -9.196 -5.310 -3.493) 11.179 1.675 ( -13.599 -7.851 -6.416) 16.962 2.096 ( 1.045 0.604 4.826) 4.975 2.405 ( 5.585 3.224 5.862) 8.715 2.449 ( -12.457 -7.192 -3.250) 14.747 3.043 ( 5.416 3.127 -2.679) 6.803 3.579 ( 4.184 2.416 -1.331) 5.011 4.661 ( 4.043 2.334 -3.028) 5.565 4.681 ( 2.827 1.632 -5.094) 6.050 10.051 ( -2.128 -1.229 0.664) 2.545 10.288 ( -0.153 -0.089 1.923) 1.931 11.884 ( -1.308 -0.755 -0.971) 1.796 22.243 ( -1.480 -0.855 4.458) 4.774 23.046 ( 1.187 0.685 4.300) 4.514 24.030 ( 3.434 1.983 0.658) 4.020 ======================= Grid point 140 (44/146) ======================= q-point: (-0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -13.797 -7.965 -3.736) 16.363 1.308 ( -15.525 -8.963 -7.545) 19.449 2.068 ( -15.995 -9.235 0.268) 18.472 2.222 ( -1.046 -0.604 1.714) 2.096 2.564 ( 4.157 2.400 5.151) 7.041 3.106 ( 5.850 3.378 -5.631) 8.795 3.646 ( 3.551 2.050 -0.681) 4.156 4.675 ( 2.442 1.410 -5.162) 5.882 4.726 ( 4.600 2.656 -0.615) 5.347 10.011 ( -2.315 -1.337 0.259) 2.686 10.300 ( -0.880 -0.508 2.089) 2.323 11.847 ( -0.967 -0.559 -1.580) 1.935 22.263 ( -1.684 -0.972 4.420) 4.829 23.112 ( 1.001 0.578 3.415) 3.606 24.106 ( 3.240 1.871 0.967) 3.864 ======================= Grid point 141 (45/146) ======================= q-point: (-0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -16.513 -9.534 -7.177) 20.374 0.936 ( -15.318 -8.844 -3.096) 17.957 1.663 ( -24.012 -13.863 2.522) 27.841 2.266 ( 0.526 0.304 3.304) 3.360 2.683 ( 2.576 1.487 4.204) 5.150 3.154 ( 6.275 3.623 -6.850) 9.971 3.698 ( 2.469 1.425 -0.858) 2.977 4.661 ( 2.068 1.194 -5.205) 5.727 4.820 ( 4.418 2.550 1.123) 5.223 9.971 ( -2.016 -1.164 0.285) 2.346 10.297 ( -1.256 -0.725 0.661) 1.594 11.815 ( -0.890 -0.514 -0.146) 1.038 22.274 ( -2.121 -1.225 4.112) 4.786 23.156 ( 0.755 0.436 1.010) 1.335 24.167 ( 3.151 1.819 -2.611) 4.478 ======================= Grid point 142 (46/146) ======================= q-point: (-0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( -15.615 -9.015 -2.335) 18.181 0.613 ( -15.118 -8.729 0.940) 17.483 1.237 ( -25.949 -14.982 11.589) 32.127 2.320 ( 0.776 0.448 5.885) 5.953 2.758 ( 0.917 0.530 3.019) 3.200 3.196 ( 5.639 3.256 -7.107) 9.639 3.720 ( 1.264 0.730 -1.850) 2.356 4.643 ( 2.077 1.199 -5.038) 5.579 4.902 ( 2.207 1.274 0.087) 2.550 9.943 ( -1.346 -0.777 0.747) 1.725 10.242 ( -2.973 -1.717 -4.989) 6.056 11.855 ( 2.506 1.447 8.764) 9.229 22.273 ( -2.403 -1.387 3.839) 4.736 23.143 ( -1.026 -0.592 -5.447) 5.574 24.095 ( -2.455 -1.418 -17.961) 18.184 ======================= Grid point 145 (47/146) ======================= q-point: ( 0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 0.000 -2.340 15.507) 15.682 1.058 ( 0.000 2.027 14.958) 15.095 1.643 ( 0.000 14.436 18.635) 23.572 2.650 ( -0.000 -7.848 2.190) 8.147 2.839 ( 0.000 3.024 1.314) 3.297 3.003 ( -0.000 -1.513 -2.705) 3.100 3.513 ( -0.000 0.001 -7.842) 7.842 4.417 ( -0.000 -5.284 -7.893) 9.498 4.657 ( -0.000 10.253 -6.618) 12.203 10.018 ( 0.000 0.414 3.214) 3.241 10.042 ( 0.000 2.978 2.462) 3.864 12.339 ( -0.000 -8.621 -1.704) 8.788 22.428 ( 0.000 9.505 -0.691) 9.530 22.442 ( 0.000 4.524 6.362) 7.807 23.543 ( 0.000 3.469 -0.213) 3.475 ======================= Grid point 146 (48/146) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 1.428 1.741 12.153) 12.360 1.314 ( 10.146 0.049 12.649) 16.215 1.973 ( 3.948 13.112 12.292) 18.402 2.597 ( -2.702 -5.863 1.871) 6.721 2.758 ( -10.630 0.086 3.765) 11.277 3.043 ( 5.419 -1.022 -2.762) 6.167 3.431 ( 1.420 0.207 -8.318) 8.441 4.341 ( 7.768 -5.081 -8.558) 12.625 4.663 ( -0.098 9.400 -7.077) 11.767 10.061 ( 0.083 0.410 3.359) 3.385 10.105 ( 0.996 3.151 2.358) 4.060 12.220 ( -3.806 -7.079 -1.051) 8.106 22.384 ( -7.726 4.449 3.192) 9.470 22.669 ( 8.735 5.068 1.929) 10.281 23.606 ( 4.760 3.701 -0.886) 6.094 ======================= Grid point 147 (49/146) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 5.438 4.243 8.072) 10.617 1.607 ( 12.119 -0.363 10.012) 15.724 2.214 ( 3.102 6.414 4.229) 8.285 2.500 ( -5.590 -4.460 -0.512) 7.169 2.686 ( -8.119 0.513 8.901) 12.058 3.041 ( 0.570 -0.620 -3.667) 3.762 3.379 ( 3.254 0.736 -7.577) 8.279 4.351 ( 11.028 -4.368 -7.873) 14.237 4.656 ( 0.012 7.840 -7.007) 10.515 10.098 ( -0.426 0.136 3.133) 3.165 10.173 ( 1.149 3.091 2.147) 3.935 12.100 ( -3.953 -4.978 -0.614) 6.386 22.349 ( -6.281 2.628 3.625) 7.713 22.819 ( 4.496 2.585 2.401) 5.715 23.708 ( 6.517 3.157 -1.656) 7.428 ======================= Grid point 148 (50/146) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 7.199 4.455 4.331) 9.510 1.880 ( 11.348 -0.365 7.776) 13.761 2.238 ( -3.100 -4.119 -0.373) 5.169 2.355 ( -8.378 -2.600 -0.851) 8.813 2.725 ( -2.857 3.491 6.772) 8.137 2.985 ( -2.388 0.376 -2.742) 3.656 3.373 ( 5.176 1.114 -5.954) 7.968 4.400 ( 10.821 -3.327 -6.805) 13.209 4.642 ( 0.320 6.243 -6.558) 9.060 10.117 ( -1.199 -0.368 2.577) 2.866 10.236 ( 0.791 2.785 1.993) 3.515 12.007 ( -3.121 -3.304 -0.447) 4.567 22.327 ( -5.020 1.634 4.165) 6.724 22.918 ( 2.447 1.590 3.565) 4.607 23.806 ( 6.146 2.132 -1.690) 6.721 ======================= Grid point 149 (51/146) ======================= q-point: (-0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 4.411 1.411 0.154) 4.634 2.010 ( -5.103 -5.023 -1.025) 7.233 2.160 ( -0.410 -3.475 3.729) 5.114 2.237 ( -0.930 -0.607 2.821) 3.031 2.732 ( -5.888 0.631 0.549) 5.948 2.948 ( -0.667 2.467 -1.208) 2.827 3.415 ( 6.599 1.472 -4.124) 7.920 4.457 ( 9.511 -1.920 -5.651) 11.228 4.627 ( 0.824 4.831 -5.793) 7.588 10.113 ( -2.002 -0.978 1.857) 2.901 10.287 ( 0.161 2.216 1.940) 2.949 11.940 ( -2.290 -2.110 -0.462) 3.149 22.323 ( -3.870 1.028 4.789) 6.242 23.004 ( 1.704 1.351 3.983) 4.538 23.891 ( 5.671 1.379 -1.090) 5.937 ======================= Grid point 150 (52/146) ======================= q-point: (-0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -4.899 -4.986 -3.484) 7.810 1.768 ( -13.869 -5.241 -4.121) 15.388 2.144 ( -0.505 -1.865 4.362) 4.771 2.397 ( 7.131 1.430 5.824) 9.317 2.587 ( -12.200 -2.031 0.316) 12.372 2.956 ( 2.520 2.256 -4.504) 5.633 3.492 ( 6.826 1.849 -2.804) 7.608 4.524 ( 8.393 -0.136 -4.451) 9.501 4.622 ( 1.558 3.653 -4.391) 5.920 10.085 ( -2.590 -1.478 1.202) 3.215 10.321 ( -0.535 1.434 1.871) 2.417 11.890 ( -1.788 -1.324 -0.583) 2.300 22.335 ( -3.107 0.345 5.144) 6.019 23.078 ( 1.317 1.223 3.155) 3.631 23.973 ( 5.471 1.001 -0.793) 5.618 ======================= Grid point 151 (53/146) ======================= q-point: (-0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -11.611 -7.727 -3.565) 14.396 1.452 ( -17.450 -3.225 -4.062) 18.204 2.195 ( 1.107 -2.608 3.945) 4.857 2.317 ( -16.921 -5.751 2.933) 18.111 2.595 ( 4.557 3.621 4.600) 7.419 2.961 ( 5.060 1.911 -6.936) 8.796 3.576 ( 5.911 2.000 -2.168) 6.606 4.579 ( 4.588 2.513 -5.976) 7.942 4.661 ( 5.022 1.770 -0.119) 5.326 10.043 ( -2.760 -1.652 0.829) 3.322 10.335 ( -1.222 0.527 1.269) 1.839 11.851 ( -1.501 -0.794 -0.255) 1.717 22.348 ( -2.829 -0.749 5.012) 5.804 23.130 ( 1.034 0.854 1.181) 1.787 24.045 ( 5.011 1.004 -2.129) 5.537 ======================= Grid point 152 (54/146) ======================= q-point: (-0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -15.526 -4.385 -0.792) 16.153 1.121 ( -19.032 -1.228 -2.838) 19.282 1.972 ( -22.737 -8.738 6.440) 25.196 2.278 ( 2.271 -2.642 4.171) 5.434 2.708 ( 2.392 0.707 2.203) 3.327 3.003 ( 6.791 4.835 -5.505) 9.990 3.643 ( 4.196 1.770 -2.286) 5.096 4.584 ( 2.313 3.724 -6.097) 7.509 4.772 ( 6.026 1.112 1.804) 6.388 10.000 ( -2.441 -1.394 0.876) 2.945 10.316 ( -2.205 -0.426 -0.751) 2.368 11.837 ( -0.522 -0.182 1.919) 1.997 22.347 ( -2.712 -2.438 4.498) 5.790 23.143 ( 0.585 0.007 -2.060) 2.141 24.073 ( 2.998 1.450 -6.548) 7.346 ======================= Grid point 153 (55/146) ======================= q-point: (-0.09 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -18.597 4.359 2.227) 19.230 0.847 ( -16.011 1.431 5.215) 16.899 1.655 ( -24.189 -8.084 12.867) 28.566 2.342 ( 3.113 -3.151 5.105) 6.759 2.735 ( 2.823 -4.560 -0.372) 5.376 3.105 ( 4.710 8.944 -3.493) 10.695 3.673 ( 2.185 1.233 -3.204) 4.070 4.583 ( 1.590 5.486 -5.802) 8.142 4.868 ( 3.365 -0.424 0.844) 3.495 9.971 ( -1.747 -0.784 1.340) 2.337 10.235 ( -4.434 -1.237 -3.830) 5.988 11.905 ( 3.957 0.909 6.812) 7.930 22.326 ( -2.249 -4.954 3.792) 6.632 23.082 ( -1.960 -1.078 -7.750) 8.067 23.975 ( -4.420 2.087 -13.109) 13.991 ======================= Grid point 157 (56/146) ======================= q-point: ( 0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 0.000 0.349 11.156) 11.162 1.358 ( 0.000 -0.736 10.900) 10.925 2.162 ( 0.000 10.707 6.543) 12.548 2.590 ( -0.000 -5.043 1.142) 5.171 2.900 ( 0.000 1.561 -0.376) 1.605 2.965 ( 0.000 -2.061 4.706) 5.138 3.324 ( -0.000 0.274 -8.378) 8.382 4.145 ( -0.000 -4.070 -8.132) 9.094 4.657 ( -0.000 8.588 -7.658) 11.506 10.104 ( 0.000 0.714 3.415) 3.489 10.156 ( 0.000 3.422 2.785) 4.412 12.167 ( -0.000 -6.828 -1.748) 7.048 22.520 ( 0.000 4.026 -0.881) 4.121 22.680 ( 0.000 4.918 7.151) 8.679 23.594 ( 0.000 3.039 -0.261) 3.050 ======================= Grid point 158 (57/146) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 1.666 1.742 7.617) 7.989 1.533 ( 9.126 -2.241 8.584) 12.728 2.269 ( -0.096 3.151 0.986) 3.303 