----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:57:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.568797340000001 3.568797340000001 8.459154820000000 b 3.568797340000001 -3.568797340000001 8.459154820000000 c 3.568797340000001 3.568797340000001 -8.459154820000000 Atomic positions (fractional): *1 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 *2 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 3 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 4 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 *5 Ru 0.10541501046150 0.10541501046150 0.00000000000000 101.070 6 Ru 0.89458498953850 0.89458498953850 0.00000000000000 101.070 *7 Cl 0.11961264258762 0.65240825581087 0.00000000000000 35.453 8 Cl 0.34759174418913 0.88038735741238 0.00000000000000 35.453 9 Cl 0.88038735741238 0.34759174418913 0.00000000000000 35.453 10 Cl 0.11961264258762 0.11961264258762 0.46720438677675 35.453 11 Cl 0.88038735741238 0.88038735741238 0.53279561322325 35.453 *12 Cl 0.24157893065819 0.24157893065819 0.00000000000000 35.453 13 Cl 0.65240825581087 0.11961264258762 0.00000000000000 35.453 14 Cl 0.65240825581087 0.65240825581087 0.53279561322325 35.453 15 Cl 0.75842106934181 0.75842106934181 0.00000000000000 35.453 16 Cl 0.34759174418913 0.34759174418913 0.46720438677675 35.453 *17 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.137594680000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.137594680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.918309640000000 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 *2 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 2 3 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 3 4 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 4 5 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 6 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 2 7 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 3 8 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 4 *9 Ru 0.00000000000000 0.00000000000000 0.10541501046150 101.070 > 5 10 Ru 0.50000000000000 0.50000000000000 0.39458498953850 101.070 > 6 11 Ru 0.50000000000000 0.50000000000000 0.60541501046150 101.070 > 5 12 Ru 0.00000000000000 0.00000000000000 0.89458498953850 101.070 > 6 *13 Cl 0.26639780661162 0.73360219338838 0.38601044919924 35.453 > 7 14 Cl 0.76639780661162 0.23360219338838 0.11398955080076 35.453 > 8 15 Cl 0.23360219338838 0.76639780661162 0.11398955080076 35.453 > 9 16 Cl 0.73360219338838 0.73360219338838 0.38601044919924 35.453 > 10 17 Cl 0.76639780661162 0.76639780661162 0.11398955080076 35.453 > 11 *18 Cl 0.00000000000000 0.00000000000000 0.24157893065819 35.453 > 12 19 Cl 0.73360219338838 0.26639780661162 0.38601044919924 35.453 > 13 20 Cl 0.26639780661162 0.26639780661162 0.38601044919924 35.453 > 14 21 Cl 0.50000000000000 0.50000000000000 0.25842106934182 35.453 > 15 22 Cl 0.23360219338838 0.23360219338838 0.11398955080076 35.453 > 16 23 Cl 0.76639780661162 0.23360219338838 0.88601044919924 35.453 > 7 24 Cl 0.26639780661162 0.73360219338838 0.61398955080076 35.453 > 8 25 Cl 0.73360219338838 0.26639780661162 0.61398955080076 35.453 > 9 26 Cl 0.23360219338838 0.23360219338838 0.88601044919924 35.453 > 10 27 Cl 0.26639780661162 0.26639780661162 0.61398955080076 35.453 > 11 28 Cl 0.50000000000000 0.50000000000000 0.74157893065819 35.453 > 12 29 Cl 0.23360219338838 0.76639780661162 0.88601044919924 35.453 > 13 30 Cl 0.76639780661162 0.76639780661162 0.88601044919924 35.453 > 14 31 Cl 0.00000000000000 0.00000000000000 0.75842106934181 35.453 > 15 32 Cl 0.73360219338838 0.73360219338838 0.61398955080076 35.453 > 16 *33 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 17 34 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 17 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.275189360000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.275189360000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.918309640000000 Atomic positions (fractional): *1 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 1 *5 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 2 6 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 2 7 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 2 8 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 2 9 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 3 10 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 3 11 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 3 12 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 3 13 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 4 14 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 4 15 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 4 16 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 4 17 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 1 18 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 1 19 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 1 20 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 1 21 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 2 22 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 2 23 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 2 24 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 2 25 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 3 26 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 3 27 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 3 28 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 