----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:58:03]------------------------- 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: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.175994980000000 5.175994980000000 5.175994980000000 b 5.175994980000000 -5.175994980000000 5.175994980000000 c 5.175994980000000 5.175994980000000 -5.175994980000000 Atomic positions (fractional): *1 O 0.77210071228494 0.54305094056915 0.51123231146678 15.999 2 O 0.77095022828421 0.72789928771506 0.23913159918184 15.999 3 O 0.95694905943085 0.72904977171579 0.96818137089763 15.999 4 O 0.72904977171579 0.96818137089763 0.95694905943085 15.999 5 O 0.26086840081816 0.98876768853322 0.53181862910237 15.999 6 O 0.51123231146678 0.77210071228494 0.54305094056915 15.999 7 O 0.54305094056915 0.51123231146678 0.77210071228494 15.999 8 O 0.23913159918184 0.77095022828421 0.72789928771506 15.999 9 O 0.98876768853323 0.53181862910237 0.26086840081816 15.999 10 O 0.96818137089763 0.95694905943085 0.72904977171579 15.999 11 O 0.53181862910237 0.26086840081816 0.98876768853323 15.999 12 O 0.72789928771506 0.23913159918184 0.77095022828421 15.999 13 O 0.22789928771506 0.45694905943085 0.48876768853323 15.999 14 O 0.22904977171579 0.27210071228494 0.76086840081816 15.999 15 O 0.04305094056915 0.27095022828421 0.03181862910237 15.999 16 O 0.27095022828421 0.03181862910237 0.04305094056915 15.999 17 O 0.73913159918184 0.01123231146678 0.46818137089763 15.999 18 O 0.48876768853322 0.22789928771506 0.45694905943085 15.999 19 O 0.45694905943085 0.48876768853323 0.22789928771506 15.999 20 O 0.76086840081816 0.22904977171579 0.27210071228494 15.999 21 O 0.01123231146677 0.46818137089763 0.73913159918184 15.999 22 O 0.03181862910237 0.04305094056915 0.27095022828421 15.999 23 O 0.46818137089763 0.73913159918184 0.01123231146677 15.999 24 O 0.27210071228494 0.76086840081816 0.22904977171579 15.999 *25 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 26 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 27 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 28 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 *29 Tm 0.75000000000000 0.96666750528906 0.21666750528906 168.934 30 Tm 0.21666750528906 0.75000000000000 0.96666750528906 168.934 31 Tm 0.53333249471094 0.28333249471094 0.25000000000000 168.934 32 Tm 0.28333249471094 0.25000000000000 0.53333249471094 168.934 33 Tm 0.96666750528906 0.21666750528906 0.75000000000000 168.934 34 Tm 0.25000000000000 0.53333249471094 0.28333249471094 168.934 35 Tm 0.25000000000000 0.03333249471094 0.78333249471094 168.934 36 Tm 0.78333249471094 0.25000000000000 0.03333249471094 168.934 37 Tm 0.46666750528906 0.71666750528906 0.75000000000000 168.934 38 Tm 0.71666750528906 0.75000000000000 0.46666750528906 168.934 39 Tm 0.03333249471094 0.78333249471094 0.25000000000000 168.934 40 Tm 0.75000000000000 0.46666750528906 0.71666750528906 168.934 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.351989960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.351989960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.351989960000001 Atomic positions (fractional): *1 O 0.14109126987549 0.37014104159128 0.40195967069366 15.999 > 1 2 O 0.09804032930634 0.14109126987549 0.62985895840872 15.999 > 2 3 O 0.37014104159128 0.59804032930634 0.35890873012451 15.999 > 3 4 O 0.09804032930634 0.85890873012451 0.87014104159128 15.999 > 4 5 O 0.12985895840872 0.40195967069366 0.85890873012451 15.999 > 5 6 O 0.90195967069366 0.64109126987549 0.87014104159128 15.999 > 6 7 O 0.37014104159128 0.40195967069366 0.14109126987549 15.999 > 7 8 O 0.12985895840872 0.59804032930634 0.64109126987549 15.999 > 8 9 O 0.90195967069366 0.35890873012451 0.62985895840872 15.999 > 9 10 O 0.35890873012451 0.37014104159128 0.59804032930634 15.999 > 10 11 O 0.35890873012451 0.62985895840872 0.90195967069366 15.999 > 11 12 O 0.14109126987549 0.62985895840872 0.09804032930634 15.999 > 12 13 O 0.35890873012451 0.12985895840872 0.09804032930634 15.999 > 13 14 O 0.40195967069366 0.35890873012451 0.87014104159128 15.999 > 14 15 O 0.12985895840872 0.90195967069366 0.14109126987549 15.999 > 15 16 O 0.40195967069366 0.64109126987549 0.62985895840872 15.999 > 16 17 O 0.37014104159128 0.09804032930634 0.64109126987549 15.999 > 17 18 O 0.59804032930634 0.85890873012451 0.62985895840872 15.999 > 18 19 O 0.12985895840872 0.09804032930634 0.35890873012451 15.999 > 19 20 O 0.37014104159128 0.90195967069366 0.85890873012451 15.999 > 20 21 O 0.59804032930634 0.14109126987549 0.87014104159128 15.999 > 21 22 O 0.14109126987549 0.12985895840872 0.90195967069366 15.999 > 22 23 O 0.14109126987549 0.87014104159128 0.59804032930634 15.999 > 23 24 O 0.35890873012451 0.87014104159128 0.40195967069366 15.999 > 24 25 O 0.64109126987549 0.87014104159128 0.90195967069366 15.999 > 1 26 O 0.59804032930634 0.64109126987549 0.12985895840872 15.999 > 2 27 O 0.87014104159128 0.09804032930634 0.85890873012451 15.999 > 3 28 O 0.59804032930634 0.35890873012451 0.37014104159128 15.999 > 4 29 O 0.62985895840872 0.90195967069366 0.35890873012451 15.999 > 5 30 O 0.40195967069366 0.14109126987549 0.37014104159128 15.999 > 6 31 O 0.87014104159128 0.90195967069366 0.64109126987549 15.999 > 7 32 O 0.62985895840872 0.09804032930634 0.14109126987549 15.999 > 8 33 O 0.40195967069366 0.85890873012451 0.12985895840872 15.999 > 9 34 O 0.85890873012451 0.87014104159128 0.09804032930634 15.999 > 10 35 O 0.85890873012451 0.12985895840872 0.40195967069366 15.999 > 11 36 O 0.64109126987549 0.12985895840872 0.59804032930634 15.999 > 12 37 O 0.85890873012451 0.62985895840872 0.59804032930634 15.999 > 13 38 O 0.90195967069366 0.85890873012451 0.37014104159128 15.999 > 14 39 O 0.62985895840872 0.40195967069366 0.64109126987549 15.999 > 15 40 O 0.90195967069366 0.14109126987549 0.12985895840872 15.999 > 16 41 O 0.87014104159128 0.59804032930634 0.14109126987549 15.999 > 17 42 O 0.09804032930634 0.35890873012451 0.12985895840872 15.999 > 18 43 O 0.62985895840872 0.59804032930634 0.85890873012451 15.999 > 19 44 O 0.87014104159128 0.40195967069366 0.35890873012451 15.999 > 20 45 O 0.09804032930634 0.64109126987549 0.37014104159128 15.999 > 21 46 O 0.64109126987549 0.62985895840872 0.40195967069366 15.999 > 22 47 O 0.64109126987549 0.37014104159128 0.09804032930634 15.999 > 23 48 O 0.85890873012451 0.37014104159128 0.90195967069366 15.999 > 24 *49 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 > 25 50 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 26 51 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 27 52 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 > 28 *53 Tm 0.21666750528906 0.00000000000000 0.75000000000000 168.934 > 29 54 Tm 0.75000000000000 0.21666750528906 0.00000000000000 168.934 > 30 55 Tm 0.00000000000000 0.25000000000000 0.28333249471094 168.934 > 31 56 Tm 0.25000000000000 0.28333249471094 0.00000000000000 168.934 > 32 57 Tm 0.50000000000000 0.25000000000000 0.71666750528906 168.934 > 33 58 Tm 0.78333249471094 0.50000000000000 0.75000000000000 168.934 > 34 59 Tm 0.28333249471094 0.50000000000000 0.75000000000000 168.934 > 35 60 Tm 0.75000000000000 0.28333249471094 0.50000000000000 168.934 > 36 61 Tm 0.50000000000000 0.25000000000000 0.21666750528906 168.934 > 37 62 Tm 0.25000000000000 0.21666750528906 0.50000000000000 168.934 > 38 63 Tm 0.00000000000000 0.25000000000000 0.78333249471094 168.934 > 39 64 Tm 0.71666750528906 0.00000000000000 0.75000000000000 168.934 > 40 65 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 > 25 66 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 26 67 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 27 68 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 > 28 69 Tm 0.71666750528906 0.50000000000000 0.25000000000000 168.934 > 29 70 Tm 0.25000000000000 0.71666750528906 0.50000000000000 168.934 > 30 71 Tm 0.50000000000000 0.75000000000000 0.78333249471094 168.934 > 31 72 Tm 0.75000000000000 0.78333249471094 0.50000000000000 168.934 > 32 73 Tm 0.00000000000000 0.75000000000000 0.21666750528906 168.934 > 33 74 Tm 0.28333249471094 0.00000000000000 0.25000000000000 168.934 > 34 75 Tm 0.78333249471094 0.00000000000000 0.25000000000000 168.934 > 35 76 Tm 0.25000000000000 0.78333249471094 0.00000000000000 168.934 > 36 77 Tm 0.00000000000000 0.75000000000000 0.71666750528906 168.934 > 37 78 Tm 0.75000000000000 0.71666750528906 0.00000000000000 168.934 > 38 79 Tm 0.50000000000000 0.75000000000000 0.28333249471094 168.934 > 39 80 Tm 0.21666750528906 0.50000000000000 0.25000000000000 168.934 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.351989960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.351989960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.351989960000001 Atomic positions (fractional): *1 O 0.14109126987549 0.37014104159128 0.40195967069366 15.999 > 1 2 O 0.09804032930634 0.14109126987549 0.62985895840872 15.999 > 2 3 O 0.37014104159128 0.59804032930634 0.35890873012451 15.999 > 3 4 O 0.09804032930634 0.85890873012451 0.87014104159128 15.999 > 4 5 O 0.12985895840872 0.40195967069366 0.85890873012451 15.999 > 5 6 O 0.90195967069366 0.64109126987549 0.87014104159128 15.999 > 6 7 O 0.37014104159128 0.40195967069366 0.14109126987549 15.999 > 7 8 O 0.12985895840872 0.59804032930634 0.64109126987549 15.999 > 8 9 O 0.90195967069366 0.35890873012451 0.62985895840872 15.999 > 9 10 O 0.35890873012451 0.37014104159128 0.59804032930634 15.999 > 10 11 O 0.35890873012451 0.62985895840872 0.90195967069366 15.999 > 11 12 O 0.14109126987549 0.62985895840872 0.09804032930634 15.999 > 12 13 O 0.35890873012451 0.12985895840872 0.09804032930634 15.999 > 13 14 O 0.40195967069366 0.35890873012451 0.87014104159128 15.999 > 14 15 O 0.12985895840872 0.90195967069366 0.14109126987549 15.999 > 15 16 O 0.40195967069366 0.64109126987549 0.62985895840872 15.999 > 16 17 O 0.37014104159128 0.09804032930634 0.64109126987549 15.999 > 17 18 O 0.59804032930634 0.85890873012451 0.62985895840872 15.999 > 18 19 O 0.12985895840872 0.09804032930634 0.35890873012451 15.999 > 19 20 O 0.37014104159128 0.90195967069366 0.85890873012451 15.999 > 20 21 O 0.59804032930634 0.14109126987549 0.87014104159128 15.999 > 21 22 O 0.14109126987549 0.12985895840872 0.90195967069366 15.999 > 22 23 O 0.14109126987549 0.87014104159128 0.59804032930634 15.999 > 23 24 O 0.35890873012451 0.87014104159128 0.40195967069366 15.999 > 24 25 O 0.64109126987549 0.87014104159128 0.90195967069366 15.999 > 1 26 O 0.59804032930634 0.64109126987549 0.12985895840872 15.999 > 2 27 O 0.87014104159128 0.09804032930634 0.85890873012451 15.999 > 3 28 O 0.59804032930634 0.35890873012451 0.37014104159128 15.999 > 4 29 O 0.62985895840872 0.90195967069366 0.35890873012451 15.999 > 5 30 O 0.40195967069366 0.14109126987549 0.37014104159128 15.999 > 6 31 O 0.87014104159128 0.90195967069366 0.64109126987549 15.999 > 7 32 O 0.62985895840872 0.09804032930634 0.14109126987549 15.999 > 8 33 O 0.40195967069366 0.85890873012451 0.12985895840872 15.999 > 9 34 O 0.85890873012451 0.87014104159128 0.09804032930634 15.999 > 10 35 O 0.85890873012451 0.12985895840872 0.40195967069366 15.999 > 11 36 O 0.64109126987549 0.12985895840872 0.59804032930634 15.999 > 12 37 O 0.85890873012451 0.62985895840872 0.59804032930634 15.999 > 13 38 O 0.90195967069366 0.85890873012451 0.37014104159128 15.999 > 14 39 O 0.62985895840872 0.40195967069366 0.64109126987549 15.999 > 15 40 O 0.90195967069366 0.14109126987549 0.12985895840872 15.999 > 16 41 O 0.87014104159128 0.59804032930634 0.14109126987549 15.999 > 17 42 O 0.09804032930634 0.35890873012451 0.12985895840872 15.999 > 18 43 O 0.62985895840872 0.59804032930634 0.85890873012451 15.999 > 19 44 O 0.87014104159128 0.40195967069366 0.35890873012451 15.999 > 20 45 O 0.09804032930634 0.64109126987549 0.37014104159128 15.999 > 21 46 O 0.64109126987549 0.62985895840872 0.40195967069366 15.999 > 22 47 O 0.64109126987549 0.37014104159128 0.09804032930634 15.999 > 23 48 O 0.85890873012451 0.37014104159128 0.90195967069366 15.999 > 24 *49 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 > 25 50 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 26 51 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 27 52 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 > 28 *53 Tm 0.21666750528906 0.00000000000000 0.75000000000000 168.934 > 29 54 Tm 0.75000000000000 0.21666750528906 0.00000000000000 168.934 > 30 55 Tm 0.00000000000000 0.25000000000000 0.28333249471094 168.934 > 31 56 Tm 0.25000000000000 0.28333249471094 0.00000000000000 168.934 > 32 57 Tm 0.50000000000000 0.25000000000000 0.71666750528906 168.934 > 33 58 Tm 0.78333249471094 0.50000000000000 0.75000000000000 168.934 > 34 59 Tm 0.28333249471094 0.50000000000000 0.75000000000000 168.934 > 35 60 Tm 0.75000000000000 0.28333249471094 0.50000000000000 168.934 > 36 61 Tm 0.50000000000000 0.25000000000000 0.21666750528906 168.934 > 37 62 Tm 0.25000000000000 0.21666750528906 0.50000000000000 168.934 > 38 63 Tm 0.00000000000000 0.25000000000000 0.78333249471094 168.934 > 39 64 Tm 0.71666750528906 0.00000000000000 0.75000000000000 168.934 > 40 65 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 > 25 66 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 26 67 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 27 68 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 > 28 69 Tm 0.71666750528906 0.50000000000000 0.25000000000000 168.934 > 29 70 Tm 0.25000000000000 0.71666750528906 0.50000000000000 168.934 > 30 71 Tm 0.50000000000000 0.75000000000000 0.78333249471094 168.934 > 31 72 Tm 0.75000000000000 0.78333249471094 0.50000000000000 168.934 > 32 73 Tm 0.00000000000000 0.75000000000000 0.21666750528906 168.934 > 33 74 Tm 0.28333249471094 0.00000000000000 0.25000000000000 168.934 > 34 75 Tm 0.78333249471094 0.00000000000000 0.25000000000000 168.934 > 35 76 Tm 0.25000000000000 0.78333249471094 0.00000000000000 168.934 > 36 77 Tm 0.00000000000000 0.75000000000000 0.71666750528906 168.934 > 37 78 Tm 0.75000000000000 0.71666750528906 0.00000000000000 168.934 > 38 79 Tm 0.50000000000000 0.75000000000000 0.28333249471094 168.934 > 39 80 Tm 0.21666750528906 0.50000000000000 0.25000000000000 168.934 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0399315 0.0000000 0.0000000 0.0000000 4.0399315 0.0000000 0.0000000 0.0000000 4.0399315 -------------------------- Born effective charges -------------------------- 1 O -2.2676061 0.2792130 -0.0713731 0.1513278 -2.6793715 0.1611696 -0.0205199 0.2208912 -2.3377122 2 O -2.3377122 0.0205199 0.2208912 0.0713731 -2.2676061 -0.2792130 0.1611696 -0.1513278 -2.6793715 3 O -2.6793715 -0.1611696 -0.1513278 -0.2208912 -2.3377122 -0.0205199 -0.2792130 -0.0713731 -2.2676061 4 O -2.3377122 -0.0205199 -0.2208912 -0.0713731 -2.2676061 -0.2792130 -0.1611696 -0.1513278 -2.6793715 5 O -2.6793715 -0.1611696 0.1513278 -0.2208912 -2.3377122 0.0205199 0.2792130 0.0713731 -2.2676061 6 O -2.3377122 -0.0205199 0.2208912 -0.0713731 -2.2676061 0.2792130 0.1611696 0.1513278 -2.6793715 7 O -2.6793715 0.1611696 0.1513278 0.2208912 -2.3377122 -0.0205199 0.2792130 -0.0713731 -2.2676061 8 O -2.6793715 0.1611696 -0.1513278 0.2208912 -2.3377122 0.0205199 -0.2792130 0.0713731 -2.2676061 9 O -2.3377122 0.0205199 -0.2208912 0.0713731 -2.2676061 0.2792130 -0.1611696 0.1513278 -2.6793715 10 O -2.2676061 -0.2792130 -0.0713731 -0.1513278 -2.6793715 -0.1611696 -0.0205199 -0.2208912 -2.3377122 11 O -2.2676061 0.2792130 0.0713731 0.1513278 -2.6793715 -0.1611696 0.0205199 -0.2208912 -2.3377122 12 O -2.2676061 -0.2792130 0.0713731 -0.1513278 -2.6793715 0.1611696 0.0205199 0.2208912 -2.3377122 13 O -2.2676061 0.2792130 -0.0713731 0.1513278 -2.6793715 0.1611696 -0.0205199 0.2208912 -2.3377122 14 O -2.3377122 0.0205199 0.2208912 0.0713731 -2.2676061 -0.2792130 0.1611696 -0.1513278 -2.6793715 15 O -2.6793715 -0.1611696 -0.1513278 -0.2208912 -2.3377122 -0.0205199 -0.2792130 -0.0713731 -2.2676061 16 O -2.3377122 -0.0205199 -0.2208912 -0.0713731 -2.2676061 -0.2792130 -0.1611696 -0.1513278 -2.6793715 17 O -2.6793715 -0.1611696 0.1513278 -0.2208912 -2.3377122 0.0205199 0.2792130 0.0713731 -2.2676061 18 O -2.3377122 -0.0205199 0.2208912 -0.0713731 -2.2676061 0.2792130 0.1611696 0.1513278 -2.6793715 19 O -2.6793715 0.1611696 0.1513278 0.2208912 -2.3377122 -0.0205199 0.2792130 -0.0713731 -2.2676061 20 O -2.6793715 0.1611696 -0.1513278 0.2208912 -2.3377122 0.0205199 -0.2792130 0.0713731 -2.2676061 21 O -2.3377122 0.0205199 -0.2208912 0.0713731 -2.2676061 0.2792130 -0.1611696 0.1513278 -2.6793715 22 O -2.2676061 -0.2792130 -0.0713731 -0.1513278 -2.6793715 -0.1611696 -0.0205199 -0.2208912 -2.3377122 23 O -2.2676061 0.2792130 0.0713731 0.1513278 -2.6793715 -0.1611696 0.0205199 -0.2208912 -2.3377122 24 O -2.2676061 -0.2792130 0.0713731 -0.1513278 -2.6793715 0.1611696 0.0205199 0.2208912 -2.3377122 25 Tm 3.7797051 0.4906997 -0.4451115 0.4451115 3.7797051 0.4906997 -0.4906997 0.4451115 3.7797051 26 Tm 3.7797051 0.4906997 0.4451115 0.4451115 3.7797051 -0.4906997 0.4906997 -0.4451115 3.7797051 27 Tm 3.7797051 -0.4906997 -0.4451115 -0.4451115 3.7797051 -0.4906997 -0.4906997 -0.4451115 3.7797051 28 Tm 3.7797051 -0.4906997 0.4451115 -0.4451115 3.7797051 0.4906997 0.4906997 0.4451115 3.7797051 29 Tm 3.4253420 0.0000000 -0.0000000 0.0000000 3.4891640 -0.3644989 0.0000000 -0.4131444 3.8751687 30 Tm 3.8751687 0.0000000 -0.4131444 0.0000000 3.4253420 0.0000000 -0.3644989 -0.0000000 3.4891640 31 Tm 3.4891640 0.3644989 -0.0000000 0.4131444 3.8751687 0.0000000 0.0000000 -0.0000000 3.4253420 32 Tm 3.8751687 0.0000000 0.4131444 0.0000000 3.4253420 0.0000000 0.3644989 -0.0000000 3.4891640 33 Tm 3.4891640 -0.3644989 -0.0000000 -0.4131444 3.8751687 0.0000000 0.0000000 -0.0000000 3.4253420 34 Tm 3.4253420 0.0000000 -0.0000000 0.0000000 3.4891640 0.3644989 0.0000000 0.4131444 3.8751687 35 Tm 3.4253420 0.0000000 -0.0000000 0.0000000 3.4891640 -0.3644989 0.0000000 -0.4131444 3.8751687 36 Tm 3.8751687 0.0000000 -0.4131444 0.0000000 3.4253420 0.0000000 -0.3644989 -0.0000000 3.4891640 37 Tm 3.4891640 0.3644989 -0.0000000 0.4131444 3.8751687 0.0000000 0.0000000 -0.0000000 3.4253420 38 Tm 3.8751687 0.0000000 0.4131444 0.0000000 3.4253420 0.0000000 0.3644989 -0.0000000 3.4891640 39 Tm 3.4891640 -0.3644989 -0.0000000 -0.4131444 3.8751687 0.0000000 0.0000000 -0.0000000 3.4253420 40 Tm 3.4253420 0.0000000 -0.0000000 0.0000000 3.4891640 0.3644989 0.0000000 0.4131444 3.8751687 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.459 Solver_block: 200 / 240 - Time: 0.452 Solver_block: 240 / 240 - Time: 0.230 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.161 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), 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 2026-01-07 18:58:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:58:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.175994980000000 5.175994980000000 5.175994980000000 b 5.175994980000000 -5.175994980000000 5.175994980000000 c 5.175994980000000 