2.534 ( -3.533 -3.137 0.392) 4.741 2.866 ( -3.406 0.290 1.690) 3.813 3.020 ( -0.882 0.818 3.318) 3.529 3.260 ( 2.012 1.185 -6.963) 7.344 4.092 ( 7.546 -2.799 -6.696) 10.470 4.640 ( -0.044 7.350 -7.304) 10.362 10.144 ( -0.505 0.511 3.133) 3.214 10.220 ( 0.305 3.500 2.681) 4.420 12.082 ( -1.555 -5.341 -1.552) 5.775 22.495 ( -5.122 2.309 1.313) 5.770 22.828 ( 3.226 3.601 5.378) 7.231 23.644 ( 3.649 2.537 -0.484) 4.470 ======================= Grid point 159 (58/146) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 4.414 2.527 4.038) 6.494 1.759 ( 12.843 -3.016 6.467) 14.693 2.228 ( -2.928 -5.023 -1.878) 6.110 2.452 ( -6.616 -0.573 0.457) 6.656 2.842 ( -1.728 0.518 -0.020) 1.804 3.035 ( -3.827 2.921 2.906) 5.623 3.242 ( 3.842 1.452 -5.704) 7.029 4.145 ( 10.473 -1.871 -5.193) 11.838 4.619 ( -0.085 6.186 -6.368) 8.878 10.164 ( -1.375 -0.080 2.566) 2.913 10.281 ( 0.191 3.271 2.395) 4.059 12.003 ( -1.757 -3.734 -1.165) 4.288 22.459 ( -4.824 1.262 2.881) 5.759 22.947 ( 2.099 2.404 4.505) 5.521 23.722 ( 5.171 1.687 -0.797) 5.498 ======================= Grid point 160 (59/146) ======================= q-point: (-0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 3.686 0.712 0.789) 3.836 1.972 ( 7.572 -3.799 2.725) 8.899 2.116 ( 0.731 -4.733 0.070) 4.790 2.330 ( -8.741 -1.768 0.540) 8.934 2.819 ( -2.498 1.564 -0.690) 3.027 3.013 ( -5.561 2.641 0.849) 6.214 3.276 ( 6.566 1.472 -4.202) 7.933 4.237 ( 10.447 -0.814 -4.117) 11.258 4.602 ( -0.009 5.173 -5.179) 7.320 10.158 ( -2.265 -0.830 1.862) 3.047 10.332 ( -0.196 2.616 2.092) 3.356 11.942 ( -1.561 -2.381 -0.839) 2.968 22.440 ( -3.886 0.423 3.996) 5.590 23.036 ( 1.531 1.811 3.395) 4.142 23.803 ( 5.650 0.845 -0.820) 5.771 ======================= Grid point 161 (60/146) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( -2.463 -2.978 -1.339) 4.089 1.871 ( -9.141 -3.556 -2.213) 10.054 2.188 ( -3.689 -2.779 2.251) 5.138 2.304 ( 12.049 -0.622 2.604) 12.343 2.756 ( -8.655 0.092 1.402) 8.768 2.947 ( -4.249 2.333 -2.092) 5.280 3.359 ( 8.088 1.957 -3.165) 8.902 4.345 ( 9.760 0.685 -3.187) 10.290 4.595 ( 0.556 4.296 -3.629) 5.652 10.127 ( -2.878 -1.455 1.251) 3.459 10.365 ( -0.739 1.561 1.694) 2.419 11.896 ( -1.424 -1.342 -0.570) 2.037 22.437 ( -3.174 -0.655 4.569) 5.602 23.096 ( 1.210 1.236 1.403) 2.227 23.882 ( 5.739 0.448 -1.149) 5.871 ======================= Grid point 162 (61/146) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -9.201 -3.289 -0.322) 9.776 1.645 ( -15.218 -0.759 -2.149) 15.388 2.168 ( 1.673 -3.374 1.945) 4.238 2.502 ( 9.707 -1.069 0.062) 9.766 2.589 ( -13.816 -2.495 3.411) 14.448 2.911 ( -1.208 4.039 -1.136) 4.366 3.465 ( 7.698 2.554 -2.581) 8.511 4.455 ( 7.574 3.018 -3.713) 8.959 4.621 ( 2.655 2.935 -0.673) 4.014 10.081 ( -3.016 -1.687 0.939) 3.581 10.371 ( -1.503 0.268 0.844) 1.744 11.865 ( -1.188 -0.549 0.035) 1.309 22.431 ( -2.948 -2.364 4.441) 5.831 23.120 ( 0.923 0.258 -1.386) 1.685 23.949 ( 5.063 0.873 -2.526) 5.725 ======================= Grid point 163 (62/146) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -12.494 0.898 3.084) 12.900 1.384 ( -17.971 2.332 -0.772) 18.138 2.188 ( -0.273 -4.322 2.325) 4.915 2.349 ( -14.173 -4.871 5.666) 16.022 2.618 ( 6.080 -2.418 -3.247) 7.305 2.971 ( 2.652 6.511 1.718) 7.238 3.560 ( 5.670 2.673 -2.641) 6.802 4.521 ( 3.312 5.929 -5.078) 8.480 4.715 ( 5.803 1.064 2.240) 6.310 10.036 ( -2.626 -1.408 1.036) 3.154 10.339 ( -2.752 -0.900 -0.749) 2.991 11.861 ( -0.004 0.069 1.621) 1.623 22.404 ( -2.951 -4.880 3.640) 6.766 23.094 ( 0.399 -0.826 -4.607) 4.697 23.980 ( 2.695 2.243 -4.997) 6.105 ======================= Grid point 164 (63/146) ======================= q-point: (-0.09 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -15.595 3.483 3.521) 16.363 1.200 ( -14.426 8.914 6.636) 18.210 2.056 ( -17.589 -3.259 9.126) 20.082 2.307 ( 2.740 -4.921 4.551) 7.241 2.613 ( 3.893 -5.032 -3.481) 7.252 3.098 ( 4.093 6.901 -0.106) 8.024 3.610 ( 2.935 2.166 -3.565) 5.100 4.557 ( 1.593 8.212 -5.108) 9.802 4.821 ( 4.123 -0.623 1.445) 4.413 10.008 ( -1.836 -0.746 1.516) 2.495 10.258 ( -4.450 -1.268 -2.236) 5.139 11.915 ( 3.283 0.230 3.935) 5.130 22.342 ( -2.684 -7.650 2.381) 8.450 23.014 ( -1.333 -0.643 -7.228) 7.378 23.942 ( -2.356 4.036 -7.227) 8.607 ======================= Grid point 169 (64/146) ======================= q-point: ( 0.36 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 0.000 -0.567 5.270) 5.300 1.531 ( 0.000 -2.127 6.956) 7.273 2.273 ( -0.000 -2.509 -1.235) 2.797 2.557 ( 0.000 -0.317 1.252) 1.291 2.831 ( -0.000 -1.933 -5.080) 5.436 3.126 ( 0.000 2.034 6.460) 6.773 3.199 ( -0.000 2.815 -4.748) 5.520 3.956 ( -0.000 -0.677 -4.651) 4.700 4.622 ( -0.000 6.735 -6.477) 9.344 10.186 ( 0.000 0.542 2.760) 2.813 10.278 ( 0.000 3.372 2.673) 4.303 12.031 ( -0.000 -4.577 -1.686) 4.878 22.549 ( 0.000 0.313 0.590) 0.668 22.904 ( 0.000 3.704 5.669) 6.772 23.635 ( 0.000 2.152 0.019) 2.153 ======================= Grid point 170 (65/146) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 3.075 -0.153 2.975) 4.281 1.637 ( 7.690 -3.315 5.301) 9.911 2.201 ( -2.348 -5.588 -1.803) 6.324 2.543 ( -4.283 0.648 0.917) 4.428 2.781 ( 3.117 -1.707 -4.492) 5.727 3.166 ( -3.321 2.909 1.045) 4.537 3.184 ( -0.190 2.738 -1.375) 3.070 3.966 ( 6.330 0.231 -2.752) 6.906 4.609 ( -0.290 6.138 -5.209) 8.056 10.210 ( -1.032 0.065 2.150) 2.386 10.334 ( 0.044 2.878 2.343) 3.711 11.975 ( -0.585 -3.325 -1.392) 3.651 22.541 ( -2.277 -0.525 1.954) 3.046 22.994 ( 1.003 2.441 3.980) 4.776 23.672 ( 2.618 1.541 -0.034) 3.038 ======================= Grid point 171 (66/146) ======================= q-point: (-0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 3.313 -0.099 1.465) 3.624 1.810 ( 12.486 -3.776 3.355) 13.469 2.091 ( -3.145 -4.974 -1.052) 5.978 2.454 ( -8.482 -0.694 0.087) 8.511 2.792 ( 4.018 0.406 -2.562) 4.783 3.130 ( -4.601 2.609 -0.890) 5.364 3.196 ( 0.879 2.379 -0.987) 2.721 4.060 ( 8.757 0.695 -1.766) 8.961 4.600 ( -0.610 5.458 -4.071) 6.837 10.204 ( -2.126 -0.688 1.444) 2.660 10.378 ( -0.153 1.947 1.899) 2.724 11.929 ( -0.718 -2.013 -0.997) 2.359 22.527 ( -2.644 -1.116 3.335) 4.400 23.060 ( 1.180 1.327 1.876) 2.583 23.731 ( 4.056 0.772 -0.220) 4.135 ======================= Grid point 172 (67/146) ======================= q-point: (-0.36 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 0.030 -0.983 1.068) 1.451 1.908 ( -0.789 -2.658 -0.992) 2.945 2.102 ( 11.184 -2.960 1.814) 11.711 2.301 ( -9.582 -1.578 -0.512) 9.724 2.826 ( 0.583 1.624 -0.406) 1.772 3.052 ( -7.140 1.154 0.123) 7.233 3.244 ( 5.241 2.853 -2.035) 6.305 4.188 ( 9.380 1.637 -1.033) 9.577 4.596 ( -0.346 4.855 -2.888) 5.660 10.170 ( -2.856 -1.357 0.850) 3.274 10.402 ( -0.584 0.620 1.373) 1.616 11.896 ( -0.807 -0.870 -0.633) 1.345 22.517 ( -2.719 -2.148 4.154) 5.410 23.090 ( 1.062 0.236 -0.817) 1.361 23.797 ( 4.761 0.498 -0.573) 4.821 ======================= Grid point 173 (68/146) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -5.040 0.245 2.258) 5.528 1.813 ( -8.767 0.778 -0.841) 8.842 2.163 ( -3.804 -3.318 0.257) 5.054 2.282 ( 12.921 -2.305 -2.211) 13.310 2.783 ( -8.225 -1.212 1.695) 8.485 2.988 ( -3.688 2.632 1.665) 4.827 3.350 ( 7.666 3.626 -1.660) 8.641 4.335 ( 8.738 3.442 -0.806) 9.426 4.614 ( 0.951 4.139 -1.130) 4.395 10.121 ( -2.994 -1.640 0.564) 3.460 10.399 ( -1.329 -0.838 0.618) 1.688 11.876 ( -0.744 -0.028 -0.141) 0.758 22.495 ( -3.157 -4.093 4.055) 6.570 23.075 ( 0.786 -0.912 -3.750) 3.938 23.864 ( 4.582 1.243 -1.286) 4.919 ======================= Grid point 174 (69/146) ======================= q-point: (-0.18 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -8.485 3.660 4.083) 10.103 1.655 ( -14.309 4.357 0.744) 14.976 2.131 ( 2.601 -4.316 0.652) 5.081 2.370 ( 7.313 -3.324 -5.079) 9.504 2.650 ( -10.747 -2.574 4.828) 12.059 3.014 ( 0.646 2.881 1.792) 3.453 3.472 ( 6.343 3.846 -1.651) 7.600 4.472 ( 5.421 6.681 -1.928) 8.817 4.677 ( 3.757 2.306 1.270) 4.587 10.073 ( -2.516 -1.418 0.683) 2.968 10.361 ( -2.499 -1.894 -0.399) 3.161 11.875 ( 0.082 0.379 0.762) 0.855 22.437 ( -3.727 -6.913 2.796) 8.336 23.020 ( 0.428 -1.162 -5.589) 5.725 23.918 ( 3.017 2.681 -2.378) 4.685 ======================= Grid point 175 (70/146) ======================= q-point: (-0.09 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -12.589 4.802 2.983) 13.800 1.548 ( -11.924 9.394 6.523) 16.522 2.156 ( 3.880 -4.790 1.405) 6.322 2.357 ( 0.578 -2.239 -0.858) 2.466 2.546 ( -7.083 -3.963 4.273) 9.173 3.076 ( 3.529 1.963 -0.782) 4.114 3.550 ( 3.259 3.136 -2.788) 5.313 4.560 ( 1.731 9.153 -3.364) 9.904 4.772 ( 4.251 0.167 1.434) 4.490 10.043 ( -1.602 -0.835 1.187) 2.162 10.288 ( -3.749 -1.881 -1.090) 4.334 11.908 ( 2.181 0.111 1.887) 2.886 22.335 ( -3.474 -8.793 1.143) 9.523 22.953 ( -0.413 -0.072 -5.132) 5.149 23.936 ( -0.198 3.901 -3.543) 5.274 ======================= Grid point 181 (71/146) ======================= q-point: ( 0.45 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 0.000 -1.944 2.684) 3.314 1.609 ( 0.000 -3.153 4.084) 5.160 2.157 ( -0.000 -5.053 -1.324) 5.224 2.594 ( 0.000 0.670 0.653) 0.935 2.689 ( -0.000 -1.016 -3.704) 3.841 3.171 ( -0.000 4.367 -3.820) 5.802 3.242 ( 0.000 1.053 1.504) 1.836 3.907 ( -0.000 1.118 -0.651) 1.293 4.612 ( -0.000 5.903 -4.023) 7.144 10.238 ( 0.000 -0.230 1.493) 1.510 10.378 ( 0.000 1.960 1.948) 2.764 11.939 ( -0.000 -2.340 -1.204) 2.631 22.571 ( 0.000 -1.530 2.494) 2.926 23.039 ( 0.000 1.277 2.239) 2.578 23.668 ( 0.000 1.249 0.250) 1.274 ======================= Grid point 182 (72/146) ======================= q-point: (-0.45 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 3.721 -1.435 2.716) 4.825 1.663 ( 6.530 -4.259 2.620) 8.224 2.090 ( -2.422 -3.198 -0.479) 4.040 2.554 ( -5.535 -0.246 -0.442) 5.558 2.699 ( 4.756 0.953 -1.421) 5.054 3.159 ( -1.093 4.479 -3.525) 5.803 3.240 ( -2.045 0.576 0.309) 2.147 3.957 ( 5.104 1.187 0.381) 5.254 4.616 ( -0.583 5.442 -3.215) 6.348 10.236 ( -1.346 -0.875 0.755) 1.774 10.409 ( 0.010 0.672 1.405) 1.558 11.911 ( -0.215 -1.119 -0.855) 1.424 22.580 ( -1.281 -2.022 3.667) 4.379 23.062 ( 0.640 -0.070 -0.032) 0.645 23.694 ( 1.933 0.685 0.245) 2.066 ======================= Grid point 183 (73/146) ======================= q-point: (-0.36 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 2.513 -0.982 2.233) 3.502 1.779 ( 10.820 -4.357 0.130) 11.665 2.040 ( -1.556 -1.039 1.128) 2.185 2.428 ( -9.367 -0.676 -1.153) 9.462 2.790 ( 5.261 2.476 0.381) 5.827 3.129 ( -3.057 1.959 -1.994) 4.143 3.221 ( -0.291 1.912 -0.622) 2.032 4.075 ( 7.925 1.781 1.029) 8.188 4.619 ( -0.726 5.173 -2.322) 5.716 10.203 ( -2.339 -1.517 0.130) 2.791 10.420 ( -0.188 -0.845 0.862) 1.222 11.894 ( -0.398 0.019 -0.561) 0.688 22.580 ( -2.343 -2.956 4.595) 5.945 23.052 ( 0.707 -1.269 -2.740) 3.101 23.740 ( 3.353 0.517 0.225) 3.400 ======================= Grid point 184 (74/146) ======================= q-point: (-0.27 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 0.896 -0.270 2.184) 2.376 1.859 ( 3.507 -0.517 -1.774) 3.964 2.075 ( 5.745 -2.318 1.117) 6.295 2.261 ( -9.829 -0.299 -1.405) 9.933 2.851 ( -0.878 0.572 0.205) 1.068 3.068 ( -3.486 -0.294 0.107) 3.500 3.280 ( 5.004 4.412 0.028) 6.671 4.238 ( 9.050 3.409 1.598) 9.802 4.636 ( -0.151 5.050 -1.106) 5.172 10.150 ( -2.597 -1.820 -0.191) 3.177 10.407 ( -0.729 -2.272 0.338) 2.410 11.886 ( -0.546 0.787 -0.324) 1.012 22.553 ( -3.869 -5.171 4.315) 7.767 23.003 ( 0.601 -1.803 -4.880) 5.237 23.806 ( 4.073 1.278 0.169) 4.272 ======================= Grid point 185 (75/146) ======================= q-point: (-0.18 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -1.150 1.561 2.264) 2.981 1.857 ( -4.225 4.355 0.250) 6.073 2.093 ( -2.162 -3.967 -0.530) 4.549 2.181 ( 4.836 -1.260 -2.527) 5.600 2.795 ( -5.466 -1.792 1.439) 5.930 3.034 ( -1.028 -1.049 0.148) 1.477 3.411 ( 5.705 4.881 0.347) 7.516 4.426 ( 7.948 6.173 1.398) 10.160 4.676 ( 1.092 4.065 0.064) 4.209 10.098 ( -2.094 -1.646 -0.089) 2.665 10.367 ( -1.628 -3.081 -0.142) 3.488 11.885 ( -0.217 0.961 0.028) 0.985 22.465 ( -5.185 -8.213 2.070) 9.931 22.946 ( 0.651 -0.828 -4.306) 4.433 23.879 ( 3.436 2.477 -0.236) 4.242 ======================= Grid point 186 (76/146) ======================= q-point: (-0.09 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( -5.937 3.725 1.366) 7.140 1.840 ( -7.590 7.921 4.609) 11.899 2.056 ( 3.208 -5.014 0.054) 5.952 2.212 ( 6.304 -3.100 -3.707) 7.944 2.718 ( -6.923 -1.559 3.801) 8.050 3.018 ( 1.606 -2.024 -1.421) 2.949 3.511 ( 2.926 3.989 -1.078) 5.063 4.578 ( 3.053 8.575 -1.226) 9.185 4.737 ( 2.919 1.561 0.696) 3.383 10.064 ( -1.076 -1.119 0.449) 1.616 10.308 ( -2.547 -2.740 -0.316) 3.754 11.899 ( 1.002 0.442 0.540) 1.221 22.326 ( -4.502 -8.909 0.321) 9.987 22.915 ( 0.115 0.323 -1.874) 1.905 23.933 ( 1.213 3.285 -1.069) 3.661 ======================= Grid point 193 (77/146) ======================= q-point: (-0.45 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 0.000 -3.096 3.820) 4.917 1.602 ( -0.000 -4.633 1.067) 4.754 2.092 ( 0.000 -0.595 0.413) 0.725 2.590 ( -0.000 -0.697 -0.904) 1.141 2.667 ( 0.000 2.969 0.548) 3.019 3.171 ( -0.000 4.917 -3.075) 5.799 3.249 ( -0.000 -0.500 -1.353) 1.443 3.940 ( 0.000 0.985 1.773) 2.028 4.633 ( 0.000 5.293 -2.595) 5.894 10.241 ( -0.000 -1.400 -0.023) 1.400 10.420 ( 0.000 -0.868 0.777) 1.165 11.900 ( -0.000 0.049 -0.582) 0.584 22.617 ( 0.000 -2.318 4.731) 5.269 23.040 ( -0.000 -1.532 -1.979) 2.502 23.688 ( 0.000 0.241 0.482) 0.539 ======================= Grid point 194 (78/146) ======================= q-point: (-0.36 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 3.729 -3.595 2.190) 5.624 1.603 ( 5.972 -5.854 -0.391) 8.372 2.093 ( -2.078 2.117 1.750) 3.444 2.523 ( -5.854 -0.728 -1.350) 6.051 2.756 ( 4.372 4.179 2.088) 6.399 3.157 ( -2.632 1.635 -2.680) 4.096 3.222 ( 0.689 0.982 -1.916) 2.261 4.013 ( 4.925 1.411 2.691) 5.787 4.650 ( -0.462 5.453 -1.687) 5.727 10.212 ( -1.308 -1.974 -0.694) 2.468 10.413 ( 0.112 -2.408 0.258) 2.424 11.898 ( -0.224 1.152 -0.429) 1.250 22.643 ( -1.818 -2.982 5.782) 6.755 22.990 ( 0.235 -2.614 -4.073) 4.846 23.710 ( 1.947 -0.014 0.803) 2.107 ======================= Grid point 195 (79/146) ======================= q-point: (-0.27 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 4.233 -4.124 -0.197) 5.913 1.669 ( 11.030 -5.591 -2.549) 12.626 2.112 ( -2.637 3.802 3.194) 5.623 2.390 ( -9.052 0.053 -1.530) 9.181 2.852 ( 1.302 1.331 -0.005) 1.862 3.078 ( -1.486 -2.429 -2.679) 3.910 3.271 ( 3.005 4.825 1.262) 5.823 4.165 ( 8.257 3.053 3.454) 9.457 4.677 ( -0.556 5.684 -0.672) 5.751 10.159 ( -1.875 -2.252 -1.075) 3.122 10.389 ( -0.012 -3.645 0.003) 3.645 11.900 ( -0.562 1.840 -0.493) 1.986 22.622 ( -4.966 -5.605 4.716) 8.849 22.923 ( 0.799 -2.145 -4.380) 4.942 23.766 ( 3.674 0.600 1.300) 3.943 ======================= Grid point 196 (80/146) ======================= q-point: (-0.18 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 5.964 -4.558 -1.033) 7.577 1.756 ( 11.359 -3.551 -4.647) 12.776 2.129 ( -4.454 2.564 1.966) 5.503 2.252 ( -8.421 2.370 0.491) 8.761 2.804 ( -1.122 -4.733 -3.208) 5.826 3.037 ( -0.716 -0.919 -0.268) 1.195 3.400 ( 4.098 5.515 2.541) 7.326 4.375 ( 9.284 5.494 3.596) 11.371 4.711 ( -0.557 5.147 -0.319) 5.187 10.103 ( -1.494 -2.059 -1.014) 2.738 10.352 ( -0.492 -4.165 0.028) 4.194 11.900 ( -0.694 1.835 -0.614) 2.056 22.498 ( -6.921 -8.710 0.657) 11.144 22.898 ( 1.047 -0.426 -0.773) 1.369 23.851 ( 3.962 1.774 1.503) 4.594 ======================= Grid point 205 (81/146) ======================= q-point: (-0.36 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -0.000 -7.350 0.808) 7.394 1.497 ( -0.000 -6.289 -2.253) 6.680 2.164 ( 0.000 4.603 2.719) 5.346 2.545 ( -0.000 -1.507 -1.073) 1.850 2.792 ( 0.000 5.359 2.490) 5.909 3.129 ( -0.000 -4.698 -6.196) 7.776 3.215 ( 0.000 5.207 0.172) 5.209 4.026 ( 0.000 1.611 4.241) 4.537 4.688 ( 0.000 5.868 -0.778) 5.919 10.191 ( -0.000 -2.486 -1.387) 2.846 10.385 ( -0.000 -3.770 -0.169) 3.774 11.909 ( 0.000 2.248 -0.495) 2.302 22.708 ( 0.000 -2.821 7.315) 7.840 22.907 ( -0.000 -3.777 -5.433) 6.617 23.703 ( 0.000 -0.721 1.411) 1.585 ======================= Grid point 206 (82/146) ======================= q-point: (-0.27 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 4.719 -8.907 -2.106) 10.297 1.444 ( 6.085 -7.235 -3.822) 10.197 2.228 ( -1.901 5.228 3.377) 6.508 2.480 ( -5.305 -0.908 -0.916) 5.460 2.844 ( -0.999 0.397 -2.001) 2.272 3.007 ( 1.578 -3.621 -5.655) 6.898 3.300 ( 2.272 5.774 3.371) 7.061 4.138 ( 5.098 2.957 5.400) 7.993 4.731 ( -0.485 5.984 -0.096) 6.005 10.143 ( -0.948 -2.721 -1.784) 3.389 10.349 ( 0.343 -4.703 -0.153) 4.718 11.921 ( -0.483 2.968 -0.911) 3.142 22.704 ( -6.306 -5.640 2.561) 8.839 22.846 ( 2.787 -2.331 -0.841) 3.729 23.737 ( 2.757 -0.686 2.393) 3.715 ======================= Grid point 207 (83/146) ======================= q-point: (-0.18 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 7.451 -9.338 -3.071) 12.335 1.471 ( 12.243 -6.525 -5.855) 15.058 2.244 ( -4.606 2.078 0.436) 5.072 2.389 ( -5.749 1.592 1.174) 6.080 2.702 ( -2.300 -8.314 -7.072) 11.155 3.024 ( 2.963 2.262 -0.745) 3.801 3.436 ( 2.721 5.608 4.339) 7.595 4.338 ( 8.372 5.077 5.551) 11.255 4.766 ( -1.191 5.269 -0.306) 5.411 10.085 ( -0.907 -2.474 -1.750) 3.163 10.314 ( 0.456 -4.943 0.345) 4.976 11.922 ( -1.029 2.934 -1.523) 3.462 22.528 ( -7.672 -7.969 -2.238) 11.286 22.894 ( 1.393 -1.002 4.309) 4.638 23.824 ( 4.516 0.379 3.361) 5.642 ======================= Grid point 217 (84/146) ======================= q-point: (-0.27 -0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -0.000 -12.572 -4.019) 13.198 1.284 ( -0.000 -8.610 -5.424) 10.176 2.299 ( 0.000 0.292 0.730) 0.786 2.505 ( -0.000 -1.479 0.132) 1.485 2.840 ( -0.000 -4.144 -8.677) 9.616 2.868 ( -0.000 2.542 -2.154) 3.332 3.386 ( 0.000 5.957 5.662) 8.219 4.196 ( 0.000 3.470 7.016) 7.828 4.786 ( 0.000 5.691 0.126) 5.692 10.103 ( -0.000 -2.935 -2.130) 3.626 10.302 ( -0.000 -5.323 0.163) 5.325 11.940 ( 0.000 3.908 -1.790) 4.299 22.689 ( -0.000 -4.821 -6.996) 8.496 22.846 ( 0.000 -3.547 9.569) 10.205 23.738 ( 0.000 -1.881 4.005) 4.425 ======================= Grid point 218 (85/146) ======================= q-point: (-0.18 -0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 7.951 -13.555 -4.268) 16.284 1.184 ( 6.801 -9.067 -6.891) 13.265 2.226 ( 0.567 -10.971 -5.591) 12.326 2.446 ( -4.177 -1.506 -3.580) 5.704 2.684 ( -7.760 1.375 -0.949) 7.938 2.961 ( 7.818 4.428 -1.482) 