3 29 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 4 30 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 4 31 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 4 32 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 4 *33 Ru 0.00000000000000 0.00000000000000 0.10541501046150 101.070 > 5 34 Ru 0.50000000000000 0.00000000000000 0.10541501046150 101.070 > 5 35 Ru 0.00000000000000 0.50000000000000 0.10541501046150 101.070 > 5 36 Ru 0.50000000000000 0.50000000000000 0.10541501046150 101.070 > 5 37 Ru 0.25000000000000 0.25000000000000 0.39458498953850 101.070 > 6 38 Ru 0.75000000000000 0.25000000000000 0.39458498953850 101.070 > 6 39 Ru 0.25000000000000 0.75000000000000 0.39458498953850 101.070 > 6 40 Ru 0.75000000000000 0.75000000000000 0.39458498953850 101.070 > 6 41 Ru 0.25000000000000 0.25000000000000 0.60541501046150 101.070 > 5 42 Ru 0.75000000000000 0.25000000000000 0.60541501046150 101.070 > 5 43 Ru 0.25000000000000 0.75000000000000 0.60541501046150 101.070 > 5 44 Ru 0.75000000000000 0.75000000000000 0.60541501046150 101.070 > 5 45 Ru 0.00000000000000 0.00000000000000 0.89458498953850 101.070 > 6 46 Ru 0.50000000000000 0.00000000000000 0.89458498953850 101.070 > 6 47 Ru 0.00000000000000 0.50000000000000 0.89458498953850 101.070 > 6 48 Ru 0.50000000000000 0.50000000000000 0.89458498953850 101.070 > 6 *49 Cl 0.13319890330581 0.36680109669419 0.38601044919924 35.453 > 7 50 Cl 0.63319890330581 0.36680109669419 0.38601044919924 35.453 > 7 51 Cl 0.13319890330581 0.86680109669419 0.38601044919924 35.453 > 7 52 Cl 0.63319890330581 0.86680109669419 0.38601044919924 35.453 > 7 53 Cl 0.38319890330581 0.11680109669419 0.11398955080076 35.453 > 8 54 Cl 0.88319890330581 0.11680109669419 0.11398955080076 35.453 > 8 55 Cl 0.38319890330581 0.61680109669419 0.11398955080076 35.453 > 8 56 Cl 0.88319890330581 0.61680109669419 0.11398955080076 35.453 > 8 57 Cl 0.11680109669419 0.38319890330581 0.11398955080076 35.453 > 9 58 Cl 0.61680109669419 0.38319890330581 0.11398955080076 35.453 > 9 59 Cl 0.11680109669419 0.88319890330581 0.11398955080076 35.453 > 9 60 Cl 0.61680109669419 0.88319890330581 0.11398955080076 35.453 > 9 61 Cl 0.36680109669419 0.36680109669419 0.38601044919924 35.453 > 10 62 Cl 0.86680109669419 0.36680109669419 0.38601044919924 35.453 > 10 63 Cl 0.36680109669419 0.86680109669419 0.38601044919924 35.453 > 10 64 Cl 0.86680109669419 0.86680109669419 0.38601044919924 35.453 > 10 65 Cl 0.38319890330581 0.38319890330581 0.11398955080076 35.453 > 11 66 Cl 0.88319890330581 0.38319890330581 0.11398955080076 35.453 > 11 67 Cl 0.38319890330581 0.88319890330581 0.11398955080076 35.453 > 11 68 Cl 0.88319890330581 0.88319890330581 0.11398955080076 35.453 > 11 *69 Cl 0.00000000000000 0.00000000000000 0.24157893065819 35.453 > 12 70 Cl 0.50000000000000 0.00000000000000 0.24157893065819 35.453 > 12 71 Cl 0.00000000000000 0.50000000000000 0.24157893065819 35.453 > 12 72 Cl 0.50000000000000 0.50000000000000 0.24157893065819 35.453 > 12 73 Cl 0.36680109669419 0.13319890330581 0.38601044919924 35.453 > 13 74 Cl 0.86680109669419 0.13319890330581 0.38601044919924 35.453 > 13 75 Cl 0.36680109669419 0.63319890330581 0.38601044919924 35.453 > 13 76 Cl 0.86680109669419 0.63319890330581 0.38601044919924 35.453 > 13 77 Cl 0.13319890330581 0.13319890330581 0.38601044919924 35.453 > 14 78 Cl 0.63319890330581 0.13319890330581 0.38601044919924 35.453 > 14 79 Cl 0.13319890330581 0.63319890330581 0.38601044919924 35.453 > 14 80 Cl 0.63319890330581 0.63319890330581 0.38601044919924 35.453 > 14 81 Cl 0.25000000000000 0.25000000000000 0.25842106934182 35.453 > 15 82 Cl 0.75000000000000 0.25000000000000 0.25842106934182 35.453 > 15 83 Cl 0.25000000000000 0.75000000000000 0.25842106934182 35.453 > 15 84 Cl 0.75000000000000 0.75000000000000 0.25842106934182 35.453 > 15 85 Cl 0.11680109669419 0.11680109669419 0.11398955080076 35.453 > 16 86 Cl 0.61680109669419 0.11680109669419 0.11398955080076 35.453 > 16 87 Cl 0.11680109669419 0.61680109669419 0.11398955080076 35.453 > 16 88 Cl 0.61680109669419 0.61680109669419 0.11398955080076 35.453 > 16 89 Cl 0.38319890330581 0.11680109669419 0.88601044919924 35.453 > 7 90 Cl 0.88319890330581 0.11680109669419 0.88601044919924 35.453 > 7 91 Cl 0.38319890330581 0.61680109669419 0.88601044919924 35.453 > 7 92 Cl 0.88319890330581 0.61680109669419 0.88601044919924 35.453 > 7 93 Cl 0.13319890330581 0.36680109669419 0.61398955080076 35.453 > 8 94 Cl 0.63319890330581 0.36680109669419 0.61398955080076 35.453 > 8 95 Cl 0.13319890330581 0.86680109669419 0.61398955080076 35.453 > 8 96 Cl 0.63319890330581 0.86680109669419 0.61398955080076 35.453 > 8 97 Cl 0.36680109669419 0.13319890330581 0.61398955080076 35.453 > 9 98 Cl 0.86680109669419 0.13319890330581 0.61398955080076 35.453 > 9 99 Cl 0.36680109669419 0.63319890330581 0.61398955080076 35.453 > 9 100 Cl 0.86680109669419 0.63319890330581 0.61398955080076 35.453 > 9 101 Cl 0.11680109669419 0.11680109669419 0.88601044919924 35.453 > 10 102 Cl 0.61680109669419 0.11680109669419 0.88601044919924 35.453 > 10 103 Cl 0.11680109669419 0.61680109669419 0.88601044919924 35.453 > 10 104 Cl 0.61680109669419 0.61680109669419 0.88601044919924 35.453 > 10 105 Cl 0.13319890330581 0.13319890330581 0.61398955080076 35.453 > 11 106 Cl 0.63319890330581 0.13319890330581 0.61398955080076 35.453 > 11 107 Cl 0.13319890330581 0.63319890330581 0.61398955080076 35.453 > 11 