----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:49:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.178412939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.410739890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.746308570000004 Atomic positions (fractional): *1 Rb 0.92846410355395 0.75000000000000 0.67185358070089 85.468 2 Rb 0.42846410355395 0.75000000000000 0.82814641929911 85.468 3 Rb 0.57153589644605 0.25000000000000 0.17185358070089 85.468 4 Rb 0.07153589644605 0.25000000000000 0.32814641929910 85.468 *5 Ge 0.65866135011061 0.75000000000000 0.44087323701192 72.640 6 Ge 0.84133864988939 0.25000000000000 0.94087323701192 72.640 7 Ge 0.34133864988939 0.25000000000000 0.55912676298808 72.640 8 Ge 0.15866135011061 0.75000000000000 0.05912676298808 72.640 *9 I 0.02479394451657 0.75000000000000 0.89126258264147 126.904 *10 I 0.16699402832248 0.75000000000000 0.49932283649595 126.904 11 I 0.66699402832248 0.75000000000000 0.00067716350405 126.904 12 I 0.97520605548343 0.25000000000000 0.10873741735853 126.904 13 I 0.33300597167752 0.25000000000000 0.99932283649595 126.904 *14 I 0.28617627276314 0.75000000000000 0.21076851803398 126.904 15 I 0.47520605548343 0.25000000000000 0.39126258264147 126.904 16 I 0.78617627276314 0.75000000000000 0.28923148196602 126.904 17 I 0.52479394451657 0.75000000000000 0.60873741735853 126.904 18 I 0.83300597167752 0.25000000000000 0.50067716350405 126.904 19 I 0.21382372723686 0.25000000000000 0.71076851803398 126.904 20 I 0.71382372723686 0.25000000000000 0.78923148196602 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.178412939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.410739890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.746308570000004 Atomic positions (fractional): *1 Rb 0.92846410355395 0.75000000000000 0.67185358070089 85.468 > 1 2 Rb 0.42846410355395 0.75000000000000 0.82814641929911 85.468 > 2 3 Rb 0.57153589644605 0.25000000000000 0.17185358070089 85.468 > 3 4 Rb 0.07153589644605 0.25000000000000 0.32814641929910 85.468 > 4 *5 Ge 0.65866135011061 0.75000000000000 0.44087323701192 72.640 > 5 6 Ge 0.84133864988939 0.25000000000000 0.94087323701192 72.640 > 6 7 Ge 0.34133864988939 0.25000000000000 0.55912676298808 72.640 > 7 8 Ge 0.15866135011061 0.75000000000000 0.05912676298808 72.640 > 8 *9 I 0.02479394451657 0.75000000000000 0.89126258264147 126.904 > 9 *10 I 0.16699402832248 0.75000000000000 0.49932283649595 126.904 > 10 11 I 0.66699402832248 0.75000000000000 0.00067716350405 126.904 > 11 12 I 0.97520605548343 0.25000000000000 0.10873741735853 126.904 > 12 13 I 0.33300597167752 0.25000000000000 0.99932283649595 126.904 > 13 *14 I 0.28617627276314 0.75000000000000 0.21076851803398 126.904 > 14 15 I 0.47520605548343 0.25000000000000 0.39126258264147 126.904 > 15 16 I 0.78617627276314 0.75000000000000 0.28923148196602 126.904 > 16 17 I 0.52479394451657 0.75000000000000 0.60873741735853 126.904 > 17 18 I 0.83300597167752 0.25000000000000 0.50067716350405 126.904 > 18 19 I 0.21382372723686 0.25000000000000 0.71076851803398 126.904 > 19 20 I 0.71382372723686 0.25000000000000 0.78923148196602 126.904 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.356825879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.232219670000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.746308570000004 Atomic positions (fractional): *1 Rb 0.46423205177697 0.25000000000000 0.67185358070089 85.468 > 1 2 Rb 0.96423205177697 0.25000000000000 0.67185358070089 85.468 > 1 3 Rb 0.46423205177697 0.58333333333333 0.67185358070089 85.468 > 1 4 Rb 0.96423205177697 0.58333333333333 0.67185358070089 85.468 > 1 5 Rb 0.46423205177697 0.91666666666667 0.67185358070089 85.468 > 1 6 Rb 0.96423205177697 0.91666666666667 0.67185358070089 85.468 > 1 7 Rb 0.21423205177697 0.25000000000000 0.82814641929911 85.468 > 2 8 Rb 0.71423205177697 0.25000000000000 0.82814641929911 85.468 > 2 9 Rb 0.21423205177697 0.58333333333333 0.82814641929911 85.468 > 2 10 Rb 0.71423205177697 0.58333333333333 0.82814641929911 85.468 > 2 11 Rb 0.21423205177697 0.91666666666667 0.82814641929911 85.468 > 2 12 Rb 0.71423205177697 0.91666666666667 0.82814641929911 85.468 > 2 13 Rb 0.28576794822303 0.08333333333333 0.17185358070089 85.468 > 3 14 Rb 0.78576794822303 0.08333333333333 0.17185358070089 85.468 > 3 15 Rb 0.28576794822303 0.41666666666667 0.17185358070089 85.468 > 3 16 Rb 0.78576794822303 0.41666666666667 0.17185358070089 85.468 > 3 17 Rb 0.28576794822303 0.75000000000000 0.17185358070089 85.468 > 3 18 Rb 0.78576794822303 0.75000000000000 0.17185358070089 85.468 > 3 19 Rb 0.03576794822303 0.08333333333333 0.32814641929910 85.468 > 4 20 Rb 0.53576794822303 0.08333333333333 0.32814641929910 85.468 > 4 21 Rb 0.03576794822303 0.41666666666667 0.32814641929910 85.468 > 4 22 Rb 0.53576794822303 0.41666666666667 0.32814641929910 85.468 > 4 23 Rb 0.03576794822303 0.75000000000000 0.32814641929910 85.468 > 4 24 Rb 0.53576794822303 0.75000000000000 0.32814641929910 85.468 > 4 *25 Ge 0.32933067505530 0.25000000000000 0.44087323701192 72.640 > 5 26 Ge 0.82933067505530 0.25000000000000 0.44087323701192 72.640 > 5 27 Ge 0.32933067505530 0.58333333333333 0.44087323701192 72.640 > 5 28 Ge 0.82933067505530 0.58333333333333 0.44087323701192 72.640 > 5 29 Ge 0.32933067505530 0.91666666666667 0.44087323701192 72.640 > 5 30 Ge 0.82933067505530 0.91666666666667 0.44087323701192 72.640 > 5 31 Ge 0.42066932494470 0.08333333333333 0.94087323701192 72.640 > 6 32 Ge 0.92066932494470 0.08333333333333 0.94087323701192 72.640 > 6 33 Ge 0.42066932494470 0.41666666666667 0.94087323701192 72.640 > 6 34 Ge 0.92066932494470 0.41666666666667 0.94087323701192 72.640 > 6 35 Ge 0.42066932494470 0.75000000000000 0.94087323701192 72.640 > 6 36 Ge 0.92066932494470 0.75000000000000 0.94087323701192 72.640 > 6 37 Ge 0.17066932494470 0.08333333333333 0.55912676298808 72.640 > 7 38 Ge 0.67066932494470 0.08333333333333 0.55912676298808 72.640 > 7 39 Ge 0.17066932494470 0.41666666666667 0.55912676298808 72.640 > 7 40 Ge 0.67066932494470 0.41666666666667 0.55912676298808 72.640 > 7 41 Ge 0.17066932494470 0.75000000000000 0.55912676298808 72.640 > 7 42 Ge 0.67066932494470 0.75000000000000 0.55912676298808 72.640 > 7 43 Ge 0.07933067505530 0.25000000000000 0.05912676298808 72.640 > 8 44 Ge 0.57933067505530 0.25000000000000 0.05912676298808 72.640 > 8 45 Ge 0.07933067505530 0.58333333333333 0.05912676298808 72.640 > 8 46 Ge 0.57933067505530 0.58333333333333 0.05912676298808 72.640 > 8 47 Ge 0.07933067505530 0.91666666666667 0.05912676298808 72.640 > 8 48 Ge 0.57933067505530 0.91666666666667 0.05912676298808 72.640 > 8 *49 I 0.01239697225829 0.25000000000000 0.89126258264147 126.904 > 9 50 I 0.51239697225829 0.25000000000000 0.89126258264147 126.904 > 9 51 I 0.01239697225829 0.58333333333333 0.89126258264147 126.904 > 9 52 I 0.51239697225829 0.58333333333333 0.89126258264147 126.904 > 9 53 I 0.01239697225829 0.91666666666667 0.89126258264147 126.904 > 9 54 I 0.51239697225829 0.91666666666667 0.89126258264147 126.904 > 9 *55 I 0.08349701416124 0.25000000000000 0.49932283649595 126.904 > 10 56 I 0.58349701416124 0.25000000000000 0.49932283649595 126.904 > 10 57 I 0.08349701416124 0.58333333333333 0.49932283649595 126.904 > 10 58 I 0.58349701416124 0.58333333333333 0.49932283649595 126.904 > 10 59 I 0.08349701416124 0.91666666666667 0.49932283649595 126.904 > 10 60 I 0.58349701416124 0.91666666666667 0.49932283649595 126.904 > 10 61 I 0.33349701416124 0.25000000000000 0.00067716350405 126.904 > 11 62 I 0.83349701416124 0.25000000000000 0.00067716350405 126.904 > 11 63 I 0.33349701416124 0.58333333333333 0.00067716350405 126.904 > 11 64 I 0.83349701416124 0.58333333333333 0.00067716350405 126.904 > 11 65 I 0.33349701416124 0.91666666666667 0.00067716350405 126.904 > 11 66 I 0.83349701416124 0.91666666666667 0.00067716350405 126.904 > 11 67 I 0.48760302774171 0.08333333333333 0.10873741735853 126.904 > 12 68 I 0.98760302774171 0.08333333333333 0.10873741735853 126.904 > 12 69 I 0.48760302774171 0.41666666666667 0.10873741735853 126.904 > 12 70 I 0.98760302774171 0.41666666666667 0.10873741735853 126.904 > 12 71 I 0.48760302774171 0.75000000000000 0.10873741735853 126.904 > 12 72 I 0.98760302774171 0.75000000000000 0.10873741735853 126.904 > 12 73 I 0.16650298583876 0.08333333333333 0.99932283649595 126.904 > 13 74 I 0.66650298583876 0.08333333333333 0.99932283649595 126.904 > 13 75 I 0.16650298583876 0.41666666666667 0.99932283649595 126.904 > 13 76 I 0.66650298583876 0.41666666666667 0.99932283649595 126.904 > 13 77 I 0.16650298583876 0.75000000000000 0.99932283649595 126.904 > 13 78 I 0.66650298583876 0.75000000000000 0.99932283649595 126.904 > 13 *79 I 0.14308813638157 0.25000000000000 0.21076851803398 126.904 > 14 80 I 0.64308813638157 0.25000000000000 0.21076851803398 126.904 > 14 81 I 0.14308813638157 0.58333333333333 0.21076851803398 126.904 > 14 82 I 0.64308813638157 0.58333333333333 0.21076851803398 126.904 > 14 83 I 0.14308813638157 0.91666666666667 0.21076851803398 126.904 > 14 84 I 0.64308813638157 0.91666666666667 0.21076851803398 126.904 > 14 85 I 0.23760302774171 0.08333333333333 0.39126258264147 126.904 > 15 86 I 0.73760302774171 0.08333333333333 0.39126258264147 126.904 > 15 87 I 0.23760302774171 0.41666666666667 0.39126258264147 126.904 > 15 88 I 0.73760302774171 0.41666666666667 0.39126258264147 126.904 > 15 89 I 0.23760302774171 0.75000000000000 0.39126258264147 126.904 > 15 90 I 0.73760302774171 0.75000000000000 0.39126258264147 126.904 > 15 91 I 0.39308813638157 0.25000000000000 0.28923148196602 126.904 > 16 92 I 0.89308813638157 0.25000000000000 0.28923148196602 126.904 > 16 93 I 0.39308813638157 0.58333333333333 0.28923148196602 126.904 > 16 94 I 0.89308813638157 0.58333333333333 0.28923148196602 126.904 > 16 95 I 0.39308813638157 0.91666666666667 0.28923148196602 126.904 > 16 96 I 0.89308813638157 0.91666666666667 0.28923148196602 126.904 > 16 97 I 0.26239697225829 0.25000000000000 0.60873741735853 126.904 > 17 98 I 0.76239697225829 0.25000000000000 0.60873741735853 126.904 > 17 99 I 0.26239697225829 0.58333333333333 0.60873741735853 126.904 > 17 100 I 0.76239697225829 0.58333333333333 0.60873741735853 126.904 > 17 101 I 0.26239697225829 0.91666666666667 0.60873741735853 126.904 > 17 102 I 0.76239697225829 0.91666666666667 0.60873741735853 126.904 > 17 103 I 0.41650298583876 0.08333333333333 0.50067716350405 126.904 > 18 104 I 0.91650298583876 0.08333333333333 0.50067716350405 126.904 > 18 105 I 0.41650298583876 0.41666666666667 0.50067716350405 126.904 > 18 106 I 0.91650298583876 0.41666666666667 0.50067716350405 126.904 > 18 107 I 0.41650298583876 0.75000000000000 0.50067716350405 126.904 > 18 108 I 0.91650298583876 0.75000000000000 0.50067716350405 126.904 > 18 109 I 0.10691186361843 0.08333333333333 0.71076851803398 126.904 > 19 110 I 0.60691186361843 0.08333333333333 0.71076851803398 126.904 > 19 111 I 0.10691186361843 0.41666666666667 0.71076851803398 126.904 > 19 112 I 0.60691186361843 0.41666666666667 0.71076851803398 126.904 > 19 113 I 0.10691186361843 0.75000000000000 0.71076851803398 126.904 > 19 114 I 0.60691186361843 0.75000000000000 0.71076851803398 126.904 > 19 115 I 0.35691186361843 0.08333333333333 0.78923148196602 126.904 > 20 116 I 0.85691186361843 0.08333333333333 0.78923148196602 126.904 > 20 117 I 0.35691186361843 0.41666666666667 0.78923148196602 126.904 > 20 118 I 0.85691186361843 0.41666666666667 0.78923148196602 126.904 > 20 119 I 0.35691186361843 0.75000000000000 0.78923148196602 126.904 > 20 120 I 0.85691186361843 0.75000000000000 0.78923148196602 126.904 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5759203 0.0000000 0.0000000 0.0000000 6.8739597 0.0000000 0.0000000 0.0000000 5.3023025 -------------------------- Born effective charges -------------------------- 1 Rb 1.5183148 0.0000000 0.1562303 0.0000000 1.1261233 0.0000000 -0.2286459 0.0000000 1.6087887 2 Rb 1.5183148 0.0000000 -0.1562303 0.0000000 1.1261233 0.0000000 0.2286459 0.0000000 1.6087887 3 Rb 1.5183148 0.0000000 -0.1562303 0.0000000 1.1261233 0.0000000 0.2286459 0.0000000 1.6087887 4 Rb 1.5183148 0.0000000 0.1562303 0.0000000 1.1261233 0.0000000 -0.2286459 0.0000000 1.6087887 5 Ge 2.7492057 0.0000000 -0.6577087 0.0000000 4.9370820 0.0000000 -0.6509039 0.0000000 2.7410727 6 Ge 2.7492057 0.0000000 0.6577087 0.0000000 4.9370820 0.0000000 0.6509039 0.0000000 2.7410727 7 Ge 2.7492057 0.0000000 -0.6577087 0.0000000 4.9370820 0.0000000 -0.6509039 0.0000000 2.7410727 8 Ge 2.7492057 0.0000000 0.6577087 0.0000000 4.9370820 0.0000000 0.6509039 0.0000000 2.7410727 9 I -1.5530767 0.0000000 -0.2137362 0.0000000 -2.4477039 0.0000000 -0.2177667 0.0000000 -1.4111458 10 I -1.4460545 0.0000000 -0.5764720 0.0000000 -2.9219421 0.0000000 -0.4105239 0.0000000 -0.8998966 11 I -1.4460545 0.0000000 0.5764720 0.0000000 -2.9219421 0.0000000 0.4105239 0.0000000 -0.8998966 12 I -1.5530767 0.0000000 -0.2137362 0.0000000 -2.4477039 0.0000000 -0.2177667 0.0000000 -1.4111458 13 I -1.4460545 0.0000000 0.5764720 0.0000000 -2.9219421 0.0000000 0.4105239 0.0000000 -0.8998966 14 I -1.2683893 0.0000000 -0.7573286 0.0000000 -0.6935592 0.0000000 -0.6821764 0.0000000 -2.0388190 15 I -1.5530767 0.0000000 0.2137362 0.0000000 -2.4477039 0.0000000 0.2177667 0.0000000 -1.4111458 16 I -1.2683893 0.0000000 0.7573286 0.0000000 -0.6935592 0.0000000 0.6821764 0.0000000 -2.0388190 17 I -1.5530767 0.0000000 0.2137362 0.0000000 -2.4477039 0.0000000 0.2177667 0.0000000 -1.4111458 18 I -1.4460545 0.0000000 -0.5764720 0.0000000 -2.9219421 0.0000000 -0.4105239 0.0000000 -0.8998966 19 I -1.2683893 0.0000000 0.7573286 0.0000000 -0.6935592 0.0000000 0.6821764 0.0000000 -2.0388190 20 I -1.2683893 0.0000000 -0.7573286 0.0000000 -0.6935592 0.0000000 -0.6821764 0.0000000 -2.0388190 ---------------------------------------------------------------------------- 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: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.188 Solver_block: 200 / 320 - Time: 2.159 Solver_block: 300 / 320 - Time: 2.155 Solver_block: 320 / 320 - Time: 0.535 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.070 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:49:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:49:26]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.178412939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.410739890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.746308570000004 Atomic positions (fractional): 1 Rb 0.92846410355395 0.75000000000000 0.67185358070089 85.468 2 Rb 0.42846410355395 0.75000000000000 0.82814641929911 85.468 3 Rb 0.57153589644605 0.25000000000000 0.17185358070089 85.468 4 Rb 0.07153589644605 0.25000000000000 0.32814641929910 85.468 5 Ge 0.65866135011061 0.75000000000000 0.44087323701192 72.640 6 Ge 0.84133864988939 0.25000000000000 