5.175994980000000 -5.175994980000000 Atomic positions (fractional): 1 O 0.77210071228494 0.54305094056915 0.51123231146678 15.999 2 O 0.77095022828421 0.72789928771506 0.23913159918184 15.999 3 O 0.95694905943085 0.72904977171579 0.96818137089763 15.999 4 O 0.72904977171579 0.96818137089763 0.95694905943085 15.999 5 O 0.26086840081816 0.98876768853322 0.53181862910237 15.999 6 O 0.51123231146678 0.77210071228494 0.54305094056915 15.999 7 O 0.54305094056915 0.51123231146678 0.77210071228494 15.999 8 O 0.23913159918184 0.77095022828421 0.72789928771506 15.999 9 O 0.98876768853323 0.53181862910237 0.26086840081816 15.999 10 O 0.96818137089763 0.95694905943085 0.72904977171579 15.999 11 O 0.53181862910237 0.26086840081816 0.98876768853323 15.999 12 O 0.72789928771506 0.23913159918184 0.77095022828421 15.999 13 O 0.22789928771506 0.45694905943085 0.48876768853323 15.999 14 O 0.22904977171579 0.27210071228494 0.76086840081816 15.999 15 O 0.04305094056915 0.27095022828421 0.03181862910237 15.999 16 O 0.27095022828421 0.03181862910237 0.04305094056915 15.999 17 O 0.73913159918184 0.01123231146678 0.46818137089763 15.999 18 O 0.48876768853322 0.22789928771506 0.45694905943085 15.999 19 O 0.45694905943085 0.48876768853323 0.22789928771506 15.999 20 O 0.76086840081816 0.22904977171579 0.27210071228494 15.999 21 O 0.01123231146677 0.46818137089763 0.73913159918184 15.999 22 O 0.03181862910237 0.04305094056915 0.27095022828421 15.999 23 O 0.46818137089763 0.73913159918184 0.01123231146677 15.999 24 O 0.27210071228494 0.76086840081816 0.22904977171579 15.999 25 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 26 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 27 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 28 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 29 Tm 0.75000000000000 0.96666750528906 0.21666750528906 168.934 30 Tm 0.21666750528906 0.75000000000000 0.96666750528906 168.934 31 Tm 0.53333249471094 0.28333249471094 0.25000000000000 168.934 32 Tm 0.28333249471094 0.25000000000000 0.53333249471094 168.934 33 Tm 0.96666750528906 0.21666750528906 0.75000000000000 168.934 34 Tm 0.25000000000000 0.53333249471094 0.28333249471094 168.934 35 Tm 0.25000000000000 0.03333249471094 0.78333249471094 168.934 36 Tm 0.78333249471094 0.25000000000000 0.03333249471094 168.934 37 Tm 0.46666750528906 0.71666750528906 0.75000000000000 168.934 38 Tm 0.71666750528906 0.75000000000000 0.46666750528906 168.934 39 Tm 0.03333249471094 0.78333249471094 0.25000000000000 168.934 40 Tm 0.75000000000000 0.46666750528906 0.71666750528906 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.351989960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.351989960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.351989960000001 Atomic positions (fractional): 1 O 0.14109126987549 0.37014104159128 0.40195967069366 15.999 > 1 2 O 0.09804032930634 0.14109126987549 0.62985895840872 15.999 > 2 3 O 0.37014104159128 0.59804032930634 0.35890873012451 15.999 > 3 4 O 0.09804032930634 0.85890873012451 0.87014104159128 15.999 > 4 5 O 0.12985895840872 0.40195967069366 0.85890873012451 15.999 > 5 6 O 0.90195967069366 0.64109126987549 0.87014104159128 15.999 > 6 7 O 0.37014104159128 0.40195967069366 0.14109126987549 15.999 > 7 8 O 0.12985895840872 0.59804032930634 0.64109126987549 15.999 > 8 9 O 0.90195967069366 0.35890873012451 0.62985895840872 15.999 > 9 10 O 0.35890873012451 0.37014104159128 0.59804032930634 15.999 > 10 11 O 0.35890873012451 0.62985895840872 0.90195967069366 15.999 > 11 12 O 0.14109126987549 0.62985895840872 0.09804032930634 15.999 > 12 13 O 0.35890873012451 0.12985895840872 0.09804032930634 15.999 > 13 14 O 0.40195967069366 0.35890873012451 0.87014104159128 15.999 > 14 15 O 0.12985895840872 0.90195967069366 0.14109126987549 15.999 > 15 16 O 0.40195967069366 0.64109126987549 0.62985895840872 15.999 > 16 17 O 0.37014104159128 0.09804032930634 0.64109126987549 15.999 > 17 18 O 0.59804032930634 0.85890873012451 0.62985895840872 15.999 > 18 19 O 0.12985895840872 0.09804032930634 0.35890873012451 15.999 > 19 20 O 0.37014104159128 0.90195967069366 0.85890873012451 15.999 > 20 21 O 0.59804032930634 0.14109126987549 0.87014104159128 15.999 > 21 22 O 0.14109126987549 0.12985895840872 0.90195967069366 15.999 > 22 23 O 0.14109126987549 0.87014104159128 0.59804032930634 15.999 > 23 24 O 0.35890873012451 0.87014104159128 0.40195967069366 15.999 > 24 25 O 0.64109126987549 0.87014104159128 0.90195967069366 15.999 > 1 26 O 0.59804032930634 0.64109126987549 0.12985895840872 15.999 > 2 27 O 0.87014104159128 0.09804032930634 0.85890873012451 15.999 > 3 28 O 0.59804032930634 0.35890873012451 0.37014104159128 15.999 > 4 29 O 0.62985895840872 0.90195967069366 0.35890873012451 15.999 > 5 30 O 0.40195967069366 0.14109126987549 0.37014104159128 15.999 > 6 31 O 0.87014104159128 0.90195967069366 0.64109126987549 15.999 > 7 32 O 0.62985895840872 0.09804032930634 0.14109126987549 15.999 > 8 33 O 0.40195967069366 0.85890873012451 0.12985895840872 15.999 > 9 34 O 0.85890873012451 0.87014104159128 0.09804032930634 15.999 > 10 35 O 0.85890873012451 0.12985895840872 0.40195967069366 15.999 > 11 36 O 0.64109126987549 0.12985895840872 0.59804032930634 15.999 > 12 37 O 0.85890873012451 0.62985895840872 0.59804032930634 15.999 > 13 38 O 0.90195967069366 0.85890873012451 0.37014104159128 15.999 > 14 39 O 0.62985895840872 0.40195967069366 0.64109126987549 15.999 > 15 40 O 0.90195967069366 0.14109126987549 0.12985895840872 15.999 > 16 41 O 0.87014104159128 0.59804032930634 0.14109126987549 15.999 > 17 42 O 0.09804032930634 0.35890873012451 0.12985895840872 15.999 > 18 43 O 0.62985895840872 0.59804032930634 0.85890873012451 15.999 > 19 44 O 0.87014104159128 0.40195967069366 0.35890873012451 15.999 > 20 45 O 0.09804032930634 0.64109126987549 0.37014104159128 15.999 > 21 46 O 0.64109126987549 0.62985895840872 0.40195967069366 15.999 > 22 47 O 0.64109126987549 0.37014104159128 0.09804032930634 15.999 > 23 48 O 0.85890873012451 0.37014104159128 0.90195967069366 15.999 > 24 49 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 > 49 50 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 50 51 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 51 52 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 > 52 53 Tm 0.21666750528906 0.00000000000000 0.75000000000000 168.934 > 53 54 Tm 0.75000000000000 0.21666750528906 0.00000000000000 168.934 > 54 55 Tm 0.00000000000000 0.25000000000000 0.28333249471094 168.934 > 55 56 Tm 0.25000000000000 0.28333249471094 0.00000000000000 168.934 > 56 57 Tm 0.50000000000000 0.25000000000000 0.71666750528906 168.934 > 57 58 Tm 0.78333249471094 0.50000000000000 0.75000000000000 168.934 > 58 59 Tm 0.28333249471094 0.50000000000000 0.75000000000000 168.934 > 59 60 Tm 0.75000000000000 0.28333249471094 0.50000000000000 168.934 > 60 61 Tm 0.50000000000000 0.25000000000000 0.21666750528906 168.934 > 61 62 Tm 0.25000000000000 0.21666750528906 0.50000000000000 168.934 > 62 63 Tm 0.00000000000000 0.25000000000000 0.78333249471094 168.934 > 63 64 Tm 0.71666750528906 0.00000000000000 0.75000000000000 168.934 > 64 65 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 > 49 66 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 50 67 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 51 68 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 > 52 69 Tm 0.71666750528906 0.50000000000000 0.25000000000000 168.934 > 53 70 Tm 0.25000000000000 0.71666750528906 0.50000000000000 168.934 > 54 71 Tm 0.50000000000000 0.75000000000000 0.78333249471094 168.934 > 55 72 Tm 0.75000000000000 0.78333249471094 0.50000000000000 168.934 > 56 73 Tm 0.00000000000000 0.75000000000000 0.21666750528906 168.934 > 57 74 Tm 0.28333249471094 0.00000000000000 0.25000000000000 168.934 > 58 75 Tm 0.78333249471094 0.00000000000000 0.25000000000000 168.934 > 59 76 Tm 0.25000000000000 0.78333249471094 0.00000000000000 168.934 > 60 77 Tm 0.00000000000000 0.75000000000000 0.71666750528906 168.934 > 61 78 Tm 0.75000000000000 0.71666750528906 0.00000000000000 168.934 > 62 79 Tm 0.50000000000000 0.75000000000000 0.28333249471094 168.934 > 63 80 Tm 0.21666750528906 0.50000000000000 0.25000000000000 168.934 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0399315 0.0000000 0.0000000 0.0000000 4.0399315 0.0000000 0.0000000 0.0000000 4.0399315 -------------------------- Born effective charges -------------------------- 1 O -2.2676061 0.2792130 -0.0713731 0.1513278 -2.6793715 0.1611696 -0.0205199 0.2208912 -2.3377122 2 O -2.3377122 0.0205199 0.2208912 0.0713731 -2.2676061 -0.2792130 0.1611696 -0.1513278 -2.6793715 3 O -2.6793715 -0.1611696 -0.1513278 -0.2208912 -2.3377122 -0.0205199 -0.2792130 -0.0713731 -2.2676061 4 O -2.3377122 -0.0205199 -0.2208912 -0.0713731 -2.2676061 -0.2792130 -0.1611696 -0.1513278 -2.6793715 5 O -2.6793715 -0.1611696 0.1513278 -0.2208912 -2.3377122 0.0205199 0.2792130 0.0713731 -2.2676061 6 O -2.3377122 -0.0205199 0.2208912 -0.0713731 -2.2676061 0.2792130 0.1611696 0.1513278 -2.6793715 7 O -2.6793715 0.1611696 0.1513278 0.2208912 -2.3377122 -0.0205199 0.2792130 -0.0713731 -2.2676061 8 O -2.6793715 0.1611696 -0.1513278 0.2208912 -2.3377122 0.0205199 -0.2792130 0.0713731 -2.2676061 9 O -2.3377122 0.0205199 -0.2208912 0.0713731 -2.2676061 0.2792130 -0.1611696 0.1513278 -2.6793715 10 O -2.2676061 -0.2792130 -0.0713731 -0.1513278 -2.6793715 -0.1611696 -0.0205199 -0.2208912 -2.3377122 11 O -2.2676061 0.2792130 0.0713731 0.1513278 -2.6793715 -0.1611696 0.0205199 -0.2208912 -2.3377122 12 O -2.2676061 -0.2792130 0.0713731 -0.1513278 -2.6793715 0.1611696 0.0205199 0.2208912 -2.3377122 13 O -2.2676061 0.2792130 -0.0713731 0.1513278 -2.6793715 0.1611696 -0.0205199 0.2208912 -2.3377122 14 O -2.3377122 0.0205199 0.2208912 0.0713731 -2.2676061 -0.2792130 0.1611696 -0.1513278 -2.6793715 15 O -2.6793715 -0.1611696 -0.1513278 -0.2208912 -2.3377122 -0.0205199 -0.2792130 -0.0713731 -2.2676061 16 O -2.3377122 -0.0205199 -0.2208912 -0.0713731 -2.2676061 -0.2792130 -0.1611696 -0.1513278 -2.6793715 17 O -2.6793715 -0.1611696 0.1513278 -0.2208912 -2.3377122 0.0205199 0.2792130 0.0713731 -2.2676061 18 O -2.3377122 -0.0205199 0.2208912 -0.0713731 -2.2676061 0.2792130 0.1611696 0.1513278 -2.6793715 19 O -2.6793715 0.1611696 0.1513278 0.2208912 -2.3377122 -0.0205199 0.2792130 -0.0713731 -2.2676061 20 O -2.6793715 0.1611696 -0.1513278 0.2208912 -2.3377122 0.0205199 -0.2792130 0.0713731 -2.2676061 21 O -2.3377122 0.0205199 -0.2208912 0.0713731 -2.2676061 0.2792130 -0.1611696 0.1513278 -2.6793715 22 O -2.2676061 -0.2792130 -0.0713731 -0.1513278 -2.6793715 -0.1611696 -0.0205199 -0.2208912 -2.3377122 23 O -2.2676061 0.2792130 0.0713731 0.1513278 -2.6793715 -0.1611696 0.0205199 -0.2208912 -2.3377122 24 O -2.2676061 -0.2792130 0.0713731 -0.1513278 -2.6793715 0.1611696 0.0205199 0.2208912 -2.3377122 25 Tm 3.7797051 0.4906997 -0.4451115 0.4451115 3.7797051 0.4906997 -0.4906997 0.4451115 3.7797051 26 Tm 3.7797051 0.4906997 0.4451115 0.4451115 3.7797051 -0.4906997 0.4906997 -0.4451115 3.7797051 27 Tm 3.7797051 -0.4906997 -0.4451115 -0.4451115 3.7797051 -0.4906997 -0.4906997 -0.4451115 3.7797051 28 Tm 3.7797051 -0.4906997 0.4451115 -0.4451115 3.7797051 0.4906997 0.4906997 0.4451115 3.7797051 29 Tm 3.4253420 0.0000000 -0.0000000 0.0000000 3.4891640 -0.3644989 0.0000000 -0.4131444 3.8751687 30 Tm 3.8751687 0.0000000 -0.4131444 0.0000000 3.4253420 0.0000000 -0.3644989 -0.0000000 3.4891640 31 Tm 3.4891640 0.3644989 -0.0000000 0.4131444 3.8751687 0.0000000 0.0000000 -0.0000000 3.4253420 32 Tm 3.8751687 0.0000000 0.4131444 0.0000000 3.4253420 0.0000000 0.3644989 -0.0000000 3.4891640 33 Tm 3.4891640 -0.3644989 -0.0000000 -0.4131444 3.8751687 0.0000000 0.0000000 -0.0000000 3.4253420 34 Tm 3.4253420 0.0000000 -0.0000000 0.0000000 3.4891640 0.3644989 0.0000000 0.4131444 3.8751687 35 Tm 3.4253420 0.0000000 -0.0000000 0.0000000 3.4891640 -0.3644989 0.0000000 -0.4131444 3.8751687 36 Tm 3.8751687 0.0000000 -0.4131444 0.0000000 3.4253420 0.0000000 -0.3644989 -0.0000000 3.4891640 37 Tm 3.4891640 0.3644989 -0.0000000 0.4131444 3.8751687 0.0000000 0.0000000 -0.0000000 3.4253420 38 Tm 3.8751687 0.0000000 0.4131444 0.0000000 3.4253420 0.0000000 0.3644989 -0.0000000 3.4891640 39 Tm 3.4891640 -0.3644989 -0.0000000 -0.4131444 3.8751687 0.0000000 0.0000000 -0.0000000 3.4253420 40 Tm 3.4253420 0.0000000 -0.0000000 0.0000000 3.4891640 0.3644989 0.0000000 0.4131444 3.8751687 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:58:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:58:27]------------------------- 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): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.175994980000000 5.175994980000000 5.175994980000000 b 5.175994980000000 -5.175994980000000 5.175994980000000 c 5.175994980000000 5.175994980000000 -5.175994980000000 Atomic positions (fractional): 1 O 0.77210071228494 0.54305094056915 0.51123231146678 15.999 2 O 0.77095022828421 0.72789928771506 0.23913159918184 15.999 3 O 0.95694905943085 0.72904977171579 0.96818137089763 15.999 4 O 0.72904977171579 0.96818137089763 0.95694905943085 15.999 5 O 0.26086840081816 0.98876768853322 0.53181862910237 15.999 6 O 0.51123231146678 0.77210071228494 0.54305094056915 15.999 7 O 0.54305094056915 0.51123231146678 0.77210071228494 15.999 8 O 0.23913159918184 0.77095022828421 0.72789928771506 15.999 9 O 0.98876768853323 0.53181862910237 0.26086840081816 15.999 10 O 0.96818137089763 0.95694905943085 0.72904977171579 15.999 11 O 0.53181862910237 0.26086840081816 0.98876768853323 15.999 12 O 0.72789928771506 0.23913159918184 0.77095022828421 15.999 13 O 0.22789928771506 0.45694905943085 0.48876768853323 15.999 14 O 0.22904977171579 0.27210071228494 0.76086840081816 15.999 15 O 0.04305094056915 0.27095022828421 0.03181862910237 15.999 16 O 0.27095022828421 0.03181862910237 0.04305094056915 15.999 17 O 0.73913159918184 0.01123231146678 0.46818137089763 15.999 18 O 0.48876768853322 0.22789928771506 0.45694905943085 15.999 19 O 0.45694905943085 0.48876768853323 0.22789928771506 15.999 20 O 0.76086840081816 0.22904977171579 0.27210071228494 15.999 21 O 0.01123231146677 0.46818137089763 0.73913159918184 15.999 22 O 0.03181862910237 0.04305094056915 0.27095022828421 15.999 23 O 0.46818137089763 0.73913159918184 0.01123231146677 15.999 24 O 0.27210071228494 0.76086840081816 0.22904977171579 15.999 25 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 26 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 27 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 28 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 29 Tm 0.75000000000000 0.96666750528906 0.21666750528906 168.934 30 Tm 0.21666750528906 0.75000000000000 0.96666750528906 168.934 31 Tm 0.53333249471094 0.28333249471094 0.25000000000000 168.934 32 Tm 0.28333249471094 0.25000000000000 0.53333249471094 168.934 33 Tm 0.96666750528906 0.21666750528906 0.75000000000000 168.934 34 Tm 0.25000000000000 0.53333249471094 0.28333249471094 168.934 35 Tm 0.25000000000000 0.03333249471094 0.78333249471094 168.934 36 Tm 0.78333249471094 0.25000000000000 0.03333249471094 168.934 37 Tm 0.46666750528906 0.71666750528906 0.75000000000000 168.934 38 Tm 0.71666750528906 0.75000000000000 0.46666750528906 168.934 39 Tm 0.03333249471094 0.78333249471094 0.25000000000000 168.934 40 Tm 0.75000000000000 0.46666750528906 0.71666750528906 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.351989960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.351989960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.351989960000001 Atomic positions (fractional): 1 O 0.14109126987549 0.37014104159128 0.40195967069366 15.999 > 1 2 O 0.09804032930634 0.14109126987549 0.62985895840872 15.999 > 2 3 O 0.37014104159128 0.59804032930634 0.35890873012451 15.999 > 3 4 O 0.09804032930634 0.85890873012451 0.87014104159128 15.999 > 4 5 O 0.12985895840872 0.40195967069366 0.85890873012451 15.999 > 5 6 O 0.90195967069366 0.64109126987549 0.87014104159128 15.999 > 6 7 O 0.37014104159128 0.40195967069366 0.14109126987549 15.999 > 7 8 O 0.12985895840872 0.59804032930634 0.64109126987549 15.999 > 8 9 O 0.90195967069366 0.35890873012451 0.62985895840872 15.999 > 9 10 O 0.35890873012451 0.37014104159128 0.59804032930634 15.999 > 10 11 O 0.35890873012451 0.62985895840872 0.90195967069366 15.999 > 11 12 O 0.14109126987549 0.62985895840872 0.09804032930634 15.999 > 12 13 O 0.35890873012451 0.12985895840872 0.09804032930634 15.999 > 13 14 O 0.40195967069366 0.35890873012451 0.87014104159128 15.999 > 14 15 O 0.12985895840872 0.90195967069366 0.14109126987549 15.999 > 15 16 O 0.40195967069366 0.64109126987549 0.62985895840872 15.999 > 16 17 O 0.37014104159128 0.09804032930634 0.64109126987549 15.999 > 17 18 O 0.59804032930634 0.85890873012451 0.62985895840872 15.999 > 18 19 O 0.12985895840872 0.09804032930634 0.35890873012451 15.999 > 19 20 O 0.37014104159128 0.90195967069366 0.85890873012451 15.999 > 20 21 O 0.59804032930634 0.14109126987549 0.87014104159128 15.999 > 21 22 O 0.14109126987549 0.12985895840872 0.90195967069366 15.999 > 22 23 O 0.14109126987549 0.87014104159128 0.59804032930634 15.999 > 23 24 O 0.35890873012451 0.87014104159128 0.40195967069366 15.999 > 24 25 O 0.64109126987549 0.87014104159128 0.90195967069366 15.999 > 1 26 O 0.59804032930634 0.64109126987549 0.12985895840872 15.999 > 2 27 O 0.87014104159128 0.09804032930634 0.85890873012451 15.999 > 3 28 O 0.59804032930634 0.35890873012451 0.37014104159128 15.999 > 4 29 O 0.62985895840872 0.90195967069366 0.35890873012451 15.999 > 5 30 O 0.40195967069366 0.14109126987549 0.37014104159128 15.999 > 6 31 O 0.87014104159128 0.90195967069366 0.64109126987549 15.999 > 7 32 O 0.62985895840872 0.09804032930634 0.14109126987549 15.999 > 8 33 O 0.40195967069366 0.85890873012451 0.12985895840872 15.999 > 9 34 O 0.85890873012451 0.87014104159128 0.09804032930634 15.999 > 10 35 O 0.85890873012451 0.12985895840872 0.40195967069366 15.999 > 11 36 O 0.64109126987549 0.12985895840872 0.59804032930634 15.999 > 12 37 O 0.85890873012451 0.62985895840872 0.59804032930634 15.999 > 13 38 O 0.90195967069366 0.85890873012451 0.37014104159128 15.999 > 14 39 O 0.62985895840872 0.40195967069366 0.64109126987549 15.999 > 15 40 O 0.90195967069366 0.14109126987549 0.12985895840872 15.999 > 16 41 O 0.87014104159128 0.59804032930634 0.14109126987549 15.999 > 17 42 O 0.09804032930634 0.35890873012451 0.12985895840872 15.999 > 18 43 O 0.62985895840872 0.59804032930634 0.85890873012451 15.999 > 19 44 O 0.87014104159128 0.40195967069366 0.35890873012451 15.999 > 20 45 O 0.09804032930634 0.64109126987549 0.37014104159128 15.999 > 21 46 O 0.64109126987549 0.62985895840872 0.40195967069366 15.999 > 22 47 O 0.64109126987549 0.37014104159128 0.09804032930634 15.999 > 23 48 O 0.85890873012451 0.37014104159128 0.90195967069366 15.999 > 24 49 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 > 49 50 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 