108 Cl 0.63319890330581 0.63319890330581 0.61398955080076 35.453 > 11 109 Cl 0.25000000000000 0.25000000000000 0.74157893065819 35.453 > 12 110 Cl 0.75000000000000 0.25000000000000 0.74157893065819 35.453 > 12 111 Cl 0.25000000000000 0.75000000000000 0.74157893065819 35.453 > 12 112 Cl 0.75000000000000 0.75000000000000 0.74157893065819 35.453 > 12 113 Cl 0.11680109669419 0.38319890330581 0.88601044919924 35.453 > 13 114 Cl 0.61680109669419 0.38319890330581 0.88601044919924 35.453 > 13 115 Cl 0.11680109669419 0.88319890330581 0.88601044919924 35.453 > 13 116 Cl 0.61680109669419 0.88319890330581 0.88601044919924 35.453 > 13 117 Cl 0.38319890330581 0.38319890330581 0.88601044919924 35.453 > 14 118 Cl 0.88319890330581 0.38319890330581 0.88601044919924 35.453 > 14 119 Cl 0.38319890330581 0.88319890330581 0.88601044919924 35.453 > 14 120 Cl 0.88319890330581 0.88319890330581 0.88601044919924 35.453 > 14 121 Cl 0.00000000000000 0.00000000000000 0.75842106934181 35.453 > 15 122 Cl 0.50000000000000 0.00000000000000 0.75842106934181 35.453 > 15 123 Cl 0.00000000000000 0.50000000000000 0.75842106934181 35.453 > 15 124 Cl 0.50000000000000 0.50000000000000 0.75842106934181 35.453 > 15 125 Cl 0.36680109669419 0.36680109669419 0.61398955080076 35.453 > 16 126 Cl 0.86680109669419 0.36680109669419 0.61398955080076 35.453 > 16 127 Cl 0.36680109669419 0.86680109669419 0.61398955080076 35.453 > 16 128 Cl 0.86680109669419 0.86680109669419 0.61398955080076 35.453 > 16 *129 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 17 130 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 17 131 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 17 132 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 17 133 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 17 134 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 17 135 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 17 136 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 17 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2886166 0.0000000 0.0000000 0.0000000 3.2886166 0.0000000 0.0000000 0.0000000 5.3538422 -------------------------- Born effective charges -------------------------- 1 K 0.6639857 -0.0000000 0.0000000 -0.0000000 1.6560522 0.0000000 0.0000000 -0.0000000 1.7615220 2 K 1.2718284 -0.0000000 0.0000000 -0.0000000 1.2718284 0.0000000 0.0000000 -0.0000000 2.4885410 3 K 1.2718284 -0.0000000 0.0000000 -0.0000000 1.2718284 0.0000000 0.0000000 -0.0000000 2.4885410 4 K 1.6560522 -0.0000000 0.0000000 -0.0000000 0.6639857 0.0000000 0.0000000 -0.0000000 1.7615220 5 Ru 1.6959282 -0.0000000 0.0000000 -0.0000000 1.6959282 0.0000000 0.0000000 -0.0000000 -6.1985892 6 Ru 1.6959282 -0.0000000 0.0000000 -0.0000000 1.6959282 0.0000000 0.0000000 -0.0000000 -6.1985892 7 Cl -0.9244706 0.4282630 0.0046428 0.4282630 -0.9244706 -0.0046428 -0.1883751 0.1883751 0.4817560 8 Cl -0.9244706 0.4282630 -0.0046428 0.4282630 -0.9244706 0.0046428 0.1883751 -0.1883751 0.4817560 9 Cl -0.9244706 0.4282630 0.0046428 0.4282630 -0.9244706 -0.0046428 -0.1883751 0.1883751 0.4817560 10 Cl -0.9244706 -0.4282630 -0.0046428 -0.4282630 -0.9244706 -0.0046428 0.1883751 0.1883751 0.4817560 11 Cl -0.9244706 -0.4282630 -0.0046428 -0.4282630 -0.9244706 -0.0046428 0.1883751 0.1883751 0.4817560 12 Cl -0.3779958 -0.0000000 0.0000000 -0.0000000 -0.3779958 0.0000000 0.0000000 -0.0000000 -1.5604601 13 Cl -0.9244706 0.4282630 -0.0046428 0.4282630 -0.9244706 0.0046428 0.1883751 -0.1883751 0.4817560 14 Cl -0.9244706 -0.4282630 0.0046428 -0.4282630 -0.9244706 0.0046428 -0.1883751 -0.1883751 0.4817560 15 Cl -0.3779958 -0.0000000 0.0000000 -0.0000000 -0.3779958 0.0000000 0.0000000 -0.0000000 -1.5604601 16 Cl -0.9244706 -0.4282630 0.0046428 -0.4282630 -0.9244706 0.0046428 -0.1883751 -0.1883751 0.4817560 17 O -0.1037944 -0.0000000 0.0000000 -0.0000000 -0.1037944 0.0000000 0.0000000 -0.0000000 3.1639248 ---------------------------------------------------------------------------- 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: 408/408 Permutation basis: 12786/12786 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 798 Number of blocks in projector: 805 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 127 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (798, 782), data: False |-- (1, 1), data: True |-- (127, 126), data: True |-- (160, 154), data: True |-- (248, 241), data: True |-- (262, 260), data: True ----- Solver_atoms: 1 -- 136 / 136 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 160 - Time: 0.236 Solver_block: 160 / 160 - Time: 0.173 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.424 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 408/408 Permutation basis: 12786/12786 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 798 Number of blocks in projector: 805 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 127 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (798, 782), data: False |-- (1, 1), data: True |-- (127, 126), data: True |-- (160, 154), data: True |-- (248, 241), data: True |-- (262, 260), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 15:57:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:57:11]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.568797340000001 3.568797340000001 8.459154820000000 b 3.568797340000001 -3.568797340000001 8.459154820000000 c 3.568797340000001 3.568797340000001 -8.459154820000000 Atomic positions (fractional): 1 