0.94087323701192 72.640 7 Ge 0.34133864988939 0.25000000000000 0.55912676298808 72.640 8 Ge 0.15866135011061 0.75000000000000 0.05912676298808 72.640 9 I 0.02479394451657 0.75000000000000 0.89126258264147 126.904 10 I 0.16699402832248 0.75000000000000 0.49932283649595 126.904 11 I 0.66699402832248 0.75000000000000 0.00067716350405 126.904 12 I 0.97520605548343 0.25000000000000 0.10873741735853 126.904 13 I 0.33300597167752 0.25000000000000 0.99932283649595 126.904 14 I 0.28617627276314 0.75000000000000 0.21076851803398 126.904 15 I 0.47520605548343 0.25000000000000 0.39126258264147 126.904 16 I 0.78617627276314 0.75000000000000 0.28923148196602 126.904 17 I 0.52479394451657 0.75000000000000 0.60873741735853 126.904 18 I 0.83300597167752 0.25000000000000 0.50067716350405 126.904 19 I 0.21382372723686 0.25000000000000 0.71076851803398 126.904 20 I 0.71382372723686 0.25000000000000 0.78923148196602 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.356825879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.232219670000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.746308570000004 Atomic positions (fractional): 1 Rb 0.46423205177697 0.25000000000000 0.67185358070089 85.468 > 1 2 Rb 0.96423205177697 0.25000000000000 0.67185358070089 85.468 > 1 3 Rb 0.46423205177697 0.58333333333333 0.67185358070089 85.468 > 1 4 Rb 0.96423205177697 0.58333333333333 0.67185358070089 85.468 > 1 5 Rb 0.46423205177697 0.91666666666667 0.67185358070089 85.468 > 1 6 Rb 0.96423205177697 0.91666666666667 0.67185358070089 85.468 > 1 7 Rb 0.21423205177697 0.25000000000000 0.82814641929911 85.468 > 7 8 Rb 0.71423205177697 0.25000000000000 0.82814641929911 85.468 > 7 9 Rb 0.21423205177697 0.58333333333333 0.82814641929911 85.468 > 7 10 Rb 0.71423205177697 0.58333333333333 0.82814641929911 85.468 > 7 11 Rb 0.21423205177697 0.91666666666667 0.82814641929911 85.468 > 7 12 Rb 0.71423205177697 0.91666666666667 0.82814641929911 85.468 > 7 13 Rb 0.28576794822303 0.08333333333333 0.17185358070089 85.468 > 13 14 Rb 0.78576794822303 0.08333333333333 0.17185358070089 85.468 > 13 15 Rb 0.28576794822303 0.41666666666667 0.17185358070089 85.468 > 13 16 Rb 0.78576794822303 0.41666666666667 0.17185358070089 85.468 > 13 17 Rb 0.28576794822303 0.75000000000000 0.17185358070089 85.468 > 13 18 Rb 0.78576794822303 0.75000000000000 0.17185358070089 85.468 > 13 19 Rb 0.03576794822303 0.08333333333333 0.32814641929910 85.468 > 19 20 Rb 0.53576794822303 0.08333333333333 0.32814641929910 85.468 > 19 21 Rb 0.03576794822303 0.41666666666667 0.32814641929910 85.468 > 19 22 Rb 0.53576794822303 0.41666666666667 0.32814641929910 85.468 > 19 23 Rb 0.03576794822303 0.75000000000000 0.32814641929910 85.468 > 19 24 Rb 0.53576794822303 0.75000000000000 0.32814641929910 85.468 > 19 25 Ge 0.32933067505530 0.25000000000000 0.44087323701192 72.640 > 25 26 Ge 0.82933067505530 0.25000000000000 0.44087323701192 72.640 > 25 27 Ge 0.32933067505530 0.58333333333333 0.44087323701192 72.640 > 25 28 Ge 0.82933067505530 0.58333333333333 0.44087323701192 72.640 > 25 29 Ge 0.32933067505530 0.91666666666667 0.44087323701192 72.640 > 25 30 Ge 0.82933067505530 0.91666666666667 0.44087323701192 72.640 > 25 31 Ge 0.42066932494470 0.08333333333333 0.94087323701192 72.640 > 31 32 Ge 0.92066932494470 0.08333333333333 0.94087323701192 72.640 > 31 33 Ge 0.42066932494470 0.41666666666667 0.94087323701192 72.640 > 31 34 Ge 0.92066932494470 0.41666666666667 0.94087323701192 72.640 > 31 35 Ge 0.42066932494470 0.75000000000000 0.94087323701192 72.640 > 31 36 Ge 0.92066932494470 0.75000000000000 0.94087323701192 72.640 > 31 37 Ge 0.17066932494470 0.08333333333333 0.55912676298808 72.640 > 37 38 Ge 0.67066932494470 0.08333333333333 0.55912676298808 72.640 > 37 39 Ge 0.17066932494470 0.41666666666667 0.55912676298808 72.640 > 37 40 Ge 0.67066932494470 0.41666666666667 0.55912676298808 72.640 > 37 41 Ge 0.17066932494470 0.75000000000000 0.55912676298808 72.640 > 37 42 Ge 0.67066932494470 0.75000000000000 0.55912676298808 72.640 > 37 43 Ge 0.07933067505530 0.25000000000000 0.05912676298808 72.640 > 43 44 Ge 0.57933067505530 0.25000000000000 0.05912676298808 72.640 > 43 45 Ge 0.07933067505530 0.58333333333333 0.05912676298808 72.640 > 43 46 Ge 0.57933067505530 0.58333333333333 0.05912676298808 72.640 > 43 47 Ge 0.07933067505530 0.91666666666667 0.05912676298808 72.640 > 43 48 Ge 0.57933067505530 0.91666666666667 0.05912676298808 72.640 > 43 49 I 0.01239697225829 0.25000000000000 0.89126258264147 126.904 > 49 50 I 0.51239697225829 0.25000000000000 0.89126258264147 126.904 > 49 51 I 0.01239697225829 0.58333333333333 0.89126258264147 126.904 > 49 52 I 0.51239697225829 0.58333333333333 0.89126258264147 126.904 > 49 53 I 0.01239697225829 0.91666666666667 0.89126258264147 126.904 > 49 54 I 0.51239697225829 0.91666666666667 0.89126258264147 126.904 > 49 55 I 0.08349701416124 0.25000000000000 0.49932283649595 126.904 > 55 56 I 0.58349701416124 0.25000000000000 0.49932283649595 126.904 > 55 57 I 0.08349701416124 0.58333333333333 0.49932283649595 126.904 > 55 58 I 0.58349701416124 0.58333333333333 0.49932283649595 126.904 > 55 59 I 0.08349701416124 0.91666666666667 0.49932283649595 126.904 > 55 60 I 0.58349701416124 0.91666666666667 0.49932283649595 126.904 > 55 61 I 0.33349701416124 0.25000000000000 0.00067716350405 126.904 > 61 62 I 0.83349701416124 0.25000000000000 0.00067716350405 126.904 > 61 63 I 0.33349701416124 0.58333333333333 0.00067716350405 126.904 > 61 64 I 0.83349701416124 0.58333333333333 0.00067716350405 126.904 > 61 65 I 0.33349701416124 0.91666666666667 0.00067716350405 126.904 > 61 66 I 0.83349701416124 0.91666666666667 0.00067716350405 126.904 > 61 67 I 0.48760302774171 0.08333333333333 0.10873741735853 126.904 > 67 68 I 0.98760302774171 0.08333333333333 0.10873741735853 126.904 > 67 69 I 0.48760302774171 0.41666666666667 0.10873741735853 126.904 > 67 70 I 0.98760302774171 0.41666666666667 0.10873741735853 126.904 > 67 71 I 0.48760302774171 0.75000000000000 0.10873741735853 126.904 > 67 72 I 0.98760302774171 0.75000000000000 0.10873741735853 126.904 > 67 73 I 0.16650298583876 0.08333333333333 0.99932283649595 126.904 > 73 74 I 0.66650298583876 0.08333333333333 0.99932283649595 126.904 > 73 75 I 0.16650298583876 0.41666666666667 0.99932283649595 126.904 > 73 76 I 0.66650298583876 0.41666666666667 0.99932283649595 126.904 > 73 77 I 0.16650298583876 0.75000000000000 0.99932283649595 126.904 > 73 78 I 0.66650298583876 0.75000000000000 0.99932283649595 126.904 > 73 79 I 0.14308813638157 0.25000000000000 0.21076851803398 126.904 > 79 80 I 0.64308813638157 0.25000000000000 0.21076851803398 126.904 > 79 81 I 0.14308813638157 0.58333333333333 0.21076851803398 126.904 > 79 82 I 0.64308813638157 0.58333333333333 0.21076851803398 126.904 > 79 83 I 0.14308813638157 0.91666666666667 0.21076851803398 126.904 > 79 84 I 0.64308813638157 0.91666666666667 0.21076851803398 126.904 > 79 85 I 0.23760302774171 0.08333333333333 0.39126258264147 126.904 > 85 86 I 0.73760302774171 0.08333333333333 0.39126258264147 126.904 > 85 87 I 0.23760302774171 0.41666666666667 0.39126258264147 126.904 > 85 88 I 0.73760302774171 0.41666666666667 0.39126258264147 126.904 > 85 89 I 0.23760302774171 0.75000000000000 0.39126258264147 126.904 > 85 90 I 0.73760302774171 0.75000000000000 0.39126258264147 126.904 > 85 91 I 0.39308813638157 0.25000000000000 0.28923148196602 126.904 > 91 92 I 0.89308813638157 0.25000000000000 0.28923148196602 126.904 > 91 93 I 0.39308813638157 0.58333333333333 0.28923148196602 126.904 > 91 94 I 0.89308813638157 0.58333333333333 0.28923148196602 126.904 > 91 95 I 0.39308813638157 0.91666666666667 0.28923148196602 126.904 > 91 96 I 0.89308813638157 0.91666666666667 0.28923148196602 126.904 > 91 97 I 0.26239697225829 0.25000000000000 0.60873741735853 126.904 > 97 98 I 0.76239697225829 0.25000000000000 0.60873741735853 126.904 > 97 99 I 0.26239697225829 0.58333333333333 0.60873741735853 126.904 > 97 100 I 0.76239697225829 0.58333333333333 0.60873741735853 126.904 > 97 101 I 0.26239697225829 0.91666666666667 0.60873741735853 126.904 > 97 102 I 0.76239697225829 0.91666666666667 0.60873741735853 126.904 > 97 103 I 0.41650298583876 0.08333333333333 0.50067716350405 126.904 > 103 104 I 0.91650298583876 0.08333333333333 0.50067716350405 126.904 > 103 105 I 0.41650298583876 0.41666666666667 0.50067716350405 126.904 > 103 106 I 0.91650298583876 0.41666666666667 0.50067716350405 126.904 > 103 107 I 0.41650298583876 0.75000000000000 0.50067716350405 126.904 > 103 108 I 0.91650298583876 0.75000000000000 0.50067716350405 126.904 > 103 109 I 0.10691186361843 0.08333333333333 0.71076851803398 126.904 > 109 110 I 0.60691186361843 0.08333333333333 0.71076851803398 126.904 > 109 111 I 0.10691186361843 0.41666666666667 0.71076851803398 126.904 > 109 112 I 0.60691186361843 0.41666666666667 0.71076851803398 126.904 > 109 113 I 0.10691186361843 0.75000000000000 0.71076851803398 126.904 > 109 114 I 0.60691186361843 0.75000000000000 0.71076851803398 126.904 > 109 115 I 0.35691186361843 0.08333333333333 0.78923148196602 126.904 > 115 116 I 0.85691186361843 0.08333333333333 0.78923148196602 126.904 > 115 117 I 0.35691186361843 0.41666666666667 0.78923148196602 126.904 > 115 118 I 0.85691186361843 0.41666666666667 0.78923148196602 126.904 > 115 119 I 0.35691186361843 0.75000000000000 0.78923148196602 126.904 > 115 120 I 0.85691186361843 0.75000000000000 0.78923148196602 126.904 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5759203 0.0000000 0.0000000 0.0000000 6.8739597 0.0000000 0.0000000 0.0000000 5.3023025 -------------------------- Born effective charges -------------------------- 1 Rb 1.5183148 0.0000000 0.1562303 0.0000000 1.1261233 0.0000000 -0.2286459 0.0000000 1.6087887 2 Rb 1.5183148 0.0000000 -0.1562303 0.0000000 1.1261233 0.0000000 0.2286459 0.0000000 1.6087887 3 Rb 1.5183148 0.0000000 -0.1562303 0.0000000 1.1261233 0.0000000 0.2286459 0.0000000 1.6087887 4 Rb 1.5183148 0.0000000 0.1562303 0.0000000 1.1261233 0.0000000 -0.2286459 0.0000000 1.6087887 5 Ge 2.7492057 0.0000000 -0.6577087 0.0000000 4.9370820 0.0000000 -0.6509039 0.0000000 2.7410727 6 Ge 2.7492057 0.0000000 0.6577087 0.0000000 4.9370820 0.0000000 0.6509039 0.0000000 2.7410727 7 Ge 2.7492057 0.0000000 -0.6577087 0.0000000 4.9370820 0.0000000 -0.6509039 0.0000000 2.7410727 8 Ge 2.7492057 0.0000000 0.6577087 0.0000000 4.9370820 0.0000000 0.6509039 0.0000000 2.7410727 9 I -1.5530767 0.0000000 -0.2137362 0.0000000 -2.4477039 0.0000000 -0.2177667 0.0000000 -1.4111458 10 I -1.4460545 0.0000000 -0.5764720 0.0000000 -2.9219421 0.0000000 -0.4105239 0.0000000 -0.8998966 11 I -1.4460545 0.0000000 0.5764720 0.0000000 -2.9219421 0.0000000 0.4105239 0.0000000 -0.8998966 12 I -1.5530767 0.0000000 -0.2137362 0.0000000 -2.4477039 0.0000000 -0.2177667 0.0000000 -1.4111458 13 I -1.4460545 0.0000000 0.5764720 0.0000000 -2.9219421 0.0000000 0.4105239 0.0000000 -0.8998966 14 I -1.2683893 0.0000000 -0.7573286 0.0000000 -0.6935592 0.0000000 -0.6821764 0.0000000 -2.0388190 15 I -1.5530767 0.0000000 0.2137362 0.0000000 -2.4477039 0.0000000 0.2177667 0.0000000 -1.4111458 16 I -1.2683893 0.0000000 0.7573286 0.0000000 -0.6935592 0.0000000 0.6821764 0.0000000 -2.0388190 17 I -1.5530767 0.0000000 0.2137362 0.0000000 -2.4477039 0.0000000 0.2177667 0.0000000 -1.4111458 18 I -1.4460545 0.0000000 -0.5764720 0.0000000 -2.9219421 0.0000000 -0.4105239 0.0000000 -0.8998966 19 I -1.2683893 0.0000000 0.7573286 0.0000000 -0.6935592 0.0000000 0.6821764 0.0000000 -2.0388190 20 I -1.2683893 0.0000000 -0.7573286 0.0000000 -0.6935592 0.0000000 -0.6821764 0.0000000 -2.0388190 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 79, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 17:49:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:49:46]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.178412939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.410739890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.746308570000004 Atomic positions (fractional): 1 Rb 0.92846410355395 0.75000000000000 0.67185358070089 85.468 2 Rb 0.42846410355395 0.75000000000000 0.82814641929911 85.468 3 Rb 0.57153589644605 0.25000000000000 0.17185358070089 85.468 4 Rb 0.07153589644605 0.25000000000000 0.32814641929910 85.468 5 Ge 0.65866135011061 0.75000000000000 0.44087323701192 72.640 6 Ge 0.84133864988939 0.25000000000000 0.94087323701192 72.640 7 Ge 0.34133864988939 0.25000000000000 0.55912676298808 72.640 8 Ge 0.15866135011061 0.75000000000000 0.05912676298808 72.640 9 I 0.02479394451657 0.75000000000000 0.89126258264147 126.904 10 I 0.16699402832248 0.75000000000000 0.49932283649595 126.904 11 I 0.66699402832248 0.75000000000000 0.00067716350405 126.904 12 I 0.97520605548343 0.25000000000000 0.10873741735853 126.904 13 I 0.33300597167752 0.25000000000000 0.99932283649595 126.904 14 I 0.28617627276314 0.75000000000000 0.21076851803398 126.904 15 I 0.47520605548343 0.25000000000000 0.39126258264147 126.904 16 I 0.78617627276314 0.75000000000000 0.28923148196602 126.904 17 I 0.52479394451657 0.75000000000000 0.60873741735853 126.904 18 I 0.83300597167752 0.25000000000000 0.50067716350405 126.904 19 I 0.21382372723686 0.25000000000000 0.71076851803398 126.904 20 I 0.71382372723686 0.25000000000000 0.78923148196602 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.356825879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.232219670000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.746308570000004 Atomic positions (fractional): 1 Rb 0.46423205177697 0.25000000000000 0.67185358070089 85.468 > 1 2 Rb 0.96423205177697 0.25000000000000 0.67185358070089 85.468 > 1 3 Rb 0.46423205177697 0.58333333333333 0.67185358070089 85.468 > 1 4 Rb 0.96423205177697 0.58333333333333 0.67185358070089 85.468 > 1 5 Rb 0.46423205177697 0.91666666666667 0.67185358070089 85.468 > 1 6 Rb 0.96423205177697 0.91666666666667 0.67185358070089 85.468 > 1 7 Rb 0.21423205177697 0.25000000000000 0.82814641929911 85.468 > 7 8 Rb 0.71423205177697 0.25000000000000 0.82814641929911 85.468 > 7 9 Rb 0.21423205177697 0.58333333333333 0.82814641929911 85.468 > 7 10 Rb 0.71423205177697 0.58333333333333 0.82814641929911 85.468 > 7 11 Rb 0.21423205177697 0.91666666666667 0.82814641929911 85.468 > 7 12 Rb 0.71423205177697 0.91666666666667 0.82814641929911 85.468 > 7 13 Rb 0.28576794822303 0.08333333333333 0.17185358070089 85.468 > 13 14 Rb 0.78576794822303 0.08333333333333 0.17185358070089 85.468 > 13 15 Rb 0.28576794822303 0.41666666666667 0.17185358070089 85.468 > 13 16 Rb 0.78576794822303 0.41666666666667 0.17185358070089 85.468 > 13 17 Rb 0.28576794822303 0.75000000000000 0.17185358070089 85.468 > 13 18 Rb 0.78576794822303 0.75000000000000 0.17185358070089 85.468 > 13 19 Rb 0.03576794822303 0.08333333333333 0.32814641929910 85.468 > 19 20 Rb 0.53576794822303 0.08333333333333 0.32814641929910 