50 51 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 51 52 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 > 52 53 Tm 0.21666750528906 0.00000000000000 0.75000000000000 168.934 > 53 54 Tm 0.75000000000000 0.21666750528906 0.00000000000000 168.934 > 54 55 Tm 0.00000000000000 0.25000000000000 0.28333249471094 168.934 > 55 56 Tm 0.25000000000000 0.28333249471094 0.00000000000000 168.934 > 56 57 Tm 0.50000000000000 0.25000000000000 0.71666750528906 168.934 > 57 58 Tm 0.78333249471094 0.50000000000000 0.75000000000000 168.934 > 58 59 Tm 0.28333249471094 0.50000000000000 0.75000000000000 168.934 > 59 60 Tm 0.75000000000000 0.28333249471094 0.50000000000000 168.934 > 60 61 Tm 0.50000000000000 0.25000000000000 0.21666750528906 168.934 > 61 62 Tm 0.25000000000000 0.21666750528906 0.50000000000000 168.934 > 62 63 Tm 0.00000000000000 0.25000000000000 0.78333249471094 168.934 > 63 64 Tm 0.71666750528906 0.00000000000000 0.75000000000000 168.934 > 64 65 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 > 49 66 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 50 67 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 51 68 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 > 52 69 Tm 0.71666750528906 0.50000000000000 0.25000000000000 168.934 > 53 70 Tm 0.25000000000000 0.71666750528906 0.50000000000000 168.934 > 54 71 Tm 0.50000000000000 0.75000000000000 0.78333249471094 168.934 > 55 72 Tm 0.75000000000000 0.78333249471094 0.50000000000000 168.934 > 56 73 Tm 0.00000000000000 0.75000000000000 0.21666750528906 168.934 > 57 74 Tm 0.28333249471094 0.00000000000000 0.25000000000000 168.934 > 58 75 Tm 0.78333249471094 0.00000000000000 0.25000000000000 168.934 > 59 76 Tm 0.25000000000000 0.78333249471094 0.00000000000000 168.934 > 60 77 Tm 0.00000000000000 0.75000000000000 0.71666750528906 168.934 > 61 78 Tm 0.75000000000000 0.71666750528906 0.00000000000000 168.934 > 62 79 Tm 0.50000000000000 0.75000000000000 0.28333249471094 168.934 > 63 80 Tm 0.21666750528906 0.50000000000000 0.25000000000000 168.934 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0399315 0.0000000 0.0000000 0.0000000 4.0399315 0.0000000 0.0000000 0.0000000 4.0399315 -------------------------- Born effective charges -------------------------- 1 O -2.2676061 0.2792130 -0.0713731 0.1513278 -2.6793715 0.1611696 -0.0205199 0.2208912 -2.3377122 2 O -2.3377122 0.0205199 0.2208912 0.0713731 -2.2676061 -0.2792130 0.1611696 -0.1513278 -2.6793715 3 O -2.6793715 -0.1611696 -0.1513278 -0.2208912 -2.3377122 -0.0205199 -0.2792130 -0.0713731 -2.2676061 4 O -2.3377122 -0.0205199 -0.2208912 -0.0713731 -2.2676061 -0.2792130 -0.1611696 -0.1513278 -2.6793715 5 O -2.6793715 -0.1611696 0.1513278 -0.2208912 -2.3377122 0.0205199 0.2792130 0.0713731 -2.2676061 6 O -2.3377122 -0.0205199 0.2208912 -0.0713731 -2.2676061 0.2792130 0.1611696 0.1513278 -2.6793715 7 O -2.6793715 0.1611696 0.1513278 0.2208912 -2.3377122 -0.0205199 0.2792130 -0.0713731 -2.2676061 8 O -2.6793715 0.1611696 -0.1513278 0.2208912 -2.3377122 0.0205199 -0.2792130 0.0713731 -2.2676061 9 O -2.3377122 0.0205199 -0.2208912 0.0713731 -2.2676061 0.2792130 -0.1611696 0.1513278 -2.6793715 10 O -2.2676061 -0.2792130 -0.0713731 -0.1513278 -2.6793715 -0.1611696 -0.0205199 -0.2208912 -2.3377122 11 O -2.2676061 0.2792130 0.0713731 0.1513278 -2.6793715 -0.1611696 0.0205199 -0.2208912 -2.3377122 12 O -2.2676061 -0.2792130 0.0713731 -0.1513278 -2.6793715 0.1611696 0.0205199 0.2208912 -2.3377122 13 O -2.2676061 0.2792130 -0.0713731 0.1513278 -2.6793715 0.1611696 -0.0205199 0.2208912 -2.3377122 14 O -2.3377122 0.0205199 0.2208912 0.0713731 -2.2676061 -0.2792130 0.1611696 -0.1513278 -2.6793715 15 O -2.6793715 -0.1611696 -0.1513278 -0.2208912 -2.3377122 -0.0205199 -0.2792130 -0.0713731 -2.2676061 16 O -2.3377122 -0.0205199 -0.2208912 -0.0713731 -2.2676061 -0.2792130 -0.1611696 -0.1513278 -2.6793715 17 O -2.6793715 -0.1611696 0.1513278 -0.2208912 -2.3377122 0.0205199 0.2792130 0.0713731 -2.2676061 18 O -2.3377122 -0.0205199 0.2208912 -0.0713731 -2.2676061 0.2792130 0.1611696 0.1513278 -2.6793715 19 O -2.6793715 0.1611696 0.1513278 0.2208912 -2.3377122 -0.0205199 0.2792130 -0.0713731 -2.2676061 20 O -2.6793715 0.1611696 -0.1513278 0.2208912 -2.3377122 0.0205199 -0.2792130 0.0713731 -2.2676061 21 O -2.3377122 0.0205199 -0.2208912 0.0713731 -2.2676061 0.2792130 -0.1611696 0.1513278 -2.6793715 22 O -2.2676061 -0.2792130 -0.0713731 -0.1513278 -2.6793715 -0.1611696 -0.0205199 -0.2208912 -2.3377122 23 O -2.2676061 0.2792130 0.0713731 0.1513278 -2.6793715 -0.1611696 0.0205199 -0.2208912 -2.3377122 24 O -2.2676061 -0.2792130 0.0713731 -0.1513278 -2.6793715 0.1611696 0.0205199 0.2208912 -2.3377122 25 Tm 3.7797051 0.4906997 -0.4451115 0.4451115 3.7797051 0.4906997 -0.4906997 0.4451115 3.7797051 26 Tm 3.7797051 0.4906997 0.4451115 0.4451115 3.7797051 -0.4906997 0.4906997 -0.4451115 3.7797051 27 Tm 3.7797051 -0.4906997 -0.4451115 -0.4451115 3.7797051 -0.4906997 -0.4906997 -0.4451115 3.7797051 28 Tm 3.7797051 -0.4906997 0.4451115 -0.4451115 3.7797051 0.4906997 0.4906997 0.4451115 3.7797051 29 Tm 3.4253420 0.0000000 -0.0000000 0.0000000 3.4891640 -0.3644989 0.0000000 -0.4131444 3.8751687 30 Tm 3.8751687 0.0000000 -0.4131444 0.0000000 3.4253420 0.0000000 -0.3644989 -0.0000000 3.4891640 31 Tm 3.4891640 0.3644989 -0.0000000 0.4131444 3.8751687 0.0000000 0.0000000 -0.0000000 3.4253420 32 Tm 3.8751687 0.0000000 0.4131444 0.0000000 3.4253420 0.0000000 0.3644989 -0.0000000 3.4891640 33 Tm 3.4891640 -0.3644989 -0.0000000 -0.4131444 3.8751687 0.0000000 0.0000000 -0.0000000 3.4253420 34 Tm 3.4253420 0.0000000 -0.0000000 0.0000000 3.4891640 0.3644989 0.0000000 0.4131444 3.8751687 35 Tm 3.4253420 0.0000000 -0.0000000 0.0000000 3.4891640 -0.3644989 0.0000000 -0.4131444 3.8751687 36 Tm 3.8751687 0.0000000 -0.4131444 0.0000000 3.4253420 0.0000000 -0.3644989 -0.0000000 3.4891640 37 Tm 3.4891640 0.3644989 -0.0000000 0.4131444 3.8751687 0.0000000 0.0000000 -0.0000000 3.4253420 38 Tm 3.8751687 0.0000000 0.4131444 0.0000000 3.4253420 0.0000000 0.3644989 -0.0000000 3.4891640 39 Tm 3.4891640 -0.3644989 -0.0000000 -0.4131444 3.8751687 0.0000000 0.0000000 -0.0000000 3.4253420 40 Tm 3.4253420 0.0000000 -0.0000000 0.0000000 3.4891640 0.3644989 0.0000000 0.4131444 3.8751687 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.51, Number of G-points: 321, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 5.258 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 8.753 ( 0.000 0.000 0.000) 0.000 8.753 ( 0.000 0.000 0.000) 0.000 8.753 ( 0.000 0.000 0.000) 0.000 9.508 ( 0.000 0.000 0.000) 0.000 9.691 ( 0.000 0.000 0.000) 0.000 9.691 ( 0.000 0.000 0.000) 0.000 9.691 ( 0.000 0.000 0.000) 0.000 9.822 ( 0.000 0.000 0.000) 0.000 9.822 ( 0.000 0.000 0.000) 0.000 9.822 ( 0.000 0.000 0.000) 0.000 10.032 ( 0.000 0.000 0.000) 0.000 10.032 ( 0.000 0.000 0.000) 0.000 10.032 ( 0.000 0.000 0.000) 0.000 10.140 ( 0.000 0.000 0.000) 0.000 10.140 ( 0.000 0.000 0.000) 0.000 10.140 ( 0.000 0.000 0.000) 0.000 10.360 ( 0.000 0.000 0.000) 0.000 10.360 ( 0.000 0.000 0.000) 0.000 10.884 ( 0.000 0.000 0.000) 0.000 10.884 ( 0.000 0.000 0.000) 0.000 10.884 ( 0.000 0.000 0.000) 0.000 10.952 ( 0.000 0.000 0.000) 0.000 10.952 ( 0.000 0.000 0.000) 0.000 10.952 ( 0.000 0.000 0.000) 0.000 10.952 ( 0.000 0.000 0.000) 0.000 10.952 ( 0.000 0.000 0.000) 0.000 11.187 ( 0.000 0.000 0.000) 0.000 11.187 ( 0.000 0.000 0.000) 0.000 11.187 ( 0.000 0.000 0.000) 0.000 11.273 ( 0.000 0.000 0.000) 0.000 11.848 ( 0.000 0.000 0.000) 0.000 11.848 ( 0.000 0.000 0.000) 0.000 11.848 ( 0.000 0.000 0.000) 0.000 12.056 ( 0.000 0.000 0.000) 0.000 12.056 ( 0.000 0.000 0.000) 0.000 12.062 ( 0.000 0.000 0.000) 0.000 12.062 ( 0.000 0.000 0.000) 0.000 12.376 ( 0.000 0.000 0.000) 0.000 12.376 ( 0.000 0.000 0.000) 0.000 12.376 ( 0.000 0.000 0.000) 0.000 12.632 ( 0.000 0.000 0.000) 0.000 12.632 ( 0.000 0.000 0.000) 0.000 12.632 ( 0.000 0.000 0.000) 0.000 13.186 ( 0.000 0.000 0.000) 0.000 13.463 ( 0.000 0.000 0.000) 0.000 13.463 ( 0.000 0.000 0.000) 0.000 13.463 ( 0.000 0.000 0.000) 0.000 13.701 ( 0.000 0.000 0.000) 0.000 14.253 ( 0.000 0.000 0.000) 0.000 14.253 ( 0.000 0.000 0.000) 0.000 14.253 ( 0.000 0.000 0.000) 0.000 14.632 ( 0.000 0.000 0.000) 0.000 14.632 ( 0.000 0.000 0.000) 0.000 14.632 ( 0.000 0.000 0.000) 0.000 15.093 ( 0.000 0.000 0.000) 0.000 15.093 ( 0.000 0.000 0.000) 0.000 15.093 ( 0.000 0.000 0.000) 0.000 15.594 ( 0.000 0.000 0.000) 0.000 16.190 ( 0.000 0.000 0.000) 0.000 16.190 ( 0.000 0.000 0.000) 0.000 16.190 ( 0.000 0.000 0.000) 0.000 16.982 ( 0.000 0.000 0.000) 0.000 16.982 ( 0.000 0.000 0.000) 0.000 16.982 ( 0.000 0.000 0.000) 0.000 17.422 ( 0.000 0.000 0.000) 0.000 17.595 ( 0.000 0.000 0.000) 0.000 17.595 ( 0.000 0.000 0.000) 0.000 17.883 ( 0.000 0.000 0.000) 0.000 17.883 ( 0.000 0.000 0.000) 0.000 18.170 ( 0.000 0.000 0.000) 0.000 18.170 ( 0.000 0.000 0.000) 0.000 18.170 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.000 20.611 21.070) 29.475 0.626 ( -0.000 22.092 21.633) 30.920 1.004 ( 0.000 35.822 35.846) 50.677 2.469 ( 0.000 -1.971 -1.955) 2.776 2.640 ( -0.000 -2.783 -5.880) 6.506 2.657 ( 0.000 -3.431 -0.882) 3.542 2.698 ( 0.000 -0.409 0.684) 0.797 2.856 ( -0.000 1.794 0.237) 1.810 2.877 ( 0.000 -2.312 -0.819) 2.453 2.961 ( -0.000 -0.757 -0.774) 1.083 3.045 ( -0.000 2.161 0.774) 2.296 3.105 ( 0.000 3.220 5.146) 6.070 3.108 ( -0.000 4.499 -2.696) 5.244 3.122 ( 0.000 -0.338 7.370) 7.378 3.166 ( -0.000 6.758 5.215) 8.536 3.301 ( -0.000 -6.858 -11.718) 13.577 3.340 ( 0.000 -11.703 -3.504) 12.217 3.395 ( -0.000 -2.911 -5.912) 6.590 3.592 ( -0.000 -3.254 -4.378) 5.455 3.757 ( -0.000 -2.579 -2.775) 3.788 3.781 ( 0.000 -4.871 -1.818) 5.199 3.839 ( -0.000 1.494 0.675) 1.640 3.931 ( 0.000 -5.592 -4.567) 7.220 3.997 ( -0.000 3.765 -5.411) 6.592 4.029 ( 0.000 -1.708 0.088) 1.710 4.048 ( 0.000 -3.818 -2.110) 4.362 4.132 ( 0.000 -1.709 0.092) 1.711 4.173 ( 0.000 0.040 4.124) 4.124 4.292 ( 0.000 -4.539 -3.252) 5.584 4.421 ( -0.000 3.728 -2.266) 4.363 4.434 ( -0.000 6.887 -6.703) 9.611 4.454 ( 0.000 -8.294 7.142) 10.945 4.616 ( 0.000 9.673 10.081) 13.971 5.090 ( -0.000 -12.840 -13.929) 18.944 5.216 ( 0.000 -5.967 -2.180) 6.352 5.300 ( -0.000 -0.562 -6.130) 6.156 5.319 ( 0.000 -3.626 0.768) 3.707 5.449 ( -0.000 4.608 -1.574) 4.870 5.481 ( 0.000 -2.677 2.360) 3.569 5.483 ( -0.000 5.969 -3.532) 6.936 5.533 ( 0.000 -3.551 8.877) 9.561 5.607 ( -0.000 4.626 4.281) 6.302 5.676 ( -0.000 9.853 4.814) 10.967 5.723 ( 0.000 8.551 9.811) 13.014 5.741 ( 0.000 7.998 8.783) 11.879 6.599 ( -0.000 -3.165 -5.993) 6.777 6.603 ( 0.000 -5.943 -2.570) 6.475 6.622 ( -0.000 -2.697 -3.239) 4.215 8.724 ( -0.000 -1.304 -1.850) 2.264 8.815 ( 0.000 3.629 4.986) 6.167 9.362 ( -0.000 -1.135 -4.829) 4.960 9.522 ( 0.000 0.937 0.954) 1.338 9.602 ( 0.000 -5.974 -3.783) 7.071 9.641 ( 0.000 -3.531 -2.092) 4.104 9.723 ( -0.000 -2.840 -4.182) 5.055 9.771 ( 0.000 -6.761 -1.738) 6.980 9.875 ( 0.000 -1.146 2.495) 2.746 9.904 ( -0.000 -1.081 -4.859) 4.978 9.911 ( -0.000 -5.225 -6.183) 8.095 10.057 ( -0.000 12.378 -5.237) 13.440 10.105 ( 0.000 -3.572 9.701) 10.338 10.169 ( 0.000 -0.843 3.420) 3.523 10.171 ( -0.000 3.558 1.036) 3.705 10.248 ( -0.000 -2.955 -6.949) 7.551 10.379 ( 0.000 0.096 1.299) 1.303 10.584 ( 0.000 -0.851 2.225) 2.383 10.778 ( 0.000 -8.231 -2.153) 8.508 10.808 ( -0.000 1.065 -6.581) 6.667 10.926 ( 0.000 -2.882 2.968) 4.137 10.941 ( -0.000 4.397 3.159) 5.414 10.971 ( 0.000 -0.439 -0.022) 0.439 11.023 ( -0.000 9.158 -3.492) 9.801 11.051 ( 0.000 -0.612 7.374) 7.399 11.138 ( 0.000 9.022 9.713) 13.257 11.235 ( -0.000 6.764 0.742) 6.805 11.264 ( 0.000 3.214 8.805) 9.373 11.350 ( 0.000 4.605 4.667) 6.557 11.745 ( 0.000 -7.150 -6.631) 9.752 11.788 ( -0.000 -2.963 -3.666) 4.714 11.823 ( 0.000 -1.811 -1.702) 2.485 12.009 ( -0.000 -2.816 -2.915) 4.053 12.051 ( 0.000 -0.838 -0.672) 1.075 12.077 ( -0.000 1.189 0.637) 1.348 12.104 ( 0.000 2.637 2.925) 3.939 12.379 ( -0.000 1.045 -1.741) 2.030 12.379 ( 0.000 -1.033 1.782) 2.059 12.429 ( -0.000 3.050 2.972) 4.259 12.571 ( 0.000 -3.385 -1.314) 3.631 12.598 ( -0.000 0.677 -3.361) 3.429 12.601 ( 0.000 -2.265 -0.123) 2.269 13.136 ( 0.000 -3.517 -3.517) 4.974 13.236 ( 0.000 -11.088 -10.747) 15.442 13.454 ( 0.000 -0.482 -0.326) 0.582 13.518 ( -0.000 3.585 2.762) 4.526 13.870 ( 0.000 6.822 7.088) 9.838 14.159 ( -0.000 0.841 0.167) 0.858 14.267 ( 0.000 -1.142 3.068) 3.273 14.294 ( -0.000 4.576 1.112) 4.709 14.612 ( -0.000 0.918 -3.685) 3.798 14.618 ( 0.000 -3.051 1.469) 3.386 14.671 ( 0.000 2.758 2.822) 3.945 15.038 ( -0.000 -2.068 -3.386) 3.967 15.069 ( 0.000 -3.806 0.183) 3.811 15.084 ( -0.000 0.658 -2.036) 2.140 15.569 ( 0.000 -0.817 -0.679) 1.062 16.031 ( -0.000 -2.194 -2.583) 3.389 16.176 ( -0.000 3.594 -4.911) 6.085 16.208 ( 0.000 -4.136 6.480) 7.688 16.328 ( -0.000 9.621 7.804) 12.388 16.988 ( -0.000 0.933 0.008) 0.933 17.035 ( 0.000 2.960 3.925) 4.916 17.417 ( 0.000 -0.518 -0.503) 0.722 17.586 ( 0.000 -1.083 0.025) 1.083 17.611 ( -0.000 1.672 0.389) 1.717 17.829 ( -0.000 -3.372 -3.488) 4.852 17.859 ( 0.000 -1.728 -1.543) 2.316 18.141 ( -0.000 -0.270 -3.352) 3.362 18.164 ( 0.000 -2.559 1.457) 2.945 18.206 ( -0.000 2.531 1.958) 3.199 18.371 ( -0.000 0.921 0.580) 1.089 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.000 20.463 21.072) 29.373 1.189 ( -0.000 19.015 18.486) 26.520 1.955 ( 0.000 32.199 32.255) 45.576 2.319 ( -0.000 -8.585 -8.801) 12.294 2.532 ( -0.000 -1.504 -4.035) 4.307 2.597 ( 0.000 -2.734 -1.123) 2.956 2.706 ( 0.000 -1.298 -1.094) 1.697 2.759 ( 0.000 -12.144 -10.954) 16.355 2.853 ( 0.000 -1.441 0.627) 1.572 2.925 ( -0.000 2.811 -0.830) 2.931 2.989 ( 0.000 -9.702 -7.034) 11.983 3.024 ( 0.000 -1.927 -0.636) 2.029 3.174 ( -0.000 2.958 -1.162) 3.178 3.191 ( 0.000 -0.369 0.863) 0.939 3.220 ( 0.000 -2.602 5.063) 5.693 3.251 ( -0.000 7.217 -2.468) 7.628 3.351 ( -0.000 8.439 4.617) 9.619 3.387 ( 0.000 1.876 10.003) 10.177 3.405 ( -0.000 -6.865 -9.676) 11.864 3.615 ( -0.000 -4.825 -5.181) 7.080 3.692 ( 0.000 -3.433 -1.141) 3.618 3.830 ( 0.000 -2.465 -1.196) 2.740 3.878 ( 0.000 -0.190 0.324) 0.375 3.951 ( -0.000 4.936 -11.039) 12.092 3.982 ( 0.000 -3.786 -0.513) 3.820 3.985 ( -0.000 -1.680 -3.281) 3.686 4.065 ( 0.000 -9.074 2.518) 9.417 4.215 ( 0.000 -1.734 2.649) 3.166 4.283 ( 0.000 -5.944 7.788) 9.797 4.361 ( -0.000 1.367 -14.694) 14.758 4.427 ( -0.000 6.521 -6.359) 9.109 4.476 ( 0.000 0.039 8.567) 8.567 4.664 ( -0.000 -14.035 -15.200) 20.689 4.877 ( 0.000 6.692 9.564) 11.673 5.101 ( 0.000 -9.862 0.564) 9.878 5.238 ( -0.000 6.072 -8.971) 10.832 5.290 ( 0.000 -0.939 -0.603) 1.116 5.408 ( 0.000 -6.202 -1.967) 6.506 5.545 ( -0.000 7.072 2.127) 7.385 5.585 ( -0.000 6.687 4.725) 8.188 5.641 ( 0.000 -1.330 11.311) 11.389 5.732 ( -0.000 6.501 1.662) 6.710 5.876 ( -0.000 6.929 6.597) 9.567 5.946 ( -0.000 6.315 5.682) 8.495 5.968 ( 0.000 7.727 7.985) 11.112 6.424 ( -0.000 -5.092 -10.386) 11.567 6.444 ( 0.000 -10.249 -3.505) 10.832 6.504 ( -0.000 -4.734 -6.099) 7.720 8.702 ( 0.000 0.203 0.979) 1.000 8.970 ( 0.000 4.134 8.711) 9.642 9.195 ( -0.000 -2.698 -13.994) 14.252 9.514 ( 0.000 -4.539 1.308) 4.723 9.522 ( 0.000 -3.921 -2.710) 4.766 9.555 ( -0.000 -3.481 -3.917) 5.241 9.629 ( 0.000 -3.404 -1.124) 3.585 9.694 ( 0.000 0.181 1.256) 1.269 9.739 ( 0.000 -6.799 -1.166) 6.898 9.775 ( -0.000 -3.497 -4.662) 5.828 9.923 ( -0.000 6.035 -3.176) 6.820 10.023 ( 0.000 -5.464 -5.328) 7.632 10.197 ( -0.000 14.446 -4.175) 15.037 10.204 ( 0.000 -6.578 4.254) 7.834 10.268 ( 0.000 3.737 4.300) 5.697 10.287 ( -0.000 6.232 4.859) 7.902 10.401 ( -0.000 3.855 0.975) 3.976 10.601 ( 0.000 -8.467 -7.195) 11.111 10.602 ( 0.000 -8.348 9.268) 12.473 10.784 ( -0.000 5.446 -3.485) 6.466 10.875 ( 0.000 -7.755 1.335) 7.870 10.958 ( 0.000 -1.066 -0.081) 1.069 11.031 ( -0.000 1.581 1.019) 1.881 11.093 ( -0.000 3.503 0.585) 3.551 11.137 ( -0.000 5.848 1.739) 6.101 11.366 ( -0.000 2.040 -1.225) 2.380 11.371 ( -0.000 6.433 4.569) 7.891 11.447 ( 0.000 3.853 7.613) 8.532 11.480 ( 0.000 3.508 5.015) 6.120 11.566 ( 0.000 -0.354 1.181) 1.233 11.724 ( -0.000 1.969 -3.331) 3.869 11.761 ( 0.000 -2.854 -1.864) 3.409 11.914 ( 0.000 -4.758 -2.956) 5.601 12.001 ( 0.000 -3.171 -1.515) 3.514 12.090 ( -0.000 0.451 -1.602) 1.665 12.191 ( 0.000 2.766 3.412) 4.392 12.350 ( -0.000 1.181 -3.577) 3.767 12.398 ( 0.000 -1.432 1.096) 1.803 12.439 ( 0.000 -8.621 -2.054) 8.863 12.519 ( -0.000 4.523 1.750) 4.849 12.595 ( -0.000 2.837 -1.028) 3.018 12.598 ( 0.000 -0.490 1.867) 1.931 12.951 ( 0.000 -9.707 -8.650) 13.002 13.005 ( -0.000 -5.563 -5.680) 7.950 13.460 ( 0.000 0.552 1.663) 1.752 13.589 ( -0.000 3.111 -0.414) 3.138 14.019 ( 0.000 3.068 4.963) 5.835 14.170 ( -0.000 1.354 -1.133) 1.766 14.306 ( 0.000 -2.104 5.927) 6.289 14.392 ( -0.000 6.241 1.138) 6.344 14.562 ( -0.000 1.910 -5.931) 6.231 14.597 ( 0.000 -4.054 2.647) 4.841 14.770 ( 0.000 3.698 4.237) 5.624 14.950 ( -0.000 -1.129 -5.061) 5.186 15.002 ( 0.000 -6.378 0.969) 6.451 15.047 ( -0.000 -0.181 -3.827) 3.832 15.589 ( 0.000 1.698 2.921) 3.379 15.942 ( -0.000 -3.001 -4.845) 5.699 16.176 ( -0.000 8.830 -7.168) 11.373 16.243 ( 0.000 -8.652 10.793) 13.833 16.605 ( -0.000 12.044 8.902) 14.977 17.006 ( -0.000 0.810 0.436) 0.920 17.145 ( 0.000 3.689 4.559) 5.865 17.386 ( 0.000 -1.882 -1.570) 2.451 17.574 ( 0.000 -1.329 0.992) 1.658 17.642 ( -0.000 2.883 -0.575) 2.940 17.721 ( -0.000 -3.812 -4.243) 5.704 17.800 ( 0.000 -3.182 -1.898) 3.705 18.089 ( -0.000 1.048 -4.350) 4.475 18.136 ( 0.000 -4.733 1.784) 5.058 18.275 ( -0.000 2.528 2.461) 3.528 18.385 ( -0.000 0.697 -0.481) 0.847 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -0.000 15.393 14.711) 21.292 1.714 ( 0.000 19.302 20.703) 28.305 2.030 ( -0.000 -11.473 -12.338) 16.848 2.248 ( -0.000 -17.275 -17.719) 24.746 2.482 ( -0.000 0.475 -1.700) 1.765 2.500 ( 0.000 -2.061 -0.062) 2.062 2.771 ( -0.000 2.775 2.736) 3.897 2.807 ( 0.000 8.487 9.926) 13.059 2.815 ( 0.000 -3.004 -1.407) 3.318 2.862 ( 0.000 8.083 11.042) 13.684 2.899 ( -0.000 1.255 -5.444) 5.587 2.996 ( 0.000 -2.324 1.932) 3.022 3.161 ( -0.000 -3.005 -7.450) 8.033 3.175 ( -0.000 1.607 -3.264) 3.638 3.217 ( 0.000 0.376 0.765) 0.852 3.242 ( 0.000 -6.436 6.127) 8.886 3.398 ( -0.000 11.658 2.481) 11.919 3.502 ( -0.000 7.718 0.599) 7.741 3.569 ( 0.000 5.323 8.639) 10.147 3.615 ( 0.000 -6.681 -0.258) 6.686 3.645 ( 0.000 2.852 4.960) 5.721 3.740 ( 0.000 -7.951 -1.717) 8.135 3.822 ( -0.000 -10.804 -11.929) 16.094 3.834 ( -0.000 2.296 -12.526) 12.735 3.910 ( 0.000 -9.220 3.860) 9.996 3.913 ( -0.000 3.426 -7.263) 8.031 3.992 ( 0.000 -6.663 3.109) 7.353 3.994 ( -0.000 -3.739 -6.920) 7.865 4.258 ( -0.000 10.049 -9.653) 13.935 4.271 ( 0.000 -13.793 12.196) 18.411 4.427 ( -0.000 7.165 -7.014) 10.027 4.454 ( 0.000 -4.985 -0.146) 4.987 4.699 ( -0.000 10.480 9.067) 13.858 4.943 ( 0.000 -10.585 -3.945) 11.296 5.056 ( 0.000 3.130 7.356) 7.994 5.181 ( -0.000 2.396 -9.322) 9.625 5.278 ( 0.000 -0.336 0.228) 0.406 5.301 ( 0.000 -3.978 -0.765) 4.051 5.682 ( -0.000 6.200 2.785) 6.797 5.729 ( -0.000 2.596 2.217) 3.414 5.792 ( 0.000 -0.754 10.759) 10.785 