9.106 3.509 ( 1.157 5.003 5.425) 7.470 4.351 ( 4.983 4.628 7.281) 9.963 4.823 ( -1.062 4.691 -0.343) 4.822 10.051 ( -0.402 -2.681 -2.056) 3.403 10.268 ( 0.725 -5.357 1.076) 5.512 11.942 ( -0.887 4.138 -3.021) 5.200 22.525 ( -5.364 -5.932 -5.461) 9.684 22.934 ( 0.964 -2.858 8.724) 9.231 23.806 ( 3.787 -1.831 6.079) 7.393 ======================= Grid point 229 (86/146) ======================= q-point: (-0.18 -0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -0.000 -16.219 -4.912) 16.947 0.967 ( -0.000 -12.419 -6.483) 14.009 1.967 ( -0.000 -21.339 -11.732) 24.351 2.429 ( -0.000 0.428 -4.842) 4.861 2.821 ( -0.000 0.943 -3.763) 3.879 2.897 ( 0.000 8.845 5.919) 10.642 3.599 ( 0.000 3.777 4.918) 6.201 4.436 ( 0.000 4.161 7.709) 8.761 4.863 ( 0.000 3.717 -0.539) 3.756 10.008 ( -0.000 -2.509 -1.890) 3.141 10.234 ( -0.000 -5.369 2.375) 5.871 11.944 ( -0.000 4.965 -5.116) 7.130 22.454 ( -0.000 -4.460 -6.363) 7.770 23.005 ( 0.000 -3.805 9.916) 10.621 23.839 ( 0.000 -3.947 10.060) 10.807 ======================= Grid point 266 (87/146) ======================= q-point: ( 0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 0.000 -0.000 14.249) 14.249 1.143 ( 0.000 -0.000 14.249) 14.249 1.728 ( 0.000 -0.000 17.014) 17.014 2.783 ( -0.000 0.000 0.445) 0.445 2.783 ( 0.000 -0.000 0.445) 0.445 2.997 ( 0.000 -0.000 1.260) 1.260 3.414 ( -0.000 0.000 -9.292) 9.292 4.423 ( -0.000 0.000 -8.111) 8.111 4.423 ( -0.000 0.000 -8.111) 8.111 10.055 ( 0.000 -0.000 3.651) 3.651 10.055 ( 0.000 -0.000 3.651) 3.651 12.370 ( -0.000 0.000 -4.772) 4.772 22.435 ( 0.000 -0.000 6.256) 6.256 22.435 ( 0.000 -0.000 6.256) 6.256 23.518 ( 0.000 -0.000 0.657) 0.657 ======================= Grid point 267 (88/146) ======================= q-point: ( 0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -3.471 -2.004 12.578) 13.201 1.422 ( 7.274 4.200 12.058) 14.695 1.956 ( 5.997 3.462 10.593) 12.656 2.692 ( -5.383 -3.108 -0.299) 6.223 2.816 ( -2.167 -1.251 4.085) 4.791 3.028 ( 0.500 0.289 0.914) 1.081 3.317 ( 1.407 0.812 -9.833) 9.966 4.297 ( 2.172 1.254 -9.055) 9.396 4.433 ( 5.249 3.031 -8.474) 10.418 10.099 ( 0.069 0.040 3.771) 3.772 10.107 ( 1.063 0.614 3.536) 3.743 12.272 ( -4.017 -2.319 -3.947) 6.090 22.423 ( -4.248 -2.452 6.053) 7.790 22.632 ( 7.406 4.276 5.382) 10.105 23.555 ( 3.184 1.838 0.303) 3.689 ======================= Grid point 268 (89/146) ======================= q-point: ( 0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 1.237 0.714 9.190) 9.301 1.694 ( 7.795 4.501 9.898) 13.379 2.163 ( 6.163 3.558 3.757) 8.047 2.563 ( -6.863 -3.962 -1.348) 8.039 2.815 ( -4.772 -2.755 7.847) 9.589 3.013 ( -1.369 -0.790 -1.548) 2.213 3.259 ( 3.585 2.070 -8.940) 9.852 4.292 ( 6.528 3.769 -8.149) 11.101 4.438 ( 5.115 2.953 -8.729) 10.539 10.138 ( -0.401 -0.232 3.547) 3.577 10.170 ( 1.466 0.846 3.181) 3.604 12.148 ( -4.502 -2.599 -2.623) 5.822 22.406 ( -4.231 -2.443 6.024) 7.756 22.810 ( 4.986 2.878 4.330) 7.203 23.641 ( 5.338 3.082 -0.524) 6.186 ======================= Grid point 269 (90/146) ======================= q-point: ( 0.45 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 4.476 2.584 5.391) 7.468 1.945 ( 7.393 4.268 7.956) 11.669 2.264 ( 1.694 0.978 0.107) 1.958 2.391 ( -8.280 -4.780 -2.469) 9.874 2.795 ( -4.479 -2.586 4.660) 6.962 2.965 ( -2.065 -1.192 -0.153) 2.390 3.260 ( 5.597 3.231 -7.155) 9.641 4.347 ( 6.977 4.028 -6.526) 10.368 4.440 ( 5.044 2.912 -8.596) 10.384 10.160 ( -1.206 -0.697 3.030) 3.335 10.233 ( 1.423 0.822 2.867) 3.305 12.043 ( -3.709 -2.141 -1.685) 4.602 22.396 ( -3.814 -2.202 6.342) 7.721 22.932 ( 2.966 1.713 4.034) 5.292 23.742 ( 5.690 3.285 -1.027) 6.650 ======================= Grid point 270 (91/146) ======================= q-point: (-0.45 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 3.822 2.207 1.423) 4.637 2.080 ( -5.426 -3.133 -0.040) 6.266 2.244 ( -3.104 -1.792 0.549) 3.626 2.262 ( 1.713 0.989 3.404) 3.937 2.749 ( -2.963 -1.711 0.079) 3.423 2.925 ( -2.662 -1.537 0.633) 3.139 3.313 ( 6.888 3.977 -5.589) 9.721 4.413 ( 6.226 3.594 -4.721) 8.601 4.445 ( 5.022 2.899 -8.149) 10.002 10.157 ( -2.130 -1.230 2.363) 3.411 10.289 ( 1.034 0.597 2.646) 2.903 11.964 ( -2.798 -1.615 -1.133) 3.423 22.401 ( -3.221 -1.860 6.832) 7.779 23.022 ( 2.074 1.197 3.261) 4.046 23.839 ( 5.349 3.088 -1.091) 6.272 ======================= Grid point 271 (92/146) ======================= q-point: (-0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -2.936 -1.695 -2.106) 3.991 1.833 ( -13.400 -7.736 -3.904) 15.958 2.209 ( -1.018 -0.588 2.468) 2.734 2.432 ( 6.024 3.478 6.272) 9.366 2.666 ( -7.584 -4.378 2.660) 9.152 2.869 ( -0.330 -0.190 -4.778) 4.794 3.397 ( 7.319 4.226 -4.609) 9.627 4.453 ( 4.801 2.772 -7.752) 9.530 4.494 ( 6.223 3.593 -2.297) 7.544 10.130 ( -2.888 -1.668 1.748) 3.766 10.331 ( 0.330 0.191 2.328) 2.360 11.905 ( -2.120 -1.224 -0.758) 2.563 22.420 ( -2.894 -1.671 7.118) 7.863 23.086 ( 1.604 0.926 1.649) 2.480 23.924 ( 4.824 2.785 -1.783) 5.849 ======================= Grid point 272 (93/146) ======================= q-point: (-0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( -9.885 -5.707 -2.640) 11.715 1.503 ( -15.719 -9.075 -3.437) 18.473 2.256 ( 1.687 0.974 2.889) 3.484 2.498 ( -14.438 -8.336 6.586) 17.925 2.605 ( 4.564 2.635 5.810) 7.844 2.825 ( 3.762 2.172 -8.526) 9.569 3.489 ( 6.813 3.934 -4.080) 8.862 4.457 ( 4.308 2.487 -7.629) 9.108 4.609 ( 6.658 3.844 0.254) 7.692 10.087 ( -3.211 -1.854 1.395) 3.962 10.349 ( -0.781 -0.451 1.390) 1.657 11.865 ( -1.417 -0.818 0.050) 1.637 22.442 ( -3.059 -1.766 6.997) 7.838 23.119 ( 1.128 0.651 -0.707) 1.482 23.979 ( 3.785 2.185 -4.177) 6.045 ======================= Grid point 273 (94/146) ======================= q-point: (-0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -16.518 -9.537 -0.935) 19.096 1.172 ( -12.543 -7.241 -0.012) 14.483 2.209 ( -14.673 -8.471 5.579) 17.838 2.374 ( -2.279 -1.316 7.074) 7.548 2.738 ( 2.707 1.563 4.926) 5.834 2.832 ( 6.528 3.769 -7.983) 10.980 3.564 ( 5.338 3.082 -4.137) 7.424 4.450 ( 3.800 2.194 -7.662) 8.830 4.750 ( 6.155 3.553 1.675) 7.302 10.041 ( -2.948 -1.702 1.444) 3.697 10.323 ( -2.511 -1.450 -0.603) 2.961 11.862 ( 0.256 0.148 2.183) 2.203 22.454 ( -3.513 -2.028 6.634) 7.776 23.107 ( 0.104 0.060 -4.232) 4.234 23.964 ( 1.339 0.773 -8.136) 8.282 ======================= Grid point 278 (95/146) ======================= q-point: ( 0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.000 -3.972 11.153) 11.840 1.492 ( 0.000 0.640 10.902) 10.921 2.066 ( 0.000 7.944 6.032) 9.975 2.692 ( -0.000 -5.679 -0.095) 5.680 2.852 ( 0.000 3.005 -1.126) 3.209 3.074 ( 0.000 -2.788 7.535) 8.034 3.200 ( -0.000 1.676 -10.266) 10.402 4.130 ( -0.000 -5.103 -8.500) 9.914 4.383 ( -0.000 11.085 -9.176) 14.390 10.139 ( 0.000 0.010 3.774) 3.774 10.154 ( 0.000 1.429 3.748) 4.012 12.224 ( -0.000 -3.670 -4.351) 5.692 22.525 ( 0.000 -1.610 5.234) 5.476 22.676 ( 0.000 5.150 7.132) 8.797 23.553 ( 0.000 1.969 0.540) 2.041 ======================= Grid point 279 (96/146) ======================= q-point: ( 0.36 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -1.857 -1.945 8.479) 8.895 1.675 ( 8.709 -2.057 8.873) 12.602 2.192 ( 1.432 7.096 2.132) 7.546 2.598 ( -4.920 -4.686 -1.539) 6.967 2.860 ( 1.357 0.371 -2.369) 2.756 3.097 ( -5.525 -2.704 7.843) 9.967 3.130 ( 2.373 3.235 -8.904) 9.766 4.068 ( 7.828 -3.288 -6.857) 10.914 4.382 ( 0.610 11.106 -8.849) 14.213 10.179 ( -0.167 -0.244 3.502) 3.514 10.210 ( 0.194 1.868 3.505) 3.976 12.132 ( -1.836 -3.589 -3.483) 5.328 22.529 ( -4.288 -1.566 5.595) 7.221 22.828 ( 3.569 3.772 5.764) 7.759 23.599 ( 3.056 2.400 0.212) 3.891 ======================= Grid point 280 (97/146) ======================= q-point: ( 0.45 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 1.498 0.086 5.385) 5.590 1.891 ( 11.171 -2.940 6.826) 13.418 2.256 ( 0.050 1.309 -0.225) 1.329 2.453 ( -7.190 -1.832 -2.382) 7.793 2.828 ( -0.816 -0.561 -3.783) 3.910 3.065 ( -5.765 -1.276 5.439) 8.028 3.125 ( 4.108 3.737 -6.114) 8.259 4.120 ( 10.612 -2.326 -5.298) 12.087 4.391 ( 0.784 10.455 -7.739) 13.032 10.204 ( -0.985 -0.775 2.988) 3.241 10.268 ( 0.317 2.014 3.166) 3.766 12.041 ( -2.134 -2.875 -2.459) 4.344 22.517 ( -4.293 -1.705 6.254) 7.775 22.954 ( 2.486 2.387 4.203) 5.436 23.680 ( 4.823 2.425 -0.244) 5.404 ======================= Grid point 281 (98/146) ======================= q-point: (-0.45 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 2.671 0.499 2.370) 3.606 2.073 ( 5.145 -4.406 2.200) 7.122 2.203 ( 0.485 -4.798 0.080) 4.823 2.337 ( -5.873 1.483 -0.440) 6.073 2.767 ( -1.710 1.887 -3.492) 4.321 3.022 ( -6.459 -1.434 4.067) 7.766 3.171 ( 6.752 4.017 -5.857) 9.799 4.203 ( 10.080 -1.286 -4.677) 11.186 4.410 ( 1.123 9.124 -6.029) 10.994 10.203 ( -1.941 -1.444 2.345) 3.369 10.322 ( 0.174 1.788 2.857) 3.375 11.967 ( -1.890 -2.082 -1.659) 3.265 22.518 ( -3.604 -1.837 6.905) 8.003 23.038 ( 1.628 1.631 2.370) 3.305 23.770 ( 5.327 2.011 -0.689) 5.736 ======================= Grid point 282 (99/146) ======================= q-point: (-0.36 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -1.086 -1.799 -0.054) 2.102 1.921 ( -10.736 -5.810 -3.130) 12.602 2.230 ( -1.441 -0.542 -0.259) 1.562 2.378 ( 9.681 -2.647 4.434) 10.972 2.738 ( -1.976 3.594 -1.447) 4.350 2.928 ( -9.161 -2.097 2.378) 9.694 3.256 ( 8.345 4.349 -5.477) 10.888 4.284 ( 8.152 0.960 -5.074) 9.650 4.452 ( 2.840 6.959 -3.230) 8.181 10.176 ( -2.711 -2.055 1.776) 3.838 10.365 ( -0.328 1.153 2.413) 2.694 11.912 ( -1.571 -1.391 -1.025) 2.335 22.532 ( -3.062 -2.193 7.253) 8.173 23.084 ( 1.169 1.111 0.072) 1.614 23.848 ( 4.914 1.518 -1.802) 5.449 ======================= Grid point 283 (100/146) ======================= q-point: (-0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -7.654 -4.630 -0.343) 8.952 1.654 ( -15.240 -3.733 -2.461) 15.882 2.233 ( 2.874 -1.123 0.585) 3.141 2.533 ( 9.455 -3.659 0.129) 10.139 2.703 ( -8.404 -2.303 4.515) 9.814 2.816 ( -5.816 4.198 1.045) 7.248 3.361 ( 8.231 4.635 -4.912) 10.647 4.335 ( 4.777 3.708 -6.443) 8.837 4.551 ( 6.151 4.567 0.211) 7.664 10.132 ( -3.055 -2.374 1.480) 4.143 10.381 ( -1.397 0.108 1.452) 2.018 11.876 ( -0.963 -0.706 -0.129) 1.201 22.547 ( -2.938 -3.055 7.115) 8.282 23.091 ( 0.767 0.362 -2.727) 2.856 23.892 ( 3.463 1.323 -3.876) 5.363 ======================= Grid point 284 (101/146) ======================= q-point: (-0.18 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -11.532 -3.664 2.245) 12.306 1.372 ( -17.064 -1.831 -0.158) 17.162 2.279 ( 2.307 -2.343 1.120) 3.474 2.506 ( -5.825 -6.691 1.232) 8.957 2.655 ( 1.230 -3.934 3.395) 5.340 2.862 ( -0.636 8.385 2.870) 8.886 3.456 ( 6.464 4.389 -4.765) 9.152 4.350 ( 2.684 5.229 -6.993) 9.135 4.698 ( 7.091 3.255 1.603) 7.966 10.084 ( -2.838 -2.247 1.580) 3.949 10.351 ( -3.174 -1.159 -0.102) 3.380 11.877 ( 0.702 0.197 1.448) 1.621 22.549 ( -2.944 -4.677 6.559) 8.577 23.046 ( -0.157 -0.650 -6.101) 6.137 23.880 ( 0.594 1.683 -5.953) 6.215 ======================= Grid point 290 (102/146) ======================= q-point: ( 0.36 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 0.000 -4.037 6.408) 7.574 1.667 ( 0.000 -3.562 7.577) 8.373 2.255 ( 0.000 4.617 0.836) 4.692 2.585 ( -0.000 -3.311 -1.692) 3.718 2.789 ( -0.000 -0.547 -5.943) 5.968 3.059 ( -0.000 5.320 -7.428) 9.137 3.213 ( 0.000 -3.043 7.713) 8.292 3.920 ( -0.000 -1.294 -4.587) 4.766 4.380 ( -0.000 11.314 -7.810) 13.748 10.217 ( 0.000 -0.173 3.131) 3.135 10.265 ( 0.000 2.173 3.362) 4.003 12.074 ( -0.000 -3.587 -3.231) 4.827 22.600 ( 0.000 -2.626 4.744) 5.422 22.903 ( 0.000 3.950 5.663) 6.905 23.600 ( 0.000 2.224 0.436) 2.266 ======================= Grid point 291 (103/146) ======================= q-point: ( 0.45 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 0.278 -2.794 4.691) 5.467 1.774 ( 8.020 -4.838 5.861) 11.049 2.262 ( -1.358 -2.246 -0.489) 2.670 2.515 ( -4.551 1.597 -1.964) 5.208 2.745 ( 3.196 -0.692 -5.573) 6.462 3.032 ( 0.714 5.741 -7.035) 9.108 3.222 ( -4.574 -2.219 5.450) 7.452 3.933 ( 6.614 0.014 -2.595) 7.105 4.396 ( 0.091 10.570 -6.341) 12.327 10.242 ( -0.680 -0.621 2.566) 2.727 10.320 ( 0.006 2.277 3.000) 3.766 12.007 ( -0.748 -2.965 -2.497) 3.948 22.612 ( -2.207 -2.819 5.302) 6.398 22.995 ( 1.032 2.568 3.749) 4.660 23.643 ( 2.604 2.038 0.291) 3.319 ======================= Grid point 292 (104/146) ======================= q-point: (-0.45 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 1.657 -1.304 3.281) 3.900 1.930 ( 10.634 -5.268 3.314) 12.322 2.176 ( -2.798 -5.892 -0.762) 6.567 2.437 ( -6.642 2.251 -1.404) 7.152 2.738 ( 2.633 1.783 -3.997) 5.107 3.029 ( 2.772 4.900 -5.709) 8.018 3.184 ( -5.143 -0.713 2.992) 5.992 4.025 ( 8.312 0.763 -1.894) 8.559 4.418 ( 0.114 9.214 -4.998) 10.483 10.241 ( -1.649 -1.383 1.914) 2.880 10.370 ( -0.061 1.974 2.591) 3.258 11.949 ( -0.910 -2.132 -1.745) 2.902 22.617 ( -2.485 -2.877 6.168) 7.246 23.054 ( 0.808 1.403 1.251) 2.046 23.710 ( 3.979 1.502 -0.127) 4.255 ======================= Grid point 293 (105/146) ======================= q-point: (-0.36 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( -0.021 -1.414 2.029) 2.473 1.955 ( -3.243 -4.703 -2.134) 6.098 2.182 ( 7.932 -3.315 1.775) 8.778 2.326 ( -5.523 -1.987 -0.378) 5.882 2.766 ( 1.362 4.514 -1.494) 4.946 3.045 ( -1.890 0.443 -0.019) 1.942 3.149 ( 1.039 3.540 -2.468) 4.439 4.138 ( 7.902 2.198 -1.844) 8.407 4.448 ( 1.076 7.579 -3.389) 8.371 10.214 ( -2.434 -2.141 1.362) 3.517 10.407 ( -0.435 1.142 2.078) 2.411 11.906 ( -0.875 -1.303 -1.097) 1.915 22.628 ( -2.449 -3.299 6.742) 7.896 23.071 ( 0.535 0.449 -1.574) 1.722 23.775 ( 4.076 1.063 -1.024) 4.335 ======================= Grid point 294 (106/146) ======================= q-point: (-0.27 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -4.869 -1.629 1.696) 5.407 1.804 ( -10.200 -1.300 -1.602) 10.406 2.197 ( -0.676 -0.775 -1.616) 1.916 2.344 ( 9.180 -6.423 0.374) 11.211 2.799 ( -1.527 2.656 0.830) 3.174 2.981 ( -7.139 0.024 3.989) 8.178 3.233 ( 7.738 6.156 -4.048) 10.685 4.241 ( 5.417 4.690 -3.123) 7.817 4.516 ( 4.007 5.557 -0.706) 6.887 10.168 ( -2.745 -2.601 1.099) 3.938 10.418 ( -1.384 -0.118 1.250) 1.869 11.879 ( -0.507 -0.527 -0.358) 0.814 22.633 ( -2.756 -4.544 6.661) 8.521 23.041 ( 0.247 -0.630 -4.532) 4.582 23.821 ( 3.042 1.441 -2.201) 4.022 ======================= Grid point 295 (107/146) ======================= q-point: (-0.18 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -8.489 0.714 2.941) 9.012 1.610 ( -14.530 1.614 0.413) 14.626 2.203 ( 4.358 -2.114 -0.725) 4.898 2.390 ( 5.907 -5.729 -2.835) 8.704 2.766 ( -6.028 -3.286 4.863) 8.413 2.975 ( -2.179 3.982 3.346) 5.639 3.355 ( 6.599 6.195 -3.506) 9.707 4.304 ( 2.229 7.553 -4.658) 9.150 4.641 ( 6.536 3.550 1.263) 7.544 10.119 ( -2.468 -2.564 1.236) 3.767 10.388 ( -2.980 -1.413 0.172) 3.302 11.879 ( 0.729 0.162 0.659) 0.996 22.609 ( -3.232 -7.224 5.320) 9.536 22.971 ( -0.285 -0.898 -6.266) 6.336 23.838 ( 0.959 2.738 -3.103) 4.247 ======================= Grid point 302 (108/146) ======================= q-point: ( 0.45 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 0.000 -4.112 4.769) 6.297 1.734 ( 0.000 -4.924 4.950) 6.982 2.235 ( -0.000 -5.224 -0.961) 5.311 2.556 ( 0.000 3.598 -1.720) 3.988 2.648 ( -0.000 0.113 -4.839) 4.840 3.009 ( -0.000 7.171 -6.777) 9.867 3.277 ( 0.000 -3.066 2.872) 4.201 3.878 ( 0.000 1.714 -0.256) 1.733 4.420 ( -0.000 9.970 -5.109) 11.203 10.267 ( 0.000 -0.802 1.947) 2.106 10.370 ( 0.000 2.043 2.525) 3.248 11.963 ( -0.000 -2.504 -2.028) 3.222 22.658 ( 0.000 -3.380 5.210) 6.211 23.041 ( 0.000 1.466 2.169) 2.618 23.645 ( 0.000 1.838 0.484) 1.901 ======================= Grid point 303 (109/146) ======================= q-point: (-0.45 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 1.098 -2.922 4.920) 5.827 1.788 ( 6.648 -5.781 3.297) 9.407 2.158 ( -2.212 -5.348 -0.733) 5.834 2.526 ( -4.768 2.590 -1.862) 5.737 2.652 ( 4.438 1.924 -2.764) 5.571 3.000 ( 0.258 7.650 -5.820) 9.616 3.255 ( -2.675 -2.218 1.255) 3.695 3.935 ( 4.613 2.027 0.619) 5.076 4.445 ( -0.278 8.904 -4.343) 9.911 10.268 ( -1.073 -1.432 1.252) 2.184 10.411 ( 0.054 1.423 1.950) 2.414 11.923 ( -0.291 -1.738 -1.410) 2.257 22.682 ( -1.055 -3.391 5.891) 6.879 23.061 ( 0.140 0.115 -0.247) 0.307 23.680 ( 1.913 1.391 0.392) 2.397 ======================= Grid point 304 (110/146) ======================= q-point: (-0.36 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 0.690 -1.973 3.335) 3.935 1.872 ( 6.454 -5.432 0.309) 8.441 2.100 ( 0.700 -4.047 1.666) 4.432 2.417 ( -8.282 0.294 -2.096) 8.548 2.735 ( 5.262 3.945 -0.584) 6.602 3.027 ( 2.160 6.845 -3.269) 7.887 3.196 ( -3.838 -0.975 -0.376) 3.977 4.048 ( 6.547 2.623 0.873) 7.107 4.469 ( 0.000 7.882 -3.413) 8.589 10.240 ( -1.994 -2.198 0.654) 3.039 10.437 ( -0.087 0.373 1.366) 1.419 11.894 ( -0.409 -0.902 -0.868) 1.316 22.703 ( -1.762 -3.680 6.591) 7.751 23.039 ( -0.099 -1.035 -3.069) 3.240 23.728 ( 2.745 1.104 0.043) 2.960 ======================= Grid point 305 (111/146) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -0.815 -0.686 1.875) 2.157 1.867 ( -1.210 -1.888 -0.979) 2.447 2.148 ( 5.786 -3.754 1.006) 6.970 2.267 ( -7.065 -2.401 -1.144) 7.549 2.823 ( 1.872 3.075 0.039) 3.600 3.078 ( -1.582 0.111 1.437) 2.140 3.168 ( 3.215 6.362 -2.305) 7.491 4.181 ( 6.125 4.480 0.245) 7.592 4.513 ( 1.708 6.719 -1.614) 7.118 10.191 ( -2.331 -2.735 0.351) 3.611 10.441 ( -0.766 -0.947 0.726) 1.418 11.877 ( -0.295 -0.177 -0.380) 0.513 22.706 ( -3.032 -5.263 6.261) 8.723 22.975 ( -0.232 -1.631 -5.206) 5.461 23.778 ( 2.624 1.726 -0.403) 3.166 ======================= Grid point 306 (112/146) ======================= q-point: (-0.18 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -3.453 1.700 1.463) 4.117 1.806 ( -6.899 2.478 0.760) 7.370 2.139 ( -1.265 -0.704 -2.056) 2.515 2.224 ( 5.971 -7.290 0.087) 9.423 2.837 ( -1.669 -0.750 1.126) 2.149 3.051 ( -2.111 -0.539 1.355) 2.566 3.297 ( 5.623 7.640 -1.165) 9.557 4.298 ( 3.316 8.060 -1.589) 8.859 4.602 ( 4.481 4.514 0.518) 6.382 10.139 ( -1.964 -2.794 0.470) 3.447 10.413 ( -2.050 -2.094 0.107) 2.932 11.876 ( 0.431 0.275 0.165) 0.538 22.642 ( -4.493 -8.772 2.391) 10.142 22.913 ( -0.124 -0.326 -2.989) 3.009 23.823 ( 1.553 3.097 -0.917) 3.584 ======================= Grid point 314 (113/146) ======================= q-point: (-0.45 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 0.000 -4.314 6.681) 7.952 1.715 ( -0.000 -6.134 1.525) 6.321 2.130 ( -0.000 -3.623 -0.185) 3.628 2.572 ( -0.000 