85.468 > 19 21 Rb 0.03576794822303 0.41666666666667 0.32814641929910 85.468 > 19 22 Rb 0.53576794822303 0.41666666666667 0.32814641929910 85.468 > 19 23 Rb 0.03576794822303 0.75000000000000 0.32814641929910 85.468 > 19 24 Rb 0.53576794822303 0.75000000000000 0.32814641929910 85.468 > 19 25 Ge 0.32933067505530 0.25000000000000 0.44087323701192 72.640 > 25 26 Ge 0.82933067505530 0.25000000000000 0.44087323701192 72.640 > 25 27 Ge 0.32933067505530 0.58333333333333 0.44087323701192 72.640 > 25 28 Ge 0.82933067505530 0.58333333333333 0.44087323701192 72.640 > 25 29 Ge 0.32933067505530 0.91666666666667 0.44087323701192 72.640 > 25 30 Ge 0.82933067505530 0.91666666666667 0.44087323701192 72.640 > 25 31 Ge 0.42066932494470 0.08333333333333 0.94087323701192 72.640 > 31 32 Ge 0.92066932494470 0.08333333333333 0.94087323701192 72.640 > 31 33 Ge 0.42066932494470 0.41666666666667 0.94087323701192 72.640 > 31 34 Ge 0.92066932494470 0.41666666666667 0.94087323701192 72.640 > 31 35 Ge 0.42066932494470 0.75000000000000 0.94087323701192 72.640 > 31 36 Ge 0.92066932494470 0.75000000000000 0.94087323701192 72.640 > 31 37 Ge 0.17066932494470 0.08333333333333 0.55912676298808 72.640 > 37 38 Ge 0.67066932494470 0.08333333333333 0.55912676298808 72.640 > 37 39 Ge 0.17066932494470 0.41666666666667 0.55912676298808 72.640 > 37 40 Ge 0.67066932494470 0.41666666666667 0.55912676298808 72.640 > 37 41 Ge 0.17066932494470 0.75000000000000 0.55912676298808 72.640 > 37 42 Ge 0.67066932494470 0.75000000000000 0.55912676298808 72.640 > 37 43 Ge 0.07933067505530 0.25000000000000 0.05912676298808 72.640 > 43 44 Ge 0.57933067505530 0.25000000000000 0.05912676298808 72.640 > 43 45 Ge 0.07933067505530 0.58333333333333 0.05912676298808 72.640 > 43 46 Ge 0.57933067505530 0.58333333333333 0.05912676298808 72.640 > 43 47 Ge 0.07933067505530 0.91666666666667 0.05912676298808 72.640 > 43 48 Ge 0.57933067505530 0.91666666666667 0.05912676298808 72.640 > 43 49 I 0.01239697225829 0.25000000000000 0.89126258264147 126.904 > 49 50 I 0.51239697225829 0.25000000000000 0.89126258264147 126.904 > 49 51 I 0.01239697225829 0.58333333333333 0.89126258264147 126.904 > 49 52 I 0.51239697225829 0.58333333333333 0.89126258264147 126.904 > 49 53 I 0.01239697225829 0.91666666666667 0.89126258264147 126.904 > 49 54 I 0.51239697225829 0.91666666666667 0.89126258264147 126.904 > 49 55 I 0.08349701416124 0.25000000000000 0.49932283649595 126.904 > 55 56 I 0.58349701416124 0.25000000000000 0.49932283649595 126.904 > 55 57 I 0.08349701416124 0.58333333333333 0.49932283649595 126.904 > 55 58 I 0.58349701416124 0.58333333333333 0.49932283649595 126.904 > 55 59 I 0.08349701416124 0.91666666666667 0.49932283649595 126.904 > 55 60 I 0.58349701416124 0.91666666666667 0.49932283649595 126.904 > 55 61 I 0.33349701416124 0.25000000000000 0.00067716350405 126.904 > 61 62 I 0.83349701416124 0.25000000000000 0.00067716350405 126.904 > 61 63 I 0.33349701416124 0.58333333333333 0.00067716350405 126.904 > 61 64 I 0.83349701416124 0.58333333333333 0.00067716350405 126.904 > 61 65 I 0.33349701416124 0.91666666666667 0.00067716350405 126.904 > 61 66 I 0.83349701416124 0.91666666666667 0.00067716350405 126.904 > 61 67 I 0.48760302774171 0.08333333333333 0.10873741735853 126.904 > 67 68 I 0.98760302774171 0.08333333333333 0.10873741735853 126.904 > 67 69 I 0.48760302774171 0.41666666666667 0.10873741735853 126.904 > 67 70 I 0.98760302774171 0.41666666666667 0.10873741735853 126.904 > 67 71 I 0.48760302774171 0.75000000000000 0.10873741735853 126.904 > 67 72 I 0.98760302774171 0.75000000000000 0.10873741735853 126.904 > 67 73 I 0.16650298583876 0.08333333333333 0.99932283649595 126.904 > 73 74 I 0.66650298583876 0.08333333333333 0.99932283649595 126.904 > 73 75 I 0.16650298583876 0.41666666666667 0.99932283649595 126.904 > 73 76 I 0.66650298583876 0.41666666666667 0.99932283649595 126.904 > 73 77 I 0.16650298583876 0.75000000000000 0.99932283649595 126.904 > 73 78 I 0.66650298583876 0.75000000000000 0.99932283649595 126.904 > 73 79 I 0.14308813638157 0.25000000000000 0.21076851803398 126.904 > 79 80 I 0.64308813638157 0.25000000000000 0.21076851803398 126.904 > 79 81 I 0.14308813638157 0.58333333333333 0.21076851803398 126.904 > 79 82 I 0.64308813638157 0.58333333333333 0.21076851803398 126.904 > 79 83 I 0.14308813638157 0.91666666666667 0.21076851803398 126.904 > 79 84 I 0.64308813638157 0.91666666666667 0.21076851803398 126.904 > 79 85 I 0.23760302774171 0.08333333333333 0.39126258264147 126.904 > 85 86 I 0.73760302774171 0.08333333333333 0.39126258264147 126.904 > 85 87 I 0.23760302774171 0.41666666666667 0.39126258264147 126.904 > 85 88 I 0.73760302774171 0.41666666666667 0.39126258264147 126.904 > 85 89 I 0.23760302774171 0.75000000000000 0.39126258264147 126.904 > 85 90 I 0.73760302774171 0.75000000000000 0.39126258264147 126.904 > 85 91 I 0.39308813638157 0.25000000000000 0.28923148196602 126.904 > 91 92 I 0.89308813638157 0.25000000000000 0.28923148196602 126.904 > 91 93 I 0.39308813638157 0.58333333333333 0.28923148196602 126.904 > 91 94 I 0.89308813638157 0.58333333333333 0.28923148196602 126.904 > 91 95 I 0.39308813638157 0.91666666666667 0.28923148196602 126.904 > 91 96 I 0.89308813638157 0.91666666666667 0.28923148196602 126.904 > 91 97 I 0.26239697225829 0.25000000000000 0.60873741735853 126.904 > 97 98 I 0.76239697225829 0.25000000000000 0.60873741735853 126.904 > 97 99 I 0.26239697225829 0.58333333333333 0.60873741735853 126.904 > 97 100 I 0.76239697225829 0.58333333333333 0.60873741735853 126.904 > 97 101 I 0.26239697225829 0.91666666666667 0.60873741735853 126.904 > 97 102 I 0.76239697225829 0.91666666666667 0.60873741735853 126.904 > 97 103 I 0.41650298583876 0.08333333333333 0.50067716350405 126.904 > 103 104 I 0.91650298583876 0.08333333333333 0.50067716350405 126.904 > 103 105 I 0.41650298583876 0.41666666666667 0.50067716350405 126.904 > 103 106 I 0.91650298583876 0.41666666666667 0.50067716350405 126.904 > 103 107 I 0.41650298583876 0.75000000000000 0.50067716350405 126.904 > 103 108 I 0.91650298583876 0.75000000000000 0.50067716350405 126.904 > 103 109 I 0.10691186361843 0.08333333333333 0.71076851803398 126.904 > 109 110 I 0.60691186361843 0.08333333333333 0.71076851803398 126.904 > 109 111 I 0.10691186361843 0.41666666666667 0.71076851803398 126.904 > 109 112 I 0.60691186361843 0.41666666666667 0.71076851803398 126.904 > 109 113 I 0.10691186361843 0.75000000000000 0.71076851803398 126.904 > 109 114 I 0.60691186361843 0.75000000000000 0.71076851803398 126.904 > 109 115 I 0.35691186361843 0.08333333333333 0.78923148196602 126.904 > 115 116 I 0.85691186361843 0.08333333333333 0.78923148196602 126.904 > 115 117 I 0.35691186361843 0.41666666666667 0.78923148196602 126.904 > 115 118 I 0.85691186361843 0.41666666666667 0.78923148196602 126.904 > 115 119 I 0.35691186361843 0.75000000000000 0.78923148196602 126.904 > 115 120 I 0.85691186361843 0.75000000000000 0.78923148196602 126.904 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5759203 0.0000000 0.0000000 0.0000000 6.8739597 0.0000000 0.0000000 0.0000000 5.3023025 -------------------------- Born effective charges -------------------------- 1 Rb 1.5183148 0.0000000 0.1562303 0.0000000 1.1261233 0.0000000 -0.2286459 0.0000000 1.6087887 2 Rb 1.5183148 0.0000000 -0.1562303 0.0000000 1.1261233 0.0000000 0.2286459 0.0000000 1.6087887 3 Rb 1.5183148 0.0000000 -0.1562303 0.0000000 1.1261233 0.0000000 0.2286459 0.0000000 1.6087887 4 Rb 1.5183148 0.0000000 0.1562303 0.0000000 1.1261233 0.0000000 -0.2286459 0.0000000 1.6087887 5 Ge 2.7492057 0.0000000 -0.6577087 0.0000000 4.9370820 0.0000000 -0.6509039 0.0000000 2.7410727 6 Ge 2.7492057 0.0000000 0.6577087 0.0000000 4.9370820 0.0000000 0.6509039 0.0000000 2.7410727 7 Ge 2.7492057 0.0000000 -0.6577087 0.0000000 4.9370820 0.0000000 -0.6509039 0.0000000 2.7410727 8 Ge 2.7492057 0.0000000 0.6577087 0.0000000 4.9370820 0.0000000 0.6509039 0.0000000 2.7410727 9 I -1.5530767 0.0000000 -0.2137362 0.0000000 -2.4477039 0.0000000 -0.2177667 0.0000000 -1.4111458 10 I -1.4460545 0.0000000 -0.5764720 0.0000000 -2.9219421 0.0000000 -0.4105239 0.0000000 -0.8998966 11 I -1.4460545 0.0000000 0.5764720 0.0000000 -2.9219421 0.0000000 0.4105239 0.0000000 -0.8998966 12 I -1.5530767 0.0000000 -0.2137362 0.0000000 -2.4477039 0.0000000 -0.2177667 0.0000000 -1.4111458 13 I -1.4460545 0.0000000 0.5764720 0.0000000 -2.9219421 0.0000000 0.4105239 0.0000000 -0.8998966 14 I -1.2683893 0.0000000 -0.7573286 0.0000000 -0.6935592 0.0000000 -0.6821764 0.0000000 -2.0388190 15 I -1.5530767 0.0000000 0.2137362 0.0000000 -2.4477039 0.0000000 0.2177667 0.0000000 -1.4111458 16 I -1.2683893 0.0000000 0.7573286 0.0000000 -0.6935592 0.0000000 0.6821764 0.0000000 -2.0388190 17 I -1.5530767 0.0000000 0.2137362 0.0000000 -2.4477039 0.0000000 0.2177667 0.0000000 -1.4111458 18 I -1.4460545 0.0000000 -0.5764720 0.0000000 -2.9219421 0.0000000 -0.4105239 0.0000000 -0.8998966 19 I -1.2683893 0.0000000 0.7573286 0.0000000 -0.6935592 0.0000000 0.6821764 0.0000000 -2.0388190 20 I -1.2683893 0.0000000 -0.7573286 0.0000000 -0.6935592 0.0000000 -0.6821764 0.0000000 -2.0388190 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 11 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.46, Number of G-points: 271, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.632 ( 0.000 0.000 0.000) 0.000 0.684 ( 0.000 0.000 0.000) 0.000 0.712 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.068 ( 0.000 0.000 0.000) 0.000 1.098 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.483 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 4.772 ( 0.000 0.000 0.000) 0.000 5.021 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 12.595 0.000 0.000) 12.595 0.326 ( 15.751 0.000 0.000) 15.751 0.410 ( 19.311 0.000 0.000) 19.311 0.650 ( -0.437 0.000 0.000) 0.437 0.656 ( -3.786 0.000 0.000) 3.786 0.730 ( 3.976 0.000 0.000) 3.976 0.899 ( 2.105 0.000 0.000) 2.105 0.928 ( -0.471 0.000 0.000) 0.471 0.937 ( -7.913 0.000 0.000) 7.913 1.040 ( -5.577 0.000 0.000) 5.577 1.118 ( 4.566 0.000 0.000) 4.566 1.148 ( -2.362 0.000 0.000) 2.362 1.201 ( 4.237 0.000 0.000) 4.237 1.236 ( 0.145 0.000 0.000) 0.145 1.276 ( 3.158 0.000 0.000) 3.158 1.291 ( -1.488 0.000 0.000) 1.488 1.313 ( -4.491 0.000 0.000) 4.491 1.325 ( 0.676 0.000 0.000) 0.676 1.431 ( -3.890 0.000 0.000) 3.890 1.502 ( -3.605 0.000 0.000) 3.605 1.503 ( 6.031 0.000 0.000) 6.031 1.651 ( -0.496 0.000 0.000) 0.496 1.670 ( 0.048 0.000 0.000) 0.048 1.769 ( -3.791 0.000 0.000) 3.791 1.781 ( 5.237 0.000 0.000) 5.237 1.791 ( -4.312 0.000 0.000) 4.312 1.836 ( -5.377 0.000 0.000) 5.377 1.843 ( 1.921 0.000 0.000) 1.921 1.856 ( 3.590 0.000 0.000) 3.590 1.897 ( 1.039 0.000 0.000) 1.039 1.915 ( 2.697 0.000 0.000) 2.697 2.014 ( 4.531 0.000 0.000) 4.531 2.062 ( -0.795 0.000 0.000) 0.795 2.079 ( -2.154 0.000 0.000) 2.154 2.087 ( -1.750 0.000 0.000) 1.750 2.104 ( 0.163 0.000 0.000) 0.163 2.126 ( -1.237 0.000 0.000) 1.237 2.212 ( -1.753 0.000 0.000) 1.753 2.257 ( 2.806 0.000 0.000) 2.806 2.385 ( -0.645 0.000 0.000) 0.645 2.425 ( -0.829 0.000 0.000) 0.829 2.435 ( -1.186 0.000 0.000) 1.186 2.499 ( -1.176 0.000 0.000) 1.176 2.499 ( -0.943 0.000 0.000) 0.943 2.556 ( 2.136 0.000 0.000) 2.136 2.562 ( 0.289 0.000 0.000) 0.289 2.563 ( 0.437 0.000 0.000) 0.437 2.639 ( 1.864 0.000 0.000) 1.864 2.814 ( 0.388 0.000 0.000) 0.388 2.827 ( -0.630 0.000 0.000) 0.630 2.865 ( 1.638 0.000 0.000) 1.638 2.878 ( -0.118 0.000 0.000) 0.118 3.879 ( -3.099 0.000 0.000) 3.099 3.909 ( -9.863 0.000 0.000) 9.863 4.051 ( 2.637 0.000 0.000) 2.637 4.440 ( -9.039 0.000 0.000) 9.039 4.638 ( 8.795 0.000 0.000) 8.795 4.685 ( 1.314 0.000 0.000) 1.314 4.774 ( 0.871 0.000 0.000) 0.871 5.014 ( -1.194 0.000 0.000) 1.194 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 8.814 0.000 0.000) 8.814 0.561 ( -2.187 0.000 0.000) 2.187 0.607 ( 12.489 0.000 0.000) 12.489 0.612 ( -0.098 0.000 0.000) 0.098 0.713 ( -2.292 0.000 0.000) 2.292 0.778 ( -2.328 0.000 0.000) 2.328 0.832 ( 7.963 0.000 0.000) 7.963 0.926 ( -3.138 0.000 0.000) 3.138 0.928 ( -0.054 0.000 0.000) 0.054 1.009 ( 6.421 0.000 0.000) 6.421 1.069 ( -11.442 0.000 0.000) 11.442 1.120 ( -4.003 0.000 0.000) 4.003 1.128 ( 1.475 0.000 0.000) 1.475 1.207 ( -5.581 0.000 0.000) 5.581 1.288 ( 3.787 0.000 0.000) 3.787 1.348 ( 3.924 0.000 0.000) 3.924 1.356 ( -3.418 0.000 0.000) 3.418 1.371 ( 9.334 0.000 0.000) 9.334 1.426 ( -3.983 0.000 0.000) 3.983 1.483 ( 8.567 0.000 0.000) 8.567 1.596 ( -11.012 0.000 0.000) 11.012 1.601 ( 2.012 0.000 0.000) 2.012 1.654 ( 0.522 0.000 0.000) 0.522 1.665 ( -0.526 0.000 0.000) 0.526 1.693 ( -3.616 0.000 0.000) 3.616 1.741 ( -4.583 0.000 0.000) 4.583 1.877 ( 3.950 0.000 0.000) 3.950 1.911 ( 4.856 0.000 0.000) 4.856 1.914 ( 0.109 0.000 0.000) 0.109 1.936 ( 4.261 0.000 0.000) 4.261 1.978 ( 3.366 0.000 0.000) 3.366 2.009 ( -4.295 0.000 0.000) 4.295 2.018 ( -3.873 0.000 0.000) 3.873 2.041 ( -2.905 0.000 0.000) 2.905 2.085 ( 1.106 0.000 0.000) 1.106 2.100 ( -1.023 0.000 0.000) 1.023 2.138 ( 2.670 0.000 0.000) 2.670 2.178 ( -1.733 0.000 0.000) 1.733 2.312 ( 3.352 0.000 0.000) 3.352 2.382 ( -3.227 0.000 0.000) 3.227 2.395 ( 1.263 0.000 0.000) 1.263 2.417 ( -0.880 0.000 0.000) 0.880 2.473 ( -0.952 0.000 0.000) 0.952 2.475 ( -1.057 0.000 0.000) 1.057 2.571 ( 0.437 0.000 0.000) 0.437 2.573 ( 0.309 0.000 0.000) 0.309 2.605 ( 2.548 0.000 0.000) 2.548 2.646 ( -1.266 0.000 0.000) 1.266 2.813 ( -0.329 0.000 0.000) 0.329 2.814 ( -0.518 0.000 0.000) 0.518 2.887 ( 0.727 0.000 0.000) 0.727 2.890 ( 0.630 0.000 0.000) 0.630 3.771 ( -2.535 0.000 0.000) 2.535 3.800 ( -4.081 0.000 0.000) 4.081 4.136 ( 5.441 0.000 0.000) 5.441 4.265 ( -7.860 0.000 0.000) 7.860 4.706 ( 0.854 0.000 0.000) 0.854 4.716 ( 0.183 0.000 0.000) 0.183 4.859 ( 6.395 0.000 0.000) 6.395 4.963 ( -3.994 0.000 0.000) 3.994 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 0.000 13.799 0.000) 13.799 0.373 ( 0.000 17.785 0.000) 17.785 0.482 ( 0.000 23.132 0.000) 23.132 0.760 ( 0.000 11.211 0.000) 11.211 0.763 ( 0.000 6.544 0.000) 6.544 0.770 ( 0.000 5.368 0.000) 5.368 0.803 ( 0.000 -2.783 0.000) 2.783 1.030 ( 0.000 3.662 0.000) 3.662 1.076 ( 0.000 7.028 0.000) 7.028 1.113 ( 0.000 0.286 0.000) 0.286 1.124 ( 0.000 3.858 0.000) 3.858 1.132 ( 0.000 3.336 0.000) 3.336 1.196 ( 0.000 6.034 0.000) 6.034 1.238 ( 0.000 2.645 0.000) 2.645 1.313 ( 0.000 -4.969 0.000) 4.969 1.334 ( 0.000 8.321 0.000) 8.321 1.380 ( 0.000 4.272 0.000) 4.272 1.420 ( 0.000 3.310 0.000) 3.310 1.430 ( 0.000 2.775 0.000) 2.775 1.499 ( 0.000 1.675 0.000) 1.675 1.548 ( 0.000 -0.620 0.000) 0.620 1.678 ( 0.000 -0.515 0.000) 0.515 1.747 ( 0.000 4.145 0.000) 4.145 1.778 ( 0.000 -3.515 0.000) 3.515 1.790 ( 0.000 3.133 0.000) 3.133 1.807 ( 0.000 -2.978 0.000) 2.978 1.853 ( 0.000 -0.397 0.000) 0.397 1.942 ( 0.000 0.301 0.000) 0.301 1.985 ( 0.000 5.238 0.000) 5.238 2.018 ( 0.000 2.343 0.000) 2.343 2.042 ( 0.000 5.051 0.000) 5.051 2.082 ( 