5.820 ( -0.000 5.457 -0.436) 5.474 6.044 ( 0.000 4.754 6.513) 8.064 6.054 ( -0.000 2.668 1.547) 3.084 6.110 ( -0.000 1.996 -0.945) 2.209 6.209 ( -0.000 -3.789 -9.785) 10.493 6.275 ( 0.000 -7.961 2.352) 8.301 6.346 ( -0.000 -3.587 -7.085) 7.941 8.775 ( 0.000 3.098 6.368) 7.081 8.956 ( -0.000 -5.766 -10.241) 11.753 9.154 ( 0.000 6.288 6.697) 9.187 9.341 ( 0.000 -7.567 -6.822) 10.188 9.490 ( -0.000 1.171 -2.666) 2.912 9.492 ( 0.000 -0.353 -0.201) 0.406 9.611 ( -0.000 -2.369 -2.757) 3.635 9.614 ( 0.000 -5.869 2.673) 6.449 9.717 ( -0.000 3.824 1.751) 4.206 9.807 ( 0.000 -3.707 0.630) 3.760 9.975 ( -0.000 8.933 2.599) 9.304 9.982 ( -0.000 8.541 -2.545) 8.912 10.105 ( 0.000 -10.603 2.390) 10.869 10.258 ( 0.000 -10.025 -9.125) 13.556 10.322 ( -0.000 10.464 -4.548) 11.410 10.351 ( 0.000 -2.267 4.615) 5.142 10.499 ( -0.000 7.349 -1.593) 7.520 10.544 ( 0.000 1.942 6.144) 6.444 10.610 ( 0.000 0.904 4.429) 4.520 10.784 ( 0.000 -12.016 2.680) 12.311 10.846 ( -0.000 4.348 2.468) 5.000 10.926 ( 0.000 -3.267 0.515) 3.307 11.020 ( 0.000 -1.664 -0.792) 1.843 11.064 ( -0.000 -2.082 -8.726) 8.971 11.219 ( -0.000 5.382 -2.761) 6.049 11.226 ( 0.000 -1.808 -0.312) 1.835 11.528 ( -0.000 6.625 4.664) 8.102 11.574 ( 0.000 -0.271 5.692) 5.699 11.587 ( 0.000 0.274 2.920) 2.932 11.657 ( -0.000 1.346 -0.509) 1.439 11.715 ( 0.000 -2.091 0.473) 2.144 11.722 ( -0.000 2.944 -7.149) 7.731 11.877 ( 0.000 2.093 6.537) 6.863 12.001 ( 0.000 2.005 5.684) 6.027 12.021 ( -0.000 -2.091 -6.703) 7.021 12.192 ( 0.000 -9.598 -6.046) 11.344 12.280 ( 0.000 0.660 2.357) 2.447 12.322 ( -0.000 1.540 -3.648) 3.960 12.468 ( 0.000 1.031 4.649) 4.762 12.542 ( -0.000 1.099 -4.401) 4.536 12.634 ( 0.000 -0.920 4.427) 4.522 12.658 ( -0.000 3.170 1.473) 3.495 12.765 ( 0.000 -3.235 -2.370) 4.010 12.846 ( -0.000 -4.979 -6.049) 7.835 13.515 ( 0.000 1.224 3.997) 4.181 13.581 ( -0.000 0.408 -3.853) 3.874 14.106 ( 0.000 0.834 4.064) 4.149 14.157 ( -0.000 0.553 -2.902) 2.954 14.372 ( 0.000 -2.236 7.617) 7.938 14.438 ( -0.000 2.811 -5.531) 6.204 14.542 ( -0.000 4.909 -2.379) 5.455 14.577 ( 0.000 -4.333 2.580) 5.043 14.871 ( 0.000 2.144 3.672) 4.252 14.894 ( -0.000 2.572 -3.954) 4.717 14.936 ( 0.000 -5.815 2.758) 6.436 14.977 ( -0.000 -1.190 -4.610) 4.761 15.688 ( 0.000 3.301 5.818) 6.689 15.821 ( -0.000 -3.301 -6.210) 7.033 16.215 ( -0.000 12.390 -8.951) 15.285 16.251 ( 0.000 -12.184 10.981) 16.402 16.864 ( -0.000 9.406 5.856) 11.080 16.997 ( 0.000 -2.879 -1.105) 3.083 17.246 ( 0.000 3.095 3.127) 4.400 17.324 ( 0.000 -2.979 -2.300) 3.763 17.581 ( 0.000 -0.496 2.046) 2.105 17.626 ( -0.000 -1.968 -3.214) 3.769 17.676 ( -0.000 3.937 -1.093) 4.085 17.729 ( 0.000 -4.180 -0.623) 4.226 18.064 ( -0.000 3.619 -3.507) 5.039 18.090 ( 0.000 -5.338 2.193) 5.771 18.336 ( 0.000 1.412 2.290) 2.690 18.374 ( -0.000 -0.161 -1.617) 1.625 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 12.327 12.919 21.654) 28.067 1.030 ( 12.857 12.289 22.287) 28.514 1.718 ( 17.947 17.963 41.388) 48.556 2.405 ( -4.290 -4.289 -3.408) 6.958 2.514 ( -4.678 -5.890 -6.284) 9.801 2.585 ( -6.179 -5.365 -1.046) 8.249 2.743 ( 3.647 4.537 -0.591) 5.851 2.833 ( 0.228 0.786 -4.650) 4.722 2.868 ( -7.088 -6.085 -8.377) 12.547 2.888 ( -1.860 -4.065 -0.788) 4.540 3.031 ( 0.244 1.532 -4.827) 5.071 3.077 ( -3.068 -2.862 -4.608) 6.231 3.137 ( 7.072 4.593 -1.871) 8.638 3.190 ( 2.561 1.648 -3.013) 4.284 3.210 ( -1.280 2.491 2.182) 3.550 3.268 ( -0.929 -5.407 -1.651) 5.729 3.285 ( -0.232 0.658 8.014) 8.045 3.333 ( -0.293 2.126 12.656) 12.837 3.520 ( 2.497 0.794 -9.464) 9.820 3.696 ( -1.932 1.367 -5.350) 5.850 3.705 ( -1.987 -2.067 -5.204) 5.942 3.814 ( -1.707 -1.771 -5.634) 6.147 3.879 ( 2.966 -1.403 -7.239) 7.948 3.931 ( 2.951 0.758 -2.556) 3.977 3.995 ( -2.712 -2.768 -1.176) 4.050 4.025 ( -1.757 -1.132 0.028) 2.090 4.082 ( -4.188 1.350 -5.599) 7.121 4.189 ( 1.816 0.540 2.433) 3.083 4.239 ( 1.326 5.310 -5.119) 7.494 4.395 ( 2.231 -0.555 0.479) 2.348 4.419 ( -3.807 -6.296 5.340) 9.091 4.646 ( 3.688 -6.424 8.058) 10.945 4.669 ( -9.513 1.808 7.798) 12.433 4.934 ( 3.308 -12.636 -14.104) 19.223 4.967 ( -14.242 5.025 -10.979) 18.672 5.187 ( -6.194 -10.002 1.828) 11.906 5.356 ( 5.410 4.098 -3.243) 7.522 5.442 ( 5.266 5.664 -3.745) 8.593 5.506 ( 1.324 1.742 0.643) 2.281 5.568 ( 3.862 2.555 4.684) 6.587 5.642 ( -1.712 2.006 6.579) 7.088 5.717 ( 1.349 2.185 9.288) 9.636 5.778 ( 4.843 1.849 7.289) 8.944 5.899 ( 4.269 5.294 7.818) 10.362 5.918 ( 5.369 4.823 9.823) 12.190 6.462 ( -1.933 -2.549 -11.312) 11.756 6.519 ( -5.246 -2.681 -5.960) 8.380 6.534 ( -2.987 -4.914 -4.487) 7.294 8.757 ( 4.666 4.411 -3.178) 7.164 8.837 ( 5.541 7.274 -0.998) 9.198 9.309 ( -1.295 -7.849 -0.876) 8.003 9.495 ( -6.742 -1.263 -6.951) 9.765 9.534 ( 1.063 -1.064 -2.552) 2.962 9.586 ( -1.147 1.445 0.780) 2.003 9.697 ( 2.948 -1.449 -4.276) 5.392 9.709 ( -4.772 3.618 -8.159) 10.120 9.777 ( -0.747 2.121 -6.494) 6.872 9.806 ( -2.900 -3.836 -6.315) 7.938 9.886 ( 3.653 -3.511 0.851) 5.137 10.015 ( -1.106 -0.213 1.689) 2.030 10.142 ( 0.786 -1.681 -1.511) 2.393 10.188 ( 5.927 2.110 -5.775) 8.540 10.256 ( 0.142 0.587 7.097) 7.123 10.315 ( 4.868 6.042 6.688) 10.243 10.349 ( -3.466 -3.965 2.917) 6.020 10.593 ( -5.185 0.420 1.520) 5.419 10.693 ( -1.907 3.413 -6.001) 7.163 10.774 ( 5.706 -1.951 -8.603) 10.506 10.889 ( -2.848 2.972 1.698) 4.453 10.928 ( -2.286 -2.347 -0.449) 3.307 11.037 ( 2.446 -1.878 1.744) 3.542 11.073 ( 2.704 5.496 2.867) 6.763 11.172 ( 4.664 -2.050 4.275) 6.650 11.218 ( -2.545 0.685 9.581) 9.937 11.389 ( 4.198 4.375 6.777) 9.093 11.415 ( 4.213 4.274 11.406) 12.889 11.447 ( 0.554 0.804 8.005) 8.065 11.584 ( -5.976 -4.691 -8.738) 11.579 11.740 ( -0.421 -3.561 -3.096) 4.737 11.768 ( -2.299 -0.926 -0.935) 2.649 11.948 ( -2.265 -1.761 -4.231) 5.112 11.997 ( -4.440 -3.929 -1.968) 6.247 12.100 ( 3.112 2.368 -0.559) 3.950 12.178 ( -0.030 0.126 6.342) 6.343 12.352 ( 0.865 -0.910 -1.939) 2.311 12.410 ( -0.233 1.494 -0.046) 1.513 12.465 ( -0.302 0.138 1.013) 1.066 12.532 ( -0.844 4.644 -2.826) 5.502 12.559 ( 2.136 -3.458 -2.388) 4.714 12.601 ( -0.146 -0.320 1.065) 1.121 12.995 ( -10.377 -9.963 -8.011) 16.466 13.055 ( -3.707 -3.632 -5.534) 7.587 13.495 ( 2.595 4.940 -2.326) 6.045 13.539 ( 5.541 2.056 -0.757) 5.958 13.986 ( -1.484 -0.712 8.638) 8.793 14.155 ( -2.161 -3.015 1.523) 4.009 14.307 ( 1.304 5.488 0.638) 5.676 14.365 ( 2.890 -0.236 5.850) 6.529 14.565 ( 2.525 0.757 -5.066) 5.711 14.634 ( -1.915 -0.608 1.631) 2.588 14.728 ( 1.414 1.666 4.703) 5.186 14.970 ( -0.332 -1.916 -5.275) 5.622 15.022 ( -2.337 0.864 -3.550) 4.337 15.065 ( -1.493 -3.201 -0.049) 3.533 15.576 ( 1.306 1.804 1.189) 2.524 15.983 ( -0.142 -0.987 -4.289) 4.403 16.119 ( 3.080 0.111 -6.023) 6.766 16.274 ( -6.520 -1.526 9.851) 11.912 16.524 ( 7.415 5.695 11.482) 14.808 17.037 ( 0.437 -0.856 3.435) 3.567 17.078 ( -0.561 0.900 5.187) 5.294 17.399 ( -0.518 -0.420 -1.835) 1.952 17.588 ( 0.476 2.601 -2.044) 3.342 17.623 ( 2.370 -0.203 0.842) 2.523 17.749 ( -0.669 -0.850 -6.577) 6.665 17.819 ( -3.274 -2.781 -0.952) 4.400 18.091 ( 0.323 -1.267 -3.569) 3.801 18.173 ( -0.884 1.799 -0.644) 2.105 18.244 ( -0.242 -0.817 3.999) 4.089 18.380 ( 0.047 -0.513 0.615) 0.802 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 5.668 14.490 18.832) 24.429 1.510 ( 6.465 13.855 21.078) 26.039 2.211 ( 0.814 -12.553 -6.925) 14.359 2.369 ( -7.317 -2.241 -2.423) 8.027 2.444 ( -0.709 -1.610 7.014) 7.231 2.522 ( -5.896 -6.679 -5.660) 10.555 2.603 ( -2.492 5.749 9.596) 11.461 2.677 ( -5.595 -0.069 -0.178) 5.599 2.716 ( -9.851 -5.461 -7.226) 13.382 2.866 ( 4.979 4.953 -0.823) 7.071 3.019 ( 3.299 1.632 -2.250) 4.314 3.058 ( 3.880 0.778 2.020) 4.443 3.145 ( 5.436 1.659 -2.965) 6.410 3.215 ( 1.414 5.146 -3.378) 6.316 3.277 ( 8.480 6.219 2.029) 10.709 3.287 ( 1.813 -1.512 2.786) 3.652 3.373 ( 6.772 -1.943 -3.365) 7.808 3.429 ( 0.797 3.283 4.872) 5.928 3.524 ( 0.492 -0.003 2.895) 2.937 3.604 ( 0.853 2.497 4.930) 5.592 3.674 ( 0.027 0.158 -0.387) 0.418 3.747 ( -4.687 -0.515 -3.279) 5.744 3.769 ( -1.673 1.264 -8.610) 8.862 3.871 ( 0.310 -1.751 -5.617) 5.892 3.933 ( 1.748 -0.137 -4.788) 5.099 3.996 ( 0.425 4.111 -6.258) 7.499 4.038 ( -2.104 -5.347 1.780) 6.016 4.131 ( 3.181 5.823 -12.634) 14.270 4.263 ( 6.427 -18.002 -7.235) 20.438 4.376 ( -2.742 -0.265 7.119) 7.633 4.402 ( 0.295 -4.359 0.754) 4.434 4.549 ( -2.706 -3.183 5.793) 7.143 4.657 ( 2.986 -12.124 6.221) 13.950 4.787 ( -19.052 8.853 -5.311) 21.670 4.984 ( -13.272 1.547 -0.687) 13.380 5.059 ( -8.282 -10.890 3.089) 14.027 5.354 ( 11.321 4.375 -4.621) 12.987 5.471 ( 9.281 -2.160 -0.819) 9.564 5.552 ( -0.616 10.016 -0.337) 10.041 5.710 ( 1.190 4.496 7.005) 8.409 5.754 ( 0.450 2.275 4.791) 5.323 5.840 ( 4.018 -0.691 8.447) 9.379 5.935 ( -0.824 5.960 4.355) 7.427 6.029 ( 0.873 2.812 2.771) 4.043 6.103 ( 4.194 3.493 6.428) 8.432 6.246 ( -1.230 -2.852 -12.824) 13.194 6.364 ( -3.786 -5.882 -6.455) 9.519 6.397 ( -1.548 -5.171 -4.335) 6.923 8.789 ( 8.101 4.159 1.435) 9.218 8.946 ( 2.951 11.285 -8.136) 14.222 9.175 ( 3.396 -8.257 3.298) 9.518 9.394 ( -4.273 0.795 -8.555) 9.596 9.468 ( 0.859 -0.749 -6.601) 6.699 9.520 ( 0.802 -2.212 -4.221) 4.833 9.614 ( -2.249 -0.227 -8.505) 8.800 9.666 ( -1.102 -1.924 -2.008) 2.992 9.706 ( 3.150 4.246 0.564) 5.317 9.825 ( 7.395 8.451 0.247) 11.232 9.894 ( 2.686 4.437 -0.761) 5.242 9.968 ( 6.300 -3.351 -6.078) 9.373 10.142 ( -1.455 5.218 -0.238) 5.422 10.224 ( -4.914 1.451 2.735) 5.808 10.316 ( 1.632 -4.169 1.109) 4.612 10.331 ( -3.706 0.419 1.821) 4.151 10.464 ( 1.346 6.169 1.091) 6.407 10.501 ( 6.913 -2.051 -11.704) 13.747 10.656 ( -2.400 -1.657 3.515) 4.567 10.782 ( -0.387 4.774 4.336) 6.461 10.899 ( -0.727 -2.776 3.520) 4.541 10.959 ( -4.484 -4.799 6.846) 9.487 11.045 ( -0.805 2.241 -3.347) 4.107 11.138 ( 2.791 0.074 -1.168) 3.027 11.168 ( 0.709 -7.727 4.397) 8.919 11.256 ( -0.709 -5.501 -5.701) 7.954 11.389 ( -5.987 4.532 2.868) 8.038 11.551 ( -3.208 0.013 6.795) 7.514 11.591 ( -0.409 0.405 3.004) 3.058 11.602 ( -1.642 2.626 6.505) 7.205 11.675 ( 1.784 0.250 -3.772) 4.180 11.768 ( 4.493 2.397 1.416) 5.286 11.880 ( -3.455 -4.181 0.262) 5.430 11.942 ( -5.537 -1.149 4.181) 7.032 12.098 ( 4.841 -0.861 -2.153) 5.368 12.263 ( -0.476 0.908 4.786) 4.894 12.295 ( 0.430 -1.588 -4.208) 4.518 12.388 ( 3.888 -5.302 -4.607) 8.028 12.445 ( -1.866 -1.477 1.233) 2.680 12.489 ( -0.195 4.710 -4.726) 6.675 12.603 ( -1.438 2.974 2.745) 4.295 12.631 ( -1.740 -0.726 3.775) 4.220 12.784 ( -8.278 -7.973 -2.474) 11.757 12.915 ( -2.122 -5.578 -5.417) 8.060 13.517 ( 4.452 3.740 -1.671) 6.050 13.558 ( 3.573 4.518 -4.215) 7.138 14.072 ( -5.834 -2.869 7.436) 9.877 14.128 ( -4.797 -3.118 0.814) 5.779 14.398 ( 0.914 3.958 1.819) 4.451 14.440 ( 3.167 -0.835 4.665) 5.700 14.513 ( 3.720 2.212 -3.953) 5.862 14.635 ( 0.082 -2.789 2.090) 3.486 14.830 ( 0.462 3.426 4.098) 5.361 14.876 ( 1.057 0.774 -6.215) 6.352 14.980 ( -1.122 -0.165 -3.503) 3.682 15.009 ( -1.238 -4.892 0.612) 5.083 15.657 ( 1.923 3.684 4.665) 6.247 15.885 ( 2.648 -3.072 -5.460) 6.801 16.070 ( -0.861 6.161 -7.384) 9.655 16.363 ( -6.238 -8.581 12.202) 16.169 16.771 ( 5.166 7.748 9.762) 13.491 17.053 ( 2.741 -2.462 2.252) 4.318 17.179 ( -2.958 3.388 3.718) 5.835 17.353 ( -0.943 -1.914 -2.431) 3.235 17.590 ( 0.853 1.741 -2.027) 2.805 17.638 ( 1.780 1.258 0.320) 2.203 17.646 ( 0.183 -0.752 -5.929) 5.979 17.765 ( -2.489 -3.038 -0.772) 4.002 18.035 ( 1.542 1.817 -4.452) 5.049 18.164 ( 0.823 -3.125 0.920) 3.360 18.295 ( -3.085 0.932 2.659) 4.178 18.376 ( -0.956 -1.600 1.102) 2.165 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 2.748 6.292 7.231) 9.972 1.892 ( 3.509 -12.595 -9.064) 15.910 2.008 ( -0.293 7.521 14.071) 15.958 2.031 ( 0.857 -10.669 -2.018) 10.892 2.399 ( -8.918 2.080 -1.882) 9.349 2.452 ( -6.651 -2.036 1.346) 7.084 2.589 ( -15.279 -0.759 -2.739) 15.541 2.596 ( -16.302 1.905 0.835) 16.435 2.917 ( 7.259 4.741 -2.378) 8.991 2.962 ( 5.243 -0.827 -1.779) 5.598 3.063 ( 6.518 1.716 -3.037) 7.393 3.115 ( 5.094 2.705 0.343) 5.777 3.154 ( 8.739 0.878 1.253) 8.872 3.174 ( 4.148 -1.682 -1.636) 4.766 3.246 ( 8.353 3.741 -1.217) 9.234 3.332 ( 5.105 -7.971 0.912) 9.509 3.498 ( -0.797 5.992 0.071) 6.045 3.539 ( 0.061 5.464 1.756) 5.740 3.595 ( 0.867 -3.833 1.172) 4.101 3.614 ( 0.175 -6.021 -0.590) 6.053 3.632 ( 1.610 1.175 1.652) 2.589 3.666 ( 1.689 -0.268 -1.916) 2.568 3.743 ( 0.349 4.195 -3.906) 5.742 3.801 ( -1.359 -3.738 -3.520) 5.311 3.832 ( 1.047 3.303 6.706) 7.548 3.919 ( 2.453 5.218 -6.073) 8.375 3.978 ( 0.506 -3.141 2.702) 4.174 4.031 ( 3.455 -1.825 -1.452) 4.168 4.093 ( 2.671 13.307 -13.058) 18.834 4.359 ( 1.390 -3.849 3.171) 5.177 4.475 ( -1.945 -8.557 10.283) 13.518 4.556 ( -0.247 -8.978 11.163) 14.328 4.707 ( -14.986 9.006 -4.383) 18.025 4.824 ( -5.549 -11.687 -4.457) 13.684 4.867 ( -12.847 6.576 1.177) 14.480 5.056 ( -14.202 -6.088 7.802) 17.310 5.360 ( 12.619 5.277 -3.813) 14.199 5.435 ( 10.137 -1.222 -0.596) 10.228 5.681 ( -2.729 5.626 -0.082) 6.254 5.774 ( 2.214 -4.369 0.444) 4.918 5.804 ( 1.622 0.581 -3.983) 4.340 5.912 ( 1.925 -4.209 3.900) 6.053 6.033 ( -1.011 4.461 -4.076) 6.126 6.061 ( -1.126 4.106 -0.005) 4.257 6.119 ( -0.097 -0.396 -1.044) 1.121 6.153 ( 0.798 0.522 2.152) 2.354 6.252 ( 0.837 -1.268 -4.089) 4.362 6.321 ( -0.774 -1.240 3.492) 3.786 8.856 ( 7.163 0.892 -9.561) 11.980 8.922 ( 8.085 5.990 4.897) 11.191 9.221 ( -0.590 -3.717 -9.432) 10.155 9.253 ( 1.484 5.459 5.994) 8.242 9.443 ( -2.256 5.431 -2.900) 6.557 9.503 ( 0.419 5.378 -4.512) 7.032 9.516 ( -0.326 0.272 -3.460) 3.486 9.611 ( -0.054 -1.786 -1.291) 2.204 9.776 ( 5.518 4.616 -2.272) 7.545 9.826 ( 7.067 -2.649 -2.792) 8.047 9.974 ( 2.832 8.389 -3.114) 9.386 10.023 ( 4.274 12.053 0.137) 12.789 10.110 ( 2.133 -4.755 -6.569) 8.386 10.190 ( 2.638 -5.285 1.236) 6.035 10.278 ( -0.084 5.946 -0.324) 5.955 10.350 ( -7.700 7.352 -9.629) 14.355 10.472 ( 1.804 -1.368 7.194) 7.541 10.501 ( -5.893 -0.742 0.413) 5.953 10.729 ( 7.368 -0.220 3.038) 7.973 10.824 ( 0.160 -13.157 -3.625) 13.648 10.872 ( -3.254 -1.983 1.522) 4.103 10.928 ( 4.731 -1.473 -1.757) 5.258 10.987 ( -5.491 -1.362 5.442) 7.850 11.087 ( 0.045 -1.695 7.753) 7.937 11.162 ( -2.265 3.297 -0.942) 4.110 11.260 ( -2.532 -4.386 5.773) 7.679 11.479 ( -8.211 4.488 -4.720) 10.481 11.574 ( -1.061 1.281 -0.925) 1.904 11.592 ( -3.033 -4.606 1.248) 5.655 11.633 ( -1.694 -1.016 3.153) 3.720 11.686 ( 0.007 0.056 -3.642) 3.642 11.753 ( -0.909 0.192 4.995) 5.081 11.961 ( 1.739 -4.625 0.517) 4.968 11.970 ( 0.287 -2.300 2.732) 3.583 12.105 ( 1.742 5.066 5.145) 7.428 12.137 ( 5.137 -6.641 -3.182) 8.979 12.291 ( 0.270 0.760 -2.559) 2.684 12.346 ( 1.092 1.053 3.130) 3.478 12.448 ( -1.951 0.724 -3.862) 4.387 12.511 ( -1.608 3.349 1.282) 3.930 12.589 ( -6.479 -2.613 -1.978) 7.260 12.684 ( -3.099 -2.521 6.193) 7.370 12.764 ( -1.101 -5.197 -4.715) 7.103 12.785 ( -1.752 2.451 5.374) 6.161 13.524 ( 3.441 4.185 -6.544) 8.496 13.575 ( 3.365 3.387 -0.186) 4.778 14.094 ( -5.795 -4.140 1.637) 7.308 14.117 ( -7.813 -3.201 5.431) 10.040 14.400 ( 5.274 0.542 -4.542) 6.981 14.486 ( 0.837 0.184 3.293) 3.403 14.541 ( 2.892 1.566 0.983) 3.432 14.613 ( 0.390 -4.083 1.782) 4.472 14.844 ( 1.015 5.083 -3.979) 6.535 14.909 ( -0.168 0.231 -1.637) 1.662 14.925 ( 0.848 -0.745 0.255) 1.157 14.970 ( -0.720 -1.901 2.608) 3.307 15.760 ( 3.167 -3.978 -5.244) 7.305 15.787 ( 1.953 3.876 5.720) 7.180 16.073 ( -2.615 9.718 -8.627) 13.256 16.369 ( -4.746 -12.963 10.664) 17.444 16.970 ( 3.877 3.909 5.113) 7.514 16.998 ( 2.518 -6.289 -1.675) 6.979 17.248 ( -3.408 2.049 -1.819) 4.372 17.297 ( -0.267 -1.875 1.187) 2.235 17.579 ( 0.883 1.063 -3.679) 3.930 17.594 ( 0.323 2.987 -1.296) 3.272 17.677 ( 0.455 2.559 1.592) 3.048 17.717 ( -1.170 -2.765 -0.374) 3.025 18.027 ( 1.850 5.125 -3.882) 6.690 18.131 ( 1.234 -4.448 2.860) 5.430 18.324 ( -4.022 0.421 -0.496) 4.074 18.374 ( -1.116 -2.470 3.032) 4.067 ======================= Grid point 12 (8/24) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 5.723 -19.522 -15.181) 25.383 1.507 ( 6.529 -20.120 -13.075) 24.868 2.214 ( 0.574 6.709 12.494) 14.193 2.393 ( -8.124 -1.161 -2.351) 8.536 2.417 ( -1.386 -2.190 7.223) 7.673 2.531 ( -5.708 2.570 4.910) 7.956 2.609 ( -3.784 -5.310 -1.593) 6.712 2.667 ( -3.511 -1.389 -2.002) 4.274 2.705 ( -7.878 6.003 3.080) 10.372 2.880 ( 4.050 0.130 -4.570) 6.108 3.003 ( 4.906 2.047 -2.940) 6.075 3.034 ( 4.651 1.163 0.209) 4.799 3.163 ( 2.116 3.605 -2.355) 4.798 3.218 ( 3.857 -0.008 -4.500) 5.926 3.248 ( 5.521 -1.773 1.386) 5.962 3.338 ( 4.719 4.365 -3.124) 7.147 3.398 ( 1.359 -7.119 -0.441) 7.261 3.424 ( 2.494 -1.048 -4.421) 5.183 3.509 ( 0.871 -8.956 0.441) 9.009 3.613 ( -0.125 6.105 -0.234) 6.111 3.630 ( 1.807 -3.336 -0.306) 3.807 3.735 ( -2.735 3.160 1.792) 4.547 3.809 ( -0.357 10.210 -4.861) 11.314 3.896 ( -5.316 1.521 4.920) 7.401 3.926 ( 2.506 10.014 -5.452) 11.674 3.992 ( 1.790 4.758 -5.119) 7.214 4.017 ( -2.852 -6.293 10.108) 12.244 4.141 ( 3.924 15.377 -5.965) 16.954 4.193 ( 7.944 5.025 10.219) 13.885 4.398 ( 2.057 -3.963 12.975) 13.722 4.456 ( -5.867 -1.661 6.349) 8.803 4.556 ( -4.467 -10.961 -5.129) 12.900 4.674 ( 4.950 -3.201 14.707) 15.845 4.766 ( -16.547 7.448 -7.769) 19.739 4.907 ( -10.554 -0.540 -1.004) 10.615 5.117 ( -12.667 -1.961 7.983) 15.101 5.392 ( 6.856 2.168 -2.378) 7.574 5.414 ( 10.571 3.458 -1.935) 11.290 5.620 ( 1.082 -1.135 -10.648) 10.763 5.684 ( 3.042 -4.317 -4.372) 6.856 5.706 ( 1.032 -5.997 0.980) 6.164 5.849 ( 2.831 -7.968 0.300) 8.461 5.958 ( 0.147 -5.585 -7.049) 8.995 6.015 ( 0.345 -2.427 -1.524) 2.886 6.114 ( 3.383 -7.654 -3.845) 9.209 6.259 ( -1.690 13.383 1.182) 13.541 6.331 ( -1.786 6.977 8.063) 10.811 6.414 ( -2.776 4.182 4.776) 6.929 8.766 ( 8.852 1.301 -4.274) 9.915 8.964 ( 3.595 3.132 -12.495) 13.374 9.197 ( -0.421 0.383 11.834) 11.847 9.406 ( -2.420 5.213 -2.089) 6.116 9.456 ( -0.051 8.544 -0.592) 8.565 9.520 ( 0.383 0.853 1.610) 1.862 9.586 ( 0.719 9.306 0.905) 9.377 9.637 ( 2.401 7.090 -0.103) 7.486 9.706 ( 2.341 -1.997 -3.300) 4.512 9.800 ( 7.398 0.830 -6.503) 9.885 9.954 ( -1.588 1.854 -3.215) 4.037 10.020 ( 3.141 -3.325 -0.038) 4.575 10.125 ( 3.323 4.060 2.012) 5.619 10.228 ( -5.467 1.200 -5.642) 7.948 10.299 ( -8.406 1.644 -1.947) 8.784 10.358 ( 2.301 -1.101 2.106) 3.308 10.445 ( 1.095 -3.966 1.277) 4.308 10.571 ( 1.598 0.308 -2.447) 2.939 10.594 ( 5.415 0.934 0.002) 5.495 10.728 ( 4.044 3.124 -4.238) 6.639 10.893 ( 1.471 -4.185 4.343) 6.208 10.908 ( -3.535 -0.961 1.419) 3.928 11.037 ( -3.401 -0.908 3.208) 4.762 11.177 ( 2.286 -5.899 4.073) 7.524 11.209 ( 1.117 0.500 -2.669) 2.936 11.289 ( -5.081 3.719 7.951) 10.142 11.392 ( -7.430 -2.849 -3.372) 8.643 11.522 ( -0.628 -4.612 -1.006) 4.762 11.545 ( 1.796 -5.181 -1.713) 5.745 11.635 ( -2.672 -5.295 -1.123) 6.036 11.699 ( -1.011 4.225 0.594) 4.385 11.796 ( 2.377 -6.783 -4.517) 8.489 11.859 ( 0.622 1.206 4.988) 5.170 11.911 ( -5.240 -0.299 1.819) 5.555 12.127 ( 3.785 -0.237 0.196) 3.797 12.226 ( -0.018 -0.086 1.227) 1.230 12.330 ( 1.148 4.329 2.981) 5.380 12.390 ( -0.058 1.963 -2.445) 3.136 12.396 ( 2.190 -0.916 3.128) 3.926 12.549 ( -3.749 0.805 -2.291) 4.467 12.572 ( -0.378 1.181 -0.340) 1.286 12.631 ( -0.010 -4.419 -1.373) 4.627 12.781 ( -8.227 