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 2 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 3 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 4 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 5 Ru 0.10541501046150 0.10541501046150 0.00000000000000 101.070 6 Ru 0.89458498953850 0.89458498953850 0.00000000000000 101.070 7 Cl 0.11961264258762 0.65240825581087 0.00000000000000 35.453 8 Cl 0.34759174418913 0.88038735741238 0.00000000000000 35.453 9 Cl 0.88038735741238 0.34759174418913 0.00000000000000 35.453 10 Cl 0.11961264258762 0.11961264258762 0.46720438677675 35.453 11 Cl 0.88038735741238 0.88038735741238 0.53279561322325 35.453 12 Cl 0.24157893065819 0.24157893065819 0.00000000000000 35.453 13 Cl 0.65240825581087 0.11961264258762 0.00000000000000 35.453 14 Cl 0.65240825581087 0.65240825581087 0.53279561322325 35.453 15 Cl 0.75842106934181 0.75842106934181 0.00000000000000 35.453 16 Cl 0.34759174418913 0.34759174418913 0.46720438677675 35.453 17 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.275189360000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.275189360000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.918309640000000 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 5 6 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 5 7 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 5 8 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 5 9 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 9 10 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 9 11 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 9 12 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 9 13 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 13 14 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 13 15 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 13 16 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 13 17 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 1 18 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 1 19 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 1 20 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 1 21 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 5 22 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 5 23 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 5 24 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 5 25 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 9 26 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 9 27 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 9 28 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 9 29 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 13 30 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 13 31 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 13 32 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 13 33 Ru 0.00000000000000 0.00000000000000 0.10541501046150 101.070 > 33 34 Ru 0.50000000000000 0.00000000000000 0.10541501046150 101.070 > 33 35 Ru 0.00000000000000 0.50000000000000 0.10541501046150 101.070 > 33 36 Ru 0.50000000000000 0.50000000000000 0.10541501046150 101.070 > 33 37 Ru 0.25000000000000 0.25000000000000 0.39458498953850 101.070 > 37 38 Ru 0.75000000000000 0.25000000000000 0.39458498953850 101.070 > 37 39 Ru 0.25000000000000 0.75000000000000 0.39458498953850 101.070 > 37 40 Ru 0.75000000000000 0.75000000000000 0.39458498953850 101.070 > 37 41 Ru 0.25000000000000 0.25000000000000 0.60541501046150 101.070 > 33 42 Ru 0.75000000000000 0.25000000000000 0.60541501046150 101.070 > 33 43 Ru 0.25000000000000 0.75000000000000 0.60541501046150 101.070 > 33 44 Ru 0.75000000000000 0.75000000000000 0.60541501046150 101.070 > 33 45 Ru 0.00000000000000 0.00000000000000 0.89458498953850 101.070 > 37 46 Ru 0.50000000000000 0.00000000000000 0.89458498953850 101.070 > 37 47 Ru 0.00000000000000 0.50000000000000 0.89458498953850 101.070 > 37 48 Ru 0.50000000000000 0.50000000000000 0.89458498953850 101.070 > 37 49 Cl 0.13319890330581 0.36680109669419 0.38601044919924 35.453 > 49 50 Cl 0.63319890330581 0.36680109669419 0.38601044919924 35.453 > 49 51 Cl 0.13319890330581 0.86680109669419 0.38601044919924 35.453 > 49 52 Cl 0.63319890330581 0.86680109669419 0.38601044919924 35.453 > 49 53 Cl 0.38319890330581 0.11680109669419 0.11398955080076 35.453 > 53 54 Cl 0.88319890330581 0.11680109669419 0.11398955080076 35.453 > 53 55 Cl 0.38319890330581 0.61680109669419 0.11398955080076 35.453 > 53 56 Cl 0.88319890330581 0.61680109669419 0.11398955080076 35.453 > 53 57 Cl 0.11680109669419 0.38319890330581 0.11398955080076 35.453 > 57 58 Cl 0.61680109669419 0.38319890330581 0.11398955080076 35.453 > 57 59 Cl 0.11680109669419 0.88319890330581 0.11398955080076 35.453 > 57 60 Cl 0.61680109669419 0.88319890330581 0.11398955080076 35.453 > 57 61 Cl 0.36680109669419 0.36680109669419 0.38601044919924 35.453 > 61 62 Cl 0.86680109669419 0.36680109669419 0.38601044919924 35.453 > 61 63 Cl 0.36680109669419 0.86680109669419 0.38601044919924 35.453 > 61 64 Cl 0.86680109669419 0.86680109669419 0.38601044919924 35.453 > 61 65 Cl 0.38319890330581 0.38319890330581 0.11398955080076 35.453 > 65 66 Cl 0.88319890330581 0.38319890330581 0.11398955080076 35.453 > 65 67 Cl 0.38319890330581 0.88319890330581 0.11398955080076 35.453 > 65 68 Cl 0.88319890330581 0.88319890330581 0.11398955080076 35.453 > 65 69 Cl 0.00000000000000 0.00000000000000 0.24157893065819 35.453 > 69 70 Cl 