1.924 -1.450) 2.409 2.610 ( 0.000 3.467 -0.933) 3.591 3.006 ( -0.000 8.603 -5.212) 10.059 3.259 ( -0.000 -2.548 -0.277) 2.563 3.934 ( 0.000 2.205 1.854) 2.881 4.475 ( 0.000 8.354 -3.944) 9.238 10.273 ( -0.000 -1.866 0.512) 1.935 10.436 ( 0.000 0.459 1.162) 1.249 11.900 ( -0.000 -1.042 -0.904) 1.380 22.729 ( 0.000 -3.196 6.323) 7.085 23.042 ( -0.000 -1.376 -2.144) 2.548 23.684 ( 0.000 1.113 0.763) 1.349 ======================= Grid point 315 (114/146) ======================= q-point: (-0.36 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -0.223 -4.596 3.494) 5.778 1.727 ( 6.478 -7.134 1.402) 9.738 2.103 ( -1.199 -1.317 1.347) 2.233 2.511 ( -6.438 0.794 -1.579) 6.676 2.696 ( 4.943 4.820 0.967) 6.971 3.038 ( 0.858 8.365 -2.722) 8.838 3.208 ( -1.678 -2.559 -2.276) 3.814 4.009 ( 4.015 2.440 2.508) 5.326 4.502 ( -0.180 8.077 -3.184) 8.684 10.247 ( -1.179 -2.518 -0.148) 2.784 10.445 ( 0.199 -0.743 0.492) 0.914 11.885 ( -0.185 -0.280 -0.505) 0.606 22.770 ( -1.143 -3.142 6.932) 7.697 22.987 ( -0.375 -2.474 -4.298) 4.973 23.713 ( 1.375 0.890 1.012) 1.925 ======================= Grid point 316 (115/146) ======================= q-point: (-0.27 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 1.893 -3.572 0.176) 4.046 1.775 ( 6.546 -7.154 0.090) 9.698 2.111 ( -0.261 -0.068 2.839) 2.852 2.375 ( -9.510 0.129 -1.539) 9.635 2.812 ( 3.378 3.472 0.326) 4.855 3.089 ( -0.126 -0.684 -0.688) 0.978 3.166 ( 2.120 6.237 -1.647) 6.791 4.141 ( 6.020 3.763 2.662) 7.582 4.541 ( 0.332 7.793 -1.898) 8.028 10.196 ( -1.758 -3.025 -0.531) 3.539 10.439 ( 0.019 -1.961 0.058) 1.962 11.878 ( -0.276 0.301 -0.298) 0.505 22.773 ( -3.894 -5.455 4.119) 7.867 22.912 ( 0.121 -1.674 -3.047) 3.479 23.761 ( 2.144 1.501 1.146) 2.857 ======================= Grid point 326 (116/146) ======================= q-point: (-0.36 -0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( -0.000 -7.335 -1.294) 7.448 1.606 ( -0.000 -9.008 4.075) 9.887 2.134 ( 0.000 1.847 2.134) 2.822 2.562 ( -0.000 -0.757 -0.053) 0.759 2.709 ( 0.000 6.430 0.590) 6.457 3.088 ( 0.000 9.323 -0.220) 9.326 3.145 ( -0.000 -5.105 -5.043) 7.176 4.035 ( 0.000 2.630 3.839) 4.654 4.541 ( 0.000 8.465 -2.501) 8.827 10.227 ( -0.000 -3.028 -0.838) 3.142 10.433 ( -0.000 -1.887 -0.190) 1.897 11.883 ( -0.000 0.344 -0.308) 0.462 22.838 ( 0.000 -2.266 7.502) 7.836 22.908 ( -0.000 -3.559 -5.672) 6.696 23.725 ( 0.000 0.475 1.946) 2.003 ======================= Grid point 327 (117/146) ======================= q-point: (-0.27 -0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 1.153 -7.696 -1.467) 7.919 1.602 ( 5.883 -11.443 0.785) 12.891 2.181 ( -1.370 4.113 3.012) 5.279 2.494 ( -7.341 -0.509 0.166) 7.361 2.791 ( 3.160 3.710 -1.063) 4.988 3.021 ( 0.443 -6.312 -6.511) 9.079 3.204 ( 2.093 9.410 2.937) 10.077 4.139 ( 3.710 3.621 4.837) 7.090 4.590 ( -0.123 8.595 -1.689) 8.760 10.179 ( -0.966 -3.424 -1.255) 3.772 10.412 ( 0.379 -2.819 -0.413) 2.874 11.882 ( -0.215 0.735 -0.413) 0.870 22.779 ( -3.192 -4.989 -5.337) 7.972 22.911 ( 0.342 -1.340 6.258) 6.409 23.767 ( 1.366 0.773 2.822) 3.229 ======================= Grid point 338 (118/146) ======================= q-point: (-0.27 -0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -0.000 -10.304 -2.069) 10.509 1.446 ( -0.000 -14.962 0.346) 14.966 2.266 ( 0.000 4.934 2.258) 5.426 2.563 ( 0.000 -2.401 3.008) 3.849 2.774 ( -0.000 4.763 -3.582) 5.960 2.845 ( -0.000 -8.843 -9.753) 13.165 3.318 ( 0.000 9.052 5.340) 10.510 4.209 ( 0.000 4.052 6.606) 7.750 4.648 ( 0.000 8.751 -1.477) 8.875 10.139 ( -0.000 -3.691 -1.632) 4.036 10.377 ( -0.000 -3.317 -0.400) 3.341 11.884 ( -0.000 0.929 -0.872) 1.274 22.688 ( -0.000 -4.481 -7.265) 8.536 22.980 ( 0.000 -1.042 7.278) 7.352 23.803 ( 0.000 0.365 4.758) 4.772 ======================= Grid point 399 (119/146) ======================= q-point: ( 0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 0.000 -0.000 9.955) 9.955 1.552 ( 0.000 -0.000 9.955) 9.955 2.053 ( 0.000 -0.000 3.610) 3.610 2.772 ( -0.000 0.000 -1.670) 1.670 2.772 ( -0.000 -0.000 -1.670) 1.670 3.057 ( -0.000 0.000 -11.457) 11.457 3.208 ( 0.000 -0.000 10.300) 10.300 4.126 ( -0.000 0.000 -8.751) 8.751 4.126 ( -0.000 0.000 -8.751) 8.751 10.184 ( 0.000 -0.000 3.810) 3.810 10.184 ( 0.000 -0.000 3.810) 3.810 12.199 ( -0.000 0.000 -5.060) 5.060 22.664 ( 0.000 -0.000 6.982) 6.982 22.664 ( 0.000 -0.000 6.982) 6.982 23.542 ( 0.000 -0.000 0.728) 0.728 ======================= Grid point 400 (120/146) ======================= q-point: ( 0.36 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( -5.254 -3.034 7.951) 10.001 1.766 ( 6.006 3.468 8.320) 10.832 2.123 ( 3.505 2.024 1.545) 4.333 2.645 ( -6.051 -3.493 -3.165) 7.670 2.809 ( 2.521 1.456 -3.771) 4.764 2.967 ( 3.585 2.070 -10.433) 11.225 3.263 ( -6.279 -3.625 9.869) 12.246 4.030 ( 3.644 2.104 -5.985) 7.316 4.129 ( 5.234 3.022 -8.674) 10.572 10.225 ( -0.217 -0.125 3.521) 3.530 10.230 ( 0.535 0.309 3.522) 3.576 12.126 ( -1.752 -1.012 -4.319) 4.770 22.647 ( -4.813 -2.779 6.966) 8.911 22.834 ( 4.595 2.653 5.876) 7.918 23.571 ( 2.221 1.283 0.546) 2.622 ======================= Grid point 401 (121/146) ======================= q-point: ( 0.45 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -2.108 -1.217 5.653) 6.155 1.974 ( 6.590 3.805 6.653) 10.107 2.204 ( 3.375 1.948 0.152) 3.900 2.472 ( -7.085 -4.091 -4.179) 9.187 2.777 ( -0.143 -0.082 -5.936) 5.938 2.959 ( 6.391 3.690 -8.813) 11.495 3.215 ( -7.906 -4.564 8.219) 12.284 4.096 ( 7.067 4.080 -3.114) 8.735 4.139 ( 5.401 3.118 -8.049) 10.182 10.251 ( -0.967 -0.558 2.976) 3.179 10.282 ( 0.901 0.520 3.211) 3.376 12.044 ( -2.170 -1.253 -3.160) 4.033 22.636 ( -4.421 -2.553 7.259) 8.875 22.963 ( 2.913 1.682 3.825) 5.094 23.638 ( 3.993 2.305 0.202) 4.615 ======================= Grid point 402 (122/146) ======================= q-point: (-0.45 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 0.192 0.111 3.497) 3.504 2.143 ( 1.610 0.930 1.750) 2.554 2.243 ( 0.777 0.449 -0.960) 1.314 2.308 ( -2.860 -1.651 -0.243) 3.311 2.696 ( -0.504 -0.291 -5.687) 5.716 3.010 ( 8.167 4.715 -7.893) 12.298 3.147 ( -7.675 -4.431 6.398) 10.930 4.160 ( 5.394 3.114 -7.139) 9.474 4.208 ( 6.880 3.972 -1.743) 8.134 10.253 ( -1.915 -1.106 2.326) 3.210 10.335 ( 0.922 0.533 2.943) 3.130 11.973 ( -1.980 -1.143 -2.144) 3.134 22.639 ( -3.804 -2.196 7.692) 8.858 23.036 ( 1.645 0.950 1.415) 2.369 23.723 ( 4.515 2.607 -0.427) 5.231 ======================= Grid point 403 (123/146) ======================= q-point: (-0.36 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -1.115 -0.644 1.618) 2.068 1.985 ( -10.224 -5.903 -4.094) 12.496 2.221 ( -0.691 -0.399 -1.689) 1.868 2.439 ( 6.823 3.939 5.593) 9.662 2.648 ( 1.035 0.598 -4.128) 4.297 3.048 ( -9.007 -5.200 5.290) 11.668 3.098 ( 9.242 5.336 -7.056) 12.793 4.187 ( 4.984 2.878 -6.504) 8.685 4.331 ( 7.020 4.053 -0.386) 8.115 10.229 ( -2.781 -1.606 1.770) 3.667 10.380 ( 0.418 0.241 2.532) 2.577 11.918 ( -1.589 -0.918 -1.322) 2.262 22.656 ( -3.417 -1.973 7.894) 8.825 23.063 ( 0.978 0.565 -1.156) 1.616 23.795 ( 3.824 2.208 -1.811) 4.772 ======================= Grid point 404 (124/146) ======================= q-point: (-0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -5.989 -3.458 0.753) 6.957 1.719 ( -12.437 -7.180 -3.012) 14.673 2.215 ( 2.495 1.441 -1.846) 3.422 2.623 ( 0.292 0.169 -3.868) 3.882 2.627 ( 5.922 3.419 4.903) 8.414 2.926 ( -9.881 -5.705 7.069) 13.422 3.210 ( 9.332 5.388 -5.991) 12.329 4.206 ( 4.243 2.450 -6.388) 8.050 4.480 ( 7.742 4.470 1.019) 8.998 10.187 ( -3.276 -1.891 1.501) 4.069 10.402 ( -0.866 -0.500 1.656) 1.934 11.884 ( -0.827 -0.478 -0.387) 1.031 22.677 ( -3.504 -2.023 7.685) 8.685 23.048 ( 0.331 0.191 -4.031) 4.049 23.825 ( 2.300 1.328 -3.665) 4.526 ======================= Grid point 411 (125/146) ======================= q-point: ( 0.36 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 0.000 -5.935 6.384) 8.717 1.792 ( 0.000 -0.581 6.892) 6.917 2.160 ( 0.000 6.593 1.404) 6.740 2.624 ( -0.000 -4.840 -4.185) 6.399 2.724 ( -0.000 -0.199 -6.502) 6.505 2.866 ( -0.000 6.010 -9.016) 10.836 3.387 ( 0.000 -5.656 8.884) 10.532 3.898 ( -0.000 -2.218 -4.669) 5.169 4.098 ( -0.000 11.275 -6.725) 13.128 10.258 ( 0.000 -0.431 3.137) 3.166 10.275 ( 0.000 1.136 3.241) 3.435 12.078 ( -0.000 -1.685 -3.963) 4.306 22.730 ( 0.000 -4.682 6.358) 7.896 22.895 ( 0.000 4.371 5.506) 7.030 23.572 ( 0.000 1.593 0.572) 1.692 ======================= Grid point 412 (126/146) ======================= q-point: ( 0.45 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( -2.768 -4.157 5.194) 7.206 1.912 ( 7.826 -3.497 5.058) 9.953 2.234 ( 0.000 5.986 1.210) 6.107 2.482 ( -5.322 -3.065 -5.059) 7.957 2.684 ( 3.220 -0.431 -6.562) 7.322 2.836 ( 1.966 6.478 -8.618) 10.959 3.366 ( -6.115 -6.015 6.441) 10.727 3.911 ( 7.305 -1.038 -2.627) 7.832 4.137 ( 0.720 11.645 -4.801) 12.617 10.284 ( -0.313 -0.863 2.582) 2.740 10.321 ( 0.057 1.585 2.839) 3.252 12.017 ( -0.830 -1.778 -3.031) 3.611 22.741 ( -2.484 -3.909 6.498) 7.980 22.991 ( 1.216 2.609 3.378) 4.438 23.612 ( 2.368 2.043 0.421) 3.156 ======================= Grid point 413 (127/146) ======================= q-point: (-0.45 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -0.995 -2.104 4.407) 