2.335 8.249) 11.882 12.917 ( -2.281 4.998 5.364) 7.678 13.493 ( 5.520 3.149 -4.281) 7.662 13.596 ( 1.231 2.351 -3.718) 4.568 14.055 ( -4.251 -6.250 2.805) 8.063 14.141 ( -6.675 -2.035 3.406) 7.765 14.345 ( 6.067 -0.308 -3.208) 6.870 14.479 ( -0.125 -5.455 -0.549) 5.484 14.546 ( 1.259 3.651 -3.454) 5.181 14.612 ( 1.583 -2.287 4.452) 5.250 14.824 ( 0.988 -3.442 -3.416) 4.949 14.897 ( -0.489 6.719 -1.944) 7.011 14.948 ( 0.783 0.974 2.671) 2.949 15.024 ( -1.928 0.829 3.453) 4.040 15.643 ( 3.034 -3.458 -3.620) 5.854 15.904 ( 1.185 3.844 3.271) 5.185 16.091 ( -2.616 8.929 -7.456) 11.923 16.322 ( -2.412 -12.620 8.848) 15.601 16.794 ( 2.793 -11.443 -7.196) 13.803 17.050 ( 3.084 -1.395 2.931) 4.478 17.176 ( -2.714 -3.833 -3.692) 5.974 17.348 ( -0.498 2.872 1.830) 3.441 17.569 ( 2.308 2.429 -1.681) 3.749 17.650 ( -0.150 5.634 0.517) 5.660 17.672 ( -0.624 -1.805 -1.479) 2.416 17.749 ( -1.371 2.098 3.477) 4.286 18.053 ( -0.028 4.553 -2.328) 5.114 18.138 ( 2.562 -0.991 3.403) 4.374 18.296 ( -2.529 -2.535 -0.774) 3.663 18.384 ( -1.859 -1.425 1.742) 2.919 ======================= Grid point 17 (9/24) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 8.013 6.879 15.685) 18.909 1.874 ( 6.129 8.094 17.526) 20.255 2.138 ( -6.600 -4.733 -4.726) 9.396 2.183 ( -1.515 -8.942 -3.932) 9.885 2.292 ( -12.714 -4.800 -6.060) 14.880 2.331 ( -8.313 -10.634 -8.019) 15.700 2.444 ( -4.430 -6.084 2.976) 8.093 2.491 ( -7.978 -7.038 -2.905) 11.028 2.934 ( 6.836 5.978 -0.952) 9.131 3.013 ( 2.619 4.083 -2.971) 5.688 3.056 ( 1.914 2.253 -4.030) 4.998 3.107 ( 8.878 7.208 5.493) 12.687 3.186 ( 2.843 3.241 2.683) 5.078 3.273 ( 3.916 6.069 1.923) 7.474 3.325 ( 7.626 3.991 -4.850) 9.880 3.419 ( 0.234 5.312 3.009) 6.109 3.458 ( 5.421 3.432 2.614) 6.928 3.500 ( 2.979 1.552 -1.731) 3.779 3.542 ( 3.830 3.390 7.923) 9.430 3.640 ( -1.295 1.061 1.750) 2.422 3.669 ( 3.386 -0.560 -4.678) 5.802 3.692 ( -2.642 -1.829 -0.570) 3.264 3.728 ( -2.384 -2.272 4.874) 5.882 3.812 ( -1.811 -0.821 1.502) 2.492 3.868 ( 4.887 6.682 -7.852) 11.410 3.941 ( 9.264 3.705 -9.546) 13.809 3.997 ( 2.338 6.628 -11.209) 13.230 4.049 ( -3.024 -5.407 4.335) 7.561 4.210 ( -17.322 8.652 -12.169) 22.869 4.242 ( 8.626 -16.065 -13.793) 22.863 4.433 ( -3.371 -5.331 4.636) 7.828 4.550 ( -4.609 0.153 11.796) 12.665 4.677 ( -2.748 -6.054 10.573) 12.489 4.733 ( -5.997 -8.112 4.105) 10.891 4.826 ( -11.183 -6.303 3.557) 13.321 4.992 ( -10.346 -11.873 6.431) 17.010 5.435 ( 7.284 5.983 -4.065) 10.265 5.537 ( 2.087 9.179 -0.746) 9.443 5.599 ( 7.590 -1.068 -1.889) 7.894 5.771 ( 3.578 6.361 -1.582) 7.467 5.829 ( -2.737 -0.279 7.745) 8.219 5.954 ( 0.471 -0.709 1.794) 1.985 6.003 ( 3.682 -1.660 -1.934) 4.478 6.012 ( -1.115 2.516 -1.573) 3.170 6.099 ( 2.248 1.865 -3.548) 4.596 6.192 ( -3.074 -2.814 -6.903) 8.063 6.250 ( 1.094 2.137 5.093) 5.630 6.338 ( -2.459 -2.910 -1.400) 4.058 8.871 ( 7.363 9.991 -4.772) 13.297 9.007 ( 11.641 5.760 -0.266) 12.991 9.179 ( -3.783 3.822 -7.079) 8.890 9.304 ( 6.982 -3.443 -1.419) 7.913 9.354 ( -3.072 2.720 -5.457) 6.828 9.426 ( 0.155 -0.085 -9.811) 9.813 9.545 ( 1.725 1.790 0.723) 2.589 9.608 ( -1.506 0.003 -2.186) 2.654 9.787 ( 7.395 7.095 -3.058) 10.694 9.899 ( 7.202 12.144 -3.860) 14.637 9.933 ( 9.697 6.112 -5.180) 12.579 10.068 ( 11.924 -2.884 -1.858) 12.408 10.105 ( 0.721 4.487 -5.335) 7.009 10.164 ( -4.829 5.031 -5.841) 9.097 10.227 ( 0.538 1.358 -1.441) 2.052 10.337 ( -6.789 1.005 -2.046) 7.162 10.363 ( 1.857 -8.719 -3.078) 9.431 10.607 ( 6.695 0.371 8.840) 11.095 10.745 ( -5.418 5.308 6.080) 9.721 10.848 ( 0.712 1.627 4.852) 5.167 10.881 ( -1.277 -2.164 0.194) 2.520 10.928 ( -5.649 -7.029 -4.098) 9.905 11.005 ( -7.693 -5.884 9.157) 13.329 11.116 ( -0.292 0.259 -1.297) 1.354 11.185 ( 5.648 -1.272 -5.977) 8.321 11.288 ( -7.045 -7.148 9.910) 14.104 11.317 ( -4.838 -2.792 -0.330) 5.595 11.554 ( 0.050 -0.435 1.797) 1.850 11.606 ( -3.735 -1.145 -0.063) 3.907 11.622 ( -1.824 -4.193 3.043) 5.492 11.668 ( 0.108 2.232 2.550) 3.390 11.764 ( -3.275 -5.303 -2.917) 6.881 11.967 ( 3.996 3.109 8.155) 9.598 12.021 ( 0.257 3.960 9.302) 10.113 12.156 ( 4.921 -2.022 -2.292) 5.793 12.200 ( -3.069 0.767 -2.448) 4.000 12.263 ( -3.005 -0.485 -3.609) 4.721 12.343 ( -0.560 -1.174 -5.769) 5.914 12.432 ( 2.562 1.525 -4.341) 5.267 12.461 ( -1.136 -2.081 5.596) 6.077 12.551 ( -5.723 -4.038 0.370) 7.014 12.697 ( 0.628 -2.396 6.401) 6.863 12.729 ( -4.834 -1.339 4.115) 6.488 12.808 ( -4.191 -5.134 -3.194) 7.356 13.507 ( 5.827 6.434 -6.477) 10.831 13.587 ( 4.414 3.454 -3.274) 6.491 14.073 ( -6.884 -5.700 6.372) 10.977 14.084 ( -5.918 -6.914 4.284) 10.059 14.431 ( 2.372 4.550 0.196) 5.135 14.479 ( 2.806 0.910 -3.509) 4.584 14.582 ( 1.040 -0.368 5.147) 5.264 14.640 ( -2.617 -1.440 1.106) 3.186 14.818 ( 2.980 2.556 -5.741) 6.955 14.888 ( 1.413 2.080 1.416) 2.886 14.944 ( 0.143 -0.073 0.082) 0.181 14.984 ( -2.151 -2.143 -0.704) 3.116 15.761 ( 3.481 5.123 4.678) 7.762 15.860 ( 2.184 -0.251 -4.421) 4.938 15.953 ( 0.564 0.919 -7.807) 7.881 16.417 ( -9.670 -8.870 11.946) 17.746 16.983 ( 5.453 3.940 8.752) 11.039 17.099 ( -0.983 0.453 0.083) 1.085 17.159 ( -0.763 -1.149 -2.624) 2.964 17.315 ( -1.893 -1.679 0.856) 2.671 17.563 ( 1.703 2.514 -2.902) 4.200 17.579 ( 1.360 0.889 -4.515) 4.799 17.682 ( 1.576 -0.454 1.269) 2.074 17.715 ( -2.381 -0.725 -0.941) 2.661 18.008 ( 4.007 3.596 -5.216) 7.496 18.190 ( -1.265 -0.283 3.668) 3.891 18.265 ( -2.721 -3.249 -0.219) 4.243 18.389 ( -2.620 -2.740 3.476) 5.144 ======================= Grid point 64 (10/24) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 14.266 14.266 14.266) 24.710 1.396 ( 14.266 14.266 14.266) 24.710 2.276 ( -4.894 -4.894 -4.894) 8.477 2.317 ( 18.635 18.635 18.635) 32.276 2.391 ( -5.360 -5.360 -5.360) 9.283 2.391 ( -5.360 -5.360 -5.360) 9.283 2.636 ( -3.326 -3.326 -3.326) 5.762 2.666 ( -10.441 -10.441 -10.441) 18.084 2.666 ( -10.441 -10.441 -10.441) 18.084 2.914 ( 4.776 4.776 4.776) 8.272 3.060 ( 1.312 1.312 1.312) 2.273 3.060 ( 1.312 1.312 1.312) 2.273 3.208 ( 0.181 0.181 0.181) 0.314 3.254 ( 2.302 2.302 2.302) 3.988 3.254 ( 2.302 2.302 2.302) 3.988 3.366 ( 4.632 4.632 4.632) 8.022 3.366 ( 4.632 4.632 4.632) 8.022 3.407 ( 6.915 6.915 6.915) 11.977 3.519 ( -1.593 -1.593 -1.593) 2.758 3.667 ( -1.466 -1.466 -1.466) 2.539 3.667 ( -1.466 -1.466 -1.466) 2.539 3.750 ( -3.389 -3.389 -3.389) 5.870 3.871 ( -2.454 -2.454 -2.454) 4.251 3.871 ( -2.454 -2.454 -2.454) 4.251 3.894 ( -3.482 -3.482 -3.482) 6.031 4.059 ( 3.558 3.558 3.558) 6.162 4.126 ( -0.601 -0.601 -0.601) 1.042 4.126 ( -0.601 -0.601 -0.601) 1.042 4.325 ( 1.835 1.835 1.835) 3.178 4.325 ( 1.835 1.835 1.835) 3.178 4.516 ( -3.199 -3.199 -3.199) 5.540 4.545 ( -2.294 -2.294 -2.294) 3.974 4.545 ( -2.294 -2.294 -2.294) 3.974 4.829 ( -7.222 -7.222 -7.222) 12.509 4.829 ( -7.222 -7.222 -7.222) 12.509 4.841 ( -7.598 -7.598 -7.598) 13.161 5.445 ( 2.746 2.746 2.746) 4.757 5.588 ( 2.083 2.083 2.083) 3.608 5.599 ( 3.166 3.166 3.166) 5.484 5.599 ( 3.166 3.166 3.166) 5.484 5.775 ( 4.231 4.231 4.231) 7.328 5.775 ( 4.231 4.231 4.231) 7.328 5.875 ( 3.998 3.998 3.998) 6.924 6.052 ( 4.811 4.811 4.811) 8.333 6.052 ( 4.811 4.811 4.811) 8.333 6.349 ( -6.776 -6.776 -6.776) 11.737 6.394 ( -4.670 -4.670 -4.670) 8.088 6.394 ( -4.670 -4.670 -4.670) 8.088 8.925 ( 4.078 4.078 4.078) 7.063 8.925 ( 4.078 4.078 4.078) 7.063 9.224 ( -1.923 -1.923 -1.923) 3.330 9.457 ( -1.330 -1.330 -1.330) 2.304 9.457 ( -1.330 -1.330 -1.330) 2.304 9.569 ( -5.502 -5.502 -5.502) 9.529 9.676 ( -4.098 -4.098 -4.098) 7.097 9.676 ( -4.098 -4.098 -4.098) 7.097 9.727 ( 5.553 5.553 5.553) 9.619 9.916 ( 6.471 6.471 6.471) 11.208 9.959 ( 2.150 2.150 2.150) 3.724 9.959 ( 2.150 2.150 2.150) 3.724 10.168 ( -0.640 -0.640 -0.640) 1.108 10.168 ( -0.640 -0.640 -0.640) 1.108 10.305 ( 1.502 1.502 1.502) 2.601 10.305 ( 1.502 1.502 1.502) 2.601 10.452 ( -0.094 -0.094 -0.094) 0.162 10.536 ( 1.216 1.216 1.216) 2.106 10.772 ( 3.868 3.868 3.868) 6.699 10.811 ( -1.653 -1.653 -1.653) 2.864 10.811 ( -1.653 -1.653 -1.653) 2.864 10.913 ( -3.215 -3.215 -3.215) 5.568 10.913 ( -3.215 -3.215 -3.215) 5.568 11.123 ( -0.706 -0.706 -0.706) 1.224 11.266 ( 3.508 3.508 3.508) 6.076 11.266 ( 3.508 3.508 3.508) 6.076 11.345 ( -9.735 -9.735 -9.735) 16.862 11.438 ( -0.244 -0.244 -0.244) 0.423 11.544 ( 3.640 3.640 3.640) 6.304 11.544 ( 3.640 3.640 3.640) 6.304 11.748 ( 1.230 1.230 1.230) 2.131 11.748 ( 1.230 1.230 1.230) 2.131 11.871 ( -2.817 -2.817 -2.817) 4.880 11.871 ( -2.817 -2.817 -2.817) 4.880 12.192 ( 2.126 2.126 2.126) 3.682 12.192 ( 2.126 2.126 2.126) 3.682 12.331 ( -1.172 -1.172 -1.172) 2.030 12.439 ( -0.608 -0.608 -0.608) 1.052 12.439 ( -0.608 -0.608 -0.608) 1.052 12.560 ( -0.766 -0.766 -0.766) 1.326 12.574 ( 0.399 0.399 0.399) 0.691 12.574 ( 0.399 0.399 0.399) 0.691 12.704 ( -9.293 -9.293 -9.293) 16.097 12.935 ( -4.916 -4.916 -4.916) 8.515 13.600 ( 2.124 2.124 2.124) 3.679 13.600 ( 2.124 2.124 2.124) 3.679 13.957 ( -0.703 -0.703 -0.703) 1.218 14.072 ( -3.372 -3.372 -3.372) 5.840 14.412 ( 2.962 2.962 2.962) 5.131 14.412 ( 2.962 2.962 2.962) 5.131 14.604 ( -0.184 -0.184 -0.184) 0.319 14.604 ( -0.184 -0.184 -0.184) 0.319 14.797 ( 3.430 3.430 3.430) 5.942 14.944 ( -0.918 -0.918 -0.918) 1.590 14.989 ( -2.093 -2.093 -2.093) 3.625 14.989 ( -2.093 -2.093 -2.093) 3.625 15.641 ( 3.264 3.264 3.264) 5.654 15.973 ( -0.740 -0.740 -0.740) 1.282 16.157 ( -1.380 -1.380 -1.380) 2.391 16.157 ( -1.380 -1.380 -1.380) 2.391 16.733 ( 8.259 8.259 8.259) 14.306 17.092 ( 2.037 2.037 2.037) 3.528 17.092 ( 2.037 2.037 2.037) 3.528 17.365 ( -2.104 -2.104 -2.104) 3.645 17.630 ( 0.443 0.443 0.443) 0.767 17.630 ( 0.443 0.443 0.443) 0.767 17.722 ( -2.369 -2.369 -2.369) 4.104 17.722 ( -2.369 -2.369 -2.369) 4.104 18.073 ( -0.324 -0.324 -0.324) 0.562 18.215 ( 0.150 0.150 0.150) 0.261 18.215 ( 0.150 0.150 0.150) 0.261 18.353 ( -1.416 -1.416 -1.416) 2.453 ======================= Grid point 65 (11/24) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 8.104 13.185 11.826) 19.478 1.793 ( 6.220 13.801 15.468) 21.643 2.083 ( 3.074 -9.205 -9.348) 13.475 2.185 ( -2.622 -10.388 -12.726) 16.635 2.288 ( -8.819 -4.314 0.212) 9.820 2.360 ( -9.593 -0.622 -2.339) 9.894 2.368 ( -13.473 -4.955 -6.153) 15.618 2.447 ( -14.010 -6.128 -5.513) 16.255 2.981 ( 6.957 5.810 5.383) 10.542 3.057 ( 3.904 -1.727 -0.854) 4.353 3.113 ( 7.875 8.895 9.212) 15.033 3.115 ( 6.340 9.298 7.954) 13.781 3.179 ( 0.117 -2.040 -2.181) 2.989 3.297 ( 4.465 -2.321 3.038) 5.878 3.341 ( 4.076 5.392 0.672) 6.793 3.433 ( 7.238 -3.188 -2.229) 8.217 3.467 ( 3.198 6.036 3.175) 7.532 3.522 ( -0.812 2.199 4.030) 4.662 3.575 ( 6.762 4.211 1.098) 8.041 3.616 ( -0.918 -4.499 1.923) 4.978 3.648 ( -1.753 1.995 -1.024) 2.846 3.692 ( 1.288 -1.508 -0.815) 2.144 3.762 ( 1.108 -0.869 -0.618) 1.538 3.851 ( -2.181 7.785 -7.542) 11.057 3.867 ( -2.615 -7.613 6.796) 10.534 4.041 ( 8.580 -9.228 -5.887) 13.908 4.068 ( 6.800 4.213 -4.535) 9.195 4.144 ( 8.071 -13.820 -5.165) 16.817 4.268 ( -0.841 7.279 -1.327) 7.446 4.314 ( 4.665 -3.676 3.781) 7.041 4.409 ( 0.424 -1.767 0.586) 1.910 4.491 ( -1.641 -3.301 -10.031) 10.687 4.551 ( -10.737 8.266 1.988) 13.696 4.646 ( -17.013 -5.205 6.020) 18.783 4.702 ( -13.773 -3.586 -1.801) 14.345 4.767 ( -16.046 -1.029 -5.708) 17.062 5.517 ( 6.249 2.794 1.750) 7.065 5.567 ( 8.839 -3.124 0.272) 9.379 5.676 ( -0.156 7.791 -2.180) 8.091 5.714 ( -1.977 -2.360 5.222) 6.062 5.859 ( 4.594 2.755 4.938) 7.286 5.891 ( 2.904 2.842 1.388) 4.294 5.984 ( -1.600 3.681 3.030) 5.029 6.118 ( 4.135 2.687 0.278) 4.939 6.132 ( -2.027 -7.212 -4.324) 8.650 6.188 ( -0.680 0.995 -0.740) 1.414 6.261 ( 0.041 -2.884 -0.679) 2.963 6.311 ( -2.873 -2.086 -3.065) 4.690 8.982 ( 11.720 2.393 5.016) 12.971 9.100 ( 4.753 4.270 -5.806) 8.633 9.159 ( 3.669 -1.008 7.860) 8.732 9.358 ( 0.975 -5.706 -8.615) 10.380 9.445 ( -3.046 0.616 0.535) 3.153 9.492 ( -2.604 -0.203 1.277) 2.907 9.547 ( -3.686 -3.225 -2.231) 5.382 9.584 ( -3.615 -2.528 -3.159) 5.426 9.879 ( 10.624 4.914 5.065) 12.754 10.000 ( 10.238 -5.526 -0.608) 11.650 10.044 ( 6.291 6.943 4.184) 10.261 10.082 ( 6.646 4.641 2.087) 8.370 10.147 ( 5.082 5.788 -1.084) 7.779 10.254 ( 1.214 -6.108 4.037) 7.421 10.296 ( -3.226 0.954 2.410) 4.138 10.334 ( -0.213 5.244 0.032) 5.249 10.401 ( -5.617 -1.759 -0.781) 5.938 10.557 ( 6.190 -6.244 -11.836) 14.744 10.673 ( 0.652 1.610 7.094) 7.304 10.799 ( -4.612 -2.833 -0.619) 5.448 10.825 ( -4.689 0.577 -0.494) 4.750 10.868 ( -0.183 -2.600 0.010) 2.606 10.949 ( -9.072 5.240 0.947) 10.519 11.058 ( -9.324 -5.818 -3.728) 11.605 11.146 ( -1.729 0.384 -1.128) 2.100 11.226 ( 8.386 -3.323 -4.881) 10.257 11.403 ( -4.122 4.295 4.781) 7.635 11.468 ( -6.940 0.602 1.284) 7.083 11.580 ( -1.873 -0.738 -0.112) 2.017 11.582 ( -0.817 0.060 -0.691) 1.072 11.682 ( -0.959 -1.542 -0.974) 2.061 11.734 ( -5.902 -3.103 -3.746) 7.649 11.943 ( 7.901 7.261 5.637) 12.121 11.967 ( 4.751 4.748 6.976) 9.684 12.173 ( 6.865 -0.733 -2.964) 7.513 12.246 ( 2.653 -5.898 -1.957) 6.756 12.305 ( -1.255 3.229 -0.206) 3.471 12.371 ( 0.050 -2.818 -2.961) 4.088 12.408 ( -2.566 -0.946 1.253) 3.008 12.475 ( -7.667 -4.179 -3.942) 9.580 12.565 ( -1.755 1.089 -0.383) 2.101 12.578 ( -1.059 -0.075 -0.567) 1.204 12.667 ( -4.544 3.230 4.512) 7.172 12.795 ( -4.409 -4.930 -5.241) 8.439 13.627 ( 6.334 0.296 1.962) 6.637 13.648 ( 4.362 1.128 -0.817) 4.579 13.953 ( -7.498 0.208 0.672) 7.530 13.988 ( -8.358 -2.157 -2.405) 8.961 14.470 ( 4.234 0.870 3.352) 5.470 14.497 ( 2.362 2.481 0.127) 3.427 14.578 ( 1.162 1.058 -1.450) 2.138 14.601 ( 0.108 -2.014 0.380) 2.053 14.889 ( 1.600 2.397 2.846) 4.051 14.914 ( 1.237 1.179 -2.766) 3.251 14.931 ( -0.132 -3.728 1.632) 4.072 14.956 ( -1.532 -0.374 -2.221) 2.724 15.757 ( 4.686 4.742 5.248) 8.484 15.897 ( 5.910 -4.269 -4.910) 8.789 16.123 ( -6.308 2.546 -1.001) 6.876 16.155 ( -6.301 -2.828 0.984) 6.976 16.953 ( 5.713 7.254 6.807) 11.471 17.083 ( 5.226 -2.182 -1.928) 5.983 17.193 ( -2.727 3.520 3.564) 5.703 17.286 ( -3.089 -3.342 -3.289) 5.615 17.613 ( 1.566 -0.834 0.133) 1.779 17.633 ( 0.368 -1.476 -2.090) 2.585 17.667 ( -0.665 1.505 -0.043) 1.646 17.693 ( -2.376 -1.575 -0.394) 2.878 18.088 ( 2.096 1.896 1.117) 3.039 18.150 ( 3.835 -3.266 -2.087) 5.453 18.269 ( -4.273 2.067 1.583) 5.003 18.314 ( -3.752 -1.469 -1.407) 4.268 ======================= Grid point 69 (12/24) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 28.298 -0.000 -0.000) 28.298 0.807 ( 28.677 -0.000 -0.000) 28.677 1.463 ( 51.655 -0.000 -0.000) 51.655 2.477 ( -0.872 0.000 0.000) 0.872 2.619 ( -2.919 0.000 0.000) 2.919 2.676 ( -1.462 0.000 0.000) 1.462 2.697 ( -0.071 0.000 0.000) 0.071 2.737 ( -5.457 0.000 0.000) 5.457 2.945 ( -3.831 0.000 0.000) 3.831 2.961 ( 0.820 -0.000 -0.000) 0.820 2.964 ( 0.343 -0.000 -0.000) 0.343 3.038 ( -3.721 0.000 0.000) 3.721 3.144 ( -16.706 0.000 0.000) 16.706 3.183 ( 7.221 -0.000 -0.000) 7.221 3.200 ( -0.040 0.000 0.000) 0.040 3.304 ( 14.830 -0.000 -0.000) 14.830 3.328 ( 0.537 -0.000 -0.000) 0.537 3.361 ( -7.440 0.000 0.000) 7.440 3.464 ( -12.276 0.000 0.000) 12.276 3.692 ( -7.943 0.000 0.000) 7.943 3.760 ( -5.662 0.000 0.000) 5.662 3.831 ( 1.776 -0.000 -0.000) 1.776 3.906 ( -4.365 0.000 0.000) 4.365 3.916 ( -13.259 0.000 0.000) 13.259 3.966 ( -5.855 0.000 0.000) 5.855 4.024 ( -8.207 0.000 0.000) 8.207 4.126 ( -1.756 0.000 0.000) 1.756 4.154 ( -6.178 0.000 0.000) 6.178 4.160 ( 4.403 -0.000 -0.000) 4.403 4.429 ( 6.655 -0.000 -0.000) 6.655 4.557 ( 8.680 -0.000 -0.000) 8.680 4.634 ( 10.585 -0.000 -0.000) 10.585 4.707 ( 12.929 -0.000 -0.000) 12.929 5.062 ( -11.304 0.000 0.000) 11.304 5.102 ( -11.214 0.000 0.000) 11.214 5.173 ( -8.681 0.000 0.000) 8.681 5.193 ( -11.188 0.000 0.000) 11.188 5.421 ( -0.890 0.000 0.000) 0.890 5.499 ( 5.501 -0.000 -0.000) 5.501 5.529 ( 0.997 -0.000 -0.000) 0.997 5.673 ( 6.929 -0.000 -0.000) 6.929 5.696 ( 9.623 -0.000 -0.000) 9.623 5.744 ( 7.237 -0.000 -0.000) 7.237 5.768 ( 13.258 -0.000 -0.000) 13.258 5.850 ( 12.887 -0.000 -0.000) 12.887 6.493 ( -12.075 0.000 0.000) 12.075 6.575 ( -6.337 0.000 0.000) 6.337 6.591 ( -5.018 0.000 0.000) 5.018 8.690 ( -3.088 0.000 0.000) 3.088 8.695 ( -3.962 0.000 0.000) 3.962 9.378 ( -1.296 0.000 0.000) 1.296 9.508 ( -2.440 0.000 0.000) 2.440 9.606 ( -3.305 0.000 0.000) 3.305 9.612 ( -6.638 0.000 0.000) 6.638 9.675 ( -10.445 0.000 0.000) 10.445 9.775 ( -8.637 0.000 0.000) 8.637 9.809 ( -9.979 0.000 0.000) 9.979 9.810 ( -9.933 0.000 0.000) 9.933 9.929 ( 3.561 -0.000 -0.000) 3.561 9.946 ( 4.998 -0.000 -0.000) 4.998 10.094 ( -10.072 0.000 0.000) 10.072 10.126 ( -2.403 0.000 0.000) 2.403 10.209 ( 4.730 -0.000 -0.000) 4.730 10.307 ( 16.271 -0.000 -0.000) 16.271 10.400 ( -0.716 0.000 0.000) 0.716 10.660 ( 8.874 -0.000 -0.000) 8.874 10.693 ( -6.519 0.000 0.000) 6.519 10.739 ( -15.456 0.000 0.000) 15.456 10.869 ( -1.681 0.000 0.000) 1.681 10.916 ( -1.519 0.000 0.000) 1.519 11.020 ( 6.320 -0.000 -0.000) 6.320 11.021 ( 4.667 -0.000 -0.000) 4.667 11.153 ( 0.117 -0.000 -0.000) 0.117 11.266 ( 12.186 -0.000 -0.000) 12.186 11.291 ( 17.014 -0.000 -0.000) 17.014 11.382 ( 11.248 -0.000 -0.000) 11.248 11.431 ( 8.775 -0.000 -0.000) 8.775 11.645 ( -9.244 0.000 0.000) 9.244 11.796 ( -4.188 0.000 0.000) 4.188 11.800 ( -3.434 0.000 0.000) 3.434 11.975 ( -2.819 0.000 0.000) 2.819 12.056 ( 0.262 -0.000 -0.000) 0.262 12.059 ( -1.232 0.000 0.000) 1.232 12.183 ( 8.180 -0.000 -0.000) 8.180 12.342 ( -2.451 0.000 0.000) 2.451 12.415 ( 2.162 -0.000 -0.000) 2.162 12.457 ( 3.581 -0.000 -0.000) 3.581 12.494 ( -7.766 0.000 0.000) 7.766 12.579 ( -1.105 0.000 0.000) 1.105 12.597 ( -1.541 0.000 0.000) 1.541 13.098 ( -5.393 0.000 0.000) 5.393 13.193 ( -10.642 0.000 0.000) 10.642 13.429 ( -3.236 0.000 0.000) 3.236 13.446 ( -1.006 0.000 0.000) 1.006 14.003 ( 12.750 -0.000 -0.000) 12.750 14.222 ( 4.721 -0.000 -0.000) 4.721 14.228 ( -1.549 0.000 0.000) 1.549 14.345 ( 6.907 -0.000 -0.000) 6.907 14.541 ( -5.818 0.000 0.000) 5.818 14.663 ( 2.191 -0.000 -0.000) 2.191 14.701 ( 4.159 -0.000 -0.000) 4.159 14.993 ( -7.018 0.000 0.000) 7.018 15.027 ( -3.298 0.000 0.000) 3.298 15.101 ( 0.275 -0.000 -0.000) 0.275 15.554 ( -0.448 0.000 0.000) 0.448 15.997 ( -4.526 0.000 0.000) 4.526 16.093 ( -5.833 0.000 0.000) 5.833 16.362 ( 11.978 -0.000 -0.000) 11.978 16.392 ( 12.157 -0.000 -0.000) 12.157 17.066 ( 5.184 -0.000 -0.000) 5.184 17.086 ( 5.762 -0.000 -0.000) 5.762 17.402 ( -2.133 0.000 0.000) 2.133 17.557 ( -2.636 0.000 0.000) 2.636 17.595 ( 0.256 -0.000 -0.000) 0.256 17.760 ( -7.186 0.000 0.000) 7.186 17.866 ( -1.488 0.000 0.000) 1.488 18.089 ( -5.690 0.000 0.000) 5.690 18.187 ( 1.651 -0.000 -0.000) 1.651 18.249 ( 4.276 -0.000 -0.000) 4.276 18.373 ( 1.220 -0.000 -0.000) 1.220 ======================= Grid point 72 (13/24) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 2.427 2.427 -2.427) 4.203 2.046 ( 0.047 -0.787 -3.384) 3.475 2.046 ( 1.715 2.550 1.621) 3.475 2.086 ( -3.190 -3.190 3.190) 5.526 2.135 ( -1.625 -3.116 -4.338) 5.582 2.135 ( 1.356 2.847 4.607) 5.582 2.287 ( -6.654 -6.975 5.368) 11.033 2.287 ( -6.011 -5.689 7.297) 11.033 3.059 ( 2.710 2.710 -2.710) 4.693 3.095 ( 0.673 -0.112 -3.814) 3.874 3.095 ( 2.244 3.029 0.897) 3.874 3.161 ( -2.067 -2.067 2.067) 3.580 3.302 ( 5.380 