0.50000000000000 0.00000000000000 0.24157893065819 35.453 > 69 71 Cl 0.00000000000000 0.50000000000000 0.24157893065819 35.453 > 69 72 Cl 0.50000000000000 0.50000000000000 0.24157893065819 35.453 > 69 73 Cl 0.36680109669419 0.13319890330581 0.38601044919924 35.453 > 73 74 Cl 0.86680109669419 0.13319890330581 0.38601044919924 35.453 > 73 75 Cl 0.36680109669419 0.63319890330581 0.38601044919924 35.453 > 73 76 Cl 0.86680109669419 0.63319890330581 0.38601044919924 35.453 > 73 77 Cl 0.13319890330581 0.13319890330581 0.38601044919924 35.453 > 77 78 Cl 0.63319890330581 0.13319890330581 0.38601044919924 35.453 > 77 79 Cl 0.13319890330581 0.63319890330581 0.38601044919924 35.453 > 77 80 Cl 0.63319890330581 0.63319890330581 0.38601044919924 35.453 > 77 81 Cl 0.25000000000000 0.25000000000000 0.25842106934182 35.453 > 81 82 Cl 0.75000000000000 0.25000000000000 0.25842106934182 35.453 > 81 83 Cl 0.25000000000000 0.75000000000000 0.25842106934182 35.453 > 81 84 Cl 0.75000000000000 0.75000000000000 0.25842106934182 35.453 > 81 85 Cl 0.11680109669419 0.11680109669419 0.11398955080076 35.453 > 85 86 Cl 0.61680109669419 0.11680109669419 0.11398955080076 35.453 > 85 87 Cl 0.11680109669419 0.61680109669419 0.11398955080076 35.453 > 85 88 Cl 0.61680109669419 0.61680109669419 0.11398955080076 35.453 > 85 89 Cl 0.38319890330581 0.11680109669419 0.88601044919924 35.453 > 49 90 Cl 0.88319890330581 0.11680109669419 0.88601044919924 35.453 > 49 91 Cl 0.38319890330581 0.61680109669419 0.88601044919924 35.453 > 49 92 Cl 0.88319890330581 0.61680109669419 0.88601044919924 35.453 > 49 93 Cl 0.13319890330581 0.36680109669419 0.61398955080076 35.453 > 53 94 Cl 0.63319890330581 0.36680109669419 0.61398955080076 35.453 > 53 95 Cl 0.13319890330581 0.86680109669419 0.61398955080076 35.453 > 53 96 Cl 0.63319890330581 0.86680109669419 0.61398955080076 35.453 > 53 97 Cl 0.36680109669419 0.13319890330581 0.61398955080076 35.453 > 57 98 Cl 0.86680109669419 0.13319890330581 0.61398955080076 35.453 > 57 99 Cl 0.36680109669419 0.63319890330581 0.61398955080076 35.453 > 57 100 Cl 0.86680109669419 0.63319890330581 0.61398955080076 35.453 > 57 101 Cl 0.11680109669419 0.11680109669419 0.88601044919924 35.453 > 61 102 Cl 0.61680109669419 0.11680109669419 0.88601044919924 35.453 > 61 103 Cl 0.11680109669419 0.61680109669419 0.88601044919924 35.453 > 61 104 Cl 0.61680109669419 0.61680109669419 0.88601044919924 35.453 > 61 105 Cl 0.13319890330581 0.13319890330581 0.61398955080076 35.453 > 65 106 Cl 0.63319890330581 0.13319890330581 0.61398955080076 35.453 > 65 107 Cl 0.13319890330581 0.63319890330581 0.61398955080076 35.453 > 65 108 Cl 0.63319890330581 0.63319890330581 0.61398955080076 35.453 > 65 109 Cl 0.25000000000000 0.25000000000000 0.74157893065819 35.453 > 69 110 Cl 0.75000000000000 0.25000000000000 0.74157893065819 35.453 > 69 111 Cl 0.25000000000000 0.75000000000000 0.74157893065819 35.453 > 69 112 Cl 0.75000000000000 0.75000000000000 0.74157893065819 35.453 > 69 113 Cl 0.11680109669419 0.38319890330581 0.88601044919924 35.453 > 73 114 Cl 0.61680109669419 0.38319890330581 0.88601044919924 35.453 > 73 115 Cl 0.11680109669419 0.88319890330581 0.88601044919924 35.453 > 73 116 Cl 0.61680109669419 0.88319890330581 0.88601044919924 35.453 > 73 117 Cl 0.38319890330581 0.38319890330581 0.88601044919924 35.453 > 77 118 Cl 0.88319890330581 0.38319890330581 0.88601044919924 35.453 > 77 119 Cl 0.38319890330581 0.88319890330581 0.88601044919924 35.453 > 77 120 Cl 0.88319890330581 0.88319890330581 0.88601044919924 35.453 > 77 121 Cl 0.00000000000000 0.00000000000000 0.75842106934181 35.453 > 81 122 Cl 0.50000000000000 0.00000000000000 0.75842106934181 35.453 > 81 123 Cl 0.00000000000000 0.50000000000000 0.75842106934181 35.453 > 81 124 Cl 0.50000000000000 0.50000000000000 0.75842106934181 35.453 > 81 125 Cl 0.36680109669419 0.36680109669419 0.61398955080076 35.453 > 85 126 Cl 0.86680109669419 0.36680109669419 0.61398955080076 35.453 > 85 127 Cl 0.36680109669419 0.86680109669419 0.61398955080076 35.453 > 85 128 Cl 0.86680109669419 0.86680109669419 0.61398955080076 35.453 > 85 129 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 129 130 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 129 131 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 129 132 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 129 133 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 129 134 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 129 135 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 129 136 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2886166 0.0000000 0.0000000 0.0000000 3.2886166 0.0000000 0.0000000 0.0000000 5.3538422 -------------------------- Born effective charges -------------------------- 1 K 0.6639857 -0.0000000 0.0000000 -0.0000000 1.6560522 0.0000000 0.0000000 -0.0000000 1.7615220 2 K 1.2718284 -0.0000000 0.0000000 -0.0000000 1.2718284 0.0000000 0.0000000 -0.0000000 2.4885410 3 K 1.2718284 -0.0000000 0.0000000 -0.0000000 1.2718284 0.0000000 0.0000000 -0.0000000 2.4885410 4 K 1.6560522 -0.0000000 0.0000000 -0.0000000 0.6639857 0.0000000 0.0000000 -0.0000000 1.7615220 5 Ru 1.6959282 -0.0000000 0.0000000 -0.0000000 1.6959282 0.0000000 0.0000000 -0.0000000 -6.1985892 6 Ru 1.6959282 -0.0000000 0.0000000 -0.0000000 1.6959282 0.0000000 0.0000000 -0.0000000 -6.1985892 7 Cl -0.9244706 0.4282630 0.0046428 0.4282630 -0.9244706 -0.0046428 -0.1883751 0.1883751 