4.984 2.046 ( 8.237 -4.748 1.536) 9.631 2.253 ( -2.009 -1.822 -0.035) 2.712 2.357 ( -3.912 2.883 -1.878) 5.210 2.647 ( 0.723 2.052 -5.537) 5.949 2.853 ( 5.902 6.159 -7.936) 11.651 3.285 ( -6.840 -5.050 4.846) 9.786 3.993 ( 7.619 0.189 -2.563) 8.041 4.204 ( 1.757 9.769 -2.933) 10.350 10.289 ( -1.244 -1.460 1.917) 2.712 10.368 ( 0.313 1.645 2.497) 3.007 11.960 ( -1.069 -1.543 -2.068) 2.793 22.747 ( -2.575 -3.301 6.981) 8.140 23.041 ( 0.440 1.242 0.595) 1.446 23.678 ( 3.635 2.028 -0.098) 4.164 ======================= Grid point 414 (128/146) ======================= q-point: (-0.36 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -1.046 -1.664 3.210) 3.764 2.007 ( -4.747 -5.037 -4.142) 8.067 2.220 ( -1.335 -0.438 -1.135) 1.806 2.376 ( 5.386 -2.500 2.752) 6.545 2.646 ( 0.630 6.382 -2.400) 6.847 2.933 ( 8.427 6.279 -6.308) 12.257 3.187 ( -7.344 -4.618 3.708) 9.435 4.071 ( 5.497 2.532 -3.216) 6.854 4.294 ( 4.025 6.927 -0.889) 8.061 10.267 ( -2.095 -2.061 1.356) 3.236 10.410 ( 0.125 1.194 2.069) 2.392 11.914 ( -1.020 -1.159 -1.257) 1.991 22.764 ( -2.421 -3.079 7.260) 8.249 23.041 ( -0.064 0.383 -2.258) 2.291 23.740 ( 3.322 1.585 -1.208) 3.875 ======================= Grid point 415 (129/146) ======================= q-point: (-0.27 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -4.150 -2.912 1.706) 5.349 1.814 ( -10.302 -2.682 -3.261) 11.133 2.174 ( -0.127 0.083 -2.458) 2.463 2.471 ( 7.322 -6.397 1.183) 9.794 2.708 ( 0.747 7.702 0.376) 7.748 3.057 ( 6.404 4.407 -2.082) 8.048 3.089 ( -4.563 -1.667 2.468) 5.449 4.121 ( 2.961 4.202 -4.166) 6.617 4.426 ( 6.668 5.121 1.089) 8.477 10.226 ( -2.558 -2.485 1.100) 3.733 10.431 ( -0.866 0.212 1.327) 1.598 11.884 ( -0.545 -0.608 -0.459) 0.937 22.782 ( -2.592 -3.422 7.061) 8.263 22.996 ( -0.455 -0.450 -5.111) 5.151 23.771 ( 1.910 1.312 -2.373) 3.317 ======================= Grid point 423 (130/146) ======================= q-point: ( 0.45 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 0.000 -5.249 5.443) 7.562 1.866 ( 0.000 -4.196 3.908) 5.734 2.287 ( 0.000 1.002 1.046) 1.448 2.453 ( -0.000 1.269 -5.548) 5.691 2.581 ( -0.000 0.980 -5.381) 5.470 2.795 ( -0.000 7.593 -8.074) 11.083 3.411 ( 0.000 -7.531 4.014) 8.534 3.845 ( 0.000 1.704 -0.352) 1.740 4.184 ( 0.000 11.312 -3.743) 11.915 10.305 ( 0.000 -0.961 2.007) 2.225 10.364 ( 0.000 1.849 2.251) 2.913 11.976 ( -0.000 -1.870 -2.345) 3.000 22.790 ( 0.000 -4.310 5.902) 7.308 23.036 ( 0.000 1.869 1.931) 2.687 23.617 ( 0.000 2.124 0.508) 2.184 ======================= Grid point 424 (131/146) ======================= q-point: (-0.45 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -1.532 -3.538 5.925) 7.069 1.912 ( 6.187 -5.052 1.734) 8.173 2.245 ( -1.790 -5.304 -0.833) 5.660 2.424 ( -2.914 5.915 -2.244) 6.965 2.573 ( 3.480 2.537 -3.927) 5.828 2.785 ( 1.398 8.633 -6.911) 11.146 3.355 ( -3.681 -6.583 2.527) 7.954 3.903 ( 4.445 2.388 0.376) 5.059 4.239 ( 0.449 9.841 -3.116) 10.332 10.309 ( -0.749 -1.516 1.329) 2.150 10.403 ( 0.212 1.832 1.672) 2.490 11.936 ( -0.407 -1.640 -1.516) 2.270 22.814 ( -0.864 -3.795 6.094) 7.231 23.052 ( -0.413 0.430 -0.581) 0.832 23.655 ( 1.841 2.009 0.353) 2.747 ======================= Grid point 425 (132/146) ======================= q-point: (-0.36 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( -1.630 -2.998 3.844) 5.140 1.950 ( 2.274 -4.137 -1.552) 4.969 2.198 ( 1.396 -4.203 1.504) 4.678 2.372 ( -4.439 1.298 -1.918) 5.007 2.641 ( 4.281 5.827 -1.265) 7.340 2.842 ( 4.661 9.079 -4.105) 11.000 3.260 ( -4.786 -5.538 1.268) 7.429 4.003 ( 4.916 3.417 0.127) 5.988 4.300 ( 1.795 7.867 -1.917) 8.294 10.287 ( -1.561 -2.233 0.716) 2.817 10.437 ( 0.288 1.304 1.131) 1.750 11.903 ( -0.583 -1.225 -0.800) 1.575 22.839 ( -1.213 -3.403 6.363) 7.317 23.018 ( -0.975 -0.715 -3.309) 3.523 23.704 ( 2.220 1.697 -0.194) 2.801 ======================= Grid point 426 (133/146) ======================= q-point: (-0.27 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( -2.312 -2.463 0.883) 3.492 1.885 ( -4.554 -1.234 -1.397) 4.920 2.175 ( -3.188 -0.440 -2.007) 3.792 2.344 ( 4.064 -5.647 1.678) 7.157 2.740 ( 2.683 6.379 -0.408) 6.932 2.979 ( 6.905 8.926 -1.197) 11.348 3.163 ( -3.914 -4.412 1.463) 6.077 4.092 ( 2.640 5.219 -1.334) 5.999 4.396 ( 4.760 5.818 0.478) 7.532 10.245 ( -1.945 -2.819 0.406) 3.449 10.454 ( -0.325 0.267 0.508) 0.660 11.881 ( -0.422 -0.692 -0.207) 0.837 22.854 ( -2.075 -4.065 5.068) 6.820 22.943 ( -1.148 -1.277 -4.537) 4.851 23.741 ( 1.497 1.833 -0.784) 2.493 ======================= Grid point 435 (134/146) ======================= q-point: (-0.45 -0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 0.000 -3.987 8.251) 9.164 1.822 ( -0.000 -5.431 -0.619) 5.466 2.203 ( -0.000 -4.960 -0.707) 5.010 2.485 ( 0.000 6.004 -1.011) 6.089 2.533 ( -0.000 3.370 -2.039) 3.939 2.782 ( -0.000 9.858 -5.619) 11.346 3.343 ( -0.000 -6.731 0.883) 6.789 3.907 ( 0.000 3.221 1.646) 3.617 4.282 ( 0.000 9.161 -3.201) 9.704 10.312 ( -0.000 -1.855 0.653) 1.966 10.429 ( 0.000 1.518 0.756) 1.696 11.912 ( -0.000 -1.453 -0.784) 1.651 22.855 ( 0.000 -3.257 5.854) 6.699 23.036 ( -0.000 -1.029 -2.493) 2.697 23.666 ( 0.000 2.024 0.774) 2.167 ======================= Grid point 436 (135/146) ======================= q-point: (-0.36 -0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( -2.938 -4.673 1.435) 5.703 1.857 ( 5.028 -5.151 2.951) 7.780 2.166 ( 0.287 -3.845 1.328) 4.078 2.452 ( -6.256 3.376 -2.003) 7.386 2.614 ( 5.021 5.612 0.272) 7.535 2.841 ( 2.376 10.605 -2.149) 11.079 3.266 ( -2.537 -6.247 -0.846) 6.796 3.984 ( 3.261 3.582 2.064) 5.266 4.326 ( 0.634 8.294 -2.523) 8.692 10.290 ( -0.965 -2.485 -0.004) 2.666 10.447 ( 0.435 0.831 0.012) 0.938 11.894 ( -0.290 -1.105 -0.170) 1.155 22.892 ( -0.597 -2.585 5.678) 6.267 22.977 ( -0.801 -2.184 -4.419) 4.994 23.700 ( 0.890 1.905 0.909) 2.291 ======================= Grid point 447 (136/146) ======================= q-point: (-0.36 -0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -0.000 -4.918 -2.589) 5.558 1.816 ( 0.000 -8.451 6.210) 10.488 2.156 ( 0.000 -1.789 1.695) 2.464 2.555 ( 0.000 2.219 1.040) 2.451 2.587 ( 0.000 6.912 -2.191) 7.251 2.914 ( 0.000 11.453 1.735) 11.584 3.204 ( -0.000 -7.366 -3.292) 8.068 4.022 ( 0.000 3.794 3.498) 5.161 4.366 ( 0.000 8.581 -2.289) 8.881 10.271 ( -0.000 -2.970 -0.662) 3.042 10.442 ( -0.000 0.120 -0.894) 0.902 11.889 ( -0.000 -0.918 0.306) 0.968 22.899 ( -0.000 -3.210 -6.094) 6.888 22.945 ( 0.000 -1.443 5.603) 5.786 23.727 ( 0.000 1.932 1.841) 2.669 ======================= Grid point 532 (137/146) ======================= q-point: ( 0.36 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 0.000 -0.000 5.437) 5.437 1.811 ( 0.000 -0.000 5.437) 5.437 2.114 ( 0.000 -0.000 1.276) 1.276 2.645 ( -0.000 0.000 -5.611) 5.611 2.645 ( -0.000 0.000 -5.611) 5.611 2.682 ( -0.000 0.000 -10.118) 10.118 3.556 ( 0.000 -0.000 8.916) 8.916 3.892 ( -0.000 0.000 -4.644) 4.644 3.892 ( -0.000 0.000 -4.644) 4.644 10.298 ( 0.000 -0.000 2.785) 2.785 10.298 ( 0.000 -0.000 2.785) 2.785 12.048 ( -0.000 0.000 -3.683) 3.683 22.880 ( 0.000 -0.000 5.475) 5.475 22.880 ( 0.000 -0.000 5.475) 5.475 23.564 ( 0.000 -0.000 0.505) 0.505 ======================= Grid point 533 (138/146) ======================= q-point: ( 0.45 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( -5.680 -3.279 4.646) 8.038 1.972 ( 5.613 3.241 3.510) 7.370 2.159 ( 2.432 1.404 0.995) 2.979 2.484 ( -5.045 -2.912 -5.034) 7.699 2.622 ( 1.228 0.709 -6.391) 6.547 2.640 ( 4.790 2.765 -8.710) 10.318 3.535 ( -8.236 -4.755 5.571) 11.022 3.906 ( 3.729 2.153 -4.227) 6.034 3.925 ( 6.659 3.845 -0.521) 7.707 10.324 ( -0.437 -0.253 2.171) 2.229 10.331 ( 0.597 0.345 2.342) 2.441 12.002 ( -0.831 -0.480 -2.808) 2.967 22.868 ( -3.631 -2.096 5.751) 7.117 22.990 ( 2.172 1.254 3.008) 3.916 23.588 ( 1.960 1.132 0.375) 2.294 ======================= Grid point 534 (139/146) ======================= q-point: (-0.45 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( -3.330 -1.922 4.921) 6.245 2.088 ( 3.524 2.035 -1.804) 4.451 2.211 ( 1.607 0.928 0.314) 1.882 2.365 ( -2.670 -1.542 0.333) 3.101 2.562 ( 0.311 0.180 -5.952) 5.963 2.668 ( 7.415 4.281 -7.613) 11.457 3.426 ( -8.054 -4.650 4.097) 10.163 3.942 ( 4.299 2.482 -3.654) 6.164 4.062 ( 6.852 3.956 0.478) 7.926 10.328 ( -1.253 -0.723 1.472) 2.064 10.373 ( 1.099 0.635 1.979) 2.351 11.956 ( -1.167 -0.674 -1.838) 2.279 22.869 ( -3.078 -1.777 6.160) 7.112 23.031 ( 0.371 0.214 -0.009) 0.429 23.643 ( 3.169 1.829 -0.073) 3.660 ======================= Grid point 535 (140/146) ======================= q-point: (-0.36 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( -2.573 -1.486 4.442) 5.344 2.013 ( -4.540 -2.621 -6.895) 8.662 2.210 ( -1.519 -0.877 -0.889) 1.966 2.434 ( 4.799 2.771 4.727) 7.284 2.531 ( 2.301 1.329 -3.513) 4.405 2.760 ( 9.312 5.376 -5.214) 11.950 3.311 ( -7.682 -4.435 3.017) 9.369 3.987 ( 4.117 2.377 -3.372) 5.829 4.205 ( 6.882 3.973 1.253) 8.045 10.308 ( -2.049 -1.183 0.906) 2.534 10.415 ( 1.041 0.601 1.554) 1.965 11.917 ( -1.195 -0.690 -1.015) 1.713 22.883 ( -2.717 -1.568 6.330) 7.065 23.011 ( -0.597 -0.345 -2.912) 2.992 23.698 ( 2.852 1.647 -1.020) 3.448 ======================= Grid point 544 (141/146) ======================= q-point: ( 0.45 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 0.000 -5.186 4.449) 6.833 1.946 ( 0.000 -0.694 1.749) 1.882 2.200 ( 0.000 6.657 0.527) 6.678 2.446 ( -0.000 -4.852 -4.381) 6.537 2.499 ( -0.000 1.333 -5.365) 5.528 2.594 ( -0.000 5.465 -6.931) 8.826 3.598 ( -0.000 -8.902 3.457) 9.550 3.816 ( -0.000 0.827 -0.688) 1.075 3.966 ( 0.000 10.594 -1.444) 10.692 10.341 ( 0.000 -0.693 1.660) 1.799 10.359 ( 0.000 1.163 1.629) 2.002 11.974 ( -0.000 -0.890 -2.055) 2.240 22.922 ( 0.000 -3.860 4.676) 6.064 23.023 ( 0.000 2.062 1.835) 2.760 23.588 ( 0.000 1.668 0.331) 1.701 ======================= Grid point 545 (142/146) ======================= q-point: (-0.45 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( -3.255 -2.976 5.452) 7.013 1.983 ( 4.878 -2.673 -1.673) 5.809 2.242 ( -0.895 4.244 -1.618) 4.629 2.375 ( -0.651 -2.141 1.090) 2.489 2.491 ( 2.316 1.614 -3.996) 4.893 2.577 ( 1.770 6.806 -5.651) 9.022 3.509 ( -5.024 -7.687 2.100) 9.420 3.864 ( 3.955 2.006 -0.508) 4.464 4.057 ( 2.527 8.710 -0.717) 9.098 10.345 ( -0.522 -1.140 0.949) 1.573 10.389 ( 0.487 1.527 1.083) 1.934 11.944 ( -0.525 -1.053 -1.159) 1.651 22.936 ( -0.826 -3.095 4.649) 5.645 23.035 ( -0.807 0.445 -0.802) 1.222 23.622 ( 1.754 2.106 0.140) 2.744 ======================= Grid point 546 (143/146) ======================= q-point: (-0.36 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -2.772 -3.610 3.510) 5.747 1.962 ( -0.993 -0.930 -4.847) 5.034 2.229 ( -1.717 0.068 -0.414) 1.768 2.388 ( 2.599 -2.812 1.400) 4.077 2.522 ( 2.545 6.008 -1.110) 6.619 2.661 ( 6.284 7.663 -1.438) 10.014 3.384 ( -5.584 -6.761 0.973) 8.823 3.933 ( 3.043 3.838 -1.251) 5.055 4.174 ( 5.005 6.086 0.738) 7.914 10.327 ( -1.273 -1.639 0.305) 2.097 10.422 ( 0.901 1.413 0.587) 1.776 11.916 ( -0.841 -1.032 -0.392) 1.388 22.950 ( -0.842 -2.549 3.799) 4.652 22.993 ( -1.788 -0.561 -2.599) 3.204 23.668 ( 2.022 1.998 -0.416) 2.873 ======================= Grid point 556 (144/146) ======================= q-point: (-0.45 -0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -0.000 -3.963 -3.693) 5.417 1.887 ( 0.000 -1.936 7.771) 8.009 2.241 ( -0.000 0.151 -2.191) 2.196 2.407 ( 0.000 2.280 3.010) 3.776 2.457 ( -0.000 2.334 -2.583) 3.481 2.572 ( 0.000 8.066 -3.477) 8.784 3.487 ( -0.000 -8.784 0.394) 8.792 3.865 ( 0.000 3.497 1.332) 3.742 4.101 ( 0.000 8.839 -1.657) 8.993 10.346 ( -0.000 -1.407 0.364) 1.453 10.405 ( 0.000 1.689 0.125) 1.693 11.929 ( -0.000 -1.228 -0.316) 1.268 22.962 ( 0.000 -2.620 3.905) 4.703 23.023 ( -0.000 -0.899 -2.678) 2.825 23.633 ( 0.000 2.596 0.430) 2.632 ======================= Grid point 665 (145/146) ======================= q-point: ( 0.45 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 0.000 0.000 1.400) 1.400 1.923 ( 0.000 -0.000 1.400) 1.400 2.154 ( 0.000 -0.000 0.828) 0.828 2.429 ( -0.000 0.000 -4.204) 4.204 2.468 ( -0.000 0.000 -3.464) 3.464 2.468 ( -0.000 0.000 -3.464) 3.464 3.763 ( 0.000 -0.000 3.163) 3.163 3.806 ( -0.000 0.000 -0.942) 0.942 3.806 ( -0.000 0.000 -0.942) 0.942 10.363 ( 0.000 -0.000 1.010) 1.010 10.363 ( 0.000 -0.000 1.010) 1.010 11.962 ( -0.000 0.000 -1.317) 1.317 23.011 ( 0.000 -0.000 2.077) 2.077 23.011 ( 0.000 -0.000 2.077) 2.077 23.575 ( 0.000 -0.000 0.165) 0.165 ======================= Grid point 666 (146/146) ======================= q-point: (-0.45 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( -2.877 -1.661 4.017) 5.213 1.960 ( 1.318 0.761 -3.881) 4.168 2.187 ( 2.238 1.292 0.636) 2.662 2.412 ( 0.363 0.210 0.512) 0.662 2.444 ( -0.283 -0.163 -3.506) 3.521 2.452 ( 3.124 1.804 -0.484) 3.640 3.638 ( -7.901 -4.562 0.855) 9.164 3.825 ( 2.263 1.307 -1.101) 2.836 3.941 ( 7.390 4.266 0.716) 8.563 10.365 ( -0.594 -0.343 0.256) 0.733 10.379 ( 0.880 0.508 0.454) 1.113 11.946 ( -0.600 -0.346 -0.434) 0.817 23.011 ( -1.062 -0.613 2.483) 2.769 23.023 ( -0.819 -0.473 -1.098) 1.449 23.594 ( 1.721 0.994 -0.008) 1.988 =================== 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 3/19965 10.0 97.298 97.298 87.821 0.000 -0.000 0.000 3/19965 20.0 23.611 23.611 18.472 0.000 -0.000 0.000 3/19965 30.0 11.117 11.117 8.055 0.000 -0.000 0.000 3/19965 40.0 7.121 7.121 4.969 0.000 -0.000 0.000 3/19965 50.0 5.247 5.247 3.598 0.000 -0.000 0.000 3/19965 60.0 4.178 4.178 2.842 0.000 -0.000 0.000 3/19965 70.0 3.491 3.491 2.367 0.000 -0.000 0.000 3/19965 80.0 3.014 3.014 2.044 0.000 -0.000 0.000 3/19965 90.0 2.665 2.665 1.810 0.000 -0.000 0.000 3/19965 100.0 2.399 2.399 1.635 0.000 -0.000 0.000 3/19965 110.0 2.190 2.190 1.499 0.000 -0.000 0.000 3/19965 120.0 2.020 2.020 1.390 0.000 -0.000 0.000 3/19965 130.0 1.880 1.880 1.302 0.000 -0.000 0.000 3/19965 140.0 1.763 1.763 1.230 0.000 -0.000 0.000 3/19965 150.0 1.662 1.662 1.169 0.000 -0.000 0.000 3/19965 160.0 1.575 1.575 1.118 0.000 -0.000 0.000 3/19965 170.0 1.499 1.499 1.074 0.000 -0.000 0.000 3/19965 180.0 1.432 1.432 1.037 0.000 -0.000 0.000 3/19965 190.0 1.372 1.372 1.005 0.000 -0.000 0.000 3/19965 200.0 1.319 1.319 0.977 0.000 -0.000 0.000 3/19965 210.0 1.270 1.270 0.952 0.000 -0.000 0.000 3/19965 220.0 1.226 1.226 0.930 0.000 -0.000 0.000 3/19965 230.0 1.186 1.186 0.910 0.000 -0.000 0.000 3/19965 240.0 1.149 1.149 0.893 0.000 -0.000 0.000 3/19965 250.0 1.115 1.115 0.877 0.000 -0.000 0.000 3/19965 260.0 1.084 1.084 0.862 0.000 -0.000 0.000 3/19965 270.0 1.054 1.054 0.848 0.000 -0.000 0.000 3/19965 280.0 1.027 1.027 0.835 0.000 -0.000 0.000 3/19965 290.0 1.001 1.001 0.823 0.000 -0.000 0.000 3/19965 300.0 0.977 0.977 0.812 0.000 -0.000 0.000 3/19965 310.0 0.954 0.954 0.801 0.000 -0.000 0.000 3/19965 320.0 0.932 0.932 0.791 0.000 -0.000 0.000 3/19965 330.0 0.911 0.911 0.781 0.000 -0.000 0.000 3/19965 340.0 0.892 0.892 0.771 0.000 -0.000 0.000 3/19965 350.0 0.873 0.873 0.762 0.000 -0.000 0.000 3/19965 360.0 0.855 0.855 0.753 0.000 -0.000 0.000 3/19965 370.0 0.838 0.838 0.744 0.000 -0.000 0.000 3/19965 380.0 0.822 0.822 0.736 0.000 -0.000 0.000 3/19965 390.0 0.806 0.806 0.728 0.000 -0.000 0.000 3/19965 400.0 0.791 0.791 0.719 0.000 -0.000 0.000 3/19965 410.0 0.777 0.777 0.711 0.000 -0.000 0.000 3/19965 420.0 0.763 0.763 0.704 0.000 -0.000 0.000 3/19965 430.0 0.750 0.750 0.696 0.000 -0.000 0.000 3/19965 440.0 0.737 0.737 0.689 0.000 -0.000 0.000 3/19965 450.0 0.724 0.724 0.681 0.000 -0.000 0.000 3/19965 460.0 0.712 0.712 0.674 0.000 -0.000 0.000 3/19965 470.0 0.701 0.701 0.667 0.000 -0.000 0.000 3/19965 480.0 0.689 0.689 0.660 0.000 -0.000 0.000 3/19965 490.0 0.679 0.679 0.653 0.000 -0.000 0.000 3/19965 500.0 0.668 0.668 0.646 0.000 -0.000 0.000 3/19965 510.0 0.658 0.658 0.639 0.000 -0.000 0.000 3/19965 520.0 0.648 0.648 0.633 0.000 -0.000 0.000 3/19965 530.0 0.638 0.638 0.627 0.000 -0.000 0.000 3/19965 540.0 0.629 0.629 0.620 0.000 -0.000 0.000 3/19965 550.0 0.620 0.620 0.614 0.000 -0.000 0.000 3/19965 560.0 0.611 0.611 0.608 0.000 -0.000 0.000 3/19965 570.0 0.603 0.603 0.602 0.000 -0.000 0.000 3/19965 580.0 0.594 0.594 0.596 0.000 -0.000 0.000 3/19965 590.0 0.586 0.586 0.590 0.000 -0.000 0.000 3/19965 600.0 0.578 0.578 0.584 0.000 -0.000 0.000 3/19965 610.0 0.571 0.571 0.579 0.000 -0.000 0.000 3/19965 620.0 0.563 0.563 0.573 0.000 -0.000 0.000 3/19965 630.0 0.556 0.556 0.568 0.000 -0.000 0.000 3/19965 640.0 0.549 0.549 0.563 0.000 -0.000 0.000 3/19965 650.0 0.542 0.542 0.557 0.000 -0.000 0.000 3/19965 660.0 0.535 0.535 0.552 0.000 -0.000 0.000 3/19965 670.0 0.529 0.529 0.547 0.000 -0.000 0.000 3/19965 680.0 0.522 0.522 0.542 0.000 -0.000 0.000 3/19965 690.0 0.516 0.516 0.537 0.000 -0.000 0.000 3/19965 700.0 0.510 0.510 0.532 0.000 -0.000 0.000 3/19965 710.0 0.504 0.504 0.528 0.000 -0.000 0.000 3/19965 720.0 0.498 0.498 0.523 0.000 -0.000 0.000 3/19965 730.0 0.493 0.493 0.518 0.000 -0.000 0.000 3/19965 740.0 0.487 0.487 0.514 0.000 -0.000 0.000 3/19965 750.0 0.481 0.481 0.509 0.000 -0.000 0.000 3/19965 760.0 0.476 0.476 0.505 0.000 -0.000 0.000 3/19965 770.0 0.471 0.471 0.501 0.000 -0.000 0.000 3/19965 780.0 0.466 0.466 0.496 0.000 -0.000 0.000 3/19965 790.0 0.461 0.461 0.492 0.000 -0.000 0.000 3/19965 800.0 0.456 0.456 0.488 0.000 -0.000 0.000 3/19965 810.0 0.451 0.451 0.484 0.000 -0.000 0.000 3/19965 820.0 0.446 0.446 0.480 0.000 -0.000 0.000 3/19965 830.0 0.442 0.442 0.476 0.000 -0.000 0.000 3/19965 840.0 0.437 0.437 0.472 0.000 -0.000 0.000 3/19965 850.0 0.433 0.433 0.468 0.000 -0.000 0.000 3/19965 860.0 0.429 0.429 0.465 0.000 -0.000 0.000 3/19965 870.0 0.424 0.424 0.461 0.000 -0.000 0.000 3/19965 880.0 0.420 0.420 0.457 0.000 -0.000 0.000 3/19965 890.0 0.416 0.416 0.454 0.000 -0.000 0.000 3/19965 900.0 0.412 0.412 0.450 0.000 -0.000 0.000 3/19965 910.0 0.408 0.408 0.447 0.000 -0.000 0.000 3/19965 920.0 0.404 0.404 0.443 0.000 -0.000 0.000 3/19965 930.0 0.401 0.401 0.440 0.000 -0.000 0.000 3/19965 940.0 0.397 0.397 0.436 0.000 -0.000 0.000 3/19965 950.0 0.393 0.393 0.433 0.000 -0.000 0.000 3/19965 960.0 0.390 0.390 0.430 0.000 -0.000 0.000 3/19965 970.0 0.386 0.386 0.427 0.000 -0.000 0.000 3/19965 980.0 0.383 0.383 0.424 0.000 -0.000 0.000 3/19965 990.0 0.379 0.379 0.420 0.000 -0.000 0.000 3/19965 1000.0 0.376 0.376 0.417 0.000 -0.000 0.000 3/19965 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:37:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|