0.000 9.796 0.000) 9.796 2.095 ( 0.000 2.844 0.000) 2.844 2.100 ( 0.000 1.544 0.000) 1.544 2.149 ( 0.000 13.020 0.000) 13.020 2.169 ( 0.000 8.451 0.000) 8.451 2.212 ( 0.000 -0.373 0.000) 0.373 2.226 ( 0.000 -0.760 0.000) 0.760 2.374 ( 0.000 -2.081 0.000) 2.081 2.409 ( 0.000 -2.111 0.000) 2.111 2.437 ( 0.000 -1.294 0.000) 1.294 2.485 ( 0.000 -1.245 0.000) 1.245 2.514 ( 0.000 -3.970 0.000) 3.970 2.521 ( 0.000 -1.733 0.000) 1.733 2.546 ( 0.000 2.753 0.000) 2.753 2.624 ( 0.000 1.990 0.000) 1.990 2.647 ( 0.000 20.921 0.000) 20.921 2.810 ( 0.000 0.828 0.000) 0.828 2.825 ( 0.000 -1.538 0.000) 1.538 2.825 ( 0.000 -0.220 0.000) 0.220 2.857 ( 0.000 -2.396 0.000) 2.396 3.801 ( 0.000 -5.776 0.000) 5.776 3.842 ( 0.000 -6.361 0.000) 6.361 3.942 ( 0.000 -4.711 0.000) 4.711 4.046 ( 0.000 -4.995 0.000) 4.995 4.386 ( 0.000 -4.533 0.000) 4.533 4.401 ( 0.000 -8.876 0.000) 8.876 4.479 ( 0.000 -3.292 0.000) 3.292 4.711 ( 0.000 -4.926 0.000) 4.926 4.901 ( 0.000 -10.508 0.000) 10.508 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 5.851 10.517 0.000) 12.035 0.374 ( 7.172 9.944 0.000) 12.261 0.681 ( 0.693 10.295 0.000) 10.319 0.732 ( 9.608 13.433 0.000) 16.515 0.744 ( -2.160 8.287 0.000) 8.564 0.796 ( 2.351 5.429 0.000) 5.916 0.844 ( 2.138 -1.898 0.000) 2.859 0.973 ( -0.838 4.539 0.000) 4.615 0.991 ( -6.845 3.250 0.000) 7.577 1.074 ( -8.302 1.021 0.000) 8.364 1.138 ( 3.831 4.532 0.000) 5.934 1.189 ( -2.389 2.031 0.000) 3.136 1.212 ( 0.645 0.413 0.000) 0.766 1.232 ( 2.376 4.905 0.000) 5.450 1.296 ( 1.587 -0.077 0.000) 1.589 1.349 ( 1.715 6.905 0.000) 7.114 1.368 ( 2.114 5.728 0.000) 6.105 1.414 ( -2.359 1.255 0.000) 2.672 1.435 ( -2.923 6.096 0.000) 6.760 1.517 ( 5.765 1.812 0.000) 6.043 1.557 ( -1.143 0.793 0.000) 1.391 1.721 ( 3.038 3.427 0.000) 4.580 1.744 ( -4.024 -3.211 0.000) 5.148 1.760 ( -0.869 1.418 0.000) 1.663 1.781 ( -0.943 -2.071 0.000) 2.276 1.817 ( 2.446 1.634 0.000) 2.942 1.830 ( 0.226 1.049 0.000) 1.073 1.891 ( -6.801 4.434 0.000) 8.119 1.946 ( -3.846 7.478 0.000) 8.410 1.986 ( 1.181 2.061 0.000) 2.376 2.038 ( 0.346 3.667 0.000) 3.683 2.079 ( -1.308 -0.799 0.000) 1.533 2.080 ( -1.909 -0.309 0.000) 1.934 2.122 ( 0.979 9.815 0.000) 9.864 2.154 ( 0.449 11.816 0.000) 11.824 2.209 ( -1.480 0.101 0.000) 1.483 2.219 ( 5.370 6.880 0.000) 8.728 2.263 ( 3.352 1.848 0.000) 3.828 2.361 ( -1.368 -1.551 0.000) 2.068 2.407 ( -0.274 -1.791 0.000) 1.812 2.423 ( -1.046 -0.904 0.000) 1.383 2.461 ( -1.155 -1.252 0.000) 1.703 2.502 ( -1.132 -0.967 0.000) 1.489 2.519 ( -0.350 -2.989 0.000) 3.009 2.573 ( -1.319 6.044 0.000) 6.186 2.597 ( 4.131 5.724 0.000) 7.059 2.728 ( 3.755 12.625 0.000) 13.171 2.795 ( -2.348 -0.498 0.000) 2.401 2.818 ( 0.197 2.028 0.000) 2.037 2.848 ( 1.108 -1.182 0.000) 1.620 2.854 ( -0.049 -2.252 0.000) 2.252 3.194 ( -33.193 32.946 0.000) 46.768 3.829 ( -2.934 -5.174 0.000) 5.948 3.853 ( -8.660 -5.642 0.000) 10.336 4.033 ( 2.348 -1.812 0.000) 2.965 4.354 ( -5.929 -7.764 0.000) 9.769 4.504 ( 6.537 -12.338 0.000) 13.963 4.539 ( 3.207 -9.565 0.000) 10.088 4.718 ( 1.138 -4.707 0.000) 4.843 4.895 ( -1.186 -10.037 0.000) 10.107 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 8.476 5.720 0.000) 10.225 0.548 ( 11.273 -0.204 0.000) 11.275 0.633 ( -1.066 6.969 0.000) 7.050 0.679 ( -2.260 6.709 0.000) 7.080 0.772 ( -7.762 2.878 0.000) 8.279 0.793 ( -8.581 -0.006 0.000) 8.581 0.917 ( 2.527 1.279 0.000) 2.832 0.944 ( 4.849 3.104 0.000) 5.758 0.986 ( 4.569 9.073 0.000) 10.158 1.066 ( 3.235 4.417 0.000) 5.475 1.110 ( -6.175 3.476 0.000) 7.086 1.131 ( -1.500 1.794 0.000) 2.338 1.173 ( 1.900 5.090 0.000) 5.433 1.291 ( 3.481 2.804 0.000) 4.470 1.294 ( -7.286 6.556 0.000) 9.801 1.349 ( -1.382 0.463 0.000) 1.458 1.412 ( 3.705 5.241 0.000) 6.418 1.456 ( 2.182 3.189 0.000) 3.864 1.473 ( 8.139 7.579 0.000) 11.121 1.525 ( 0.325 2.477 0.000) 2.498 1.603 ( -0.927 -0.315 0.000) 0.979 1.649 ( -8.371 4.782 0.000) 9.640 1.665 ( 0.196 -1.226 0.000) 1.241 1.746 ( -5.077 1.387 0.000) 5.263 1.782 ( 0.872 -1.614 0.000) 1.834 1.793 ( 0.684 7.507 0.000) 7.538 1.822 ( 0.927 -2.397 0.000) 2.571 1.864 ( -3.210 9.585 0.000) 10.108 1.931 ( 5.111 2.010 0.000) 5.492 2.013 ( -2.406 0.625 0.000) 2.486 2.041 ( 1.218 3.924 0.000) 4.108 2.045 ( 0.950 -0.611 0.000) 1.129 2.066 ( -0.420 -0.991 0.000) 1.076 2.096 ( -3.168 7.156 0.000) 7.826 2.170 ( 1.153 9.806 0.000) 9.873 2.189 ( -0.668 5.146 0.000) 5.189 2.296 ( 1.423 -1.113 0.000) 1.807 2.325 ( -1.941 -1.280 0.000) 2.325 2.350 ( 5.176 4.573 0.000) 6.906 2.398 ( -0.728 -1.206 0.000) 1.408 2.414 ( 0.531 -0.892 0.000) 1.038 2.440 ( -1.227 -1.472 0.000) 1.916 2.490 ( 0.525 5.210 0.000) 5.237 2.513 ( -0.662 0.464 0.000) 0.809 2.575 ( 1.479 5.919 0.000) 6.101 2.669 ( -5.735 18.472 0.000) 19.342 2.694 ( 1.279 8.234 0.000) 8.333 2.760 ( -1.186 14.121 0.000) 14.171 2.805 ( -0.526 0.099 0.000) 0.535 2.835 ( -4.109 7.457 0.000) 8.514 2.862 ( 0.572 -2.097 0.000) 2.174 2.868 ( -0.439 -0.442 0.000) 0.623 3.730 ( -2.332 -4.297 0.000) 4.889 3.756 ( -3.739 -4.549 0.000) 5.888 4.110 ( 4.949 -2.402 0.000) 5.501 4.223 ( -6.510 -3.973 0.000) 7.627 4.577 ( 1.010 -11.853 0.000) 11.896 4.579 ( 1.199 -13.238 0.000) 13.292 4.772 ( 4.039 -6.973 0.000) 8.059 4.849 ( -3.381 -9.437 0.000) 10.024 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.000 13.095 0.000) 13.095 0.702 ( 0.000 12.848 0.000) 12.848 0.813 ( 0.000 4.706 0.000) 4.706 0.906 ( 0.000 8.992 0.000) 8.992 0.912 ( 0.000 6.896 0.000) 6.896 0.952 ( 0.000 20.344 0.000) 20.344 1.002 ( 0.000 9.942 0.000) 9.942 1.139 ( 0.000 6.027 0.000) 6.027 1.170 ( 0.000 1.228 0.000) 1.228 1.171 ( 0.000 5.922 0.000) 5.922 1.211 ( 0.000 -4.104 0.000) 4.104 1.225 ( 0.000 5.034 0.000) 5.034 1.255 ( 0.000 -1.295 0.000) 1.295 1.260 ( 0.000 9.688 0.000) 9.688 1.286 ( 0.000 1.988 0.000) 1.988 1.456 ( 0.000 -2.037 0.000) 2.037 1.485 ( 0.000 4.369 0.000) 4.369 1.505 ( 0.000 2.938 0.000) 2.938 1.543 ( 0.000 11.191 0.000) 11.191 1.552 ( 0.000 4.973 0.000) 4.973 1.580 ( 0.000 4.565 0.000) 4.565 1.639 ( 0.000 -3.074 0.000) 3.074 1.690 ( 0.000 -4.364 0.000) 4.364 1.743 ( 0.000 -2.178 0.000) 2.178 1.819 ( 0.000 -1.870 0.000) 1.870 1.832 ( 0.000 -0.277 0.000) 0.277 1.852 ( 0.000 3.950 0.000) 3.950 1.929 ( 0.000 -0.626 0.000) 0.626 2.054 ( 0.000 1.620 0.000) 1.620 2.085 ( 0.000 4.826 0.000) 4.826 2.096 ( 0.000 0.394 0.000) 0.394 2.135 ( 0.000 2.826 0.000) 2.826 2.148 ( 0.000 4.717 0.000) 4.717 2.203 ( 0.000 -1.584 0.000) 1.584 2.218 ( 0.000 1.464 0.000) 1.464 2.258 ( 0.000 1.075 0.000) 1.075 2.273 ( 0.000 -1.011 0.000) 1.011 2.348 ( 0.000 3.050 0.000) 3.050 2.354 ( 0.000 -2.805 0.000) 2.805 2.367 ( 0.000 3.256 0.000) 3.256 2.405 ( 0.000 -0.106 0.000) 0.106 2.427 ( 0.000 -2.864 0.000) 2.864 2.440 ( 0.000 -3.531 0.000) 3.531 2.461 ( 0.000 -0.917 0.000) 0.917 2.641 ( 0.000 3.563 0.000) 3.563 2.692 ( 0.000 2.214 0.000) 2.214 2.776 ( 0.000 -3.102 0.000) 3.102 2.786 ( 0.000 -4.355 0.000) 4.355 2.880 ( 0.000 7.591 0.000) 7.591 2.936 ( 0.000 14.252 0.000) 14.252 3.079 ( 0.000 13.193 0.000) 13.193 3.620 ( 0.000 -11.997 0.000) 11.997 3.634 ( 0.000 -14.706 0.000) 14.706 3.753 ( 0.000 -14.854 0.000) 14.854 3.870 ( 0.000 -11.701 0.000) 11.701 4.173 ( 0.000 -11.803 0.000) 11.803 4.202 ( 0.000 -8.201 0.000) 8.201 4.480 ( 0.000 0.567 0.000) 0.567 4.632 ( 0.000 -1.672 0.000) 1.672 4.658 ( 0.000 -11.355 0.000) 11.355 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 3.746 12.193 0.000) 12.756 0.635 ( -3.493 14.765 0.000) 15.173 0.822 ( 1.613 4.802 0.000) 5.066 0.876 ( -2.000 6.330 0.000) 6.638 0.914 ( -0.942 5.537 0.000) 5.617 0.947 ( -2.712 10.337 0.000) 10.687 0.998 ( -10.622 -2.481 0.000) 10.908 1.054 ( -5.432 5.187 0.000) 7.511 1.100 ( 8.039 15.324 0.000) 17.305 1.165 ( 1.037 8.252 0.000) 8.317 1.227 ( -2.362 2.101 0.000) 3.161 1.258 ( 4.306 3.274 0.000) 5.410 1.273 ( 1.201 7.224 0.000) 7.324 1.295 ( -2.883 -0.673 0.000) 2.960 1.340 ( 3.382 5.315 0.000) 6.300 1.428 ( -0.899 -1.458 0.000) 1.713 1.451 ( 0.370 1.930 0.000) 1.965 1.537 ( 1.775 3.241 0.000) 3.695 1.539 ( 2.199 8.277 0.000) 8.564 1.593 ( 0.378 4.046 0.000) 4.064 1.593 ( 4.764 6.084 0.000) 7.727 1.681 ( -4.827 -2.921 0.000) 5.642 1.736 ( 4.240 -0.651 0.000) 4.289 1.742 ( 3.393 -0.469 0.000) 3.425 1.783 ( -0.932 -0.128 0.000) 0.941 1.837 ( 0.045 -0.298 0.000) 0.302 1.889 ( 2.791 3.196 0.000) 4.243 1.964 ( 2.463 -0.098 0.000) 2.465 1.988 ( -4.927 3.485 0.000) 6.035 2.066 ( -3.353 -1.031 0.000) 3.508 2.066 ( -4.097 1.823 0.000) 4.484 2.099 ( -3.107 4.411 0.000) 5.395 2.113 ( 0.658 4.714 0.000) 4.760 2.193 ( -0.749 -2.019 0.000) 2.154 2.238 ( 1.636 0.102 0.000) 1.639 2.293 ( 1.029 -0.636 0.000) 1.209 2.299 ( 2.533 0.141 0.000) 2.537 2.324 ( -2.502 3.407 0.000) 4.227 2.360 ( -2.216 1.209 0.000) 2.524 2.361 ( 0.056 -2.171 0.000) 2.172 2.385 ( 0.728 0.265 0.000) 0.775 2.433 ( 0.252 -4.472 0.000) 4.479 2.442 ( 0.888 -1.598 0.000) 1.828 2.456 ( -0.246 0.469 0.000) 0.529 2.692 ( 0.136 2.068 0.000) 2.073 2.692 ( 3.582 0.723 0.000) 3.655 2.772 ( -0.176 -2.427 0.000) 2.433 2.787 ( 0.077 -3.989 0.000) 3.989 2.901 ( 2.304 10.030 0.000) 10.291 2.906 ( -0.862 12.997 0.000) 13.026 3.145 ( 4.329 14.727 0.000) 15.350 3.485 ( -11.360 0.615 0.000) 11.377 3.629 ( -1.753 -14.925 0.000) 15.028 3.670 ( -6.061 -11.788 0.000) 13.255 3.925 ( 3.902 -11.875 0.000) 12.499 4.142 ( -2.913 -12.245 0.000) 12.586 4.222 ( 1.662 -10.182 0.000) 10.317 4.376 ( -6.100 -6.004 0.000) 8.559 4.626 ( -0.332 -3.126 0.000) 3.144 4.692 ( 0.587 -7.665 0.000) 7.687 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 3.708 7.801 0.000) 8.637 0.703 ( 3.820 9.069 0.000) 9.841 0.792 ( -6.968 1.147 0.000) 7.062 0.813 ( -1.257 9.448 0.000) 9.532 0.853 ( -2.738 8.844 0.000) 9.258 0.862 ( -3.497 6.062 0.000) 6.999 0.986 ( 2.907 2.084 0.000) 3.577 0.993 ( 4.014 5.603 0.000) 6.893 1.111 ( -5.236 2.894 0.000) 5.982 1.124 ( -6.811 1.388 0.000) 6.951 1.222 ( 1.251 6.555 0.000) 6.673 1.244 ( 0.367 7.529 0.000) 7.538 1.329 ( 4.763 7.162 0.000) 8.601 1.372 ( 2.915 1.912 0.000) 3.487 1.398 ( 3.056 7.940 0.000) 8.508 1.406 ( -0.514 2.354 0.000) 2.410 1.501 ( 3.603 1.048 0.000) 3.752 1.560 ( -1.155 2.432 0.000) 2.692 1.572 ( -2.224 5.178 0.000) 5.635 1.573 ( -3.478 -0.742 0.000) 3.557 1.624 ( 4.976 5.212 0.000) 7.206 1.709 ( 5.980 6.353 0.000) 8.724 1.712 ( -3.498 1.599 0.000) 3.846 1.789 ( 1.322 2.383 0.000) 2.725 1.804 ( -0.089 1.282 0.000) 1.285 1.825 ( -4.153 5.544 0.000) 6.927 1.908 ( 0.014 3.646 0.000) 3.646 1.961 ( 4.005 -2.852 0.000) 4.917 1.963 ( -3.847 1.263 0.000) 4.049 2.008 ( -0.646 -2.694 0.000) 2.771 2.013 ( -0.362 0.899 0.000) 0.969 2.047 ( -2.916 1.757 0.000) 3.404 2.146 ( 2.636 4.858 0.000) 5.528 2.186 ( -0.210 -0.318 0.000) 0.381 2.256 ( -0.338 -1.632 0.000) 1.666 2.259 ( -2.789 2.104 0.000) 3.494 2.301 ( -0.145 0.809 0.000) 0.822 2.305 ( -1.303 1.403 0.000) 1.914 2.346 ( 1.076 -2.088 0.000) 2.349 2.359 ( -0.252 -2.338 0.000) 2.351 2.416 ( 1.874 1.369 0.000) 2.320 2.446 ( -0.952 1.184 0.000) 1.519 2.450 ( 0.845 -4.058 0.000) 4.146 2.456 ( 0.306 -2.791 0.000) 2.807 2.703 ( 0.953 0.218 0.000) 0.978 2.721 ( -0.473 -1.837 0.000) 1.897 2.783 ( 0.783 -3.360 0.000) 3.450 2.789 ( 0.024 -3.954 0.000) 3.954 2.936 ( 3.609 13.073 0.000) 13.562 2.966 ( 2.657 13.347 0.000) 13.609 3.193 ( 0.311 18.252 0.000) 18.255 3.255 ( -9.074 16.094 0.000) 18.476 3.577 ( -2.214 -10.358 0.000) 10.592 3.585 ( -2.127 -12.545 0.000) 12.724 4.002 ( 3.818 -12.497 0.000) 13.068 4.075 ( -3.622 -13.433 0.000) 13.912 4.256 ( 1.727 -11.591 0.000) 11.719 4.295 ( -2.581 -10.488 0.000) 10.800 4.632 ( 1.122 -5.618 0.000) 5.728 4.668 ( -2.207 -6.506 0.000) 6.870 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 12.191 0.000) 12.191 0.872 ( 0.000 6.657 0.000) 6.657 1.011 ( 0.000 11.116 0.000) 11.116 1.019 ( 0.000 3.485 0.000) 3.485 1.043 ( 0.000 2.917 0.000) 2.917 1.086 ( 0.000 -6.234 0.000) 6.234 1.149 ( 0.000 5.084 0.000) 5.084 1.170 ( 0.000 -1.503 0.000) 1.503 1.176 ( 0.000 -5.213 0.000) 5.213 1.290 ( 0.000 1.752 0.000) 1.752 1.298 ( 0.000 3.369 0.000) 3.369 1.306 ( 0.000 4.170 0.000) 4.170 1.337 ( 0.000 3.273 0.000) 3.273 1.343 ( 0.000 12.134 0.000) 12.134 1.394 ( 0.000 0.087 0.000) 0.087 1.416 ( 0.000 2.179 0.000) 2.179 1.509 ( 0.000 3.589 0.000) 3.589 1.547 ( 0.000 -4.925 0.000) 4.925 1.551 ( 0.000 5.020 0.000) 5.020 1.636 ( 0.000 1.710 0.000) 1.710 1.643 ( 0.000 -1.860 0.000) 1.860 1.697 ( 0.000 4.317 0.000) 4.317 1.749 ( 0.000 -4.245 0.000) 4.245 1.766 ( 0.000 9.782 0.000) 9.782 1.770 ( 0.000 5.033 0.000) 5.033 1.799 ( 0.000 -0.364 0.000) 0.364 1.923 ( 0.000 3.196 0.000) 3.196 1.931 ( 0.000 0.530 0.000) 0.530 2.096 ( 0.000 -1.470 0.000) 1.470 2.097 ( 0.000 2.857 0.000) 2.857 2.150 ( 0.000 -3.457 0.000) 3.457 2.174 ( 0.000 3.094 0.000) 3.094 2.181 ( 0.000 -4.332 0.000) 4.332 2.217 ( 0.000 1.255 0.000) 1.255 2.220 ( 0.000 4.964 0.000) 4.964 2.260 ( 0.000 1.532 0.000) 1.532 2.278 ( 0.000 1.707 0.000) 1.707 2.304 ( 0.000 -4.481 0.000) 4.481 2.318 ( 0.000 -0.222 0.000) 0.222 2.340 ( 0.000 -0.568 0.000) 0.568 2.424 ( 0.000 0.089 0.000) 0.089 2.428 ( 0.000 1.449 0.000) 1.449 2.448 ( 0.000 -0.389 0.000) 0.389 2.471 ( 0.000 2.673 0.000) 2.673 2.682 ( 0.000 1.692 0.000) 1.692 2.689 ( 0.000 -4.640 0.000) 4.640 2.707 ( 0.000 -3.137 0.000) 3.137 2.712 ( 0.000 0.717 0.000) 0.717 3.071 ( 0.000 4.146 0.000) 4.146 3.077 ( 0.000 -12.842 0.000) 12.842 3.223 ( 0.000 -24.053 0.000) 24.053 3.250 ( 0.000 6.034 0.000) 6.034 3.337 ( 0.000 -10.575 0.000) 10.575 3.364 ( 0.000 -14.696 0.000) 14.696 3.665 ( 0.000 -5.724 0.000) 5.724 3.980 ( 0.000 -6.857 0.000) 6.857 4.108 ( 0.000 -0.887 0.000) 0.887 4.470 ( 0.000 -1.533 0.000) 1.533 4.479 ( 0.000 -5.824 0.000) 5.824 4.625 ( 0.000 -0.227 0.000) 0.227 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 2.158 11.411 0.000) 11.613 0.904 ( 2.525 6.555 0.000) 7.024 0.923 ( -6.144 8.932 0.000) 10.841 0.931 ( -8.638 -3.766 0.000) 9.424 1.011 ( -0.736 3.635 0.000) 3.709 1.029 ( -1.047 6.456 0.000) 6.540 1.112 ( -4.611 1.212 0.000) 4.767 1.136 ( -1.554 6.157 0.000) 6.350 1.246 ( -4.150 1.242 0.000) 4.332 1.267 ( -0.158 -0.592 0.000) 0.613 1.305 ( 0.787 2.849 0.000) 2.955 1.335 ( 3.561 -4.481 0.000) 5.723 1.362 ( -0.251 4.719 0.000) 4.726 1.364 ( 0.192 1.810 0.000) 1.820 1.394 ( 3.740 -0.343 0.000) 3.756 1.419 ( 1.827 9.483 0.000) 9.657 1.539 ( 2.776 9.529 0.000) 9.925 1.548 ( 0.323 -2.609 0.000) 2.629 1.597 ( 1.756 -0.618 0.000) 1.861 1.620 ( -0.424 -0.794 0.000) 0.900 1.665 ( -1.172 0.683 0.000) 1.356 1.698 ( 4.414 -2.013 0.000) 4.851 1.766 ( 2.157 7.411 0.000) 7.719 1.770 ( 1.433 -1.373 0.000) 1.984 1.822 ( 1.543 0.834 0.000) 1.754 1.823 ( 3.929 7.267 0.000) 8.261 1.942 ( 1.573 2.855 0.000) 3.259 1.971 ( 2.670 0.183 0.000) 2.676 2.029 ( -5.168 -2.372 0.000) 5.686 2.057 ( -3.302 3.833 0.000) 5.059 2.092 ( -4.563 -4.528 0.000) 6.428 2.152 ( -3.788 5.007 0.000) 6.278 2.183 ( 0.423 1.604 0.000) 1.659 2.216 ( 1.130 4.070 0.000) 4.224 2.256 ( -0.318 1.372 0.000) 1.409 2.262 ( 2.234 -1.114 0.000) 2.496 2.286 ( 0.773 -0.318 0.000) 0.836 2.292 ( 0.024 -3.888 0.000) 3.888 2.338 ( -0.923 0.114 0.000) 0.930 2.348 ( 1.634 -1.631 0.000) 2.309 2.400 ( -0.500 0.892 0.000) 1.023 2.410 ( -2.782 2.069 0.000) 3.467 2.445 ( 0.288 0.060 0.000) 0.294 2.474 ( -0.363 0.786 0.000) 0.866 2.687 ( -0.084 -2.658 0.000) 2.659 2.687 ( 0.354 0.209 0.000) 0.411 2.712 ( 0.294 -2.660 0.000) 2.676 2.714 ( 0.101 -1.033 0.000) 1.038 3.075 ( 0.094 -8.687 0.000) 8.687 3.085 ( 1.050 -0.493 0.000) 1.160 3.218 ( -0.272 -22.212 0.000) 22.213 3.249 ( -0.291 -0.744 0.000) 0.799 3.383 ( 2.196 -13.945 0.000) 14.117 3.385 ( 4.624 -4.904 0.000) 6.740 3.661 ( -0.553 -5.337 0.000) 5.365 3.914 ( -7.351 -8.298 0.000) 11.086 4.150 ( 3.726 1.033 0.000) 3.866 4.299 ( -7.093 -1.473 0.000) 7.244 4.588 ( 2.429 -3.496 0.000) 4.257 4.594 ( -2.692 -0.799 0.000) 2.808 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -3.271 1.202 0.000) 3.484 0.812 ( -3.645 7.305 0.000) 8.164 0.915 ( 3.214 8.700 0.000) 9.275 0.952 ( 0.433 3.578 0.000) 3.604 0.999 ( -0.341 4.832 0.000) 4.844 1.024 ( -3.441 4.978 0.000) 6.051 1.049 ( 3.946 7.496 0.000) 8.471 1.111 ( -0.323 3.041 0.000) 3.058 1.159 ( -3.765 2.136 0.000) 4.329 1.171 ( -6.222 4.785 0.000) 7.849 1.339 ( 2.457 4.553 0.000) 5.173 1.364 ( 0.002 1.218 0.000) 1.218 1.386 ( 1.006 -2.916 0.000) 3.085 1.412 ( -1.776 4.601 0.000) 4.932 1.420 ( 4.146 2.519 0.000) 4.852 1.471 ( 3.201 -1.602 0.000) 3.580 1.506 ( -4.357 0.269 0.000) 4.365 1.526 ( -2.247 -3.233 0.000) 3.937 1.660 ( 4.634 7.632 0.000) 8.929 1.683 ( 1.929 1.379 0.000) 2.371 1.685 ( 4.118 1.162 0.000) 4.279 1.748 ( -1.467 1.250 0.000) 1.928 1.815 ( 3.962 -3.419 0.000) 5.233 1.827 ( 1.834 3.082 0.000) 3.587 1.846 ( 1.296 0.116 0.000) 1.301 1.899 ( 3.644 7.342 0.000) 8.196 1.931 ( -4.455 -2.986 0.000) 5.363 1.960 ( -0.528 4.036 0.000) 4.070 1.965 ( -2.216 -2.144 0.000) 3.083 1.985 ( -3.696 4.525 0.000) 5.843 2.052 ( 0.611 1.138 0.000) 1.292 2.076 ( -2.674 4.342 0.000) 5.099 2.194 ( 1.249 2.325 0.000) 2.639 2.221 ( -0.547 2.915 0.000) 2.966 2.276 ( -0.664 -3.094 0.000) 3.164 2.279 ( 1.358 2.383 0.000) 2.742 2.285 ( -0.434 -3.068 0.000) 3.098 2.294 ( -0.003 -1.178 0.000) 1.178 2.330 ( 0.508 1.643 0.000) 1.720 2.350 ( -1.631 2.939 0.000) 3.361 2.387 ( 1.115 -0.998 0.000) 1.496 2.402 ( 0.011 -0.726 0.000) 0.727 2.443 ( -0.079 -0.604 0.000) 0.609 2.456 ( -1.156 -0.350 0.000) 1.208 2.689 ( 0.203 -1.199 0.000) 1.216 2.691 ( 0.007 -0.741 0.000) 0.741 2.714 ( -0.039 -2.130 0.000) 2.130 2.714 ( -0.027 -2.422 0.000) 2.422 3.086 ( 0.856 -6.455 0.000) 6.511 3.097 ( -0.032 -6.333 0.000) 6.333 3.220 ( 0.503 -17.895 0.000) 17.902 3.236 ( -0.959 -11.079 0.000) 11.120 3.461 ( 5.554 -4.636 0.000) 7.234 3.489 ( 4.353 5.028 0.000) 6.650 3.640 ( -1.274 -8.953 0.000) 9.043 3.717 ( -10.202 -13.969 0.000) 17.298 4.216 ( 1.983 3.517 0.000) 4.037 4.231 ( -0.751 1.606 0.000) 1.772 4.554 ( -0.345 -2.318 0.000) 2.344 4.582 ( -2.089 -2.661 0.000) 3.383 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 0.000 -9.529 0.000) 9.529 0.945 ( 0.000 -9.966 0.000) 9.966 0.984 ( 0.000 -0.980 0.000) 0.980 1.034 ( 0.000 -8.072 0.000) 8.072 1.060 ( 0.000 7.032 0.000) 7.032 1.062 ( 0.000 0.940 0.000) 0.940 1.089 ( 0.000 -0.678 0.000) 0.678 1.199 ( 0.000 -0.085 0.000) 0.085 1.228 ( 0.000 8.583 0.000) 8.583 1.249 ( 0.000 -2.684 0.000) 2.684 1.314 ( 0.000 -0.825 0.000) 0.825 1.333 ( 0.000 -0.605 0.000) 0.605 1.385 ( 0.000 7.207 0.000) 7.207 1.404 ( 0.000 0.419 0.000) 0.419 1.479 ( 0.000 -0.821 0.000) 0.821 1.484 ( 0.000 2.261 0.000) 2.261 1.491 ( 0.000 2.747 0.000) 2.747 1.606 ( 0.000 -0.768 0.000) 0.768 1.621 ( 0.000 -1.878 0.000) 1.878 1.688 ( 0.000 -0.133 0.000) 0.133 1.695 ( 0.000 6.735 0.000) 6.735 1.730 ( 0.000 11.056 0.000) 11.056 1.771 ( 0.000 4.316 0.000) 4.316 1.846 ( 0.000 2.861 0.000) 2.861 1.875 ( 0.000 3.382 0.000) 3.382 1.894 ( 0.000 0.398 0.000) 0.398 1.921 ( 0.000 -2.178 0.000) 2.178 1.981 ( 0.000 1.712 0.000) 1.712 2.056 ( 0.000 1.839 0.000) 1.839 2.074 ( 0.000 -2.856 0.000) 2.856 2.137 ( 0.000 -1.390 0.000) 1.390 2.167 ( 0.000 -3.050 0.000) 3.050 2.174 ( 0.000 4.240 0.000) 4.240 2.212 ( 0.000 -1.296 0.000) 1.296 2.226 ( 0.000 -2.772 0.000) 2.772 2.295 ( 0.000 2.061 0.000) 2.061 2.310 ( 0.000 2.646 0.000) 2.646 2.327 ( 0.000 2.460 0.000) 2.460 2.331 ( 0.000 1.223 0.000) 1.223 2.373 ( 0.000 1.793 0.000) 1.793 2.420 ( 0.000 0.099 0.000) 0.099 2.432 ( 0.000 -1.731 0.000) 1.731 2.443 ( 0.000 -0.040 0.000) 0.040 2.501 ( 0.000 0.217 0.000) 0.217 2.614 ( 0.000 -3.214 0.000) 3.214 2.656 ( 0.000 -4.950 0.000) 4.950 2.722 ( 0.000 1.209 0.000) 1.209 2.730 ( 0.000 -14.322 0.000) 14.322 2.732 ( 0.000 1.034 0.000) 1.034 2.735 ( 0.000 -17.694 0.000) 17.694 2.834 ( 0.000 -16.475 0.000) 16.475 2.870 ( 0.000 -19.897 0.000) 19.897 3.414 ( 0.000 9.342 0.000) 9.342 3.481 ( 0.000 5.098 0.000) 5.098 3.600 ( 0.000 -1.989 0.000) 1.989 3.864 ( 0.000 -5.055 0.000) 5.055 4.163 ( 0.000 5.821 0.000) 5.821 4.401 ( 0.000 -2.280 0.000) 2.280 4.424 ( 0.000 -2.596 0.000) 2.596 4.587 ( 0.000 -3.706 0.000) 3.706 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -5.429 -6.798 0.000) 8.700 0.858 ( -4.148 -8.287 0.000) 9.267 1.046 ( -0.822 3.842 0.000) 3.929 1.057 ( -1.287 -6.026 0.000) 6.162 1.065 ( 0.271 2.719 0.000) 2.732 1.115 ( 6.218 4.759 0.000) 7.830 1.150 ( 4.997 -12.063 0.000) 13.057 1.164 ( -4.764 8.095 0.000) 9.393 1.180 ( -0.151 1.820 0.000) 1.827 1.262 ( 1.394 -0.277 0.000) 1.421 1.325 ( -4.581 5.086 0.000) 6.845 1.334 ( 2.705 0.894 0.000) 2.849 1.358 ( 0.886 0.253 0.000) 0.921 1.371 ( -1.390 1.282 0.000) 1.891 1.463 ( -1.152 1.275 0.000) 1.718 1.532 ( 2.379 2.092 0.000) 3.168 1.540 ( 3.569 0.688 0.000) 3.635 1.584 ( -2.117 -0.294 0.000) 2.138 1.635 ( -0.080 -2.173 0.000) 2.174 1.655 ( -3.492 5.561 0.000) 6.567 1.668 ( 0.664 -0.065 0.000) 0.667 1.769 ( -0.486 2.544 0.000) 2.590 1.774 ( 3.410 9.032 0.000) 9.654 1.855 ( -1.362 -0.444 0.000) 1.432 1.858 ( 1.096 1.466 0.000) 1.830 1.916 ( -1.347 -4.482 0.000) 4.680 1.923 ( 1.250 1.019 0.000) 1.613 1.997 ( 1.108 1.377 0.000) 1.767 2.030 ( -0.589 3.403 0.000) 3.454 2.067 ( 1.007 3.178 0.000) 3.334 2.140 ( -1.547 2.635 0.000) 3.055 2.186 ( 2.905 -2.044 0.000) 3.552 2.198 ( 0.893 -0.597 0.000) 1.074 2.221 ( -0.149 -1.767 0.000) 1.773 2.236 ( 1.766 -1.506 0.000) 2.321 2.254 ( -3.206 3.369 0.000) 4.651 2.299 ( -1.016 2.077 0.000) 2.312 2.338 ( 0.660 0.425 0.000) 0.785 2.339 ( 0.428 2.618 0.000) 2.653 2.371 ( -0.360 0.823 0.000) 0.898 2.407 ( -0.641 -0.067 0.000) 0.644 2.426 ( -0.656 -1.109 0.000) 1.288 2.438 ( -0.490 0.568 0.000) 0.750 2.485 ( -1.501 0.252 0.000) 1.522 2.634 ( 1.665 -1.834 0.000) 2.477 2.668 ( 0.987 -4.500 0.000) 4.607 2.708 ( -0.846 -1.304 0.000) 1.555 2.726 ( -0.337 -1.603 0.000) 1.638 2.738 ( 0.540 -13.394 0.000) 13.405 2.744 ( 0.575 -14.524 0.000) 14.535 2.834 ( 0.016 -16.932 0.000) 16.932 2.868 ( -0.318 -20.430 0.000) 20.433 3.436 ( -2.536 4.851 0.000) 5.473 3.460 ( 4.195 6.639 0.000) 7.853 3.619 ( 0.744 -1.574 0.000) 1.741 3.789 ( -7.606 -4.786 0.000) 8.987 4.223 ( 5.210 5.362 0.000) 7.476 4.304 ( -3.082 1.586 0.000) 3.466 4.516 ( 3.126 -3.679 0.000) 4.828 4.560 ( -2.590 -2.954 0.000) 3.929 ======================= Grid point 22 (15/36) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -0.584 -5.805 0.000) 5.835 0.790 ( -2.852 -8.123 0.000) 8.610 1.026 ( -0.689 -0.820 0.000) 1.071 1.037 ( 0.293 2.427 0.000) 2.445 1.044 ( -2.006 -0.465 0.000) 2.059 1.071 ( -3.332 5.059 0.000) 6.057 1.170 ( 2.058 4.225 0.000) 4.700 1.230 ( -1.626 7.102 0.000) 7.286 1.248 ( 2.213 5.255 0.000) 5.702 1.251 ( 2.680 -1.507 0.000) 3.075 1.301 ( 1.324 -0.972 0.000) 1.642 1.314 ( -2.239 -3.285 0.000) 3.976 1.409 ( 2.256 -1.393 0.000) 2.652 1.416 ( 5.068 1.703 0.000) 5.346 1.438 ( -0.919 -1.211 0.000) 1.521 1.518 ( -4.703 0.454 0.000) 4.725 1.538 ( -1.094 5.841 0.000) 5.943 1.555 ( -2.479 5.279 0.000) 5.832 1.629 ( 1.884 -2.689 0.000) 3.283 1.638 ( 1.227 -4.203 0.000) 4.378 1.736 ( 4.098 -2.804 0.000) 4.966 1.758 ( 0.529 1.558 0.000) 1.646 1.785 ( -2.807 -0.081 0.000) 2.808 1.839 ( -4.905 -3.568 0.000) 6.065 1.862 ( 2.304 2.986 0.000) 3.772 1.879 ( 0.592 0.868 0.000) 1.051 1.960 ( 2.081 -0.062 0.000) 2.081 1.999 ( -1.272 -0.217 0.000) 1.290 2.063 ( 2.775 7.086 0.000) 7.610 2.108 ( 2.834 4.027 0.000) 4.924 2.108 ( -1.728 6.082 0.000) 6.322 2.174 ( -3.610 4.614 0.000) 5.858 2.211 ( -0.246 -1.983 0.000) 1.998 2.214 ( -0.083 -2.624 0.000) 2.625 2.236 ( 1.772 1.006 0.000) 2.037 2.275 ( -1.715 1.710 0.000) 2.422 2.276 ( 2.294 -1.243 0.000) 2.609 2.319 ( -1.968 0.569 0.000) 2.049 2.356 ( 1.141 -0.341 0.000) 1.191 2.375 ( -0.154 0.203 0.000) 0.255 2.404 ( 0.954 -1.302 0.000) 1.614 2.420 ( 0.244 2.188 0.000) 2.202 2.427 ( -0.629 0.805 0.000) 1.021 2.446 ( -2.276 1.104 0.000) 2.530 2.663 ( 1.059 -0.292 0.000) 1.098 2.677 ( -0.399 -2.487 0.000) 2.518 2.706 ( 0.745 0.707 0.000) 1.027 2.719 ( -0.471 1.029 0.000) 1.132 2.751 ( 0.673 -17.868 0.000) 17.881 2.754 ( 0.384 -16.384 0.000) 16.388 2.837 ( 0.454 -18.777 0.000) 18.782 2.854 ( -1.046 -20.717 0.000) 20.743 3.444 ( 4.143 2.872 0.000) 5.041 3.545 ( 2.722 1.248 0.000) 2.994 3.603 ( -8.761 -1.067 0.000) 8.826 3.611 ( -1.630 -0.791 0.000) 1.812 4.300 ( 1.859 4.261 0.000) 4.649 4.313 ( 2.308 4.874 0.000) 5.393 4.512 ( -0.989 -2.116 0.000) 2.336 4.531 ( -1.286 -2.717 0.000) 3.006 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.000 -4.273 0.000) 4.273 0.766 ( 0.000 -4.802 0.000) 4.802 0.810 ( 0.000 -8.449 0.000) 8.449 0.816 ( 0.000 -9.493 0.000) 9.493 1.073 ( 0.000 0.470 0.000) 0.470 1.092 ( 0.000 -1.355 0.000) 1.355 1.203 ( 0.000 6.596 0.000) 6.596 1.234 ( 0.000 1.059 0.000) 1.059 1.274 ( 0.000 -1.500 0.000) 1.500 1.303 ( 0.000 -2.798 0.000) 2.798 1.309 ( 0.000 6.676 0.000) 6.676 1.360 ( 0.000 4.441 0.000) 4.441 1.445 ( 0.000 -5.370 0.000) 5.370 1.445 ( 0.000 -3.708 0.000) 3.708 1.475 ( 0.000 5.611 0.000) 5.611 1.512 ( 0.000 3.092 0.000) 3.092 1.539 ( 0.000 3.912 0.000) 3.912 1.576 ( 0.000 -2.810 0.000) 2.810 1.612 ( 0.000 1.613 0.000) 1.613 1.735 ( 0.000 -5.772 0.000) 5.772 1.758 ( 0.000 4.926 0.000) 4.926 1.828 ( 0.000 -0.751 0.000) 0.751 1.853 ( 0.000 1.813 0.000) 1.813 1.857 ( 0.000 1.506 0.000) 1.506 1.901 ( 0.000 -0.785 0.000) 0.785 1.902 ( 0.000 0.491 0.000) 0.491 1.914 ( 0.000 4.643 0.000) 4.643 1.985 ( 0.000 -1.400 0.000) 1.400 2.067 ( 0.000 1.888 0.000) 1.888 2.105 ( 0.000 -0.810 0.000) 0.810 2.112 ( 0.000 -0.645 0.000) 0.645 2.123 ( 0.000 1.124 0.000) 1.124 2.167 ( 0.000 -2.921 0.000) 2.921 2.190 ( 0.000 -6.236 0.000) 6.236 2.214 ( 0.000 2.823 0.000) 2.823 2.294 ( 0.000 0.023 0.000) 0.023 2.312 ( 0.000 -0.675 0.000) 0.675 2.342 ( 0.000 -8.609 0.000) 8.609 2.362 ( 0.000 2.628 0.000) 2.628 2.377 ( 0.000 0.060 0.000) 0.060 2.393 ( 0.000 1.408 0.000) 1.408 2.401 ( 0.000 -0.232 0.000) 0.232 2.440 ( 0.000 -0.319 0.000) 0.319 2.461 ( 0.000 1.508 0.000) 1.508 2.473 ( 0.000 -3.311 0.000) 3.311 2.522 ( 0.000 -1.313 0.000) 1.313 2.545 ( 0.000 -8.319 0.000) 8.319 2.567 ( 0.000 -8.272 0.000) 8.272 2.683 ( 0.000 3.039 0.000) 3.039 2.705 ( 0.000 2.234 0.000) 2.234 2.735 ( 0.000 -1.252 0.000) 1.252 2.744 ( 0.000 -0.910 0.000) 0.910 3.537 ( 0.000 1.386 0.000) 1.386 3.565 ( 0.000 -1.493 0.000) 1.493 3.598 ( 0.000 8.307 0.000) 8.307 3.750 ( 0.000 -6.342 0.000) 6.342 4.315 ( 0.000 8.111 0.000) 8.111 4.372 ( 0.000 -0.590 0.000) 0.590 4.380 ( 0.000 -1.401 0.000) 1.401 4.475 ( 0.000 -6.975 0.000) 6.975 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.20 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -2.042 -0.357 0.000) 2.073 0.721 ( -2.868 -1.793 0.000) 3.382 0.833 ( 1.094 -11.185 0.000) 11.239 0.864 ( 2.621 -12.920 0.000) 13.183 1.071 ( 0.542 0.459 0.000) 0.710 1.080 ( -0.371 -0.399 0.000) 0.545 1.226 ( 1.806 4.728 0.000) 5.062 1.254 ( 2.199 2.265 0.000) 3.157 1.288 ( -2.412 0.687 0.000) 2.508 1.308 ( 2.922 -2.784 0.000) 4.035 1.329 ( 1.885 6.966 0.000) 7.216 1.348 ( -0.621 3.096 0.000) 3.157 1.419 ( -2.122 1.511 0.000) 2.605 1.461 ( 0.615 -4.528 0.000) 4.570 1.463 ( -2.558 2.770 0.000) 3.771 1.517 ( 0.054 1.119 0.000) 1.121 1.526 ( 1.458 2.147 0.000) 2.595 1.586 ( -2.397 -0.032 0.000) 2.397 1.587 ( 1.100 -2.794 0.000) 3.003 1.681 ( -4.452 -4.947 0.000) 6.655 1.747 ( -0.754 5.349 0.000) 5.402 1.823 ( -0.527 -0.707 0.000) 0.882 1.827 ( -2.011 1.794 0.000) 2.695 1.860 ( -0.114 -0.071 0.000) 0.135 1.888 ( -0.679 1.213 0.000) 1.390 1.894 ( -1.389 4.181 0.000) 4.406 1.924 ( 0.913 -1.030 0.000) 1.377 1.983 ( -0.589 -2.784 0.000) 2.845 2.087 ( 2.255 2.675 0.000) 3.499 2.128 ( 1.451 0.144 0.000) 1.458 2.137 ( 2.495 -2.108 0.000) 3.267 2.153 ( 2.894 2.575 0.000) 3.874 2.194 ( 2.058 -1.727 0.000) 2.687 2.209 ( 1.807 -5.531 0.000) 5.818 2.233 ( 1.735 2.907 0.000) 3.386 2.280 ( -1.388 0.712 0.000) 1.560 2.307 ( -0.390 -0.941 0.000) 1.018 2.347 ( -1.411 1.390 0.000) 1.981 2.357 ( -2.018 0.161 0.000) 2.024 2.358 ( 0.871 -4.008 0.000) 4.101 2.379 ( -0.488 -4.324 0.000) 4.351 2.386 ( -1.164 0.759 0.000) 1.390 2.440 ( -1.702 -2.090 0.000) 2.695 2.456 ( 1.125 -0.037 0.000) 1.126 2.480 ( 0.265 -0.219 0.000) 0.344 2.524 ( -0.005 -2.336 0.000) 2.336 2.543 ( -0.117 -7.291 0.000) 7.292 2.549 ( -1.542 -8.223 0.000) 8.366 2.687 ( 0.495 2.712 0.000) 2.756 2.716 ( 0.874 1.868 0.000) 2.063 2.735 ( 0.033 -1.065 0.000) 1.066 2.744 ( -0.169 -0.225 0.000) 0.281 3.513 ( -1.398 3.138 0.000) 3.435 3.574 ( 0.264 -2.720 0.000) 2.733 3.585 ( -1.091 5.503 0.000) 5.611 3.692 ( -5.321 -4.892 0.000) 7.228 4.347 ( 2.861 6.308 0.000) 6.927 4.356 ( 0.671 3.354 0.000) 3.421 4.435 ( 2.753 -4.085 0.000) 4.925 4.471 ( -0.397 -5.442 0.000) 5.457 ======================= Grid point 27 (18/36) ======================= q-point: ( 0.40 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -0.888 1.161 0.000) 1.461 0.686 ( -1.181 2.270 0.000) 2.559 0.852 ( 1.066 -12.429 0.000) 12.474 0.876 ( -1.021 -13.156 0.000) 13.196 1.099 ( 3.164 2.629 0.000) 4.114 1.139 ( 5.513 -1.717 0.000) 5.775 1.194 ( -5.719 4.590 0.000) 7.333 1.237 ( -2.621 -0.481 0.000) 2.665 1.298 ( 1.719 3.835 0.000) 4.202 1.331 ( -2.036 2.722 0.000) 3.399 1.369 ( 2.281 -2.830 0.000) 3.635 1.378 ( -0.378 -1.468 0.000) 1.516 1.380 ( 3.135 4.462 0.000) 5.453 1.426 ( -1.013 6.211 0.000) 6.293 1.465 ( 0.911 -0.220 0.000) 0.938 1.518 ( -3.102 1.752 0.000) 3.562 1.546 ( 0.655 -4.308 0.000) 4.358 1.554 ( 0.669 -1.304 0.000) 1.466 1.596 ( -0.471 -1.985 0.000) 2.040 1.604 ( -2.316 -3.084 0.000) 3.857 1.750 ( 1.338 4.158 0.000) 4.368 1.786 ( -2.038 2.612 0.000) 3.313 1.814 ( 0.088 0.557 0.000) 0.564 1.838 ( -1.925 0.461 0.000) 1.979 1.878 ( -0.177 1.782 0.000) 1.791 1.880 ( -0.178 0.578 0.000) 0.605 1.937 ( 0.740 -2.402 0.000) 2.514 1.960 ( -1.451 -3.489 0.000) 3.779 2.153 ( 3.993 2.203 0.000) 4.561 2.161 ( 1.572 0.987 0.000) 1.857 2.174 ( 0.680 -0.942 0.000) 1.162 2.218 ( 3.129 3.665 0.000) 4.819 2.225 ( -2.353 -1.995 0.000) 3.085 2.239 ( 2.611 -0.696 0.000) 2.702 2.254 ( -0.313 3.697 0.000) 3.710 2.271 ( 2.143 2.795 0.000) 3.522 2.290 ( -1.987 -1.326 0.000) 2.389 2.312 ( -1.899 -0.965 0.000) 2.130 2.322 ( -0.637 1.107 0.000) 1.277 2.336 ( -1.563 -0.089 0.000) 1.566 