0.4817560 8 Cl -0.9244706 0.4282630 -0.0046428 0.4282630 -0.9244706 0.0046428 0.1883751 -0.1883751 0.4817560 9 Cl -0.9244706 0.4282630 0.0046428 0.4282630 -0.9244706 -0.0046428 -0.1883751 0.1883751 0.4817560 10 Cl -0.9244706 -0.4282630 -0.0046428 -0.4282630 -0.9244706 -0.0046428 0.1883751 0.1883751 0.4817560 11 Cl -0.9244706 -0.4282630 -0.0046428 -0.4282630 -0.9244706 -0.0046428 0.1883751 0.1883751 0.4817560 12 Cl -0.3779958 -0.0000000 0.0000000 -0.0000000 -0.3779958 0.0000000 0.0000000 -0.0000000 -1.5604601 13 Cl -0.9244706 0.4282630 -0.0046428 0.4282630 -0.9244706 0.0046428 0.1883751 -0.1883751 0.4817560 14 Cl -0.9244706 -0.4282630 0.0046428 -0.4282630 -0.9244706 0.0046428 -0.1883751 -0.1883751 0.4817560 15 Cl -0.3779958 -0.0000000 0.0000000 -0.0000000 -0.3779958 0.0000000 0.0000000 -0.0000000 -1.5604601 16 Cl -0.9244706 -0.4282630 0.0046428 -0.4282630 -0.9244706 0.0046428 -0.1883751 -0.1883751 0.4817560 17 O -0.1037944 -0.0000000 0.0000000 -0.0000000 -0.1037944 0.0000000 0.0000000 -0.0000000 3.1639248 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xzx) -0.00000002 (xzx) -0.00000002 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:57:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:57:23]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.568797340000001 3.568797340000001 8.459154820000000 b 3.568797340000001 -3.568797340000001 8.459154820000000 c 3.568797340000001 3.568797340000001 -8.459154820000000 Atomic positions (fractional): 1 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 2 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 3 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 4 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 5 Ru 0.10541501046150 0.10541501046150 0.00000000000000 101.070 6 Ru 0.89458498953850 0.89458498953850 0.00000000000000 101.070 7 Cl 0.11961264258762 0.65240825581087 0.00000000000000 35.453 8 Cl 0.34759174418913 0.88038735741238 0.00000000000000 35.453 9 Cl 0.88038735741238 0.34759174418913 0.00000000000000 35.453 10 Cl 0.11961264258762 0.11961264258762 0.46720438677675 35.453 11 Cl 0.88038735741238 0.88038735741238 0.53279561322325 35.453 12 Cl 0.24157893065819 0.24157893065819 0.00000000000000 35.453 13 Cl 0.65240825581087 0.11961264258762 0.00000000000000 35.453 14 Cl 0.65240825581087 0.65240825581087 0.53279561322325 35.453 15 Cl 0.75842106934181 0.75842106934181 0.00000000000000 35.453 16 Cl 0.34759174418913 0.34759174418913 0.46720438677675 35.453 17 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.275189360000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.275189360000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.918309640000000 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 5 6 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 5 7 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 5 8 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 5 9 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 9 10 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 9 11 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 9 12 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 9 13 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 13 14 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 13 15 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 13 16 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 13 17 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 1 18 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 1 19 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 1 20 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 1 21 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 5 22 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 5 23 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 5 24 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 5 25 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 9 26 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 9 27 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 9 28 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 9 29 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 13 30 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 13 31 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 13 32 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 13 33 Ru 0.00000000000000 0.00000000000000 0.10541501046150 101.070 > 33 34 Ru 0.50000000000000 0.00000000000000 0.10541501046150 101.070 > 33 35 Ru 0.00000000000000 0.50000000000000 0.10541501046150 101.070 > 33 36 Ru 0.50000000000000 0.50000000000000 0.10541501046150 101.070 > 33 37 Ru 0.25000000000000 0.25000000000000 0.39458498953850 101.070 > 37 38 Ru 0.75000000000000 0.25000000000000 0.39458498953850 101.070 > 37 39 Ru 0.25000000000000 0.75000000000000 0.39458498953850 101.070 > 37 40 Ru 0.75000000000000 0.75000000000000 0.39458498953850 101.070 > 37 41 Ru 0.25000000000000 0.25000000000000 0.60541501046150 101.070 > 33 42 Ru 0.75000000000000 0.25000000000000 0.60541501046150 101.070 > 33 43 Ru 0.25000000000000 0.75000000000000 0.60541501046150 101.070 > 33 44 Ru 0.75000000000000 0.75000000000000 0.60541501046150 101.070 > 33 45 Ru 0.00000000000000 0.00000000000000 0.89458498953850 101.070 > 37 46 Ru 0.50000000000000 0.00000000000000 0.89458498953850 101.070 > 37 47 Ru 0.00000000000000 0.50000000000000 0.89458498953850 101.070 > 37 48 Ru 0.50000000000000 0.50000000000000 