5.380 -5.380) 9.318 3.421 ( -0.222 -1.265 -3.949) 4.152 3.421 ( 1.863 2.906 2.308) 4.152 3.427 ( -0.535 -0.535 0.535) 0.927 3.515 ( 0.766 0.250 -2.831) 2.943 3.515 ( 1.798 2.314 0.266) 2.943 3.600 ( -3.562 -4.143 1.241) 5.603 3.600 ( -2.402 -1.821 4.723) 5.603 3.695 ( 2.998 2.438 -5.241) 6.511 3.695 ( 4.120 4.680 -1.877) 6.511 3.748 ( 2.647 2.647 -2.647) 4.584 3.882 ( -4.751 -4.751 4.751) 8.228 4.034 ( 2.470 -0.330 -13.669) 13.894 4.034 ( 8.069 10.869 3.129) 13.894 4.051 ( 4.771 4.771 -4.771) 8.263 4.128 ( 5.335 5.335 -5.335) 9.241 4.269 ( 4.694 2.977 -11.563) 12.830 4.269 ( 8.129 9.846 -1.260) 12.830 4.319 ( -3.656 -3.656 3.656) 6.333 4.483 ( -5.827 -7.054 0.920) 9.195 4.483 ( -3.373 -2.147 8.280) 9.195 4.585 ( -6.893 -7.657 3.837) 10.993 4.585 ( -5.365 -4.601 8.420) 10.993 4.596 ( -15.862 -15.862 15.862) 27.474 5.595 ( 4.447 4.447 -4.447) 7.702 5.636 ( 0.610 -0.079 -3.366) 3.422 5.636 ( 1.988 2.677 0.768) 3.422 5.735 ( -3.714 -3.714 3.714) 6.432 5.922 ( 3.472 3.472 -3.472) 6.014 5.963 ( -1.236 -1.236 1.236) 2.140 5.998 ( -0.815 -1.433 -1.656) 2.337 5.998 ( 0.421 1.038 2.051) 2.337 6.182 ( 1.824 1.312 -3.872) 4.476 6.182 ( 2.848 3.360 -0.799) 4.476 6.264 ( -2.119 -2.625 0.096) 3.375 6.264 ( -1.107 -0.602 3.130) 3.375 9.097 ( 6.857 6.857 -6.857) 11.877 9.212 ( 1.420 -0.003 -7.114) 7.255 9.212 ( 4.267 5.691 1.427) 7.255 9.266 ( -2.081 -2.081 2.081) 3.605 9.417 ( 0.865 -0.243 -5.298) 5.374 9.417 ( 3.082 4.190 1.352) 5.374 9.528 ( -4.423 -5.074 1.820) 6.973 9.528 ( -3.122 -2.471 5.725) 6.973 10.010 ( 7.601 7.601 -7.601) 13.166 10.129 ( 1.192 -0.767 -9.027) 9.138 10.129 ( 5.110 7.069 2.725) 9.138 10.205 ( 3.737 1.810 -11.444) 12.174 10.205 ( 7.591 9.517 0.117) 12.174 10.222 ( 0.279 0.279 -0.279) 0.483 10.253 ( -1.752 -3.361 -4.684) 6.026 10.253 ( 1.466 3.075 4.970) 6.026 10.435 ( 9.201 9.201 -9.201) 15.936 10.615 ( -7.548 -10.109 -2.696) 12.901 10.615 ( -2.426 0.135 12.671) 12.901 10.734 ( -3.101 -3.101 3.101) 5.371 10.832 ( -4.517 -4.517 4.517) 7.824 10.836 ( -1.805 -1.921 1.341) 2.957 10.836 ( -1.573 -1.457 2.036) 2.957 10.943 ( -13.222 -13.222 13.222) 22.901 11.250 ( 2.508 1.066 -8.275) 8.712 11.250 ( 5.391 6.833 0.376) 8.712 11.288 ( 0.966 0.966 -0.966) 1.674 11.471 ( -6.716 -6.716 6.716) 11.632 11.573 ( 0.358 0.085 -1.452) 1.498 11.573 ( 0.905 1.178 0.189) 1.498 11.653 ( -2.905 -3.256 1.500) 4.615 11.653 ( -2.203 -1.851 3.608) 4.615 12.088 ( 4.146 4.146 -4.146) 7.181 12.144 ( 1.463 1.463 -1.463) 2.534 12.189 ( 2.304 1.569 -5.240) 5.935 12.189 ( 3.772 4.506 -0.835) 5.935 12.295 ( -1.637 -3.347 -5.206) 6.402 12.295 ( 1.785 3.495 5.058) 6.402 12.391 ( -5.547 -6.282 2.611) 8.778 12.391 ( -4.079 -3.345 7.016) 8.778 12.523 ( 4.429 4.429 -4.429) 7.672 12.662 ( -3.518 -4.452 -0.217) 5.678 12.662 ( -1.651 -0.717 5.385) 5.678 12.671 ( -2.576 -2.576 2.576) 4.462 13.678 ( 5.763 5.763 -5.763) 9.983 13.698 ( 4.083 4.083 -4.083) 7.073 13.897 ( -6.070 -6.167 5.684) 10.353 13.897 ( -5.877 -5.780 6.264) 10.353 14.525 ( 1.730 1.369 -3.174) 3.865 14.525 ( 2.452 2.813 -1.008) 3.865 14.587 ( -1.432 -1.812 -0.089) 2.311 14.587 ( -0.671 -0.291 2.192) 2.311 14.897 ( 2.440 2.440 -2.440) 4.226 14.919 ( 0.594 0.594 -0.594) 1.030 14.941 ( -0.950 -1.142 0.179) 1.496 14.941 ( -0.564 -0.372 1.335) 1.496 15.902 ( 2.254 1.236 -6.324) 6.826 15.902 ( 4.289 5.306 -0.219) 6.826 15.964 ( 1.280 1.280 -1.280) 2.216 16.154 ( -9.307 -9.307 9.307) 16.121 17.094 ( 1.938 1.938 -1.938) 3.356 17.131 ( -0.339 -1.899 -5.904) 6.211 17.131 ( 2.783 4.343 3.460) 6.211 17.239 ( -3.527 -3.527 3.527) 6.108 17.617 ( 1.536 1.454 -1.863) 2.818 17.617 ( 1.699 1.781 -1.372) 2.818 17.670 ( -1.513 -1.644 0.989) 2.443 17.670 ( -1.251 -1.120 1.775) 2.443 18.121 ( 3.990 3.990 -3.990) 6.910 18.196 ( -1.428 -2.553 -3.070) 4.240 18.196 ( 0.821 1.945 3.677) 4.240 18.286 ( -4.317 -4.317 4.317) 7.477 ======================= Grid point 77 (14/24) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 25.795 -10.248 -0.000) 27.757 1.277 ( 24.605 -10.676 -0.000) 26.821 2.229 ( 44.953 -9.818 -0.000) 46.013 2.382 ( -3.574 10.365 0.000) 10.964 2.574 ( -1.872 5.859 0.000) 6.150 2.577 ( -2.128 0.786 0.000) 2.268 2.671 ( -1.344 -2.537 -0.000) 2.871 2.757 ( -12.250 11.994 0.000) 17.143 2.771 ( -3.833 -4.630 -0.000) 6.011 2.895 ( -14.749 3.199 0.000) 15.092 2.923 ( -2.465 -0.252 0.000) 2.478 2.982 ( -2.857 -0.959 0.000) 3.013 3.085 ( -1.960 -8.851 -0.000) 9.065 3.110 ( -4.245 -2.150 0.000) 4.759 3.236 ( -4.914 -0.485 0.000) 4.938 3.296 ( 5.536 -0.492 -0.000) 5.558 3.331 ( -11.858 -2.123 0.000) 12.046 3.434 ( 11.678 2.286 -0.000) 11.899 3.515 ( 14.490 0.709 -0.000) 14.507 3.614 ( -10.261 1.508 0.000) 10.372 3.619 ( 0.731 0.593 -0.000) 0.942 3.736 ( -10.770 -2.385 0.000) 11.031 3.799 ( -5.962 1.459 0.000) 6.138 3.865 ( -5.737 -0.277 0.000) 5.743 3.872 ( -9.058 -6.513 0.000) 11.157 3.920 ( -14.380 -8.753 0.000) 16.835 4.094 ( 0.136 4.222 0.000) 4.224 4.156 ( 4.765 3.748 -0.000) 6.062 4.224 ( 5.744 3.943 -0.000) 6.967 4.518 ( 10.386 -0.447 -0.000) 10.396 4.624 ( -2.978 19.785 0.000) 20.008 4.685 ( 10.209 3.733 -0.000) 10.870 4.762 ( -1.620 12.014 0.000) 12.123 4.858 ( 5.748 -1.283 -0.000) 5.889 4.929 ( -10.175 -2.637 0.000) 10.512 5.149 ( -3.507 -8.682 -0.000) 9.364 5.252 ( -6.253 -14.015 -0.000) 15.347 5.371 ( -3.501 4.477 0.000) 5.684 5.488 ( 0.007 -0.840 -0.000) 0.840 5.633 ( 5.703 -3.313 -0.000) 6.595 5.729 ( 7.418 2.697 -0.000) 7.894 5.834 ( 9.369 0.410 -0.000) 9.378 5.858 ( 4.615 -4.002 -0.000) 6.108 5.989 ( 9.220 -5.567 -0.000) 10.770 6.030 ( 10.066 -1.203 -0.000) 10.138 6.287 ( -15.643 1.047 0.000) 15.678 6.436 ( -8.480 4.595 0.000) 9.645 6.491 ( -6.015 2.880 0.000) 6.669 8.651 ( -3.511 -2.341 0.000) 4.220 8.751 ( -2.836 -12.117 -0.000) 12.444 9.382 ( -11.679 9.109 0.000) 14.811 9.401 ( 0.018 -4.227 -0.000) 4.227 9.425 ( -10.159 -0.402 0.000) 10.167 9.522 ( -10.157 -0.642 0.000) 10.177 9.547 ( -4.519 0.618 0.000) 4.561 9.604 ( -12.357 1.848 0.000) 12.495 9.702 ( -0.331 0.480 0.000) 0.583 9.702 ( -5.479 -2.125 0.000) 5.877 9.970 ( -2.675 0.353 0.000) 2.699 9.987 ( 1.765 -1.486 -0.000) 2.307 10.069 ( -6.577 -1.725 0.000) 6.800 10.184 ( -0.891 -12.424 -0.000) 12.455 10.302 ( 4.290 -1.890 -0.000) 4.688 10.380 ( 0.580 0.211 -0.000) 0.618 10.475 ( -4.971 2.376 0.000) 5.509 10.498 ( 2.354 0.718 -0.000) 2.461 10.623 ( 2.324 9.956 0.000) 10.224 10.663 ( -4.392 -3.467 0.000) 5.596 10.883 ( 4.760 1.715 -0.000) 5.060 11.000 ( 1.975 6.703 0.000) 6.988 11.036 ( -1.153 -15.480 -0.000) 15.523 11.113 ( 7.806 2.477 -0.000) 8.190 11.229 ( 4.697 -0.761 -0.000) 4.759 11.351 ( 1.482 0.729 -0.000) 1.652 11.488 ( 8.600 4.510 -0.000) 9.711 11.505 ( -3.794 3.251 0.000) 4.996 11.549 ( 7.311 0.146 -0.000) 7.313 11.595 ( 15.207 -5.277 -0.000) 16.096 11.722 ( -4.571 0.450 0.000) 4.593 11.750 ( -1.573 -0.474 0.000) 1.643 11.919 ( -1.299 3.720 0.000) 3.940 12.015 ( 0.533 4.727 0.000) 4.757 12.087 ( 1.631 -1.524 -0.000) 2.233 12.266 ( 2.471 2.820 0.000) 3.749 12.332 ( -0.449 -2.659 -0.000) 2.697 12.386 ( -3.957 2.842 0.000) 4.872 12.416 ( 1.493 2.290 0.000) 2.734 12.535 ( 3.113 -3.014 -0.000) 4.333 12.566 ( -0.788 -1.047 -0.000) 1.310 12.605 ( 1.610 -0.926 -0.000) 1.857 12.981 ( -6.276 9.402 0.000) 11.304 12.994 ( -5.526 3.609 0.000) 6.600 13.391 ( -4.769 -3.401 0.000) 5.858 13.502 ( -2.859 -7.768 -0.000) 8.278 14.133 ( 9.445 4.035 -0.000) 10.271 14.224 ( -1.330 -2.637 -0.000) 2.954 14.268 ( 5.916 3.639 -0.000) 6.946 14.475 ( 8.961 -1.035 -0.000) 9.021 14.481 ( -5.955 -3.665 0.000) 6.993 14.669 ( 3.045 4.149 0.000) 5.147 14.775 ( 3.529 -2.399 -0.000) 4.268 14.886 ( -8.499 -0.662 0.000) 8.524 14.969 ( -2.706 1.234 0.000) 2.974 15.083 ( -0.781 2.432 0.000) 2.555 15.582 ( 2.737 -1.822 -0.000) 3.288 15.929 ( -4.788 0.287 0.000) 4.797 16.026 ( -7.677 -3.406 0.000) 8.398 16.450 ( 14.441 8.174 -0.000) 16.594 16.674 ( 13.928 -7.794 -0.000) 15.961 17.101 ( 4.085 6.470 0.000) 7.651 17.159 ( 5.234 -2.249 -0.000) 5.696 17.361 ( -3.555 0.252 0.000) 3.564 17.525 ( -3.125 -1.420 0.000) 3.432 17.635 ( 0.541 -3.955 -0.000) 3.992 17.655 ( -7.450 0.108 0.000) 7.451 17.810 ( -2.920 3.356 0.000) 4.449 18.016 ( -7.461 -2.634 0.000) 7.912 18.183 ( 3.577 4.705 0.000) 5.910 18.309 ( 4.100 -0.107 -0.000) 4.102 18.403 ( 1.575 -0.531 -0.000) 1.662 ======================= Grid point 78 (15/24) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 24.273 -0.000 10.923) 26.618 1.269 ( 26.225 -0.000 10.143) 28.118 2.230 ( 45.386 -0.000 10.071) 46.490 2.384 ( -3.373 -0.000 -11.267) 11.761 2.506 ( -3.769 0.000 -3.243) 4.973 2.620 ( -1.838 -0.000 -3.275) 3.756 2.687 ( -4.892 0.000 -2.931) 5.703 2.776 ( -3.460 0.000 7.838) 8.568 2.777 ( -9.582 -0.000 -9.675) 13.617 2.856 ( -7.873 0.000 0.417) 7.885 2.969 ( -6.475 0.000 -0.963) 6.546 2.995 ( -0.365 0.000 2.951) 2.973 3.071 ( -3.236 0.000 8.131) 8.751 3.114 ( -4.991 0.000 0.314) 5.001 3.203 ( -7.176 0.000 -1.406) 7.312 3.297 ( -12.352 0.000 -0.534) 12.363 3.308 ( 8.292 -0.000 1.198) 8.378 3.434 ( 11.401 -0.000 -1.928) 11.563 3.540 ( 14.269 -0.000 1.542) 14.352 3.582 ( -9.456 0.000 -4.787) 10.598 3.642 ( -2.557 0.000 2.347) 3.471 3.747 ( -8.798 0.000 3.968) 9.652 3.798 ( -8.853 0.000 -1.087) 8.920 3.833 ( -2.122 0.000 -0.236) 2.135 3.902 ( -11.241 0.000 4.841) 12.239 3.931 ( -13.439 0.000 9.876) 16.678 4.080 ( 0.286 -0.000 -6.376) 6.383 4.123 ( 3.948 -0.000 -3.851) 5.515 4.328 ( 8.090 -0.000 7.956) 11.347 4.454 ( 0.699 -0.000 -12.318) 12.338 4.541 ( 8.212 -0.000 -13.161) 15.513 4.728 ( -5.998 -0.000 -14.438) 15.635 4.756 ( 11.689 -0.000 -8.748) 14.600 4.905 ( 7.356 -0.000 5.266) 9.047 4.989 ( -10.801 0.000 5.383) 12.067 5.121 ( -7.058 0.000 9.813) 12.087 5.180 ( -4.317 0.000 2.724) 5.105 5.390 ( -1.934 0.000 2.649) 3.280 5.497 ( -1.697 -0.000 -2.551) 3.064 5.628 ( 5.774 0.000 6.132) 8.423 5.785 ( 7.402 -0.000 -5.056) 8.964 5.792 ( 6.948 -0.000 2.929) 7.540 5.858 ( 8.189 -0.000 4.005) 9.116 5.989 ( 7.689 -0.000 4.841) 9.086 6.024 ( 10.024 -0.000 0.643) 10.045 6.284 ( -15.274 0.000 -1.500) 15.347 6.451 ( -8.863 0.000 -2.452) 9.196 6.481 ( -5.580 0.000 -4.282) 7.034 8.678 ( -0.361 0.000 2.819) 2.842 8.735 ( -6.825 0.000 12.903) 14.596 9.274 ( -1.822 -0.000 -8.957) 9.140 9.428 ( -9.795 0.000 1.692) 9.940 9.483 ( -13.814 0.000 0.906) 13.843 9.510 ( -8.489 0.000 -1.500) 8.620 9.617 ( -3.681 0.000 7.073) 7.974 9.644 ( -13.006 0.000 2.696) 13.283 9.657 ( -1.313 -0.000 -2.992) 3.267 9.716 ( -4.590 0.000 1.061) 4.711 9.888 ( 0.743 -0.000 -5.716) 5.764 9.970 ( -5.615 0.000 -3.630) 6.686 10.056 ( 1.288 0.000 4.212) 4.404 10.211 ( 1.302 0.000 11.965) 12.036 10.303 ( 6.157 -0.000 2.821) 6.772 10.368 ( 1.609 -0.000 -1.074) 1.935 10.442 ( 4.836 -0.000 -9.110) 10.314 10.470 ( -19.523 0.000 -1.835) 19.609 10.687 ( 4.253 0.000 6.150) 7.477 10.796 ( 5.265 -0.000 -1.088) 5.376 10.834 ( -4.721 0.000 1.336) 4.907 10.963 ( 2.657 0.000 7.916) 8.350 11.058 ( 7.353 -0.000 -4.152) 8.444 11.143 ( 0.614 -0.000 -1.001) 1.174 11.160 ( 7.417 -0.000 2.619) 7.866 11.391 ( -5.666 -0.000 -8.334) 10.078 11.414 ( 9.438 -0.000 -1.378) 9.538 11.556 ( 6.802 -0.000 1.742) 7.021 11.565 ( 12.091 -0.000 2.638) 12.376 11.583 ( 4.596 -0.000 1.274) 4.769 11.678 ( -4.768 0.000 -4.754) 6.733 11.749 ( -2.521 0.000 -0.387) 2.550 11.936 ( -0.227 -0.000 -1.483) 1.500 12.042 ( 1.999 -0.000 -2.082) 2.886 12.068 ( 0.677 -0.000 -0.711) 0.982 12.285 ( 7.991 -0.000 -2.249) 8.301 12.291 ( -3.968 0.000 0.090) 3.969 12.423 ( -1.053 -0.000 -2.040) 2.296 12.429 ( -4.626 0.000 3.316) 5.692 12.508 ( -1.471 -0.000 -5.293) 5.493 12.550 ( 3.798 0.000 4.727) 6.064 12.624 ( 3.469 -0.000 2.102) 4.056 12.987 ( -6.909 -0.000 -8.922) 11.285 12.993 ( -5.670 0.000 -3.836) 6.846 13.432 ( -6.705 0.000 7.570) 10.112 13.443 ( -0.665 0.000 1.825) 1.943 14.153 ( 10.691 -0.000 -2.057) 10.887 14.187 ( 0.288 -0.000 -1.860) 1.882 14.337 ( 3.257 0.000 4.620) 5.653 14.447 ( 9.782 -0.000 -2.345) 10.060 14.455 ( -6.820 0.000 0.772) 6.863 14.676 ( 2.712 -0.000 -2.707) 3.831 14.783 ( 3.980 -0.000 2.990) 4.977 14.872 ( -8.091 0.000 -0.945) 8.146 14.984 ( -4.228 0.000 0.701) 4.286 15.078 ( -0.001 -0.000 -3.152) 3.152 15.595 ( 3.192 0.000 3.249) 4.554 15.908 ( -5.491 0.000 -2.418) 6.000 16.015 ( -6.486 0.000 1.853) 6.746 16.520 ( 14.539 -0.000 -5.089) 15.404 16.619 ( 12.334 -0.000 6.286) 13.844 17.093 ( 5.055 -0.000 -5.348) 7.359 17.172 ( 4.325 -0.000 1.766) 4.672 17.368 ( -2.750 0.000 0.302) 2.767 17.544 ( -3.781 0.000 3.587) 5.212 17.601 ( 0.448 -0.000 0.394) 0.596 17.654 ( -7.409 0.000 -0.292) 7.415 17.822 ( -2.260 0.000 -1.979) 3.004 18.002 ( -7.051 0.000 0.997) 7.121 18.205 ( 2.675 -0.000 -2.486) 3.652 18.312 ( 4.583 -0.000 0.414) 4.602 18.389 ( 1.298 -0.000 -0.610) 1.434 ======================= Grid point 85 (16/24) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 19.648 -9.507 -0.000) 21.827 1.752 ( 20.536 -12.714 -0.000) 24.153 2.129 ( -4.155 15.565 0.000) 16.110 2.306 ( -14.012 20.497 0.000) 24.829 2.482 ( -2.985 2.074 0.000) 3.635 2.509 ( 0.028 1.701 0.000) 1.702 2.712 ( -1.686 -5.678 -0.000) 5.923 2.741 ( -4.879 -3.293 0.000) 5.887 2.746 ( -5.144 -2.319 0.000) 5.643 2.921 ( -1.692 -4.190 -0.000) 4.519 2.941 ( -3.057 1.878 0.000) 3.588 2.951 ( 18.725 -7.416 -0.000) 20.140 3.088 ( -4.964 -4.881 0.000) 6.962 3.158 ( -7.058 1.305 0.000) 7.177 3.201 ( 11.357 -8.046 -0.000) 13.918 3.217 ( -4.233 1.291 0.000) 4.425 3.426 ( 2.377 -11.013 -0.000) 11.267 3.492 ( -9.205 -2.578 0.000) 9.559 3.551 ( 7.987 0.656 -0.000) 8.013 3.625 ( 5.214 0.410 -0.000) 5.230 3.687 ( -4.390 3.507 0.000) 5.618 3.698 ( -0.755 -3.380 -0.000) 3.464 3.737 ( 7.643 -0.219 -0.000) 7.646 3.799 ( -5.091 -0.993 0.000) 5.187 3.845 ( -9.599 -6.180 0.000) 11.416 3.861 ( -14.243 -12.651 0.000) 19.051 3.963 ( -11.481 22.162 0.000) 24.959 4.013 ( 0.352 8.993 0.000) 9.000 4.129 ( 5.489 7.975 0.000) 9.682 4.413 ( 7.325 6.441 -0.000) 9.754 4.657 ( 3.224 10.552 0.000) 11.034 4.709 ( 9.649 8.013 -0.000) 12.542 4.750 ( 10.639 -5.521 -0.000) 11.986 4.854 ( -3.928 0.261 0.000) 3.937 4.926 ( -1.772 -6.418 -0.000) 6.658 5.191 ( -7.487 7.098 0.000) 10.317 5.252 ( 2.700 -5.052 -0.000) 5.729 5.311 ( -3.020 -1.544 0.000) 3.391 5.611 ( 0.426 -14.619 -0.000) 14.625 5.740 ( 5.159 -1.184 -0.000) 5.293 5.756 ( -3.381 2.526 0.000) 4.220 5.942 ( 9.322 1.557 -0.000) 9.451 5.961 ( -0.612 -5.253 -0.000) 5.288 6.079 ( -11.779 -2.674 0.000) 12.079 6.125 ( 4.601 1.853 -0.000) 4.960 6.150 ( 3.351 -1.844 -0.000) 3.825 6.248 ( -5.889 5.279 0.000) 7.909 6.379 ( -2.240 3.328 0.000) 4.011 8.680 ( -2.002 -7.318 -0.000) 7.587 8.867 ( -4.479 -6.832 -0.000) 8.169 9.149 ( -6.812 -0.147 0.000) 6.814 9.283 ( -8.273 1.025 0.000) 8.336 9.428 ( -11.700 -2.693 0.000) 12.006 9.436 ( -9.205 -6.250 0.000) 11.126 9.479 ( -3.946 -0.350 0.000) 3.962 9.511 ( 2.529 -7.322 -0.000) 7.746 9.714 ( -3.564 -4.386 -0.000) 5.652 9.738 ( 3.134 -2.107 -0.000) 3.776 9.925 ( -8.188 -3.818 0.000) 9.034 9.960 ( -13.163 -3.158 0.000) 13.537 9.992 ( -0.511 -0.084 0.000) 0.518 10.251 ( 0.369 3.476 0.000) 3.496 10.258 ( -6.238 -3.651 0.000) 7.228 10.377 ( -1.283 -1.466 -0.000) 1.948 10.457 ( 1.018 -2.026 -0.000) 2.267 10.541 ( -3.420 -1.167 0.000) 3.614 10.688 ( 6.751 3.128 -0.000) 7.441 10.708 ( 10.423 -9.428 -0.000) 14.055 10.876 ( -0.834 2.722 0.000) 2.847 10.950 ( 2.461 5.208 0.000) 5.760 11.140 ( 6.623 6.984 0.000) 9.625 11.186 ( -4.412 3.600 0.000) 5.695 11.234 ( 2.211 -8.383 -0.000) 8.670 11.264 ( 1.277 9.434 0.000) 9.520 11.499 ( 0.544 1.038 0.000) 1.172 11.561 ( 3.566 -5.352 -0.000) 6.431 11.617 ( 3.563 0.288 -0.000) 3.575 11.631 ( -6.019 2.409 0.000) 6.483 11.700 ( 2.506 0.945 -0.000) 2.678 11.846 ( -0.514 5.701 0.000) 5.724 11.940 ( 14.617 -2.656 -0.000) 14.856 11.997 ( 6.192 0.063 -0.000) 6.193 12.096 ( 0.763 5.171 0.000) 5.227 12.187 ( -2.965 5.618 0.000) 6.352 12.292 ( -0.099 2.911 0.000) 2.913 12.387 ( -2.281 -4.439 -0.000) 4.991 12.399 ( 1.270 3.498 0.000) 3.721 12.551 ( -1.514 1.612 0.000) 2.212 12.611 ( 3.926 -1.959 -0.000) 4.388 12.697 ( 6.426 -3.510 -0.000) 7.323 12.816 ( -0.975 7.231 0.000) 7.296 12.864 ( -4.064 5.010 0.000) 6.451 13.399 ( -5.159 -7.191 -0.000) 8.850 13.529 ( -5.119 -3.746 0.000) 6.344 14.168 ( 4.332 3.491 -0.000) 5.563 14.268 ( -0.000 -4.729 -0.000) 4.729 14.280 ( 5.645 6.446 0.000) 8.569 14.474 ( -3.460 -3.804 -0.000) 5.142 14.573 ( 6.739 4.531 -0.000) 8.121 14.650 ( 4.223 4.281 0.000) 6.014 14.791 ( -7.532 -2.565 0.000) 7.957 14.856 ( 1.745 -3.700 -0.000) 4.091 14.939 ( -0.163 0.582 0.000) 0.604 15.019 ( -1.203 3.492 0.000) 3.693 15.672 ( 4.095 -3.933 -0.000) 5.677 15.845 ( -4.271 3.573 0.000) 5.568 15.979 ( -8.868 -6.838 0.000) 11.198 16.540 ( 15.381 9.266 -0.000) 17.957 16.938 ( 10.734 -4.343 -0.000) 11.579 17.032 ( -0.884 7.324 0.000) 7.377 17.256 ( 4.014 -2.186 -0.000) 4.571 17.301 ( -3.522 0.836 0.000) 3.620 17.519 ( -2.304 -3.431 -0.000) 4.132 17.570 ( -5.725 -1.571 0.000) 5.936 17.699 ( 1.179 -3.401 -0.000) 3.599 17.710 ( -3.939 3.406 0.000) 5.207 17.958 ( -7.307 -4.103 0.000) 8.380 18.176 ( 5.248 4.844 -0.000) 7.142 18.359 ( 3.213 0.337 -0.000) 3.231 18.413 ( 1.165 2.051 0.000) 2.359 ======================= Grid point 86 (17/24) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 23.045 -5.808 5.358) 24.362 1.672 ( 23.212 -6.398 7.253) 25.146 2.315 ( -3.530 7.211 -5.547) 9.759 2.371 ( -3.894 5.553 -10.026) 12.105 2.529 ( -9.962 4.347 -10.686) 15.242 2.569 ( -2.426 3.814 -4.578) 6.433 2.587 ( -7.934 11.975 -2.775) 14.630 2.656 ( -6.321 4.247 -1.030) 7.685 2.752 ( -1.917 -5.766 4.492) 7.557 2.867 ( 21.159 -6.623 3.873) 22.507 2.936 ( 1.825 -2.984 5.037) 6.133 2.998 ( -3.601 0.485 4.319) 5.644 3.070 ( -3.861 -3.944 4.541) 7.147 3.131 ( -1.586 -8.375 1.763) 8.704 3.158 ( 1.104 -10.024 8.105) 12.938 3.206 ( -7.494 -4.660 4.606) 9.955 3.376 ( 0.321 0.430 1.236) 1.347 3.468 ( -4.935 -0.564 0.198) 4.971 3.564 ( 4.989 1.840 -1.369) 5.491 3.632 ( -2.391 -0.046 2.293) 3.313 3.653 ( 2.788 -1.011 -0.992) 3.127 3.693 ( -3.898 -2.473 3.253) 5.648 3.713 ( -6.646 -4.109 0.533) 7.832 3.762 ( -0.428 -3.759 4.664) 6.006 3.802 ( -5.386 -3.311 4.768) 7.919 3.830 ( 0.008 4.370 -2.602) 5.086 4.048 ( 1.348 5.732 -7.688) 9.684 4.182 ( 3.679 2.896 -4.077) 6.208 4.344 ( -1.621 14.897 8.211) 17.087 4.424 ( -10.062 -7.129 -24.137) 27.104 4.572 ( -2.571 12.266 -0.545) 12.544 4.643 ( 8.936 5.416 -5.999) 12.049 4.763 ( 10.450 0.757 -4.615) 11.449 4.885 ( 4.822 2.791 -2.196) 5.989 5.009 ( 6.184 8.355 2.999) 10.819 5.147 ( -2.535 -3.485 -0.820) 4.386 5.209 ( -4.053 -16.021 3.897) 16.979 5.368 ( -2.514 2.384 10.461) 11.020 5.469 ( -2.865 -6.248 -0.978) 6.943 5.704 ( 2.035 -0.857 1.825) 2.864 5.837 ( 4.680 2.260 3.248) 6.129 5.900 ( -0.400 -3.871 1.152) 4.058 5.972 ( 7.008 -0.026 1.522) 7.172 6.001 ( -8.875 -4.334 -0.516) 9.890 6.110 ( 0.312 3.373 -2.935) 4.482 6.193 ( 7.270 -1.709 1.640) 7.646 6.293 ( -9.508 3.594 -2.059) 10.371 6.401 ( -3.595 1.467 -1.999) 4.367 8.664 ( -4.494 -3.544 7.953) 9.798 8.767 ( -0.275 -10.158 5.180) 11.406 9.202 ( -15.289 3.956 1.982) 15.917 9.274 ( -4.881 -4.779 -5.165) 8.564 9.313 ( -9.436 -1.536 3.446) 10.162 9.400 ( -11.826 -2.687 2.080) 12.305 9.477 ( -6.008 -1.394 2.228) 6.558 9.560 ( -4.375 0.518 8.977) 10.000 9.662 ( -1.747 -3.424 1.144) 4.010 9.714 ( 0.490 -2.738 0.414) 2.812 9.845 ( -7.823 -0.832 -3.235) 8.506 9.961 ( -7.011 -5.416 -0.502) 8.873 10.056 ( -0.471 2.510 4.392) 5.080 10.151 ( -6.878 -2.041 0.567) 7.197 10.269 ( -2.210 2.927 -0.342) 3.684 10.379 ( -0.794 0.087 0.601) 1.000 10.453 ( 2.796 -6.660 1.370) 7.352 10.478 ( 1.270 -0.168 -3.509) 3.735 10.673 ( 1.862 1.193 4.371) 4.899 10.787 ( 6.198 2.185 6.170) 9.014 10.888 ( -5.938 -4.012 -0.021) 7.166 11.055 ( 3.571 7.335 0.622) 8.182 11.081 ( 7.676 -4.257 0.546) 8.794 11.189 ( 6.183 2.506 -5.111) 8.405 11.214 ( -9.887 3.471 -5.465) 11.818 11.319 ( 5.245 -3.632 1.596) 6.577 11.462 ( 2.793 3.541 -5.285) 6.947 11.568 ( -2.028 1.489 0.141) 2.520 11.616 ( 1.136 0.127 1.176) 1.640 11.663 ( 0.891 1.858 -0.593) 2.144 11.704 ( 6.180 2.324 -2.015) 6.903 11.796 ( 3.382 -6.169 -1.595) 7.214 11.959 ( 8.902 3.823 0.010) 9.688 12.049 ( 7.706 5.369 -1.515) 9.513 12.125 ( 3.019 -2.475 -1.292) 4.112 12.236 ( -2.193 2.224 0.105) 3.125 12.340 ( 0.419 2.892 -2.062) 3.576 12.357 ( -3.343 1.672 0.775) 3.817 12.413 ( -2.004 -0.997 -2.657) 3.474 12.517 ( 4.115 0.417 -4.721) 6.276 12.602 ( 3.043 0.789 2.534) 4.038 12.695 ( 6.237 -0.309 2.304) 6.656 12.855 ( -2.613 5.438 -6.105) 8.583 12.912 ( -4.137 2.480 -3.008) 5.685 13.355 ( -6.952 -3.744 5.525) 9.637 13.475 ( -3.084 -5.512 2.526) 6.802 14.186 ( 0.652 0.331 -1.544) 1.709 14.229 ( 5.758 5.567 -3.153) 8.607 14.374 ( 3.609 1.568 2.261) 4.538 14.416 ( -2.776 -4.291 0.964) 5.200 14.593 ( 9.523 0.202 -2.192) 9.775 14.700 ( 3.062 2.698 -2.031) 4.558 14.767 ( -7.942 -1.358 0.266) 8.062 14.836 ( 2.753 -0.902 2.724) 3.976 14.937 ( -2.246 -0.889 0.121) 2.418 15.050 ( -1.583 2.514 -2.105) 3.641 15.660 ( 4.173 -1.817 4.033) 6.082 15.849 ( -4.925 -1.994 -1.756) 5.595 15.926 ( -7.447 -0.670 1.266) 7.583 16.637 ( 14.468 8.457 -3.997) 17.229 16.865 ( 12.150 -6.415 1.104) 13.783 17.139 ( 2.414 3.900 -1.777) 4.919 17.190 ( 1.479 0.650 -1.920) 2.509 17.332 ( -1.260 0.451 1.417) 1.949 17.501 ( -3.692 -1.718 2.836) 4.962 17.557 ( -6.544 -0.536 0.393) 6.577 17.640 ( 0.268 -4.029 0.258) 4.046 17.757 ( -3.813 2.732 -0.233) 4.696 17.919 ( -7.753 -3.084 2.032) 8.588 18.237 ( 5.028 3.024 -1.775) 6.130 18.345 ( 2.883 2.394 -2.177) 4.334 18.425 ( 2.446 -0.461 -0.549) 2.549 ======================= Grid point 87 (18/24) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 19.162 -0.000 9.439) 21.361 1.777 ( 21.818 -0.000 13.646) 25.734 2.117 ( -4.715 -0.000 -16.687) 17.341 2.292 ( -13.585 -0.000 -18.993) 23.351 2.449 ( -1.881 0.000 0.647) 1.990 2.534 ( -1.129 -0.000 -3.484) 3.662 2.731 ( -2.536 0.000 2.516) 3.573 2.754 ( -7.853 0.000 2.389) 8.208 2.790 ( -5.655 0.000 2.954) 6.380 2.855 ( 5.148 -0.000 2.276) 5.629 2.943 ( 12.216 -0.000 5.107) 13.240 3.028 ( 0.640 0.000 0.922) 1.122 3.076 ( -4.540 0.000 1.241) 4.707 3.091 ( -3.417 0.000 3.574) 4.945 3.141 ( -5.947 0.000 4.194) 7.277 3.321 ( 11.330 0.000 15.043) 18.833 3.405 ( 0.652 0.000 1.683) 1.805 3.446 ( 3.090 -0.000 -2.376) 3.898 3.568 ( 6.347 -0.000 0.478) 6.365 3.630 ( -7.121 0.000 0.129) 7.122 3.668 ( -3.560 0.000 -0.661) 3.621 3.706 ( -6.983 0.000 4.518) 8.317 3.768 ( 7.539 -0.000 1.000) 7.605 3.779 ( -3.050 0.000 -2.369) 3.862 3.831 ( -8.809 0.000 4.841) 10.052 3.886 ( -10.826 0.000 10.277) 14.927 3.971 ( -1.316 -0.000 -8.024) 8.132 4.024 ( -11.754 -0.000 -21.339) 24.363 4.119 ( 5.950 -0.000 -6.422) 8.755 4.461 ( 5.476 -0.000 -9.792) 11.219 4.538 ( 8.598 -0.000 2.313) 8.904 4.678 ( 10.598 -0.000 -7.484) 12.974 4.794 ( 10.095 -0.000 -6.016) 11.752 4.926 ( -10.884 0.000 5.435) 12.166 5.020 ( 1.550 0.000 7.016) 7.185 5.051 ( -4.705 -0.000 -9.123) 10.264 5.236 ( 1.494 0.000 7.561) 7.707 5.354 ( -2.655 -0.000 -4.490) 5.216 5.577 ( 1.129 0.000 13.823) 13.869 5.745 ( -1.974 0.000 2.767) 3.399 5.813 ( 3.460 -0.000 -3.951) 5.252 5.943 ( 7.965 -0.000 2.807) 8.445 5.986 ( 3.139 -0.000 2.209) 3.838 5.996 ( -10.953 0.000 3.199) 11.411 6.120 ( 3.980 -0.000 -0.601) 4.025 6.157 ( -0.101 -0.000 -1.265) 1.269 6.287 ( -7.739 0.000 -2.927) 8.274 6.366 ( -0.680 -0.000 -3.756) 3.817 8.763 ( -10.623 0.000 6.758) 12.590 8.768 ( 3.325 0.000 6.719) 7.497 9.196 ( 1.586 -0.000 0.056) 1.587 9.254 ( -15.342 0.000 -0.138) 15.343 9.371 ( -6.802 0.000 5.909) 9.011 9.427 ( -6.560 0.000 4.559) 7.989 9.497 ( -8.812 0.000 2.132) 9.066 9.639 ( -5.429 0.000 -1.329) 5.589 9.681 ( 1.480 0.000 1.613) 2.190 9.762 ( -3.451 0.000 16.686) 17.039 9.842 ( -3.231 -0.000 -4.856) 5.832 9.855 ( -2.305 0.000 4.388) 4.957 10.127 ( -7.525 0.000 1.238) 7.626 10.181 ( -8.322 0.000 4.378) 9.404 10.302 ( 1.062 -0.000 -8.639) 8.704 10.379 ( -0.895 0.000 4.913) 4.994 10.435 ( 5.279 -0.000 1.372) 5.455 10.454 ( 2.403 0.000 4.980) 5.530 10.736 ( 1.176 -0.000 -3.703) 3.885 10.812 ( -3.445 0.000 5.246) 6.276 10.888 ( 5.578 -0.000 1.827) 5.870 11.059 ( -10.496 -0.000 -14.085) 17.566 11.104 ( 0.953 0.000 5.236) 5.322 11.112 ( 8.108 -0.000 -7.340) 10.937 11.164 ( 8.893 -0.000 -3.861) 9.695 11.271 ( 3.793 -0.000 0.639) 3.847 11.511 ( 4.850 -0.000 2.586) 5.496 11.550 ( -7.317 0.000 0.195) 7.320 11.634 ( 0.648 -0.000 -0.111) 0.657 11.648 ( 1.298 -0.000 -1.502) 1.985 11.708 ( 4.985 -0.000 -1.862) 5.321 11.751 ( 3.573 -0.000 1.034) 3.719 11.977 ( 8.980 -0.000 -0.571) 8.998 12.033 ( 1.346 -0.000 -5.929) 6.080 12.080 ( 6.845 -0.000 -0.580) 6.869 12.245 ( -7.457 -0.000 -10.986) 13.278 12.271 ( -0.734 0.000 1.347) 1.534 12.354 ( 5.974 -0.000 -2.254) 6.386 12.414 ( -5.506 0.000 3.967) 6.786 12.500 ( 2.925 -0.000 0.271) 2.938 12.659 ( 2.279 -0.000 1.917) 2.978 12.719 ( 6.347 -0.000 0.631) 6.378 12.811 ( -1.075 -0.000 -5.537) 5.641 12.847 ( -5.073 -0.000 -6.121) 7.949 13.428 ( -8.200 0.000 6.671) 10.571 13.483 ( -0.728 0.000 4.851) 4.905 14.175 ( 1.227 -0.000 -1.674) 2.076 14.243 ( 8.861 -0.000 -4.290) 9.845 14.346 ( -5.646 0.000 -0.279) 5.653 14.453 ( -0.064 0.000 4.234) 4.235 14.538 ( 9.658 -0.000 -4.331) 10.585 14.668 ( 2.766 -0.000 -3.930) 4.806 14.776 ( -6.538 0.000 2.945) 7.171 14.882 ( 3.627 -0.000 3.368) 4.950 14.927 ( -4.234 0.000 -0.493) 4.263 15.024 ( -0.218 -0.000 -3.882) 3.888 15.715 ( 5.190 -0.000 4.908) 7.143 15.790 ( -5.233 0.000 -3.601) 6.353 15.975 ( -7.289 0.000 6.016) 9.451 16.589 ( 12.402 -0.000 -12.246) 17.429 16.864 ( 9.915 -0.000 5.875) 11.525 17.067 ( 1.601 -0.000 -5.802) 6.019 17.244 ( 1.820 0.000 2.496) 3.089 17.327 ( -1.946 -0.000 -2.059) 2.833 17.543 ( -3.695 0.000 3.991) 5.439 17.562 ( -5.805 0.000 0.686) 5.845 17.629 ( 1.382 0.000 2.445) 2.808 17.761 ( -2.565 0.000 -1.909) 3.197 17.944 ( -6.147 0.000 4.507) 7.622 18.192 ( 3.583 -0.000 -5.141) 6.266 18.378 ( 4.070 -0.000 -0.043) 4.071 18.387 ( 0.902 -0.000 -1.988) 2.183 ======================= Grid point 92 (19/24) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 4.668 7.826 2.026) 9.335 1.994 ( 8.806 3.124 3.787) 10.082 2.139 ( 3.494 5.673 -1.928) 6.936 2.181 ( 4.890 6.205 2.292) 8.226 2.355 ( -1.728 -0.152 -9.630) 9.785 2.472 ( 0.757 -2.421 -10.972) 11.261 2.549 ( -1.633 -0.328 -7.415) 7.600 2.573 ( -0.205 -1.415 -8.775) 8.891 2.782 ( -6.049 -5.598 7.725) 11.296 2.914 ( -1.929 -2.545 4.091) 5.190 2.971 ( -4.037 -4.917 1.680) 6.580 3.034 ( -3.439 -3.739 2.963) 5.881 3.098 ( -1.964 -6.134 10.026) 11.917 3.141 ( -5.693 -2.898 8.057) 10.282 3.148 ( -8.219 -2.057 4.254) 9.480 3.378 ( -4.344 -2.835 3.644) 6.339 3.446 ( 2.653 -7.027 -0.041) 7.512 3.477 ( -3.531 -1.360 -0.741) 3.855 3.612 ( 3.088 4.320 3.345) 6.276 3.641 ( -1.745 -6.151 6.256) 8.945 3.677 ( -1.422 -0.884 0.235) 1.691 3.696 ( -8.118 -7.039 3.028) 11.163 3.720 ( -0.653 -0.445 1.431) 1.635 3.736 ( -2.060 8.069 -0.712) 8.358 3.797 ( 1.283 9.469 -1.258) 9.638 3.823 ( 11.159 -0.062 -1.448) 11.253 3.976 ( 10.350 1.257 1.055) 10.479 4.029 ( 2.553 8.526 0.607) 8.920 4.172 ( 4.113 3.859 -3.040) 6.407 4.389 ( -10.510 -8.469 -25.088) 28.488 4.535 ( 6.918 5.052 -0.532) 8.583 4.723 ( 5.254 5.814 -1.771) 8.034 4.822 ( 4.112 6.298 -3.191) 8.170 4.922 ( 4.743 7.148 -5.342) 10.106 4.964 ( 9.604 1.892 -0.467) 9.800 5.157 ( -1.886 0.098 -6.793) 7.051 5.240 ( -4.257 0.553 13.852) 14.502 5.390 ( 0.745 -6.287 8.436) 10.548 5.555 ( -11.871 -2.993 -3.305) 12.680 5.640 ( -4.744 -10.583 2.679) 11.903 5.846 ( 0.128 -1.723 5.968) 6.213 5.914 ( -4.288 -2.843 -0.329) 5.156 6.010 ( -2.485 -0.188 4.297) 4.968 6.028 ( 5.634 4.730 -4.856) 8.814 6.106 ( -3.964 -3.372 -0.802) 5.266 6.141 ( 3.051 1.951 -4.244) 5.579 6.279 ( 2.800 2.371 3.264) 4.910 6.357 ( 0.168 0.426 -1.955) 2.008 8.681 ( -5.528 -7.220 5.758) 10.762 8.863 ( -4.898 -0.837 8.914) 10.205 9.041 ( -7.204 -11.439 -1.098) 13.563 9.221 ( -4.179 -1.841 4.161) 6.178 9.287 ( -8.308 -7.030 0.959) 10.925 9.313 ( -5.370 -6.391 0.056) 8.348 9.471 ( -2.894 -1.318 5.975) 6.769 9.565 ( 0.057 -6.772 0.702) 6.808 9.668 ( -6.293 -3.813 0.780) 7.399 9.743 ( -8.347 -4.395 5.174) 10.759 9.771 ( -2.650 -3.773 0.203) 4.615 9.877 ( -5.981 -4.886 5.138) 9.276 10.047 ( 2.561 -0.550 4.071) 4.840 10.149 ( -3.778 0.428 -3.993) 5.514 10.234 ( -1.082 -4.383 -5.768) 7.325 10.363 ( 4.243 3.120 1.972) 5.624 10.450 ( -0.769 2.247 -5.003) 5.538 10.563 ( -1.376 0.167 9.671) 9.770 10.734 ( -6.050 -10.025 0.191) 11.710 10.803 ( 0.578 2.971 7.158) 7.772 10.928 ( 5.539 -8.333 -0.390) 10.014 10.959 ( -3.883 5.468 -2.641) 7.208 11.098 ( 1.284 2.919 0.249) 3.198 11.175 ( 1.300 2.999 -5.120) 6.074 11.222 ( 6.417 6.414 -5.185) 10.450 11.360 ( 2.942 1.315 -0.754) 3.310 11.454 ( 1.460 3.877 -0.953) 4.251 11.566 ( -3.326 -0.174 1.259) 3.560 11.584 ( 1.057 -2.882 -2.377) 3.882 11.690 ( 3.953 1.497 2.918) 5.137 11.743 ( 5.403 4.180 -3.328) 7.599 11.792 ( -2.398 2.511 -3.535) 4.955 12.081 ( 6.013 6.211 -2.291) 8.943 12.104 ( 8.130 4.159 1.477) 9.251 12.153 ( -0.254 6.055 -1.940) 6.363 12.192 ( 5.480 -0.608 3.730) 6.657 12.277 ( -0.167 0.679 -2.264) 2.370 12.315 ( -1.443 -1.398 -3.791) 4.291 12.395 ( -1.373 -0.142 -3.051) 3.349 12.546 ( 3.216 4.910 0.027) 5.870 12.630 ( 2.327 -0.111 -4.684) 5.231 12.780 ( 0.671 3.490 -1.798) 3.982 12.795 ( 4.457 -0.484 0.181) 4.486 12.831 ( 0.309 2.921 -1.248) 3.191 13.341 ( -6.617 -7.131 3.658) 10.393 13.483 ( -4.550 -3.646 3.455) 6.778 14.187 ( 1.639 2.427 -1.127) 3.138 14.227 ( 2.152 0.758 -4.980) 5.478 14.388 ( 2.477 2.359 3.301) 4.754 14.443 ( -0.646 -0.576 -1.201) 1.481 14.660 ( 4.980 6.222 -0.304) 7.975 14.698 ( 3.728 2.783 -1.946) 5.043 14.709 ( -4.996 -4.352 1.563) 6.808 14.877 ( -0.110 -1.865 0.498) 1.933 14.939 ( -0.521 1.622 1.674) 2.389 15.000 ( 0.351 -0.584 -2.168) 2.273 15.752 ( 3.205 -3.665 3.602) 6.056 15.785 ( -5.289 2.952 1.430) 6.223 15.871 ( -5.140 -6.230 -1.123) 8.154 16.697 ( 12.222 10.790 -6.660) 17.611 17.034 ( -0.735 8.145 3.854) 9.041 17.077 ( 7.085 -1.029 1.062) 7.238 17.195 ( -2.264 -1.406 -6.472) 6.999 17.335 ( 1.720 0.825 1.480) 2.415 17.498 ( -2.402 -3.994 1.280) 4.834 17.503 ( -4.121 -2.840 1.090) 5.122 17.668 ( -2.705 1.170 1.880) 3.496 17.705 ( -0.201 -3.623 -0.576) 3.674 17.880 ( -6.030 -5.635 2.802) 8.716 18.257 ( 5.585 5.146 0.152) 7.596 18.344 ( 1.604 1.630 -5.774) 6.210 18.444 ( 1.815 2.099 0.411) 2.805 ======================= Grid point 137 (20/24) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 26.134 -0.000 -0.000) 26.134 1.567 ( 25.982 -0.000 -0.000) 25.982 2.424 ( -2.828 0.000 0.000) 2.828 2.547 ( -3.911 0.000 0.000) 3.911 2.616 ( -3.521 0.000 0.000) 3.521 2.616 ( -2.660 0.000 0.000) 2.660 2.660 ( -3.652 0.000 0.000) 3.652 2.679 ( -12.434 0.000 0.000) 12.434 2.705 ( -10.554 0.000 0.000) 10.554 2.821 ( 42.063 -0.000 -0.000) 42.063 2.885 ( -4.788 0.000 0.000) 4.788 2.933 ( -2.932 0.000 0.000) 2.932 2.961 ( -1.572 0.000 0.000) 1.572 3.040 ( -4.512 0.000 0.000) 4.512 3.097 ( -10.329 0.000 0.000) 10.329 3.114 ( -10.922 0.000 0.000) 10.922 3.386 ( -0.265 0.000 0.000) 0.265 3.477 ( -11.021 0.000 0.000) 11.021 3.593 ( 0.935 -0.000 -0.000) 0.935 3.599 ( -14.118 0.000 0.000) 14.118 3.607 ( 0.440 -0.000 -0.000) 0.440 3.647 ( -4.046 0.000 0.000) 4.046 3.694 ( -1.953 0.000 0.000) 1.953 3.709 ( -1.347 0.000 0.000) 1.347 3.746 ( 16.167 -0.000 -0.000) 16.167 3.895 ( 1.794 -0.000 -0.000) 1.794 4.175 ( 2.144 -0.000 -0.000) 2.144 4.214 ( 4.040 -0.000 -0.000) 4.040 4.361 ( 7.268 -0.000 -0.000) 7.268 4.616 ( 3.276 -0.000 -0.000) 3.276 4.754 ( -10.209 0.000 0.000) 10.209 4.798 ( 7.232 -0.000 -0.000) 7.232 4.811 ( -9.353 0.000 0.000) 9.353 4.887 ( -1.989 0.000 0.000) 1.989 4.909 ( 1.907 -0.000 -0.000) 1.907 5.027 ( 1.483 -0.000 -0.000) 1.483 5.042 ( 10.381 -0.000 -0.000) 10.381 5.350 ( -4.302 0.000 0.000) 4.302 5.489 ( -3.742 0.000 0.000) 3.742 5.651 ( 4.709 -0.000 -0.000) 4.709 5.813 ( 3.534 -0.000 -0.000) 3.534 5.890 ( 1.897 -0.000 -0.000) 1.897 5.954 ( -16.153 0.000 0.000) 16.153 5.966 ( 7.961 -0.000 -0.000) 7.961 6.165 ( 9.346 -0.000 -0.000) 9.346 6.171 ( 4.556 -0.000 -0.000) 4.556 6.330 ( -10.696 0.000 0.000) 10.696 6.427 ( -5.359 0.000 0.000) 5.359 8.577 ( -3.748 0.000 0.000) 3.748 8.653 ( 0.707 -0.000 -0.000) 0.707 9.221 ( -18.975 0.000 0.000) 18.975 9.271 ( -10.481 0.000 0.000) 10.481 9.283 ( -7.757 0.000 0.000) 7.757 9.347 ( -12.300 0.000 0.000) 12.300 9.457 ( -8.902 0.000 0.000) 8.902 9.486 ( -5.353 0.000 0.000) 5.353 9.636 ( -1.705 0.000 0.000) 1.705 9.712 ( 0.721 -0.000 -0.000) 0.721 9.909 ( -12.879 0.000 0.000) 12.879 9.947 ( -3.611 0.000 0.000) 3.611 10.035 ( -1.597 0.000 0.000) 1.597 10.098 ( 2.943 -0.000 -0.000) 2.943 10.271 ( -6.670 0.000 0.000) 6.670 10.356 ( -1.210 0.000 0.000) 1.210 10.369 ( 5.980 -0.000 -0.000) 5.980 10.527 ( -2.095 0.000 0.000) 2.095 10.725 ( -9.883 0.000 0.000) 9.883 10.754 ( 7.325 -0.000 -0.000) 7.325 10.794 ( -3.127 0.000 0.000) 3.127 11.029 ( 12.590 -0.000 -0.000) 12.590 11.174 ( 5.157 -0.000 -0.000) 5.157 11.191 ( 6.993 -0.000 -0.000) 6.993 11.254 ( 8.532 -0.000 -0.000) 8.532 11.287 ( -15.789 0.000 0.000) 15.789 11.551 ( 4.450 -0.000 -0.000) 4.450 11.582 ( -5.182 0.000 0.000) 5.182 11.602 ( 3.017 -0.000 -0.000) 3.017 11.679 ( 1.875 -0.000 -0.000) 1.875 11.740 ( 8.446 -0.000 -0.000) 8.446 11.744 ( 2.334 -0.000 -0.000) 2.334 11.986 ( 8.686 -0.000 -0.000) 8.686 12.116 ( 6.248 -0.000 -0.000) 6.248 12.117 ( 4.188 -0.000 -0.000) 4.188 12.247 ( -1.235 0.000 0.000) 1.235 12.368 ( -2.177 0.000 0.000) 2.177 12.383 ( 1.231 -0.000 -0.000) 1.231 12.432 ( 0.684 -0.000 -0.000) 0.684 12.571 ( 4.417 -0.000 -0.000) 4.417 12.577 ( 4.698 -0.000 -0.000) 4.698 12.655 ( 5.682 -0.000 -0.000) 5.682 12.947 ( -4.964 0.000 0.000) 4.964 12.967 ( -5.459 0.000 0.000) 5.459 13.277 ( -6.748 0.000 0.000) 6.748 13.406 ( -2.348 0.000 0.000) 2.348 14.185 ( -1.344 0.000 0.000) 1.344 14.310 ( 9.505 -0.000 -0.000) 9.505 14.353 ( -7.177 0.000 0.000) 7.177 14.380 ( 6.099 -0.000 -0.000) 6.099 14.619 ( 11.439 -0.000 -0.000) 11.439 14.749 ( 4.297 -0.000 -0.000) 4.297 14.760 ( -8.605 0.000 0.000) 8.605 14.800 ( 2.432 -0.000 -0.000) 2.432 14.926 ( -3.470 0.000 0.000) 3.470 15.087 ( -1.518 0.000 0.000) 1.518 15.616 ( 3.768 -0.000 -0.000) 3.768 15.846 ( -5.821 0.000 0.000) 5.821 15.911 ( -7.078 0.000 0.000) 7.078 16.765 ( 13.973 -0.000 -0.000) 13.973 16.768 ( 15.453 -0.000 -0.000) 15.453 17.205 ( 1.910 -0.000 -0.000) 1.910 17.222 ( 5.630 -0.000 -0.000) 5.630 17.305 ( -4.142 0.000 0.000) 4.142 17.461 ( -3.898 0.000 0.000) 3.898 17.551 ( -7.189 0.000 0.000) 7.189 17.601 ( -0.104 0.000 0.000) 0.104 17.784 ( -4.579 0.000 0.000) 4.579 17.877 ( -9.055 0.000 0.000) 9.055 18.288 ( 5.616 -0.000 -0.000) 5.616 18.368 ( 4.053 -0.000 -0.000) 4.053 18.420 ( 1.943 -0.000 -0.000) 1.943 ======================= Grid point 144 (21/24) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 21.471 -3.148 -0.000) 21.701 1.934 ( 22.185 -4.548 -0.000) 22.646 2.285 ( -3.378 12.517 0.000) 12.965 2.373 ( -10.385 11.842 0.000) 15.751 2.469 ( -7.232 4.329 0.000) 8.429 2.536 ( -0.530 2.932 0.000) 2.980 2.591 ( -5.200 -2.681 0.000) 5.850 2.623 ( -1.931 -4.267 -0.000) 4.683 2.626 ( -5.250 -3.900 0.000) 6.540 2.848 ( -1.214 -2.381 -0.000) 2.673 2.896 ( -3.488 -0.588 0.000) 3.537 2.960 ( -5.648 -3.052 0.000) 6.420 2.978 ( -3.401 -2.072 0.000) 3.983 3.035 ( -7.876 -4.258 0.000) 8.953 3.042 ( -8.052 -8.686 -0.000) 11.844 3.300 ( -0.967 -1.350 -0.000) 1.661 3.346 ( -2.725 -5.002 -0.000) 5.696 3.430 ( -1.165 -5.710 -0.000) 5.828 3.498 ( -6.474 -6.887 -0.000) 9.452 3.526 ( -13.519 -5.840 0.000) 14.727 3.545 ( 15.161 -3.794 -0.000) 15.629 3.688 ( 8.197 2.929 -0.000) 8.704 3.786 ( 7.846 -0.545 -0.000) 7.864 3.805 ( 10.115 3.572 -0.000) 10.727 3.874 ( 3.482 5.662 0.000) 6.647 3.954 ( 13.989 1.501 -0.000) 14.069 4.145 ( 1.809 6.824 0.000) 7.059 4.190 ( -7.477 28.178 0.000) 29.153 4.246 ( 1.290 2.108 0.000) 2.472 4.586 ( 3.250 3.830 0.000) 5.023 4.643 ( -5.665 -0.113 0.000) 5.667 4.664 ( -2.260 -5.977 -0.000) 6.390 4.882 ( 3.330 -0.909 -0.000) 3.452 4.905 ( 0.414 -0.041 -0.000) 0.416 5.030 ( 10.362 7.165 -0.000) 12.598 5.132 ( 0.452 -13.738 -0.000) 13.745 5.231 ( 5.902 -5.852 -0.000) 8.312 5.246 ( -4.623 7.169 0.000) 8.531 5.433 ( -3.057 -5.657 -0.000) 6.430 5.631 ( -20.420 2.941 0.000) 20.631 5.753 ( 2.507 -4.434 -0.000) 5.094 5.885 ( -3.950 -1.567 0.000) 4.249 5.912 ( -0.042 -6.814 -0.000) 6.814 6.042 ( 1.322 -1.116 -0.000) 1.730 6.164 ( -5.111 4.252 0.000) 6.649 6.243 ( 5.534 4.001 -0.000) 6.829 6.263 ( 4.732 0.972 -0.000) 4.831 6.377 ( -1.095 0.014 0.000) 1.095 8.561 ( -2.794 -3.802 -0.000) 4.719 8.731 ( 0.439 -7.401 -0.000) 7.414 8.966 ( -15.258 -0.979 0.000) 15.290 9.158 ( -7.522 -2.152 0.000) 7.824 9.195 ( -9.941 -5.172 0.000) 11.206 9.220 ( -9.855 -4.879 0.000) 10.997 9.414 ( -4.391 0.024 0.000) 4.392 9.434 ( -1.019 -7.295 -0.000) 7.366 9.639 ( -15.833 -3.091 0.000) 16.132 9.655 ( 2.351 -1.229 -0.000) 2.653 9.796 ( 0.843 -1.077 -0.000) 1.367 9.830 ( -5.288 5.572 0.000) 7.681 10.034 ( 1.527 1.692 0.000) 2.280 10.146 ( -1.244 -4.683 -0.000) 4.845 10.269 ( 2.223 -1.447 -0.000) 2.652 10.344 ( -4.015 0.947 0.000) 4.126 10.456 ( 3.199 -1.921 -0.000) 3.731 10.504 ( -1.347 0.220 0.000) 1.365 10.599 ( -7.610 -7.050 0.000) 10.374 10.770 ( -1.006 1.833 0.000) 2.091 10.819 ( -2.082 -7.509 -0.000) 7.792 11.038 ( -14.993 1.904 0.000) 15.113 11.166 ( 7.938 7.983 0.000) 11.258 11.214 ( 9.798 -2.525 -0.000) 10.119 11.326 ( 5.523 3.979 -0.000) 6.807 11.383 ( 6.871 -2.546 -0.000) 7.327 11.489 ( -4.354 1.284 0.000) 4.540 11.534 ( -1.297 3.204 0.000) 3.456 11.634 ( 0.573 -1.245 -0.000) 1.370 11.646 ( 0.304 1.602 0.000) 1.631 11.818 ( -2.650 -3.723 -0.000) 4.570 11.829 ( 7.648 4.040 -0.000) 8.649 12.121 ( 11.231 1.475 -0.000) 11.328 12.176 ( 8.881 4.483 -0.000) 9.948 12.190 ( 5.190 0.661 -0.000) 5.232 12.236 ( 1.508 3.631 0.000) 3.932 12.323 ( -2.195 1.009 0.000) 2.416 12.336 ( -2.049 3.614 0.000) 4.154 12.463 ( 5.005 2.413 -0.000) 5.557 12.601 ( 2.402 3.050 0.000) 3.882 12.659 ( 4.133 -0.638 -0.000) 4.182 12.750 ( 6.282 -1.488 -0.000) 6.456 12.870 ( -2.331 2.681 0.000) 3.553 12.880 ( -1.681 4.261 0.000) 4.581 13.227 ( -5.894 -5.055 0.000) 7.765 13.398 ( -4.917 -4.485 0.000) 6.655 14.185 ( -0.678 -1.854 -0.000) 1.974 14.250 ( -3.874 0.723 0.000) 3.941 14.433 ( 5.240 3.921 -0.000) 6.544 14.441 ( 5.435 -1.301 -0.000) 5.588 14.660 ( -6.808 -1.428 0.000) 6.956 14.734 ( 6.907 2.768 -0.000) 7.441 14.776 ( 4.755 5.536 0.000) 7.297 14.838 ( 1.239 -1.819 -0.000) 2.201 14.922 ( 0.616 -2.735 -0.000) 2.803 15.036 ( -2.407 2.702 0.000) 3.619 15.679 ( 2.855 -2.391 -0.000) 3.724 15.793 ( -4.667 -1.802 0.000) 5.002 15.815 ( -7.005 -1.270 0.000) 7.119 16.868 ( 14.379 7.667 -0.000) 16.295 17.029 ( 10.710 -4.004 -0.000) 11.434 17.142 ( -0.818 8.833 0.000) 8.870 17.255 ( -3.327 -0.335 0.000) 3.344 17.299 ( 4.479 -0.490 -0.000) 4.506 17.436 ( -2.812 -3.118 -0.000) 4.199 17.469 ( -5.496 -1.195 0.000) 5.624 17.638 ( -0.267 -4.990 -0.000) 4.997 17.685 ( -5.720 2.497 0.000) 6.241 17.790 ( -8.074 -4.325 0.000) 9.159 18.330 ( 6.039 4.853 -0.000) 7.747 18.414 ( 3.153 0.670 -0.000) 3.224 18.447 ( 1.270 0.376 -0.000) 1.324 ======================= Grid point 145 (22/24) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 22.129 -0.000 2.869) 22.314 1.948 ( 21.500 -0.000 5.410) 22.170 2.293 ( -3.372 -0.000 -13.696) 14.105 2.364 ( -10.252 -0.000 -14.370) 17.652 2.416 ( -2.742 0.000 -0.311) 2.760 2.558 ( -2.195 -0.000 -3.302) 3.965 2.593 ( -6.586 0.000 3.775) 7.592 2.636 ( -5.404 0.000 3.276) 6.319 2.659 ( -5.053 0.000 3.901) 6.384 2.849 ( -0.890 0.000 1.142) 1.447 2.914 ( -5.468 0.000 1.658) 5.714 2.967 ( -3.135 0.000 4.563) 5.536 2.970 ( -7.549 0.000 3.374) 8.269 3.002 ( -3.352 0.000 3.136) 4.590 3.013 ( -4.673 0.000 5.063) 6.890 3.307 ( -5.383 0.000 0.920) 5.461 3.395 ( -6.870 0.000 6.311) 9.328 3.414 ( 10.333 -0.000 10.316) 14.601 3.474 ( -11.661 0.000 0.349) 11.666 3.517 ( -12.541 0.000 7.692) 14.712 3.575 ( 13.275 -0.000 6.638) 14.842 3.705 ( 9.243 -0.000 -1.913) 9.439 3.752 ( 8.000 -0.000 -3.168) 8.604 3.783 ( 10.662 -0.000 -5.787) 12.131 3.891 ( 2.270 -0.000 -4.408) 4.958 3.964 ( 12.329 -0.000 -0.987) 12.368 4.120 ( 1.503 -0.000 -9.732) 9.847 4.226 ( -2.665 -0.000 -13.111) 13.379 4.251 ( -3.123 -0.000 -16.991) 17.275 4.499 ( 2.998 0.000 6.937) 7.557 4.699 ( 0.451 -0.000 -9.745) 9.755 4.714 ( -7.658 0.000 3.466) 8.406 4.849 ( 3.132 0.000 5.826) 6.614 4.896 ( 0.746 0.000 1.163) 1.381 5.068 ( 9.465 -0.000 2.902) 9.899 5.101 ( 1.807 -0.000 -3.732) 4.147 5.169 ( 3.738 -0.000 2.725) 4.626 5.341 ( -0.648 0.000 6.513) 6.545 5.396 ( -5.091 0.000 0.860) 5.163 5.629 ( -17.464 0.000 -1.868) 17.563 5.770 ( -2.293 0.000 5.359) 5.829 5.878 ( -2.951 0.000 0.656) 3.023 5.904 ( 1.877 0.000 6.067) 6.350 6.047 ( 0.847 0.000 1.944) 2.121 6.160 ( -4.580 -0.000 -4.821) 6.650 6.241 ( 5.560 -0.000 -3.533) 6.588 6.269 ( 3.921 -0.000 -1.047) 4.058 6.376 ( -0.973 0.000 -0.097) 0.977 8.571 ( -4.236 0.000 4.679) 6.312 8.713 ( 1.944 0.000 5.539) 5.870 8.985 ( -16.984 0.000 2.928) 17.235 9.152 ( -6.529 0.000 0.839) 6.583 9.178 ( -7.803 0.000 5.069) 9.305 9.225 ( -10.202 0.000 4.811) 11.279 9.388 ( -3.062 0.000 1.678) 3.491 9.499 ( -4.755 0.000 10.912) 11.903 9.591 ( -10.040 0.000 -2.352) 10.312 9.685 ( -1.657 0.000 2.694) 3.162 9.741 ( -0.647 -0.000 -2.581) 2.661 9.866 ( -2.890 -0.000 -3.841) 4.807 10.039 ( -0.930 0.000 0.213) 0.954 10.130 ( 1.627 0.000 2.475) 2.962 10.296 ( -0.744 0.000 4.041) 4.109 10.329 ( -2.014 0.000 -1.811) 2.709 10.455 ( 3.577 -0.000 1.910) 4.055 10.497 ( 0.108 -0.000 -1.220) 1.224 10.608 ( -11.132 0.000 7.088) 13.197 10.748 ( -1.027 0.000 0.074) 1.030 10.861 ( -0.707 0.000 9.246) 9.273 11.018 ( -15.855 0.000 -4.607) 16.511 11.145 ( 8.814 -0.000 -5.177) 10.222 11.274 ( 6.375 -0.000 -1.934) 6.662 11.326 ( 11.283 -0.000 2.170) 11.490 11.336 ( 3.979 -0.000 -2.799) 4.865 11.479 ( -4.357 0.000 -1.572) 4.632 11.541 ( -0.688 -0.000 -2.666) 2.754 11.655 ( 1.155 -0.000 0.458) 1.242 11.661 ( -2.441 0.000 0.208) 2.450 11.775 ( 1.424 0.000 1.492) 2.062 11.835 ( 6.930 -0.000 -3.612) 7.815 12.136 ( 11.072 -0.000 -0.893) 11.108 12.160 ( 5.123 -0.000 -3.459) 6.182 12.190 ( 6.387 -0.000 -1.680) 6.604 12.272 ( 3.072 -0.000 0.911) 3.204 12.310 ( -2.514 -0.000 -7.952) 8.340 12.330 ( -3.075 0.000 -0.268) 3.087 12.464 ( 5.543 -0.000 -2.760) 6.192 12.589 ( 4.888 -0.000 -5.110) 7.071 12.654 ( 2.325 0.000 3.234) 3.984 12.783 ( 5.955 -0.000 2.965) 6.652 12.859 ( -3.210 -0.000 -4.154) 5.250 12.871 ( -1.081 -0.000 -4.808) 4.928 13.232 ( -6.574 0.000 5.365) 8.485 13.390 ( -3.843 0.000 3.925) 5.493 14.180 ( -0.242 0.000 1.262) 1.285 14.262 ( -5.923 0.000 0.595) 5.952 14.410 ( 7.458 -0.000 -2.782) 7.960 14.463 ( 4.280 -0.000 -0.105) 4.281 14.655 ( -6.469 0.000 1.092) 6.561 14.728 ( 7.737 -0.000 -3.425) 8.461 14.770 ( 4.085 -0.000 -4.264) 5.905 14.882 ( -2.861 0.000 -0.268) 2.874 14.885 ( 4.620 -0.000 3.664) 5.897 15.042 ( -2.520 0.000 -2.130) 3.300 15.697 ( 2.781 0.000 4.719) 5.478 15.759 ( -4.717 0.000 -1.601) 4.982 15.828 ( -6.628 0.000 2.201) 6.984 16.906 ( 11.890 -0.000 -8.663) 14.711 16.969 ( 12.415 -0.000 2.149) 12.600 17.172 ( -0.449 -0.000 -7.115) 7.129 17.226 ( -0.151 0.000 1.594) 1.601 17.332 ( 1.097 -0.000 0.591) 1.246 17.435 ( -3.278 0.000 3.645) 4.902 17.469 ( -5.454 0.000 1.074) 5.558 17.609 ( 0.160 0.000 1.981) 1.987 17.712 ( -5.590 0.000 -0.015) 5.590 17.783 ( -7.759 0.000 4.315) 8.879 18.332 ( 5.690 -0.000 -4.649) 7.347 18.427 ( 3.220 -0.000 0.491) 3.257 18.433 ( 1.454 -0.000 -1.685) 2.226 ======================= Grid point 152 (23/24) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 5.946 5.946 -5.946) 10.299 2.196 ( 1.376 -1.114 -11.335) 11.472 2.196 ( 6.355 8.845 3.604) 11.472 2.308 ( -0.972 -2.761 -6.183) 6.841 2.308 ( 2.605 4.394 4.550) 6.841 2.497 ( 3.683 3.683 -3.683) 6.379 2.555 ( -0.198 -0.556 -1.236) 1.370 2.555 ( 0.519 0.878 0.915) 1.370 2.621 ( -4.957 -4.957 4.957) 8.587 2.865 ( -2.292 -2.770 0.379) 3.615 2.865 ( -1.335 -0.857 3.248) 3.615 2.922 ( -4.314 -4.314 4.314) 7.473 2.968 ( -5.386 -5.623 4.437) 8.962 2.968 ( -4.911 -4.674 5.860) 8.962 2.999 ( -5.892 -5.892 5.892) 10.206 3.309 ( -4.249 -5.229 0.332) 6.746 3.309 ( -2.291 -1.311 6.208) 6.746 3.353 ( -4.918 -4.918 4.918) 8.519 3.412 ( -7.887 -8.213 6.579) 13.151 3.412 ( -7.233 -6.906 8.540) 13.151 3.758 ( 5.457 5.457 -5.457) 9.453 3.829 ( 2.797 1.914 -6.333) 7.183 3.829 ( 4.565 5.449 -1.030) 7.183 3.871 ( 5.986 5.986 -5.986) 10.369 4.042 ( 6.521 4.832 -13.277) 15.561 4.042 ( 9.899 11.588 -3.143) 15.561 4.170 ( 4.905 4.905 -4.905) 8.495 4.198 ( 1.782 -0.468 -10.785) 10.941 4.198 ( 6.283 8.534 2.719) 10.941 4.243 ( 2.157 2.157 -2.157) 3.736 4.643 ( 2.296 2.296 -2.296) 3.976 4.826 ( -3.130 -4.327 -1.656) 5.591 4.826 ( -0.737 0.460 5.524) 5.591 4.960 ( -8.723 -8.723 8.723) 15.108 5.123 ( 3.974 3.447 -6.082) 8.042 5.123 ( 5.028 5.555 -2.920) 8.042 5.264 ( -0.950 -0.950 0.950) 1.646 5.329 ( -4.500 -6.207 -2.326) 8.011 5.329 ( -1.087 0.620 7.913) 8.011 5.433 ( -5.301 -5.301 5.301) 9.182 5.813 ( -3.325 -4.321 -0.661) 5.492 5.813 ( -1.332 -0.336 5.317) 5.492 5.971 ( -4.759 -6.148 -0.797) 7.815 5.971 ( -1.981 -0.592 7.537) 7.815 6.145 ( 2.626 2.626 -2.626) 4.549 6.255 ( 4.812 4.812 -4.812) 8.334 6.350 ( -0.101 -0.867 -2.966) 3.091 6.350 ( 1.433 2.199 1.634) 3.091 8.549 ( -2.900 -2.900 2.900) 5.022 8.796 ( -6.249 -8.026 -0.859) 10.209 8.796 ( -2.695 -0.918 9.804) 10.209 9.111 ( -4.448 -4.669 3.565) 7.369 9.111 ( -4.007 -3.786 4.890) 7.369 9.149 ( -5.265 -5.265 5.265) 9.119 9.421 ( -4.451 -5.515 0.195) 7.090 9.421 ( -2.323 -1.259 6.579) 7.090 9.480 ( -5.821 -5.821 5.821) 10.082 9.730 ( 0.737 -0.312 -4.930) 4.994 9.730 ( 2.833 3.882 1.360) 4.994 9.825 ( 0.282 0.282 -0.282) 0.489 10.095 ( -2.177 -3.273 -2.208) 4.509 10.095 ( 0.016 1.112 4.369) 4.509 10.221 ( 2.820 2.820 -2.820) 4.885 10.428 ( -3.832 -5.608 -3.275) 7.540 10.428 ( -0.278 1.498 7.385) 7.540 10.512 ( -3.844 -4.536 1.077) 6.042 10.512 ( -2.460 -1.769 5.227) 6.042 10.828 ( -5.328 -6.766 -0.427) 8.622 10.828 ( -2.450 -1.012 8.205) 8.622 10.828 ( -2.926 -2.926 2.926) 5.068 11.261 ( 4.358 3.447 -8.000) 9.740 11.261 ( 6.179 7.089 -2.537) 9.740 11.351 ( 2.696 2.696 -2.696) 4.669 11.429 ( 1.891 1.891 -1.891) 3.276 11.529 ( -1.093 -1.579 -0.851) 2.101 11.529 ( -0.121 0.365 2.065) 2.101 11.531 ( 1.518 1.518 -1.518) 2.629 11.741 ( -3.058 -4.341 -2.077) 5.701 11.741 ( -0.490 0.793 5.625) 5.701 11.884 ( 4.535 4.535 -4.535) 7.855 12.226 ( 2.166 1.784 -3.696) 4.641 12.226 ( 2.931 3.314 -1.401) 4.641 12.257 ( 3.601 3.601 -3.601) 6.238 12.275 ( 1.191 0.365 -4.497) 4.666 12.275 ( 2.844 3.670 0.461) 4.666 12.298 ( 0.469 0.469 -0.469) 0.812 12.506 ( 6.492 6.492 -6.492) 11.245 12.644 ( 0.474 -0.156 -2.996) 3.037 12.644 ( 1.735 2.365 0.787) 3.037 12.809 ( 1.352 1.352 -1.352) 2.342 12.862 ( 0.866 0.430 -2.610) 2.783 12.862 ( 1.738 2.174 0.006) 2.783 13.184 ( -4.012 -4.012 4.012) 6.948 13.362 ( -4.528 -4.528 4.528) 7.843 14.197 ( -1.801 -2.332 -0.321) 2.964 14.197 ( -0.740 -0.209 2.863) 2.964 14.483 ( 2.355 2.076 -3.475) 4.683 14.483 ( 2.915 3.195 -1.796) 4.683 14.602 ( -2.597 -2.597 2.597) 4.499 14.789 ( 2.616 2.272 -3.990) 5.285 14.789 ( 3.303 3.646 -1.929) 5.285 14.856 ( -0.596 -0.596 0.596) 1.033 14.977 ( -0.587 -1.767 -4.131) 4.531 14.977 ( 1.772 2.951 2.947) 4.531 15.737 ( -2.252 -2.753 0.246) 3.565 15.737 ( -1.249 -0.747 3.254) 3.565 15.747 ( -2.429 -2.429 2.429) 4.207 16.980 ( 8.464 8.464 -8.464) 14.659 17.146 ( 0.534 -0.733 -5.600) 5.673 17.146 ( 3.067 4.333 2.000) 5.673 17.162 ( 1.652 1.652 -1.652) 2.861 17.360 ( 0.154 0.154 -0.154) 0.267 17.419 ( -2.554 -2.737 1.826) 4.165 17.419 ( -2.190 -2.008 2.919) 4.165 17.637 ( -2.299 -2.782 0.368) 3.628 17.637 ( -1.334 -0.851 3.265) 3.628 17.726 ( -4.916 -4.916 4.916) 8.515 18.397 ( 2.379 1.681 -5.168) 5.933 18.397 ( 3.774 4.471 -0.984) 5.933 18.472 ( 0.059 0.059 -0.059) 0.102 ======================= Grid point 208 (24/24) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 15.735 -0.000 -0.000) 15.735 2.190 ( 17.018 -0.000 -0.000) 17.018 2.334 ( -2.778 0.000 0.000) 2.778 2.343 ( -6.260 0.000 0.000) 6.260 2.359 ( -6.498 0.000 0.000) 6.498 2.540 ( -1.254 0.000 0.000) 1.254 2.560 ( -0.478 0.000 0.000) 0.478 2.568 ( -1.373 0.000 0.000) 1.373 2.583 ( 0.512 -0.000 -0.000) 0.512 2.824 ( -3.218 0.000 0.000) 3.218 2.846 ( -3.596 0.000 0.000) 3.596 2.857 ( -4.251 0.000 0.000) 4.251 2.872 ( -3.287 0.000 0.000) 3.287 2.878 ( -4.456 0.000 0.000) 4.456 2.908 ( -6.057 0.000 0.000) 6.057 3.255 ( -2.725 0.000 0.000) 2.725 3.258 ( -3.834 0.000 0.000) 3.834 3.274 ( -5.193 0.000 0.000) 5.193 3.299 ( -9.233 0.000 0.000) 9.233 3.312 ( -10.156 0.000 0.000) 10.156 3.851 ( 8.101 -0.000 -0.000) 8.101 3.873 ( 5.336 -0.000 -0.000) 5.336 3.881 ( 8.283 -0.000 -0.000) 8.283 3.971 ( 8.454 -0.000 -0.000) 8.454 4.067 ( 29.485 -0.000 -0.000) 29.485 4.141 ( 10.757 -0.000 -0.000) 10.757 4.221 ( 0.998 -0.000 -0.000) 0.998 4.246 ( -1.588 0.000 0.000) 1.588 4.458 ( 0.338 -0.000 -0.000) 0.338 4.515 ( -6.721 0.000 0.000) 6.721 4.593 ( -1.858 0.000 0.000) 1.858 4.612 ( -4.542 0.000 0.000) 4.542 4.742 ( -2.311 0.000 0.000) 2.311 4.824 ( -11.505 0.000 0.000) 11.505 5.146 ( 7.562 -0.000 -0.000) 7.562 5.222 ( 0.427 -0.000 -0.000) 0.427 5.228 ( -3.162 0.000 0.000) 3.162 5.256 ( 9.979 -0.000 -0.000) 9.979 5.365 ( -3.736 0.000 0.000) 3.736 5.394 ( -11.989 0.000 0.000) 11.989 5.744 ( 1.856 -0.000 -0.000) 1.856 5.804 ( -5.706 0.000 0.000) 5.706 5.872 ( 0.908 -0.000 -0.000) 0.908 5.952 ( -8.803 0.000 0.000) 8.803 6.181 ( 1.641 -0.000 -0.000) 1.641 6.341 ( 3.596 -0.000 -0.000) 3.596 6.343 ( 3.305 -0.000 -0.000) 3.305 6.364 ( 0.030 -0.000 -0.000) 0.030 8.513 ( -0.894 0.000 0.000) 0.894 8.691 ( 1.057 -0.000 -0.000) 1.057 8.771 ( -10.274 0.000 0.000) 10.274 9.051 ( -4.901 0.000 0.000) 4.901 9.052 ( -5.198 0.000 0.000) 5.198 9.063 ( -6.558 0.000 0.000) 6.558 9.355 ( -1.187 0.000 0.000) 1.187 9.365 ( -2.559 0.000 0.000) 2.559 9.419 ( -10.331 0.000 0.000) 10.331 9.736 ( 8.905 -0.000 -0.000) 8.905 9.818 ( 2.433 -0.000 -0.000) 2.433 9.854 ( -2.365 0.000 0.000) 2.365 10.009 ( -0.235 0.000 0.000) 0.235 10.093 ( -5.889 0.000 0.000) 5.889 10.299 ( 3.244 -0.000 -0.000) 3.244 10.332 ( -0.597 0.000 0.000) 0.597 10.389 ( -9.264 0.000 0.000) 9.264 10.481 ( 1.761 -0.000 -0.000) 1.761 10.495 ( -0.366 0.000 0.000) 0.366 10.731 ( -0.950 0.000 0.000) 0.950 10.745 ( -2.714 0.000 0.000) 2.714 10.827 ( -13.269 0.000 0.000) 13.269 11.333 ( 8.037 -0.000 -0.000) 8.037 11.363 ( 4.507 -0.000 -0.000) 4.507 11.400 ( 0.673 -0.000 -0.000) 0.673 11.447 ( 11.208 -0.000 -0.000) 11.208 11.456 ( -0.649 0.000 0.000) 0.649 11.605 ( -3.187 0.000 0.000) 3.187 11.606 ( -2.456 0.000 0.000) 2.456 11.607 ( 1.394 -0.000 -0.000) 1.394 11.721 ( -6.804 0.000 0.000) 6.804 11.953 ( 4.945 -0.000 -0.000) 4.945 12.253 ( 4.550 -0.000 -0.000) 4.550 12.254 ( 5.288 -0.000 -0.000) 5.288 12.295 ( 5.336 -0.000 -0.000) 5.336 12.305 ( -1.555 0.000 0.000) 1.555 12.312 ( 2.662 -0.000 -0.000) 2.662 12.342 ( -1.024 0.000 0.000) 1.024 12.594 ( 7.967 -0.000 -0.000) 7.967 12.650 ( 0.859 -0.000 -0.000) 0.859 12.673 ( -1.443 0.000 0.000) 1.443 12.833 ( 6.640 -0.000 -0.000) 6.640 12.882 ( 1.149 -0.000 -0.000) 1.149 12.895 ( -0.312 0.000 0.000) 0.312 13.127 ( -3.174 0.000 0.000) 3.174 13.279 ( -6.627 0.000 0.000) 6.627 14.163 ( -0.217 0.000 0.000) 0.217 14.188 ( -3.684 0.000 0.000) 3.684 14.515 ( 4.536 -0.000 -0.000) 4.536 14.523 ( 3.401 -0.000 -0.000) 3.401 14.575 ( -3.945 0.000 0.000) 3.945 14.817 ( 3.380 -0.000 -0.000) 3.380 14.839 ( 0.610 -0.000 -0.000) 0.610 14.854 ( -1.531 0.000 0.000) 1.531 14.952 ( 7.191 -0.000 -0.000) 7.191 15.025 ( -2.368 0.000 0.000) 2.368 15.686 ( 0.946 -0.000 -0.000) 0.946 15.713 ( -3.003 0.000 0.000) 3.003 15.729 ( -4.922 0.000 0.000) 4.922 17.117 ( 10.076 -0.000 -0.000) 10.076 17.124 ( 9.009 -0.000 -0.000) 9.009 17.206 ( -0.786 0.000 0.000) 0.786 17.213 ( -1.963 0.000 0.000) 1.963 17.347 ( 2.321 -0.000 -0.000) 2.321 17.373 ( -1.950 0.000 0.000) 1.950 17.394 ( -4.021 0.000 0.000) 4.021 17.592 ( -0.290 0.000 0.000) 0.290 17.632 ( -5.213 0.000 0.000) 5.213 17.639 ( -6.552 0.000 0.000) 6.552 18.440 ( 3.819 -0.000 -0.000) 3.819 18.455 ( 1.848 -0.000 -0.000) 1.848 18.462 ( 0.835 -0.000 -0.000) 0.835 =================== 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 3/41160 10.0 11157.480 11157.480 11157.480 0.000 0.000 0.000 3/41160 20.0 2105.244 2105.244 2105.244 0.000 0.000 0.000 3/41160 30.0 690.558 690.558 690.558 0.000 0.000 0.000 3/41160 40.0 338.949 338.949 338.949 0.000 0.000 0.000 3/41160 50.0 208.576 208.576 208.576 0.000 0.000 0.000 3/41160 60.0 144.923 144.923 144.923 0.000 0.000 0.000 3/41160 70.0 107.732 107.732 107.732 0.000 0.000 0.000 3/41160 80.0 83.553 83.553 83.553 0.000 0.000 0.000 3/41160 90.0 66.814 66.814 66.814 0.000 0.000 0.000 3/41160 100.0 54.755 54.755 54.755 0.000 0.000 0.000 3/41160 110.0 45.814 45.814 45.814 0.000 0.000 0.000 3/41160 120.0 39.030 39.030 39.030 0.000 0.000 0.000 3/41160 130.0 33.779 33.779 33.779 0.000 0.000 0.000 3/41160 140.0 29.639 29.639 29.639 0.000 0.000 0.000 3/41160 150.0 26.321 26.321 26.321 0.000 0.000 0.000 3/41160 160.0 23.622 23.622 23.622 0.000 0.000 0.000 3/41160 170.0 21.396 21.396 21.396 0.000 0.000 0.000 3/41160 180.0 19.536 19.536 19.536 0.000 0.000 0.000 3/41160 190.0 17.965 17.965 17.965 0.000 0.000 0.000 3/41160 200.0 16.623 16.623 16.623 0.000 0.000 0.000 3/41160 210.0 15.467 15.467 15.467 0.000 0.000 0.000 3/41160 220.0 14.461 14.461 14.461 0.000 0.000 0.000 3/41160 230.0 13.579 13.579 13.579 0.000 0.000 0.000 3/41160 240.0 12.801 12.801 12.801 0.000 0.000 0.000 3/41160 250.0 12.109 12.109 12.109 0.000 0.000 0.000 3/41160 260.0 11.490 11.490 11.490 0.000 0.000 0.000 3/41160 270.0 10.934 10.934 10.934 0.000 0.000 0.000 3/41160 280.0 10.431 10.431 10.431 0.000 0.000 0.000 3/41160 290.0 9.974 9.974 9.974 0.000 0.000 0.000 3/41160 300.0 9.557 9.557 9.557 0.000 0.000 0.000 3/41160 310.0 9.176 9.176 9.176 0.000 0.000 0.000 3/41160 320.0 8.825 8.825 8.825 0.000 0.000 0.000 3/41160 330.0 8.501 8.501 8.501 0.000 0.000 0.000 3/41160 340.0 8.202 8.202 8.202 0.000 0.000 0.000 3/41160 350.0 7.924 7.924 7.924 0.000 0.000 0.000 3/41160 360.0 7.666 7.666 7.666 0.000 0.000 0.000 3/41160 370.0 7.424 7.424 7.424 0.000 0.000 0.000 3/41160 380.0 7.199 7.199 7.199 0.000 0.000 0.000 3/41160 390.0 6.987 6.987 6.987 0.000 0.000 0.000 3/41160 400.0 6.788 6.788 6.788 0.000 0.000 0.000 3/41160 410.0 6.601 6.601 6.601 0.000 0.000 0.000 3/41160 420.0 6.425 6.425 6.425 0.000 0.000 0.000 3/41160 430.0 6.258 6.258 6.258 0.000 0.000 0.000 3/41160 440.0 6.100 6.100 6.100 0.000 0.000 0.000 3/41160 450.0 5.951 5.951 5.951 0.000 0.000 0.000 3/41160 460.0 5.809 5.809 5.809 0.000 0.000 0.000 3/41160 470.0 5.674 5.674 5.674 0.000 0.000 0.000 3/41160 480.0 5.545 5.545 5.545 0.000 0.000 0.000 3/41160 490.0 5.423 5.423 5.423 0.000 0.000 0.000 3/41160 500.0 5.306 5.306 5.306 0.000 0.000 0.000 3/41160 510.0 5.194 5.194 5.194 0.000 0.000 0.000 3/41160 520.0 5.087 5.087 5.087 0.000 0.000 0.000 3/41160 530.0 4.985 4.985 4.985 0.000 0.000 0.000 3/41160 540.0 4.887 4.887 4.887 0.000 0.000 0.000 3/41160 550.0 4.793 4.793 4.793 0.000 0.000 0.000 3/41160 560.0 4.702 4.702 4.702 0.000 0.000 0.000 3/41160 570.0 4.616 4.616 4.616 0.000 0.000 0.000 3/41160 580.0 4.532 4.532 4.532 0.000 0.000 0.000 3/41160 590.0 4.452 4.452 4.452 0.000 0.000 0.000 3/41160 600.0 4.374 4.374 4.374 0.000 0.000 0.000 3/41160 610.0 4.300 4.300 4.300 0.000 0.000 0.000 3/41160 620.0 4.228 4.228 4.228 0.000 0.000 0.000 3/41160 630.0 4.158 4.158 4.158 0.000 0.000 0.000 3/41160 640.0 4.091 4.091 4.091 0.000 0.000 0.000 3/41160 650.0 4.026 4.026 4.026 0.000 0.000 0.000 3/41160 660.0 3.963 3.963 3.963 0.000 0.000 0.000 3/41160 670.0 3.902 3.902 3.902 0.000 0.000 0.000 3/41160 680.0 3.843 3.843 3.843 0.000 0.000 0.000 3/41160 690.0 3.786 3.786 3.786 0.000 0.000 0.000 3/41160 700.0 3.731 3.731 3.731 0.000 0.000 0.000 3/41160 710.0 3.677 3.677 3.677 0.000 0.000 0.000 3/41160 720.0 3.625 3.625 3.625 0.000 0.000 0.000 3/41160 730.0 3.575 3.575 3.575 0.000 0.000 0.000 3/41160 740.0 3.526 3.526 3.526 0.000 0.000 0.000 3/41160 750.0 3.478 3.478 3.478 0.000 0.000 0.000 3/41160 760.0 3.431 3.431 3.431 0.000 0.000 0.000 3/41160 770.0 3.386 3.386 3.386 0.000 0.000 0.000 3/41160 780.0 3.342 3.342 3.342 0.000 0.000 0.000 3/41160 790.0 3.300 3.300 3.300 0.000 0.000 0.000 3/41160 800.0 3.258 3.258 3.258 0.000 0.000 0.000 3/41160 810.0 3.218 3.218 3.218 0.000 0.000 0.000 3/41160 820.0 3.178 3.178 3.178 0.000 0.000 0.000 3/41160 830.0 3.140 3.140 3.140 0.000 0.000 0.000 3/41160 840.0 3.102 3.102 3.102 0.000 0.000 0.000 3/41160 850.0 3.065 3.065 3.065 0.000 0.000 0.000 3/41160 860.0 3.030 3.030 3.030 0.000 0.000 0.000 3/41160 870.0 2.995 2.995 2.995 0.000 0.000 0.000 3/41160 880.0 2.961 2.961 2.961 0.000 0.000 0.000 3/41160 890.0 2.927 2.927 2.927 0.000 0.000 0.000 3/41160 900.0 2.895 2.895 2.895 0.000 0.000 0.000 3/41160 910.0 2.863 2.863 2.863 0.000 0.000 0.000 3/41160 920.0 2.832 2.832 2.832 0.000 0.000 0.000 3/41160 930.0 2.802 2.802 2.802 0.000 0.000 0.000 3/41160 940.0 2.772 2.772 2.772 0.000 0.000 0.000 3/41160 950.0 2.743 2.743 2.743 0.000 0.000 0.000 3/41160 960.0 2.714 2.714 2.714 0.000 0.000 0.000 3/41160 970.0 2.687 2.687 2.687 0.000 0.000 0.000 3/41160 980.0 2.659 2.659 2.659 0.000 0.000 0.000 3/41160 990.0 2.633 2.633 2.633 0.000 0.000 0.000 3/41160 1000.0 2.606 2.606 2.606 0.000 0.000 0.000 3/41160 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:06:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|