2.367 ( -0.002 -2.127 0.000) 2.127 2.394 ( -1.719 -6.447 0.000) 6.672 2.427 ( 2.697 -8.182 0.000) 8.615 2.471 ( 0.025 -2.641 0.000) 2.642 2.482 ( -0.021 1.556 0.000) 1.557 2.494 ( -2.406 -3.814 0.000) 4.510 2.540 ( 0.252 -5.623 0.000) 5.629 2.542 ( -0.030 -6.152 0.000) 6.152 2.704 ( 1.142 2.255 0.000) 2.527 2.724 ( -0.538 1.603 0.000) 1.691 2.737 ( 0.135 -0.371 0.000) 0.395 2.738 ( -0.076 0.512 0.000) 0.517 3.508 ( 1.362 3.236 0.000) 3.511 3.564 ( -1.931 0.813 0.000) 2.095 3.572 ( -0.244 -2.752 0.000) 2.762 3.583 ( -3.692 -1.052 0.000) 3.839 4.387 ( 1.865 4.055 0.000) 4.464 4.399 ( 1.448 3.450 0.000) 3.741 4.462 ( -0.175 -2.745 0.000) 2.750 4.466 ( 0.256 -3.538 0.000) 3.548 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( 0.000 0.000 12.409) 12.409 0.277 ( 0.000 0.000 13.536) 13.536 0.429 ( 0.000 0.000 18.131) 18.131 0.492 ( 0.000 0.000 -7.165) 7.165 0.530 ( 0.000 0.000 -11.503) 11.503 0.823 ( 0.000 0.000 -15.794) 15.794 0.831 ( 0.000 0.000 6.967) 6.967 0.961 ( 0.000 0.000 -5.840) 5.840 0.981 ( 0.000 0.000 6.621) 6.621 1.025 ( 0.000 0.000 1.502) 1.502 1.067 ( 0.000 0.000 -2.333) 2.333 1.081 ( 0.000 0.000 -2.769) 2.769 1.172 ( 0.000 0.000 0.203) 0.203 1.203 ( 0.000 0.000 -2.380) 2.380 1.245 ( 0.000 0.000 0.461) 0.461 1.259 ( 0.000 0.000 -2.036) 2.036 1.413 ( 0.000 0.000 4.186) 4.186 1.414 ( 0.000 0.000 1.710) 1.710 1.455 ( 0.000 0.000 -1.107) 1.107 1.500 ( 0.000 0.000 -4.024) 4.024 1.565 ( 0.000 0.000 7.793) 7.793 1.655 ( 0.000 0.000 0.946) 0.946 1.684 ( 0.000 0.000 -1.467) 1.467 1.705 ( 0.000 0.000 -5.571) 5.571 1.742 ( 0.000 0.000 3.381) 3.381 1.796 ( 0.000 0.000 -1.909) 1.909 1.816 ( 0.000 0.000 -0.794) 0.794 1.837 ( 0.000 0.000 -2.620) 2.620 1.886 ( 0.000 0.000 4.596) 4.596 1.886 ( 0.000 0.000 0.007) 0.007 1.887 ( 0.000 0.000 0.020) 0.020 1.975 ( 0.000 0.000 -3.665) 3.665 2.049 ( 0.000 0.000 2.613) 2.613 2.064 ( 0.000 0.000 1.363) 1.363 2.101 ( 0.000 0.000 0.131) 0.131 2.104 ( 0.000 0.000 -0.143) 0.143 2.167 ( 0.000 0.000 3.993) 3.993 2.221 ( 0.000 0.000 -1.395) 1.395 2.373 ( 0.000 0.000 -0.412) 0.412 2.399 ( 0.000 0.000 -2.529) 2.529 2.433 ( 0.000 0.000 1.672) 1.672 2.458 ( 0.000 0.000 -0.727) 0.727 2.507 ( 0.000 0.000 0.079) 0.079 2.509 ( 0.000 0.000 -0.086) 0.086 2.527 ( 0.000 0.000 2.869) 2.869 2.560 ( 0.000 0.000 0.034) 0.034 2.561 ( 0.000 0.000 -0.024) 0.024 2.585 ( 0.000 0.000 -2.390) 2.390 2.808 ( 0.000 0.000 -0.223) 0.223 2.819 ( 0.000 0.000 -0.998) 0.998 2.870 ( 0.000 0.000 1.348) 1.348 2.884 ( 0.000 0.000 -0.093) 0.093 3.883 ( 0.000 0.000 1.685) 1.685 3.906 ( 0.000 0.000 -0.480) 0.480 4.110 ( 0.000 0.000 1.906) 1.906 4.173 ( 0.000 0.000 -3.946) 3.946 4.612 ( 0.000 0.000 5.077) 5.077 4.718 ( 0.000 0.000 -4.785) 4.785 5.037 ( 0.000 0.000 1.193) 1.193 5.057 ( 0.000 0.000 -0.671) 0.671 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 5.919 0.000 7.653) 9.675 0.421 ( 11.474 0.000 8.190) 14.097 0.484 ( 1.340 0.000 -9.423) 9.518 0.603 ( 6.548 0.000 -9.239) 11.324 0.617 ( 12.886 0.000 12.866) 18.210 0.754 ( -6.575 0.000 4.879) 8.187 0.843 ( -5.017 0.000 -6.310) 8.061 0.914 ( 0.811 0.000 -6.205) 6.258 0.980 ( -0.900 0.000 4.648) 4.734 1.037 ( -4.530 0.000 -0.980) 4.635 1.062 ( 1.209 0.000 -4.091) 4.266 1.066 ( 4.612 0.000 -3.949) 6.071 1.152 ( -1.162 0.000 1.304) 1.747 1.212 ( 0.909 0.000 -3.932) 4.035 1.256 ( 0.572 0.000 2.245) 2.317 1.286 ( 2.074 0.000 -0.085) 2.076 1.381 ( -2.739 0.000 4.279) 5.080 1.441 ( 0.032 0.000 3.488) 3.488 1.463 ( -3.241 0.000 -3.552) 4.808 1.479 ( 0.745 0.000 0.355) 0.825 1.524 ( 0.911 0.000 5.838) 5.908 1.656 ( 0.238 0.000 0.990) 1.018 1.676 ( -2.998 0.000 -7.582) 8.153 1.676 ( -0.244 0.000 -0.442) 0.505 1.782 ( -3.312 0.000 0.321) 3.328 1.797 ( 4.304 0.000 1.671) 4.617 1.807 ( -1.597 0.000 -1.753) 2.372 1.835 ( 3.310 0.000 -1.788) 3.762 1.905 ( 1.824 0.000 0.513) 1.894 1.912 ( 2.475 0.000 -0.250) 2.488 1.930 ( -1.091 0.000 5.262) 5.374 2.007 ( 2.424 0.000 -1.880) 3.067 2.052 ( 1.136 0.000 0.946) 1.479 2.081 ( -2.030 0.000 0.195) 2.039 2.085 ( -1.829 0.000 -0.184) 1.839 2.092 ( 2.899 0.000 -2.113) 3.588 2.147 ( -1.881 0.000 3.563) 4.029 2.198 ( -2.044 0.000 -1.297) 2.420 2.323 ( -2.343 0.000 2.723) 3.592 2.372 ( -1.708 0.000 -2.120) 2.722 2.416 ( -0.925 0.000 0.326) 0.981 2.428 ( -1.262 0.000 -0.550) 1.377 2.499 ( -1.113 0.000 0.007) 1.113 2.499 ( -1.005 0.000 -0.011) 1.005 2.562 ( 0.323 0.000 0.040) 0.326 2.563 ( 0.397 0.000 -0.037) 0.399 2.574 ( 2.607 0.000 1.850) 3.196 2.617 ( 1.976 0.000 -2.029) 2.832 2.812 ( 0.575 0.000 0.915) 1.080 2.838 ( 0.721 0.000 -1.135) 1.345 2.873 ( 0.295 0.000 1.188) 1.224 2.884 ( -0.052 0.000 0.107) 0.119 3.868 ( -3.650 0.000 0.223) 3.657 3.894 ( -4.680 0.000 -1.940) 5.066 4.085 ( 2.607 0.000 5.438) 6.031 4.252 ( 2.739 0.000 -11.099) 11.432 4.612 ( 1.472 0.000 5.596) 5.787 4.718 ( -0.262 0.000 -4.071) 4.080 4.949 ( -5.103 0.000 6.615) 8.354 5.008 ( -2.494 0.000 -0.894) 2.650 ======================= Grid point 57 (21/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 8.667 0.000 0.588) 8.687 0.534 ( 4.093 0.000 -5.516) 6.869 0.598 ( -7.356 0.000 1.552) 7.517 0.648 ( 10.522 0.000 3.808) 11.190 0.672 ( -8.585 0.000 -4.774) 9.823 0.735 ( 4.659 0.000 -4.140) 6.232 0.871 ( 9.441 0.000 5.181) 10.769 0.904 ( -5.277 0.000 0.601) 5.311 0.934 ( -5.280 0.000 -1.417) 5.467 0.974 ( 0.053 0.000 -4.713) 4.713 1.077 ( 3.994 0.000 4.905) 6.326 1.164 ( 2.308 0.000 3.146) 3.902 1.200 ( 3.981 0.000 -1.836) 4.384 1.213 ( -1.654 0.000 -0.789) 1.833 1.221 ( -4.744 0.000 -1.231) 4.902 1.274 ( -0.158 0.000 -1.472) 1.480 1.349 ( 0.561 0.000 1.036) 1.178 1.394 ( -3.345 0.000 -2.687) 4.290 1.467 ( 1.337 0.000 3.619) 3.858 1.508 ( 5.678 0.000 0.177) 5.681 1.566 ( -5.429 0.000 -0.349) 5.441 1.596 ( -0.568 0.000 -1.675) 1.768 1.664 ( 0.465 0.000 0.796) 0.922 1.672 ( -0.309 0.000 0.182) 0.359 1.721 ( -0.991 0.000 2.869) 3.035 1.767 ( -3.147 0.000 0.085) 3.148 1.878 ( 3.186 0.000 0.286) 3.199 1.894 ( 1.738 0.000 -1.224) 2.126 1.931 ( 3.549 0.000 3.270) 4.825 1.954 ( 3.125 0.000 1.070) 3.303 1.971 ( 3.130 0.000 -0.637) 3.194 2.025 ( -3.398 0.000 0.584) 3.448 2.027 ( 0.842 0.000 -2.705) 2.833 2.033 ( -4.786 0.000 -0.256) 4.793 2.036 ( -3.008 0.000 -0.422) 3.038 2.070 ( -3.042 0.000 -2.051) 3.669 2.167 ( 2.770 0.000 2.331) 3.621 2.195 ( 0.400 0.000 0.226) 0.460 2.309 ( 1.015 0.000 0.355) 1.075 2.345 ( -1.559 0.000 -2.658) 3.082 2.401 ( -0.268 0.000 0.181) 0.324 2.408 ( -0.752 0.000 -0.586) 0.953 2.474 ( -0.975 0.000 0.032) 0.976 2.474 ( -1.028 0.000 -0.029) 1.028 2.572 ( 0.403 0.000 0.031) 0.404 2.572 ( 0.338 0.000 -0.035) 0.340 2.619 ( 1.839 0.000 1.117) 2.151 2.638 ( 0.058 0.000 -0.720) 0.722 2.816 ( -0.023 0.000 0.823) 0.823 2.827 ( -1.147 0.000 0.159) 1.158 2.887 ( 0.752 0.000 0.113) 0.760 2.890 ( 0.432 0.000 -0.085) 0.441 3.782 ( -2.673 0.000 0.923) 2.828 3.797 ( -3.671 0.000 -0.404) 3.693 4.165 ( 4.218 0.000 2.999) 5.175 4.237 ( -2.957 0.000 -3.145) 4.317 4.665 ( 2.685 0.000 -0.011) 2.685 4.702 ( -1.296 0.000 -2.439) 2.762 4.916 ( 0.997 0.000 3.286) 3.433 4.956 ( -2.606 0.000 -0.918) 2.763 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 0.000 8.167 6.840) 10.653 0.428 ( 0.000 12.075 3.195) 12.490 0.577 ( 0.000 5.670 -8.996) 10.633 0.618 ( 0.000 11.508 -7.136) 13.541 0.674 ( 0.000 16.490 13.016) 21.008 0.883 ( 0.000 5.861 -3.237) 6.696 0.898 ( 0.000 6.953 6.546) 9.549 1.027 ( 0.000 6.105 -4.788) 7.759 1.042 ( 0.000 4.489 -1.233) 4.655 1.063 ( 0.000 4.053 1.071) 4.192 1.078 ( 0.000 1.349 -1.768) 2.224 1.129 ( 0.000 2.729 -3.974) 4.820 1.193 ( 0.000 1.160 2.002) 2.314 1.234 ( 0.000 -0.058 -2.932) 2.933 1.263 ( 0.000 6.380 1.790) 6.626 1.307 ( 0.000 7.222 -2.641) 7.690 1.403 ( 0.000 -0.158 3.125) 3.129 1.429 ( 0.000 2.176 0.018) 2.176 1.488 ( 0.000 0.155 1.467) 1.476 1.530 ( 0.000 -0.829 -2.298) 2.443 1.559 ( 0.000 2.026 4.985) 5.381 1.629 ( 0.000 -1.865 -2.641) 3.233 1.742 ( 0.000 4.520 -0.173) 4.523 1.761 ( 0.000 2.834 -1.673) 3.291 1.806 ( 0.000 -0.411 -0.137) 0.433 1.816 ( 0.000 0.137 -1.758) 1.763 1.863 ( 0.000 -0.186 4.928) 4.931 1.949 ( 0.000 -1.756 -1.650) 2.410 1.957 ( 0.000 4.141 -0.638) 4.190 1.972 ( 0.000 4.795 -2.748) 5.526 2.054 ( 0.000 6.660 0.429) 6.674 2.061 ( 0.000 6.044 -0.544) 6.068 2.121 ( 0.000 7.923 2.448) 8.293 2.152 ( 0.000 10.754 -0.235) 10.757 2.159 ( 0.000 2.416 3.337) 4.120 2.192 ( 0.000 4.111 1.254) 4.298 2.201 ( 0.000 1.497 -0.798) 1.696 2.218 ( 0.000 -0.583 -1.349) 1.470 2.374 ( 0.000 -1.540 0.414) 1.595 2.394 ( 0.000 -1.924 -1.263) 2.301 2.442 ( 0.000 -2.734 0.782) 2.844 2.468 ( 0.000 -2.326 -1.473) 2.753 2.515 ( 0.000 -3.268 0.113) 3.270 2.520 ( 0.000 -2.761 -0.377) 2.787 2.565 ( 0.000 3.547 2.014) 4.079 2.606 ( 0.000 2.423 -1.735) 2.981 2.760 ( 0.000 24.304 10.295) 26.395 2.796 ( 0.000 0.129 -0.135) 0.187 2.816 ( 0.000 1.694 0.510) 1.769 2.849 ( 0.000 -0.548 0.905) 1.058 2.868 ( 0.000 -0.155 1.463) 1.471 3.256 ( 0.000 33.538 -36.808) 49.796 3.826 ( 0.000 -5.595 2.096) 5.975 3.864 ( 0.000 -4.272 -1.424) 4.503 4.060 ( 0.000 -5.045 1.577) 5.285 4.118 ( 0.000 -4.946 -4.540) 6.713 4.519 ( 0.000 -8.241 5.764) 10.057 4.643 ( 0.000 -6.402 -5.799) 8.638 4.831 ( 0.000 -14.452 8.953) 17.001 4.905 ( 0.000 -10.925 -0.527) 10.937 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.20 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 7.619 6.113 5.800) 11.360 0.429 ( 3.463 9.714 6.667) 12.280 0.598 ( -0.908 8.872 -7.358) 11.562 0.618 ( 4.736 2.899 -9.597) 11.088 0.798 ( 0.651 9.202 4.087) 10.090 0.833 ( 2.141 10.546 7.130) 12.909 0.881 ( -5.464 4.248 -2.865) 7.491 0.963 ( -1.691 3.460 -0.745) 3.923 1.006 ( 0.593 3.681 1.956) 4.210 1.068 ( 0.446 2.917 -1.552) 3.334 1.097 ( -2.283 4.428 -1.523) 5.209 1.148 ( 4.420 7.006 -5.736) 10.076 1.208 ( -3.579 3.120 1.813) 5.082 1.246 ( -0.770 2.461 0.163) 2.584 1.290 ( 3.867 2.057 -0.103) 4.382 1.297 ( 1.885 2.426 -1.678) 3.501 1.388 ( -0.258 0.951 4.039) 4.158 1.440 ( -1.751 2.490 0.214) 3.051 1.471 ( 2.179 2.104 0.043) 3.029 1.506 ( -1.208 0.841 -3.179) 3.503 1.582 ( 0.745 3.855 5.189) 6.507 1.676 ( 1.007 1.491 -3.543) 3.974 1.745 ( -1.545 -1.148 0.371) 1.960 1.766 ( -1.086 -0.253 -0.751) 1.344 1.783 ( -0.923 2.199 -0.220) 2.395 1.807 ( 2.503 3.341 -1.599) 4.471 1.840 ( -1.393 3.254 3.177) 4.756 1.898 ( -4.199 4.015 -0.952) 5.887 1.936 ( -1.754 4.035 0.314) 4.411 1.965 ( 0.923 -0.543 -1.763) 2.063 2.060 ( -0.508 4.072 1.278) 4.298 2.075 ( -0.161 2.394 -0.102) 2.402 2.116 ( -1.128 3.584 2.269) 4.389 2.141 ( -0.826 8.679 1.103) 8.788 2.153 ( 0.450 8.303 0.800) 8.353 2.198 ( -0.964 1.205 -1.509) 2.158 2.229 ( 3.482 3.685 0.664) 5.113 2.247 ( 3.162 2.494 -1.188) 4.199 2.367 ( -0.798 -0.935 0.793) 1.463 2.391 ( -0.314 -1.555 -1.321) 2.065 2.429 ( -0.948 -1.816 0.790) 2.195 2.451 ( -1.111 -2.126 -1.033) 2.612 2.510 ( -0.487 -1.516 0.567) 1.691 2.518 ( -0.302 -2.486 -0.213) 2.513 2.593 ( -0.733 6.409 1.398) 6.600 2.603 ( 2.657 5.242 0.304) 5.884 2.738 ( -1.350 14.782 2.066) 14.987 2.795 ( -1.466 3.437 -1.962) 4.220 2.816 ( -0.260 4.175 1.938) 4.611 2.850 ( 0.312 -0.570 -0.103) 0.658 2.869 ( -0.185 0.577 1.528) 1.644 3.004 ( -15.245 29.110 -13.171) 35.402 3.816 ( -3.228 -5.442 -0.085) 6.328 3.836 ( -4.284 -5.798 -1.784) 7.427 4.053 ( 2.886 -3.056 4.352) 6.050 4.194 ( 2.808 -5.594 -9.346) 11.249 4.528 ( 1.694 -7.628 6.183) 9.965 4.646 ( -0.005 -5.980 -4.517) 7.494 4.778 ( -2.943 -13.555 8.140) 16.083 4.879 ( -2.624 -10.785 -2.322) 11.340 ======================= Grid point 62 (24/36) ======================= q-point: ( 0.40 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 6.641 6.859 1.679) 9.693 0.597 ( 2.457 4.281 -0.120) 4.937 0.616 ( 5.008 3.654 -1.495) 6.377 0.666 ( -2.837 4.809 -0.542) 5.610 0.709 ( -2.391 2.758 -1.082) 3.807 0.793 ( 3.888 3.955 -5.806) 8.029 0.857 ( -8.237 -1.020 2.469) 8.659 0.924 ( -3.791 3.721 -3.705) 6.477 1.014 ( 2.582 5.873 3.445) 7.282 1.076 ( -1.987 5.816 -2.620) 6.681 1.137 ( 6.279 6.135 5.051) 10.128 1.177 ( 2.553 2.132 2.753) 4.317 1.207 ( -1.710 1.053 1.649) 2.598 1.256 ( 3.554 4.930 -4.037) 7.297 1.284 ( -3.031 5.469 -1.100) 6.349 1.316 ( -1.299 4.313 -0.751) 4.566 1.424 ( 1.631 2.836 0.793) 3.367 1.438 ( 1.334 5.644 -1.055) 5.895 1.510 ( 2.339 3.454 1.597) 4.467 1.516 ( 3.294 1.782 0.148) 3.748 1.590 ( -0.963 1.367 -0.658) 1.797 1.612 ( -6.064 3.045 -2.437) 7.210 1.679 ( -1.832 -1.391 1.151) 2.572 1.713 ( -3.170 -1.102 -2.016) 3.915 1.809 ( 0.635 8.551 1.354) 8.681 1.820 ( -0.389 4.738 0.875) 4.834 1.863 ( 1.520 0.058 2.880) 3.257 1.885 ( 1.277 2.948 1.980) 3.773 1.921 ( 1.918 1.444 -0.214) 2.411 1.974 ( -0.855 -0.126 -3.390) 3.498 2.027 ( -1.469 2.412 0.272) 2.837 2.049 ( -2.230 1.261 -1.484) 2.961 2.104 ( 0.555 1.509 3.344) 3.710 2.121 ( -1.001 4.055 1.891) 4.585 2.170 ( 0.852 10.743 -0.159) 10.778 2.183 ( -0.505 6.540 -0.891) 6.620 2.287 ( 1.876 -0.657 -0.177) 1.996 2.309 ( 1.119 -0.098 -1.800) 2.122 2.353 ( 0.643 2.200 0.830) 2.438 2.380 ( -0.981 -0.225 -1.577) 1.871 2.421 ( 0.529 -1.099 0.750) 1.432 2.435 ( -0.507 -1.993 -0.466) 2.109 2.494 ( -0.604 5.066 0.386) 5.116 2.506 ( -1.114 2.654 -0.683) 2.959 2.589 ( 0.884 9.232 1.412) 9.381 2.631 ( -2.348 16.170 -2.680) 16.558 2.706 ( 0.308 8.589 1.085) 8.663 2.736 ( -1.500 11.559 -1.976) 11.822 2.813 ( -0.078 1.862 1.506) 2.396 2.840 ( -2.903 4.293 -0.581) 5.215 2.864 ( 0.364 -1.870 0.229) 1.919 2.869 ( -0.214 -0.749 -0.103) 0.785 3.740 ( -2.280 -4.437 0.838) 5.058 3.754 ( -3.206 -4.543 -0.380) 5.573 4.128 ( 3.800 -3.608 2.195) 5.681 4.190 ( -2.320 -4.653 -3.181) 6.095 4.581 ( 2.872 -7.881 2.801) 8.844 4.628 ( -1.854 -6.728 0.154) 6.981 4.767 ( 1.644 -12.832 0.999) 12.976 4.819 ( -3.148 -11.575 -2.822) 12.323 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 0.000 12.539 0.311) 12.542 0.632 ( 0.000 8.917 -6.704) 11.156 0.789 ( 0.000 12.339 1.872) 12.481 0.854 ( 0.000 10.656 -3.860) 11.334 1.003 ( 0.000 4.444 5.590) 7.141 1.030 ( 0.000 15.378 5.119) 16.207 1.070 ( 0.000 6.857 4.166) 8.023 1.107 ( 0.000 2.267 -1.587) 2.768 1.134 ( 0.000 6.017 -1.564) 6.216 1.172 ( 0.000 4.281 -2.604) 5.011 1.180 ( 0.000 2.834 -2.747) 3.947 1.204 ( 0.000 8.881 -1.090) 8.947 1.258 ( 0.000 3.147 0.506) 3.187 1.263 ( 0.000 4.917 1.313) 5.089 1.343 ( 0.000 0.211 2.342) 2.351 1.395 ( 0.000 3.995 -4.483) 6.004 1.443 ( 0.000 0.055 -0.710) 0.712 1.458 ( 0.000 -0.523 -2.809) 2.857 1.549 ( 0.000 6.001 1.151) 6.110 1.568 ( 0.000 5.141 -0.805) 5.204 1.608 ( 0.000 3.881 1.379) 4.119 1.615 ( 0.000 1.521 -0.184) 1.532 1.749 ( 0.000 -2.338 1.455) 2.753 1.788 ( 0.000 -0.889 -2.354) 2.517 1.802 ( 0.000 -3.524 6.131) 7.071 1.838 ( 0.000 0.526 0.535) 0.750 1.848 ( 0.000 2.382 -0.395) 2.415 1.901 ( 0.000 -1.865 -3.204) 3.707 2.065 ( 0.000 4.384 0.338) 4.397 2.073 ( 0.000 6.080 -0.748) 6.126 2.107 ( 0.000 0.565 1.793) 1.880 2.142 ( 0.000 2.889 -1.028) 3.067 2.158 ( 0.000 1.094 1.498) 1.855 2.183 ( 0.000 -1.300 -1.242) 1.798 2.226 ( 0.000 1.059 0.555) 1.196 2.242 ( 0.000 0.481 -0.983) 1.095 2.299 ( 0.000 -0.872 1.878) 2.071 2.337 ( 0.000 -1.697 -1.628) 2.352 2.357 ( 0.000 1.376 1.215) 1.835 2.379 ( 