0.89458498953850 101.070 > 37 49 Cl 0.13319890330581 0.36680109669419 0.38601044919924 35.453 > 49 50 Cl 0.63319890330581 0.36680109669419 0.38601044919924 35.453 > 49 51 Cl 0.13319890330581 0.86680109669419 0.38601044919924 35.453 > 49 52 Cl 0.63319890330581 0.86680109669419 0.38601044919924 35.453 > 49 53 Cl 0.38319890330581 0.11680109669419 0.11398955080076 35.453 > 53 54 Cl 0.88319890330581 0.11680109669419 0.11398955080076 35.453 > 53 55 Cl 0.38319890330581 0.61680109669419 0.11398955080076 35.453 > 53 56 Cl 0.88319890330581 0.61680109669419 0.11398955080076 35.453 > 53 57 Cl 0.11680109669419 0.38319890330581 0.11398955080076 35.453 > 57 58 Cl 0.61680109669419 0.38319890330581 0.11398955080076 35.453 > 57 59 Cl 0.11680109669419 0.88319890330581 0.11398955080076 35.453 > 57 60 Cl 0.61680109669419 0.88319890330581 0.11398955080076 35.453 > 57 61 Cl 0.36680109669419 0.36680109669419 0.38601044919924 35.453 > 61 62 Cl 0.86680109669419 0.36680109669419 0.38601044919924 35.453 > 61 63 Cl 0.36680109669419 0.86680109669419 0.38601044919924 35.453 > 61 64 Cl 0.86680109669419 0.86680109669419 0.38601044919924 35.453 > 61 65 Cl 0.38319890330581 0.38319890330581 0.11398955080076 35.453 > 65 66 Cl 0.88319890330581 0.38319890330581 0.11398955080076 35.453 > 65 67 Cl 0.38319890330581 0.88319890330581 0.11398955080076 35.453 > 65 68 Cl 0.88319890330581 0.88319890330581 0.11398955080076 35.453 > 65 69 Cl 0.00000000000000 0.00000000000000 0.24157893065819 35.453 > 69 70 Cl 0.50000000000000 0.00000000000000 0.24157893065819 35.453 > 69 71 Cl 0.00000000000000 0.50000000000000 0.24157893065819 35.453 > 69 72 Cl 0.50000000000000 0.50000000000000 0.24157893065819 35.453 > 69 73 Cl 0.36680109669419 0.13319890330581 0.38601044919924 35.453 > 73 74 Cl 0.86680109669419 0.13319890330581 0.38601044919924 35.453 > 73 75 Cl 0.36680109669419 0.63319890330581 0.38601044919924 35.453 > 73 76 Cl 0.86680109669419 0.63319890330581 0.38601044919924 35.453 > 73 77 Cl 0.13319890330581 0.13319890330581 0.38601044919924 35.453 > 77 78 Cl 0.63319890330581 0.13319890330581 0.38601044919924 35.453 > 77 79 Cl 0.13319890330581 0.63319890330581 0.38601044919924 35.453 > 77 80 Cl 0.63319890330581 0.63319890330581 0.38601044919924 35.453 > 77 81 Cl 0.25000000000000 0.25000000000000 0.25842106934182 35.453 > 81 82 Cl 0.75000000000000 0.25000000000000 0.25842106934182 35.453 > 81 83 Cl 0.25000000000000 0.75000000000000 0.25842106934182 35.453 > 81 84 Cl 0.75000000000000 0.75000000000000 0.25842106934182 35.453 > 81 85 Cl 0.11680109669419 0.11680109669419 0.11398955080076 35.453 > 85 86 Cl 0.61680109669419 0.11680109669419 0.11398955080076 35.453 > 85 87 Cl 0.11680109669419 0.61680109669419 0.11398955080076 35.453 > 85 88 Cl 0.61680109669419 0.61680109669419 0.11398955080076 35.453 > 85 89 Cl 0.38319890330581 0.11680109669419 0.88601044919924 35.453 > 49 90 Cl 0.88319890330581 0.11680109669419 0.88601044919924 35.453 > 49 91 Cl 0.38319890330581 0.61680109669419 0.88601044919924 35.453 > 49 92 Cl 0.88319890330581 0.61680109669419 0.88601044919924 35.453 > 49 93 Cl 0.13319890330581 0.36680109669419 0.61398955080076 35.453 > 53 94 Cl 0.63319890330581 0.36680109669419 0.61398955080076 35.453 > 53 95 Cl 0.13319890330581 0.86680109669419 0.61398955080076 35.453 > 53 96 Cl 0.63319890330581 0.86680109669419 0.61398955080076 35.453 > 53 97 Cl 0.36680109669419 0.13319890330581 0.61398955080076 35.453 > 57 98 Cl 0.86680109669419 0.13319890330581 0.61398955080076 35.453 > 57 99 Cl 0.36680109669419 0.63319890330581 0.61398955080076 35.453 > 57 100 Cl 0.86680109669419 0.63319890330581 0.61398955080076 35.453 > 57 101 Cl 0.11680109669419 0.11680109669419 0.88601044919924 35.453 > 61 102 Cl 0.61680109669419 0.11680109669419 0.88601044919924 35.453 > 61 103 Cl 0.11680109669419 0.61680109669419 0.88601044919924 35.453 > 61 104 Cl 0.61680109669419 0.61680109669419 0.88601044919924 35.453 > 61 105 Cl 0.13319890330581 0.13319890330581 0.61398955080076 35.453 > 65 106 Cl 0.63319890330581 0.13319890330581 0.61398955080076 35.453 > 65 107 Cl 0.13319890330581 0.63319890330581 0.61398955080076 35.453 > 65 108 Cl 0.63319890330581 0.63319890330581 0.61398955080076 35.453 > 65 109 Cl 0.25000000000000 0.25000000000000 0.74157893065819 35.453 > 69 110 Cl 0.75000000000000 0.25000000000000 0.74157893065819 35.453 > 69 111 Cl 0.25000000000000 0.75000000000000 0.74157893065819 35.453 > 69 112 Cl 0.75000000000000 0.75000000000000 0.74157893065819 35.453 > 69 113 Cl 0.11680109669419 0.38319890330581 0.88601044919924 35.453 > 73 114 Cl 0.61680109669419 0.38319890330581 0.88601044919924 35.453 > 73 115 Cl 0.11680109669419 0.88319890330581 0.88601044919924 35.453 > 73 116 Cl 0.61680109669419 0.88319890330581 0.88601044919924 35.453 > 73 117 Cl 0.38319890330581 0.38319890330581 0.88601044919924 35.453 > 77 118 Cl 0.88319890330581 0.38319890330581 0.88601044919924 35.453 > 77 119 Cl 0.38319890330581 0.88319890330581 0.88601044919924 35.453 > 77 120 Cl 0.88319890330581 0.88319890330581 0.88601044919924 35.453 > 77 121 Cl 0.00000000000000 0.00000000000000 0.75842106934181 35.453 > 81 122 Cl 0.50000000000000 0.00000000000000 0.75842106934181 35.453 > 81 123 Cl 0.00000000000000 0.50000000000000 0.75842106934181 35.453 > 81 124 Cl 0.50000000000000 0.50000000000000 0.75842106934181 35.453 > 81 125 Cl 0.36680109669419 0.36680109669419 0.61398955080076 35.453 > 85 126 Cl 0.86680109669419 0.36680109669419 0.61398955080076 