0.000 4.550 0.635) 4.594 2.396 ( 0.000 1.423 -0.420) 1.484 2.401 ( 0.000 -3.645 -2.016) 4.165 2.448 ( 0.000 -3.114 0.409) 3.140 2.456 ( 0.000 -1.565 -0.401) 1.616 2.655 ( 0.000 3.391 1.298) 3.631 2.682 ( 0.000 2.694 -1.062) 2.895 2.772 ( 0.000 -2.891 -0.124) 2.894 2.778 ( 0.000 -3.533 -0.604) 3.585 2.900 ( 0.000 8.453 1.553) 8.595 2.927 ( 0.000 11.784 -0.950) 11.822 3.208 ( 0.000 9.246 12.280) 15.371 3.500 ( 0.000 -5.163 -13.770) 14.706 3.644 ( 0.000 -12.462 2.202) 12.656 3.701 ( 0.000 -12.899 -3.393) 13.338 3.892 ( 0.000 -10.670 2.420) 10.941 3.984 ( 0.000 -7.494 -7.727) 10.764 4.335 ( 0.000 -7.743 7.998) 11.132 4.506 ( 0.000 -6.038 -8.416) 10.358 4.606 ( 0.000 -6.625 7.125) 9.729 4.687 ( 0.000 -7.914 -0.908) 7.966 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.20 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 4.359 10.949 1.246) 11.851 0.667 ( 2.715 10.116 -2.428) 10.752 0.741 ( -1.485 9.968 -0.438) 10.087 0.813 ( -2.890 10.593 -4.158) 11.741 0.926 ( -6.033 4.766 0.620) 7.713 0.956 ( -8.881 1.578 -2.502) 9.361 1.046 ( -2.251 6.543 5.155) 8.629 1.101 ( -1.326 6.991 1.639) 7.302 1.107 ( -1.564 6.280 1.439) 6.630 1.169 ( 2.159 6.315 -0.883) 6.732 1.231 ( -0.606 2.775 0.794) 2.949 1.239 ( 4.382 9.867 1.386) 10.885 1.293 ( -4.492 0.990 -1.578) 4.862 1.313 ( 2.215 2.771 0.955) 3.674 1.334 ( 5.656 3.995 -0.352) 6.934 1.359 ( 3.827 5.048 -4.813) 7.956 1.436 ( -0.526 1.752 1.625) 2.447 1.496 ( 1.556 3.170 -3.801) 5.188 1.557 ( 1.680 5.481 1.068) 5.832 1.585 ( 1.219 6.108 -1.191) 6.341 1.632 ( 2.090 1.127 3.285) 4.053 1.680 ( 0.123 -0.395 -1.142) 1.215 1.712 ( -0.251 -0.628 1.124) 1.312 1.752 ( -1.720 -0.508 -1.950) 2.649 1.836 ( 1.732 -1.689 1.537) 2.866 1.841 ( 1.293 1.499 2.837) 3.459 1.877 ( 1.688 2.704 -0.473) 3.222 1.933 ( 2.214 -0.978 -2.993) 3.849 2.007 ( -3.669 4.311 1.610) 5.885 2.041 ( -2.405 3.812 -1.580) 4.776 2.090 ( -2.619 1.220 1.418) 3.218 2.108 ( -3.014 0.750 0.526) 3.150 2.150 ( -0.313 3.275 2.375) 4.058 2.181 ( -0.132 -0.626 -0.960) 1.154 2.245 ( 1.482 0.305 0.625) 1.637 2.270 ( 1.154 0.380 -1.790) 2.164 2.308 ( 0.542 -1.062 0.919) 1.506 2.327 ( -2.138 1.815 -0.069) 2.805 2.343 ( -0.022 -2.833 -1.125) 3.048 2.350 ( -1.579 1.561 -0.910) 2.400 2.399 ( 1.003 0.499 1.175) 1.623 2.424 ( 1.039 0.088 -1.236) 1.618 2.444 ( 0.121 -3.032 0.874) 3.158 2.458 ( -0.114 -1.457 -0.270) 1.486 2.689 ( 1.893 1.198 -0.005) 2.240 2.692 ( 1.460 1.225 -0.207) 1.917 2.775 ( 0.454 -2.712 0.437) 2.785 2.785 ( 0.432 -3.505 -0.338) 3.548 2.917 ( 2.009 11.429 1.338) 11.681 2.928 ( 0.584 12.724 0.826) 12.764 3.200 ( -0.925 11.675 6.475) 13.383 3.386 ( -9.758 4.955 -9.685) 14.614 3.622 ( -1.973 -13.323 0.425) 13.475 3.649 ( -4.009 -12.054 -1.797) 12.830 3.929 ( 2.936 -10.906 1.674) 11.417 4.007 ( 1.293 -11.986 -6.245) 13.577 4.342 ( 0.807 -7.968 8.221) 11.477 4.491 ( -2.154 -10.927 -0.507) 11.149 4.557 ( -2.611 -2.805 1.721) 4.201 4.669 ( -2.382 -7.588 -3.712) 8.777 ======================= Grid point 67 (27/36) ======================= q-point: ( 0.40 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 3.120 7.631 4.483) 9.384 0.715 ( 3.680 9.403 1.871) 10.269 0.779 ( -0.102 6.633 -2.646) 7.142 0.785 ( 0.306 8.961 -4.138) 9.875 0.814 ( -2.708 5.400 -1.928) 6.341 0.831 ( -1.795 2.569 -1.716) 3.573 0.933 ( -4.847 6.424 1.566) 8.198 1.009 ( -7.758 4.819 -4.888) 10.359 1.113 ( 2.642 3.715 5.087) 6.831 1.179 ( -3.539 3.240 0.254) 4.805 1.205 ( 1.449 3.599 -0.252) 3.888 1.232 ( -1.389 2.833 -0.938) 3.292 1.350 ( 4.127 7.673 2.050) 8.950 1.380 ( 1.900 4.970 -0.875) 5.393 1.411 ( 1.555 4.998 1.011) 5.331 1.424 ( 1.605 6.165 -0.421) 6.385 1.465 ( 4.794 0.431 0.942) 4.905 1.523 ( -0.032 2.212 -3.043) 3.762 1.589 ( -1.081 1.078 1.465) 2.116 1.609 ( 0.131 7.176 1.116) 7.264 1.616 ( 0.883 4.232 0.133) 4.325 1.648 ( -0.459 1.225 -3.152) 3.413 1.707 ( -0.623 3.186 -0.302) 3.261 1.748 ( -2.049 4.166 -3.142) 5.606 1.840 ( 1.303 1.627 2.977) 3.634 1.873 ( -1.534 1.798 2.679) 3.572 1.912 ( 2.884 0.278 -0.707) 2.983 1.951 ( -0.745 0.335 -1.831) 2.005 1.981 ( 1.406 1.905 2.247) 3.264 2.016 ( -0.004 2.940 -0.592) 2.999 2.036 ( -2.073 -0.743 2.184) 3.102 2.052 ( -2.204 0.937 0.716) 2.500 2.159 ( 1.489 4.425 1.104) 4.798 2.178 ( 0.154 0.726 -0.707) 1.025 2.235 ( -2.933 0.295 -1.251) 3.202 2.240 ( -2.215 -1.916 -1.428) 3.258 2.308 ( 1.006 0.704 1.154) 1.685 2.326 ( -0.479 0.867 0.595) 1.156 2.336 ( 1.267 -1.859 -0.323) 2.273 2.353 ( -0.199 -1.791 -0.769) 1.959 2.419 ( 1.055 1.534 0.465) 1.918 2.434 ( -0.210 1.404 -0.856) 1.658 2.452 ( 0.465 -3.845 0.205) 3.878 2.456 ( 0.034 -3.117 -0.102) 3.119 2.709 ( 0.779 -0.663 0.410) 1.102 2.717 ( 0.162 -1.640 -0.352) 1.685 2.786 ( 0.371 -3.336 0.254) 3.366 2.789 ( -0.009 -3.713 -0.041) 3.714 2.965 ( 3.242 14.496 2.366) 15.041 2.981 ( 3.078 14.404 0.956) 14.760 3.167 ( -2.173 16.194 -1.398) 16.399 3.198 ( -7.281 15.233 -4.204) 17.399 3.580 ( -1.334 -11.104 0.471) 11.194 3.588 ( -1.874 -11.451 -0.102) 11.604 3.983 ( 2.260 -12.868 -0.349) 13.070 4.013 ( -0.734 -14.050 -3.274) 14.445 4.369 ( 1.993 -9.335 8.717) 12.927 4.424 ( -3.553 -11.273 9.097) 14.915 4.553 ( 1.593 -4.840 -6.730) 8.442 4.605 ( -3.443 -6.870 -6.281) 9.925 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 0.000 12.066 -1.424) 12.150 0.824 ( 0.000 9.451 -3.071) 9.938 1.024 ( 0.000 9.657 1.052) 9.714 1.040 ( 0.000 5.164 -0.404) 5.180 1.056 ( 0.000 0.872 2.820) 2.952 1.098 ( 0.000 -3.399 1.560) 3.740 1.111 ( 0.000 1.553 -2.779) 3.184 1.148 ( 0.000 -1.993 -2.533) 3.223 1.183 ( 0.000 -0.116 2.021) 2.024 1.251 ( 0.000 1.675 -4.095) 4.424 1.297 ( 0.000 -2.642 -0.600) 2.710 1.298 ( 0.000 -1.485 -1.088) 1.841 1.355 ( 0.000 3.006 3.227) 4.410 1.400 ( 0.000 8.524 4.078) 9.450 1.403 ( 0.000 6.761 -0.488) 6.778 1.424 ( 0.000 0.584 1.237) 1.368 1.472 ( 0.000 6.785 -0.382) 6.796 1.509 ( 0.000 6.739 -3.682) 7.679 1.629 ( 0.000 -1.837 2.523) 3.121 1.635 ( 0.000 1.440 0.316) 1.474 1.658 ( 0.000 1.218 0.875) 1.500 1.699 ( 0.000 1.132 -2.733) 2.958 1.717 ( 0.000 0.838 1.985) 2.154 1.769 ( 0.000 2.444 3.855) 4.565 1.769 ( 0.000 2.909 -2.190) 3.641 1.857 ( 0.000 2.795 3.229) 4.271 1.873 ( 0.000 1.119 -4.457) 4.595 1.906 ( 0.000 2.535 -1.920) 3.180 2.095 ( 0.000 -0.255 1.308) 1.333 2.135 ( 0.000 -2.330 -1.685) 2.875 2.150 ( 0.000 2.322 2.260) 3.241 2.169 ( 0.000 0.754 -1.228) 1.441 2.179 ( 0.000 -4.390 0.496) 4.418 2.190 ( 0.000 1.637 -0.199) 1.649 2.227 ( 0.000 3.654 0.819) 3.744 2.261 ( 0.000 2.037 -1.573) 2.574 2.277 ( 0.000 0.620 0.936) 1.122 2.310 ( 0.000 0.461 -1.433) 1.505 2.330 ( 0.000 -1.676 1.143) 2.029 2.332 ( 0.000 -1.515 0.239) 1.533 2.429 ( 0.000 0.687 0.256) 0.734 2.436 ( 0.000 1.048 1.091) 1.513 2.441 ( 0.000 -0.142 -0.639) 0.654 2.460 ( 0.000 2.201 -1.027) 2.429 2.689 ( 0.000 -1.181 0.412) 1.251 2.695 ( 0.000 -1.569 0.725) 1.728 2.698 ( 0.000 -2.205 -0.554) 2.273 2.710 ( 0.000 -0.283 -0.465) 0.544 3.102 ( 0.000 -3.459 3.511) 4.929 3.125 ( 0.000 -8.564 3.785) 9.363 3.186 ( 0.000 -15.920 -3.751) 16.356 3.203 ( 0.000 -1.158 -3.769) 3.943 3.344 ( 0.000 -10.953 0.588) 10.969 3.357 ( 0.000 -12.642 -0.619) 12.657 3.715 ( 0.000 -5.041 4.908) 7.035 3.851 ( 0.000 -4.918 -8.213) 9.573 4.237 ( 0.000 -1.895 8.719) 8.922 4.402 ( 0.000 -3.701 -6.958) 7.882 4.525 ( 0.000 -2.634 4.374) 5.106 4.601 ( 0.000 -2.023 -2.635) 3.322 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.20 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 1.639 10.576 -1.145) 10.763 0.849 ( 2.208 7.287 -3.285) 8.292 0.949 ( -6.550 0.221 1.501) 6.724 0.964 ( -5.143 6.592 2.138) 8.630 0.994 ( -3.174 4.952 -0.959) 5.960 1.028 ( -2.451 8.080 -1.784) 8.630 1.126 ( -2.735 -0.153 2.193) 3.509 1.146 ( -1.579 1.097 2.288) 2.989 1.222 ( -1.354 1.614 -3.734) 4.288 1.253 ( 3.573 -0.787 -5.098) 6.275 1.284 ( -4.309 2.270 1.895) 5.226 1.300 ( 0.681 -0.193 0.515) 0.875 1.359 ( 0.735 1.656 -1.066) 2.102 1.364 ( 2.158 0.906 -1.065) 2.572 1.416 ( 0.270 3.310 3.662) 4.943 1.469 ( 2.149 4.514 2.115) 5.428 1.505 ( 2.327 6.038 -0.963) 6.542 1.559 ( 2.075 1.136 -3.050) 3.859 1.618 ( 0.795 2.937 3.396) 4.560 1.644 ( -1.262 -0.396 1.827) 2.255 1.689 ( 3.745 1.893 -0.892) 4.290 1.697 ( 0.752 -0.828 1.367) 1.766 1.723 ( 1.158 3.219 -1.942) 3.934 1.774 ( 1.919 3.433 -2.178) 4.495 1.804 ( 2.982 2.242 3.075) 4.835 1.872 ( 1.395 1.795 1.394) 2.667 1.921 ( 2.997 1.383 -2.974) 4.443 1.934 ( 1.823 2.160 -0.837) 2.948 2.032 ( -3.955 -0.593 0.575) 4.041 2.059 ( -4.469 -1.709 -1.343) 4.969 2.127 ( -3.121 0.510 3.180) 4.485 2.152 ( -3.226 3.613 -0.015) 4.844 2.196 ( 0.635 1.883 1.347) 2.401 2.223 ( 2.352 3.305 0.144) 4.059 2.243 ( 2.020 -2.137 -0.896) 3.074 2.266 ( -0.585 -2.310 -2.404) 3.385 2.273 ( 0.171 1.893 1.504) 2.424 2.297 ( 0.252 0.528 -0.057) 0.588 2.335 ( -0.334 -0.396 0.211) 0.560 2.349 ( 0.583 -0.831 -0.348) 1.073 2.397 ( -1.870 0.778 0.321) 2.051 2.410 ( -1.296 0.626 -0.371) 1.487 2.449 ( 0.059 0.313 0.582) 0.663 2.466 ( -0.282 0.690 -0.786) 1.083 2.687 ( -0.030 -1.443 0.082) 1.445 2.689 ( -0.022 -0.358 -0.024) 0.359 2.710 ( 0.489 -2.383 0.154) 2.438 2.715 ( 0.229 -1.812 -0.135) 1.832 3.109 ( 0.516 -8.347 3.495) 9.064 3.129 ( 0.394 -5.399 3.658) 6.534 3.188 ( 0.144 -17.458 -3.209) 17.751 3.206 ( 0.158 -2.664 -3.677) 4.543 3.378 ( 2.489 -9.638 -0.156) 9.956 3.381 ( 3.449 -6.269 -0.319) 7.163 3.694 ( -1.964 -5.776 3.505) 7.036 3.804 ( -4.896 -6.061 -7.201) 10.609 4.257 ( 1.898 -1.024 7.229) 7.544 4.339 ( -3.746 -3.593 0.945) 5.277 4.541 ( -0.435 -0.491 -1.575) 1.706 4.574 ( -2.237 -2.523 -2.806) 4.387 ======================= Grid point 72 (30/36) ======================= q-point: ( 0.40 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -1.526 3.381 1.406) 3.967 0.835 ( -2.609 0.950 1.964) 3.401 0.904 ( 1.561 5.953 -1.404) 6.312 0.931 ( 0.598 9.317 1.491) 9.454 0.951 ( -0.164 5.933 -4.269) 7.311 0.989 ( -1.400 9.019 -3.354) 9.723 1.059 ( -1.506 5.192 1.397) 5.584 1.099 ( -3.499 2.997 -2.107) 5.066 1.190 ( -1.254 2.387 3.456) 4.383 1.209 ( -2.838 1.137 2.971) 4.264 1.292 ( 1.770 3.823 -3.096) 5.228 1.309 ( 0.282 3.538 -4.130) 5.446 1.390 ( 1.444 -1.749 0.656) 2.361 1.409 ( -0.454 0.936 0.129) 1.048 1.443 ( 3.308 -1.130 -0.164) 3.499 1.481 ( -0.116 0.613 -1.144) 1.303 1.507 ( -0.861 0.740 2.066) 2.358 1.537 ( -2.796 0.231 0.842) 2.929 1.656 ( 1.982 0.809 -0.941) 2.338 1.674 ( 1.834 3.495 -0.539) 3.983 1.714 ( 1.671 1.687 1.696) 2.918 1.746 ( 0.622 4.852 2.657) 5.566 1.790 ( 5.169 2.313 -2.793) 6.314 1.829 ( 2.419 5.057 -3.730) 6.734 1.867 ( 2.693 -0.124 3.147) 4.143 1.889 ( -0.050 1.239 1.930) 2.294 1.925 ( -2.763 1.561 -2.063) 3.785 1.929 ( -2.302 -1.892 -0.876) 3.106 1.987 ( -0.268 2.129 1.496) 2.616 2.016 ( -0.430 0.233 1.155) 1.254 2.065 ( -1.360 1.647 1.105) 2.405 2.095 ( -2.198 2.694 0.329) 3.492 2.201 ( 0.802 2.829 1.229) 3.187 2.237 ( -2.298 1.709 1.222) 3.114 2.249 ( 1.172 2.018 -1.574) 2.815 2.281 ( 0.153 -1.036 -0.603) 1.208 2.292 ( 0.040 1.233 -0.040) 1.234 2.293 ( 0.944 -1.242 0.284) 1.586 2.333 ( -0.119 0.349 -0.062) 0.374 2.335 ( -0.648 1.397 -0.753) 1.714 2.387 ( 0.544 -1.673 0.359) 1.796 2.399 ( -0.450 -1.221 -0.494) 1.392 2.444 ( -0.181 -0.234 0.202) 0.358 2.452 ( -0.848 -0.152 -0.442) 0.968 2.690 ( 0.213 -0.663 0.095) 0.703 2.691 ( 0.093 -0.300 -0.033) 0.316 2.714 ( 0.015 -2.836 0.083) 2.838 2.715 ( -0.119 -2.652 -0.002) 2.655 3.121 ( 0.666 -9.708 3.216) 10.248 3.131 ( -0.282 -9.452 3.042) 9.934 3.194 ( 0.517 -13.203 -2.563) 13.460 3.204 ( -0.387 -8.200 -2.972) 8.731 3.446 ( 4.003 -1.873 -0.573) 4.456 3.462 ( 3.315 3.322 -1.934) 5.076 3.648 ( -2.090 -10.218 0.924) 10.471 3.680 ( -6.016 -12.122 -2.352) 13.735 4.295 ( 1.248 0.746 5.462) 5.652 4.305 ( 0.027 -0.816 5.353) 5.415 4.507 ( -1.061 -0.844 -3.363) 3.626 4.529 ( -2.435 -1.621 -4.494) 5.363 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 -8.776 0.597) 8.796 0.942 ( 0.000 -9.509 -0.499) 9.522 0.991 ( 0.000 0.569 1.093) 1.232 1.029 ( 0.000 4.008 -2.351) 4.647 1.047 ( 0.000 -3.858 1.021) 3.991 1.058 ( 0.000 -0.084 0.108) 0.136 1.142 ( 0.000 -1.138 3.406) 3.591 1.182 ( 0.000 0.253 -1.154) 1.181 1.212 ( 0.000 3.986 -0.968) 4.102 1.226 ( 0.000 0.032 -0.644) 0.644 1.249 ( 0.000 -1.489 -4.434) 4.678 1.265 ( 0.000 1.598 -4.038) 4.343 1.398 ( 0.000 1.424 0.659) 1.569 1.406 ( 0.000 4.862 0.679) 4.909 1.487 ( 0.000 1.754 1.527) 2.326 1.514 ( 0.000 1.650 -0.231) 1.666 1.542 ( 0.000 -2.913 3.235) 4.353 1.601 ( 0.000 -3.008 -2.109) 3.674 1.647 ( 0.000 0.328 2.866) 2.884 1.670 ( 0.000 4.751 0.180) 4.754 1.691 ( 0.000 3.437 -1.101) 3.609 1.702 ( 0.000 7.494 -1.878) 7.726 1.825 ( 0.000 4.136 3.760) 5.590 1.835 ( 0.000 5.351 1.351) 5.519 1.871 ( 0.000 0.308 -2.258) 2.279 1.908 ( 0.000 3.433 -2.752) 4.400 1.935 ( 0.000 2.781 3.321) 4.332 1.967 ( 0.000 1.796 -0.220) 1.809 2.063 ( 0.000 -0.382 0.258) 0.461 2.070 ( 0.000 -2.259 -0.360) 2.288 2.124 ( 0.000 -1.090 -0.458) 1.182 2.145 ( 0.000 -1.816 -2.225) 2.872 2.204 ( 0.000 -1.844 0.580) 1.933 2.209 ( 0.000 3.683 3.125) 4.830 2.220 ( 0.000 -2.670 -0.564) 2.729 2.281 ( 0.000 2.371 -3.415) 4.157 2.327 ( 0.000 1.235 1.152) 1.689 2.328 ( 0.000 0.426 1.244) 1.315 2.347 ( 0.000 3.057 1.706) 3.501 2.376 ( 0.000 3.442 -0.746) 3.522 2.415 ( 0.000 -1.674 0.030) 1.674 2.425 ( 0.000 -1.601 -0.677) 1.738 2.461 ( 0.000 0.646 1.436) 1.575 2.489 ( 0.000 0.590 -1.140) 1.283 2.623 ( 0.000 -3.950 0.894) 4.050 2.644 ( 0.000 -4.740 -1.047) 4.854 2.713 ( 0.000 -5.989 -0.212) 5.992 2.718 ( 0.000 -7.555 -0.656) 7.583 2.742 ( 0.000 -7.952 0.525) 7.970 2.745 ( 0.000 -8.200 0.266) 8.205 2.842 ( 0.000 -17.519 0.803) 17.537 2.861 ( 0.000 -19.205 -0.845) 19.224 3.425 ( 0.000 7.751 1.203) 7.844 3.459 ( 0.000 5.825 -1.884) 6.122 3.655 ( 0.000 -1.369 5.070) 5.251 3.779 ( 0.000 -2.344 -6.612) 7.016 4.244 ( 0.000 2.208 6.137) 6.523 4.355 ( 0.000 -1.117 -4.376) 4.517 4.468 ( 0.000 -2.955 3.885) 4.881 4.549 ( 0.000 -3.493 -3.540) 4.973 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.20 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -5.682 -7.436 0.936) 9.405 0.854 ( -4.977 -7.639 -0.712) 9.145 1.022 ( -1.408 4.601 -0.692) 4.861 1.041 ( -1.066 1.552 -1.053) 2.158 1.072 ( 2.241 -4.603 0.102) 5.120 1.116 ( 2.717 -7.465 -2.589) 8.355 1.139 ( 1.029 5.083 2.377) 5.704 1.174 ( 0.594 3.294 -0.382) 3.369 1.192 ( -1.055 3.079 1.645) 3.647 1.234 ( 1.106 0.191 -2.197) 2.467 1.282 ( 1.232 1.419 -1.679) 2.520 1.300 ( 3.137 -0.625 -3.177) 4.508 1.356 ( -2.084 1.520 1.476) 2.972 1.380 ( -1.461 2.827 -0.625) 3.243 1.484 ( -0.153 1.447 2.526) 2.915 1.534 ( 1.354 0.970 -1.646) 2.342 1.568 ( 0.691 -0.080 2.146) 2.256 1.610 ( -2.608 1.103 -1.108) 3.040 1.617 ( 0.242 -2.514 1.469) 2.922 1.650 ( -2.385 1.952 -0.771) 3.177 1.686 ( 2.202 2.376 1.774) 3.693 1.721 ( 0.719 4.367 -1.968) 4.844 1.833 ( -0.508 1.693 1.005) 2.034 1.850 ( 2.504 5.485 4.181) 7.338 1.878 ( -0.251 -1.941 -2.270) 2.997 1.908 ( 0.566 2.770 -0.261) 2.839 1.945 ( -0.294 0.609 1.191) 1.370 1.964 ( -0.010 2.019 -1.127) 2.313 2.038 ( -0.047 2.034 0.208) 2.045 2.060 ( 0.820 2.586 -0.966) 2.880 2.154 ( -0.986 0.812 1.512) 1.980 2.173 ( 2.305 -2.657 -0.253) 3.527 2.199 ( 0.170 0.356 -1.582) 1.630 2.201 ( -0.756 -1.206 -1.518) 2.081 2.235 ( 1.596 0.582 2.487) 3.011 2.282 ( -0.192 1.445 -1.254) 1.923 2.309 ( -0.631 2.152 1.507) 2.702 2.325 ( -0.302 0.621 0.458) 0.829 2.356 ( 0.416 1.697 1.114) 2.072 2.377 ( -0.339 2.067 -0.404) 2.133 2.403 ( -0.683 -0.288 -0.466) 0.876 2.406 ( -1.509 -1.574 -0.935) 2.372 2.453 ( -0.802 0.385 1.089) 1.407 2.475 ( -1.319 0.434 -0.927) 1.669 2.642 ( 1.621 -2.404 0.791) 3.006 2.660 ( 1.314 -3.553 -0.792) 3.870 2.711 ( -0.225 -2.739 0.357) 2.771 2.722 ( 0.020 -1.560 -0.622) 1.679 2.739 ( 0.126 -14.530 0.452) 14.538 2.746 ( 0.132 -12.482 -0.097) 12.483 2.841 ( -0.082 -17.881 0.744) 17.897 2.859 ( -0.242 -19.635 -0.823) 19.654 3.441 ( -0.074 4.738 0.692) 4.789 3.458 ( 2.278 5.819 -0.606) 6.279 3.646 ( -1.271 -1.024 3.025) 3.437 3.731 ( -5.051 -2.217 -4.725) 7.263 4.275 ( 3.058 2.355 3.935) 5.512 4.319 ( -1.190 1.034 0.252) 1.596 4.504 ( 1.505 -2.849 -0.346) 3.241 4.531 ( -1.824 -2.446 -2.378) 3.868 ======================= Grid point 77 (33/36) ======================= q-point: ( 0.40 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -1.736 -7.573 -0.168) 7.771 0.771 ( -3.068 -8.067 -1.544) 8.768 1.003 ( 0.054 0.780 -0.238) 0.817 1.020 ( -1.109 -0.590 -1.464) 1.929 1.070 ( -0.233 0.739 1.866) 2.021 1.095 ( -2.630 4.879 0.844) 5.606 1.161 ( 1.741 3.343 -0.572) 3.812 1.197 ( -0.735 5.539 -3.438) 6.560 1.229 ( 2.011 3.222 0.033) 3.798 1.245 ( 0.400 2.961 -0.643) 3.057 1.286 ( 0.402 -3.196 0.595) 3.276 1.310 ( -0.945 -1.238 -0.874) 1.786 1.394 ( 3.815 0.552 -0.520) 3.890 1.405 ( 3.247 1.863 -1.261) 3.950 1.482 ( -0.521 0.227 3.013) 3.066 1.520 ( -4.183 3.880 -0.813) 5.764 1.542 ( -1.270 3.172 0.696) 3.487 1.558 ( -1.087 1.271 -0.091) 1.675 1.617 ( 0.804 -2.097 -0.009) 2.245 1.640 ( -0.394 -3.832 -0.977) 3.974 1.739 ( 2.195 1.145 0.648) 2.560 1.757 ( 3.843 -1.590 0.023) 4.159 1.795 ( -3.010 -0.794 1.556) 3.481 1.833 ( -3.638 -3.359 -1.274) 5.113 1.911 ( 2.585 2.598 3.208) 4.871 1.919 ( 0.883 0.574 2.267) 2.500 1.953 ( 0.880 1.415 -0.243) 1.684 1.974 ( -0.157 2.105 -1.733) 2.731 2.062 ( 1.610 4.878 0.150) 5.139 2.080 ( 0.594 4.825 -1.576) 5.110 2.126 ( -0.721 3.857 0.733) 3.992 2.156 ( -2.685 3.152 -1.914) 4.561 2.204 ( 1.625 -1.376 0.767) 2.263 2.224 ( 0.522 -1.170 -0.662) 1.442 2.255 ( 0.350 -0.208 1.626) 1.677 2.268 ( -0.785 -0.866 0.680) 1.352 2.313 ( 0.376 0.952 1.690) 1.976 2.323 ( -0.343 1.009 0.572) 1.209 2.352 ( 0.002 0.166 -0.486) 0.513 2.365 ( -0.889 -0.256 -1.102) 1.439 2.391 ( 0.725 0.613 -0.522) 1.083 2.402 ( 0.161 1.983 -1.244) 2.347 2.434 ( -0.837 0.235 0.512) 1.009 2.443 ( -1.657 0.499 -0.332) 1.762 2.671 ( 1.116 -0.395 0.730) 1.390 2.681 ( 0.383 -1.278 0.026) 1.334 2.706 ( 0.093 0.954 0.235) 0.987 2.715 ( -0.533 1.428 -0.433) 1.584 2.750 ( 0.655 -18.332 0.010) 18.344 2.753 ( 0.384 -17.389 -0.163) 17.394 2.841 ( 0.149 -19.307 0.379) 19.311 2.850 ( -0.621 -20.289 -0.383) 20.302 3.468 ( 3.760 2.675 2.377) 5.191 3.526 ( 3.945 2.029 -2.667) 5.176 3.584 ( -6.232 -0.584 0.537) 6.283 3.609 ( -4.799 -0.288 -1.149) 4.943 4.333 ( 2.507 2.718 2.672) 4.562 4.347 ( 2.265 3.179 1.958) 4.367 4.487 ( -1.468 -1.400 -1.559) 2.558 4.501 ( -1.657 -1.526 -2.362) 3.264 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 0.000 -4.652 0.464) 4.675 0.765 ( 0.000 -5.021 -0.107) 5.022 0.829 ( 0.000 -8.272 1.302) 8.374 0.833 ( 0.000 -8.897 0.988) 8.952 1.076 ( 0.000 0.103 0.414) 0.427 1.085 ( 0.000 -0.724 -0.457) 0.856 1.191 ( 0.000 1.017 -0.607) 1.184 1.215 ( 0.000 -1.388 -3.155) 3.447 1.254 ( 0.000 5.967 1.352) 6.119 1.278 ( 0.000 6.812 -1.700) 7.021 1.300 ( 0.000 2.845 -2.727) 3.941 1.305 ( 0.000 0.847 -1.893) 2.074 1.432 ( 0.000 -5.048 0.551) 5.078 1.441 ( 0.000 -4.128 -0.369) 4.145 1.503 ( 0.000 3.487 1.942) 3.992 1.514 ( 0.000 0.829 1.249) 1.499 1.552 ( 0.000 6.507 -1.182) 6.613 1.564 ( 0.000 -0.161 -1.632) 1.640 1.643 ( 0.000 -2.170 2.736) 3.492 1.693 ( 0.000 -2.970 -2.437) 3.842 1.778 ( 0.000 1.807 0.940) 2.037 1.798 ( 0.000 0.709 -1.315) 1.494 1.857 ( 0.000 1.638 0.215) 1.652 1.858 ( 0.000 2.124 0.052) 2.125 1.924 ( 0.000 2.123 1.204) 2.440 1.926 ( 0.000 0.448 1.433) 1.501 1.962 ( 0.000 0.179 2.927) 2.933 1.987 ( 0.000 -0.996 -0.026) 0.996 2.075 ( 0.000 1.470 0.328) 1.506 2.087 ( 0.000 -0.017 -1.335) 1.335 2.111 ( 0.000 -0.199 0.006) 0.199 2.125 ( 0.000 1.609 -0.599) 1.717 2.162 ( 0.000 -1.788 0.033) 1.788 2.165 ( 0.000 -2.493 -0.514) 2.545 2.254 ( 0.000 -3.715 2.261) 4.349 2.293 ( 0.000 -5.540 -1.615) 5.771 2.313 ( 0.000 1.871 1.805) 2.600 2.354 ( 0.000 2.977 -1.539) 3.352 2.364 ( 0.000 -3.475 1.120) 3.651 2.371 ( 0.000 2.111 0.822) 2.266 2.388 ( 0.000 0.985 -0.633) 1.171 2.391 ( 0.000 -1.150 -0.997) 1.522 2.447 ( 0.000 -2.494 1.139) 2.742 2.471 ( 0.000 -3.340 -0.625) 3.398 2.481 ( 0.000 0.792 1.242) 1.473 2.503 ( 0.000 -1.228 -1.194) 1.713 2.555 ( 0.000 -7.421 0.528) 7.440 2.563 ( 0.000 -7.991 -0.351) 7.999 2.684 ( 0.000 2.680 0.227) 2.689 2.695 ( 0.000 2.172 -0.790) 2.311 2.738 ( 0.000 -1.038 0.213) 1.060 2.742 ( 0.000 -0.955 -0.196) 0.975 3.523 ( 0.000 1.190 -0.900) 1.492 3.524 ( 0.000 1.548 -1.336) 2.045 3.670 ( 0.000 2.976 4.217) 5.161 3.735 ( 0.000 -2.531 -1.930) 3.182 4.311 ( 0.000 3.540 0.624) 3.595 4.345 ( 0.000 -0.209 -2.218) 2.228 4.418 ( 0.000 -1.131 2.664) 2.894 4.461 ( 0.000 -4.495 -1.451) 4.724 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.20 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -3.636 -1.566 0.268) 3.968 0.724 ( -3.166 -1.632 -0.826) 3.656 0.835 ( 0.201 -11.257 0.720) 11.282 0.858 ( 0.658 -11.904 -1.013) 11.965 1.073 ( 0.236 0.486 0.179) 0.569 1.076 ( 0.561 0.202 -0.044) 0.598 1.215 ( 1.928 0.856 -0.457) 2.159 1.229 ( 0.877 -0.167 -1.969) 2.162 1.286 ( 2.336 5.433 1.032) 6.004 1.302 ( 1.715 5.913 -1.443) 6.323 1.318 ( 1.202 2.183 -1.020) 2.692 1.335 ( 3.024 1.827 -1.419) 3.807 1.400 ( -2.584 -0.112 1.117) 2.818 1.435 ( -1.009 -2.229 -1.494) 2.867 1.501 ( -0.848 1.910 2.663) 3.385 1.520 ( 0.411 0.724 0.794) 1.151 1.540 ( 0.289 1.578 -0.751) 1.771 1.562 ( 0.029 -1.525 -2.245) 2.714 1.610 ( -2.999 -2.639 1.910) 4.428 1.652 ( -3.640 -3.524 -2.141) 5.500 1.775 ( -0.173 3.114 1.760) 3.581 1.798 ( -0.058 1.130 -0.914) 1.455 1.843 ( -1.309 1.944 0.415) 2.380 1.850 ( -1.019 1.750 -0.498) 2.085 1.915 ( -0.816 0.912 1.706) 2.099 1.921 ( -0.639 0.966 1.376) 1.799 1.954 ( -0.450 -1.145 2.070) 2.408 1.980 ( -0.903 -2.207 -0.433) 2.423 2.091 ( 2.233 2.725 0.493) 3.557 2.118 ( 2.435 0.725 -1.831) 3.132 2.133 ( 1.971 0.644 0.553) 2.147 2.153 ( 2.207 0.111 -0.541) 2.275 2.180 ( 1.527 -0.739 -0.489) 1.765 2.183 ( 1.991 -1.199 -0.468) 2.370 2.274 ( 1.820 -4.612 1.960) 5.331 2.293 ( -0.972 -0.396 0.789) 1.313 2.310 ( 0.157 -1.600 0.039) 1.609 2.334 ( -1.474 1.593 -1.401) 2.583 2.347 ( -0.977 -0.024 0.213) 1.001 2.360 ( -2.002 -0.620 -0.136) 2.100 2.377 ( -0.132 -1.409 0.135) 1.422 2.386 ( -0.790 0.523 -0.299) 0.994 2.452 ( -0.380 -1.930 1.006) 2.209 2.467 ( 0.142 -3.795 0.075) 3.798 2.482 ( 0.031 0.824 0.729) 1.100 2.507 ( 0.280 -2.245 -1.312) 2.615 2.546 ( -0.918 -7.469 0.092) 7.525 2.548 ( -1.094 -7.678 -0.106) 7.756 2.693 ( 0.819 2.405 0.588) 2.607 2.708 ( 1.024 1.934 -0.719) 2.303 2.736 ( -0.050 -0.776 0.123) 0.787 2.740 ( -0.139 -0.403 -0.250) 0.494 3.509 ( -0.587 2.169 0.089) 2.248 3.529 ( 0.183 0.799 -1.936) 2.102 3.643 ( -2.571 1.214 3.063) 4.179 3.686 ( -4.492 -2.359 -1.033) 5.178 4.337 ( 2.412 3.200 0.393) 4.027 4.360 ( 1.842 2.085 -1.155) 3.013 4.440 ( 1.428 -2.477 1.174) 3.091 4.465 ( 0.237 -3.524 -0.836) 3.630 ======================= Grid point 82 (36/36) ======================= q-point: ( 0.40 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -1.249 1.473 -1.106) 2.225 0.666 ( -2.285 1.480 -1.877) 3.307 0.835 ( 0.155 -12.923 -0.765) 12.946 0.849 ( -1.089 -13.065 -1.930) 13.252 1.110 ( 3.641 2.013 1.053) 4.292 1.131 ( 4.367 -0.156 -0.799) 4.442 1.199 ( -4.105 2.240 0.573) 4.711 1.219 ( -2.845 -0.106 -1.306) 3.132 1.315 ( 1.191 4.534 0.874) 4.769 1.330 ( 0.911 2.634 -0.115) 2.790 1.344 ( 0.676 3.381 -0.268) 3.459 1.366 ( -0.372 1.795 -1.042) 2.108 1.411 ( 3.819 1.373 1.450) 4.310 1.439 ( 2.622 0.783 -1.149) 2.968 1.474 ( -1.906 1.701 2.972) 3.919 1.514 ( -3.159 0.007 -0.210) 3.166 1.545 ( 0.103 -2.419 -0.334) 2.444 1.558 ( -0.314 -2.517 -0.593) 2.605 1.571 ( 0.100 -2.825 -0.938) 2.978 1.584 ( -2.055 -3.159 -1.426) 4.029 1.779 ( 0.794 3.299 1.837) 3.858 1.797 ( -0.056 1.845 0.128) 1.850 1.810 ( -1.423 2.985 0.336) 3.324 1.822 ( -1.600 1.897 -0.713) 2.582 1.907 ( -0.127 -0.613 1.541) 1.663 1.908 ( -0.266 -0.733 1.404) 1.606 1.944 ( -0.250 -2.384 0.683) 2.493 1.956 ( -1.272 -2.960 -0.359) 3.242 2.154 ( 3.569 2.386 0.121) 4.295 2.162 ( 1.604 1.003 -0.315) 1.918 2.170 ( 1.111 1.295 0.256) 1.726 2.195 ( 1.156 0.295 -1.691) 2.070 2.215 ( 1.476 2.149 -0.214) 2.616 2.222 ( 1.734 0.701 -0.840) 2.051 2.263 ( -1.117 0.733 0.705) 1.511 2.276 ( -2.653 1.197 -0.418) 2.941 2.307 ( 0.549 -1.649 1.042) 2.026 2.315 ( -1.398 -0.934 0.206) 1.694 2.327 ( -0.431 -0.062 0.365) 0.568 2.332 ( -0.972 -0.827 -0.261) 1.303 2.373 ( 1.078 -2.478 0.935) 2.860 2.399 ( 1.394 -4.501 -0.939) 4.804 2.426 ( -1.200 -3.198 1.152) 3.605 2.458 ( -1.748 -2.716 -1.493) 3.559 2.488 ( 0.526 -1.394 0.912) 1.747 2.500 ( -0.797 -3.564 0.081) 3.653 2.533 ( 0.094 -6.473 -0.323) 6.482 2.537 ( -0.307 -6.390 -0.507) 6.418 2.711 ( 0.922 2.014 0.628) 2.302 2.722 ( 0.126 1.639 -0.327) 1.676 2.737 ( 0.059 0.184 0.027) 0.195 2.738 ( -0.065 0.326 -0.021) 0.333 3.516 ( 1.719 1.962 0.873) 2.751 3.542 ( 1.416 -0.316 -1.624) 2.178 3.579 ( -3.913 0.042 0.969) 4.031 3.592 ( -3.822 -1.126 -0.078) 3.985 4.391 ( 2.625 2.675 0.686) 3.810 4.406 ( 1.891 2.273 -0.171) 2.961 4.450 ( -0.241 -1.944 -0.096) 1.961 4.462 ( -0.750 -2.137 -0.702) 2.371 =================== 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 3/9900 10.0 21.540 39.061 17.820 0.000 0.000 0.000 3/9900 20.0 4.465 9.412 3.336 0.000 0.000 0.000 3/9900 30.0 2.267 5.095 1.624 0.000 0.000 0.000 3/9900 40.0 1.537 3.651 1.085 0.000 0.000 0.000 3/9900 50.0 1.177 2.917 0.828 0.000 0.000 0.000 3/9900 60.0 0.960 2.452 0.675 0.000 0.000 0.000 3/9900 70.0 0.814 2.123 0.573 0.000 0.000 0.000 3/9900 80.0 0.707 1.874 0.499 0.000 0.000 0.000 3/9900 90.0 0.626 1.678 0.443 0.000 0.000 0.000 3/9900 100.0 0.562 1.520 0.398 0.000 0.000 0.000 3/9900 110.0 0.510 1.388 0.362 0.000 0.000 0.000 3/9900 120.0 0.467 1.278 0.332 0.000 0.000 0.000 3/9900 130.0 0.431 1.183 0.306 0.000 0.000 0.000 3/9900 140.0 0.400 1.102 0.284 0.000 0.000 0.000 3/9900 150.0 0.373 1.031 0.265 0.000 0.000 0.000 3/9900 160.0 0.350 0.968 0.249 0.000 0.000 0.000 3/9900 170.0 0.329 0.913 0.234 0.000 0.000 0.000 3/9900 180.0 0.311 0.863 0.221 0.000 0.000 0.000 3/9900 190.0 0.294 0.819 0.210 0.000 0.000 0.000 3/9900 200.0 0.279 0.779 0.199 0.000 0.000 0.000 3/9900 210.0 0.266 0.743 0.190 0.000 0.000 0.000 3/9900 220.0 0.254 0.709 0.181 0.000 0.000 0.000 3/9900 230.0 0.243 0.679 0.173 0.000 0.000 0.000 3/9900 240.0 0.233 0.651 0.166 0.000 0.000 0.000 3/9900 250.0 0.224 0.626 0.160 0.000 0.000 0.000 3/9900 260.0 0.215 0.602 0.153 0.000 0.000 0.000 3/9900 270.0 0.207 0.580 0.148 0.000 0.000 0.000 3/9900 280.0 0.200 0.559 0.143 0.000 0.000 0.000 3/9900 290.0 0.193 0.540 0.138 0.000 0.000 0.000 3/9900 300.0 0.186 0.523 0.133 0.000 0.000 0.000 3/9900 310.0 0.180 0.506 0.129 0.000 0.000 0.000 3/9900 320.0 0.175 0.490 0.125 0.000 0.000 0.000 3/9900 330.0 0.169 0.475 0.121 0.000 0.000 0.000 3/9900 340.0 0.164 0.462 0.117 0.000 0.000 0.000 3/9900 350.0 0.160 0.449 0.114 0.000 0.000 0.000 3/9900 360.0 0.155 0.436 0.111 0.000 0.000 0.000 3/9900 370.0 0.151 0.424 0.108 0.000 0.000 0.000 3/9900 380.0 0.147 0.413 0.105 0.000 0.000 0.000 3/9900 390.0 0.143 0.403 0.102 0.000 0.000 0.000 3/9900 400.0 0.140 0.393 0.100 0.000 0.000 0.000 3/9900 410.0 0.136 0.383 0.097 0.000 0.000 0.000 3/9900 420.0 0.133 0.374 0.095 0.000 0.000 0.000 3/9900 430.0 0.130 0.366 0.093 0.000 0.000 0.000 3/9900 440.0 0.127 0.357 0.091 0.000 0.000 0.000 3/9900 450.0 0.124 0.349 0.089 0.000 0.000 0.000 3/9900 460.0 0.122 0.342 0.087 0.000 0.000 0.000 3/9900 470.0 0.119 0.335 0.085 0.000 0.000 0.000 3/9900 480.0 0.116 0.328 0.083 0.000 0.000 0.000 3/9900 490.0 0.114 0.321 0.082 0.000 0.000 0.000 3/9900 500.0 0.112 0.315 0.080 0.000 0.000 0.000 3/9900 510.0 0.110 0.309 0.078 0.000 0.000 0.000 3/9900 520.0 0.107 0.303 0.077 0.000 0.000 0.000 3/9900 530.0 0.105 0.297 0.075 0.000 0.000 0.000 3/9900 540.0 0.104 0.291 0.074 0.000 0.000 0.000 3/9900 550.0 0.102 0.286 0.073 0.000 0.000 0.000 3/9900 560.0 0.100 0.281 0.071 0.000 0.000 0.000 3/9900 570.0 0.098 0.276 0.070 0.000 0.000 0.000 3/9900 580.0 0.096 0.271 0.069 0.000 0.000 0.000 3/9900 590.0 0.095 0.267 0.068 0.000 0.000 0.000 3/9900 600.0 0.093 0.262 0.067 0.000 0.000 0.000 3/9900 610.0 0.092 0.258 0.066 0.000 0.000 0.000 3/9900 620.0 0.090 0.254 0.064 0.000 0.000 0.000 3/9900 630.0 0.089 0.250 0.063 0.000 0.000 0.000 3/9900 640.0 0.087 0.246 0.062 0.000 0.000 0.000 3/9900 650.0 0.086 0.242 0.062 0.000 0.000 0.000 3/9900 660.0 0.085 0.239 0.061 0.000 0.000 0.000 3/9900 670.0 0.083 0.235 0.060 0.000 0.000 0.000 3/9900 680.0 0.082 0.232 0.059 0.000 0.000 0.000 3/9900 690.0 0.081 0.228 0.058 0.000 0.000 0.000 3/9900 700.0 0.080 0.225 0.057 0.000 0.000 0.000 3/9900 710.0 0.079 0.222 0.056 0.000 0.000 0.000 3/9900 720.0 0.078 0.219 0.056 0.000 0.000 0.000 3/9900 730.0 0.077 0.216 0.055 0.000 0.000 0.000 3/9900 740.0 0.076 0.213 0.054 0.000 0.000 0.000 3/9900 750.0 0.075 0.210 0.053 0.000 0.000 0.000 3/9900 760.0 0.074 0.207 0.053 0.000 0.000 0.000 3/9900 770.0 0.073 0.205 0.052 0.000 0.000 0.000 3/9900 780.0 0.072 0.202 0.051 0.000 0.000 0.000 3/9900 790.0 0.071 0.199 0.051 0.000 0.000 0.000 3/9900 800.0 0.070 0.197 0.050 0.000 0.000 0.000 3/9900 810.0 0.069 0.195 0.049 0.000 0.000 0.000 3/9900 820.0 0.068 0.192 0.049 0.000 0.000 0.000 3/9900 830.0 0.067 0.190 0.048 0.000 0.000 0.000 3/9900 840.0 0.067 0.188 0.048 0.000 0.000 0.000 3/9900 850.0 0.066 0.185 0.047 0.000 0.000 0.000 3/9900 860.0 0.065 0.183 0.046 0.000 0.000 0.000 3/9900 870.0 0.064 0.181 0.046 0.000 0.000 0.000 3/9900 880.0 0.064 0.179 0.045 0.000 0.000 0.000 3/9900 890.0 0.063 0.177 0.045 0.000 0.000 0.000 3/9900 900.0 0.062 0.175 0.044 0.000 0.000 0.000 3/9900 910.0 0.061 0.173 0.044 0.000 0.000 0.000 3/9900 920.0 0.061 0.171 0.043 0.000 0.000 0.000 3/9900 930.0 0.060 0.170 0.043 0.000 0.000 0.000 3/9900 940.0 0.059 0.168 0.043 0.000 0.000 0.000 3/9900 950.0 0.059 0.166 0.042 0.000 0.000 0.000 3/9900 960.0 0.058 0.164 0.042 0.000 0.000 0.000 3/9900 970.0 0.058 0.163 0.041 0.000 0.000 0.000 3/9900 980.0 0.057 0.161 0.041 0.000 0.000 0.000 3/9900 990.0 0.056 0.159 0.040 0.000 0.000 0.000 3/9900 1000.0 0.056 0.158 0.040 0.000 0.000 0.000 3/9900 Thermal conductivity related properties were written into "kappa-m5113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:51:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|