35.453 > 85 127 Cl 0.36680109669419 0.86680109669419 0.61398955080076 35.453 > 85 128 Cl 0.86680109669419 0.86680109669419 0.61398955080076 35.453 > 85 129 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 129 130 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 129 131 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 129 132 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 129 133 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 129 134 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 129 135 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 129 136 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2886166 0.0000000 0.0000000 0.0000000 3.2886166 0.0000000 0.0000000 0.0000000 5.3538422 -------------------------- Born effective charges -------------------------- 1 K 0.6639857 -0.0000000 0.0000000 -0.0000000 1.6560522 0.0000000 0.0000000 -0.0000000 1.7615220 2 K 1.2718284 -0.0000000 0.0000000 -0.0000000 1.2718284 0.0000000 0.0000000 -0.0000000 2.4885410 3 K 1.2718284 -0.0000000 0.0000000 -0.0000000 1.2718284 0.0000000 0.0000000 -0.0000000 2.4885410 4 K 1.6560522 -0.0000000 0.0000000 -0.0000000 0.6639857 0.0000000 0.0000000 -0.0000000 1.7615220 5 Ru 1.6959282 -0.0000000 0.0000000 -0.0000000 1.6959282 0.0000000 0.0000000 -0.0000000 -6.1985892 6 Ru 1.6959282 -0.0000000 0.0000000 -0.0000000 1.6959282 0.0000000 0.0000000 -0.0000000 -6.1985892 7 Cl -0.9244706 0.4282630 0.0046428 0.4282630 -0.9244706 -0.0046428 -0.1883751 0.1883751 0.4817560 8 Cl -0.9244706 0.4282630 -0.0046428 0.4282630 -0.9244706 0.0046428 0.1883751 -0.1883751 0.4817560 9 Cl -0.9244706 0.4282630 0.0046428 0.4282630 -0.9244706 -0.0046428 -0.1883751 0.1883751 0.4817560 10 Cl -0.9244706 -0.4282630 -0.0046428 -0.4282630 -0.9244706 -0.0046428 0.1883751 0.1883751 0.4817560 11 Cl -0.9244706 -0.4282630 -0.0046428 -0.4282630 -0.9244706 -0.0046428 0.1883751 0.1883751 0.4817560 12 Cl -0.3779958 -0.0000000 0.0000000 -0.0000000 -0.3779958 0.0000000 0.0000000 -0.0000000 -1.5604601 13 Cl -0.9244706 0.4282630 -0.0046428 0.4282630 -0.9244706 0.0046428 0.1883751 -0.1883751 0.4817560 14 Cl -0.9244706 -0.4282630 0.0046428 -0.4282630 -0.9244706 0.0046428 -0.1883751 -0.1883751 0.4817560 15 Cl -0.3779958 -0.0000000 0.0000000 -0.0000000 -0.3779958 0.0000000 0.0000000 -0.0000000 -1.5604601 16 Cl -0.9244706 -0.4282630 0.0046428 -0.4282630 -0.9244706 0.0046428 -0.1883751 -0.1883751 0.4817560 17 O -0.1037944 -0.0000000 0.0000000 -0.0000000 -0.1037944 0.0000000 0.0000000 -0.0000000 3.1639248 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xzx) -0.00000002 (xzx) -0.00000002 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 42 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 3 3 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, Number of G-points: 301, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 40 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 1.294 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 4.043 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.380 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.376 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.639 ( 0.000 0.000 0.000) 0.000 5.639 ( 0.000 0.000 0.000) 0.000 7.957 ( 0.000 0.000 0.000) 0.000 8.161 ( 0.000 0.000 0.000) 0.000 8.367 ( 0.000 0.000 0.000) 0.000 8.409 ( 0.000 0.000 0.000) 0.000 8.682 ( 0.000 0.000 0.000) 0.000 9.240 ( 0.000 0.000 0.000) 0.000 9.240 ( 0.000 0.000 0.000) 0.000 9.598 ( 0.000 0.000 0.000) 0.000 9.598 ( 0.000 0.000 0.000) 0.000 9.777 ( 0.000 0.000 0.000) 0.000 10.921 ( 0.000 0.000 0.000) 0.000 15.203 ( 0.000 0.000 0.000) 0.000 15.203 ( 0.000 0.000 0.000) 0.000 28.930 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 11.815 11.815 0.000) 16.708 0.521 ( 12.452 12.452 0.000) 17.610 0.828 ( 19.440 19.440 0.000) 27.493 1.262 ( -1.454 -1.454 0.000) 2.056 1.268 ( -0.885 -0.885 0.000) 1.252 1.585 ( -0.913 -0.913 0.000) 1.291 1.779 ( -2.308 -2.308 0.000) 3.264 1.803 ( -7.960 -7.960 0.000) 11.257 1.860 ( 1.627 1.627 0.000) 2.301 2.008 ( 1.682 1.682 0.000) 2.379 2.168 ( 0.884 0.884 0.000) 1.250 2.295 ( 4.859 4.859 0.000) 6.872 2.370 ( 0.435 0.435 0.000) 0.615 2.475 ( 4.912 4.912 0.000) 6.947 2.482 ( -1.069 -1.069 0.000) 1.512 2.497 ( 0.279 0.279 0.000) 0.394 2.590 ( 2.547 2.547 0.000) 3.602 3.037 ( 2.213 2.213 0.000) 3.130 3.121 ( 2.811 2.811 0.000) 3.975 3.142 ( -1.452 -1.452 0.000) 2.054 3.413 ( -0.642 -0.642 0.000) 0.909 3.545 ( -4.082 -4.082 0.000) 5.773 3.815 ( 0.322 0.322 0.000) 0.456 3.926 ( -5.234 -5.234 0.000) 7.402 4.334 ( 1.944 1.944 0.000) 2.750 4.427 ( 2.038 2.038 0.000) 2.882 4.737 ( -0.772 -0.772 0.000) 1.091 4.782 ( 1.411 1.411 0.000) 1.995 4.869 ( -1.804 -1.804 0.000) 2.551 4.993 ( 0.482 0.482 0.000) 0.681 5.053 ( -1.473 -1.473 0.000) 2.083 5.114 ( -2.575 -2.575 0.000) 3.642 5.350 ( -1.051 -1.051 0.000) 1.487 5.452 ( 0.005 0.005 0.000) 0.007 5.467 ( 0.660 0.660 0.000) 0.933 5.627 ( -0.534 -0.534 0.000) 0.755 5.645 ( 0.089 0.089 0.000) 0.126 7.969 ( 0.457 0.457 0.000) 0.647 8.184 ( 1.090 1.090 0.000) 1.542 8.324 ( -3.575 -3.575 0.000) 5.056 8.402 ( 1.613 1.613 0.000) 2.281 8.670 ( -0.493 -0.493 0.000) 0.698 9.230 ( -0.518 -0.518 0.000) 0.732 9.237 ( -0.368 -0.368 0.000) 0.521 9.587 ( -0.501 -0.501 0.000) 0.709 9.807 ( 1.142 1.142 0.000) 1.615 9.911 ( -3.702 -3.702 0.000) 5.235 10.938 ( 0.710 0.710 0.000) 1.004 15.204 ( 0.048 0.048 0.000) 0.067 15.216 ( -0.392 -0.392 0.000) 0.555 28.902 ( -1.311 -1.311 0.000) 1.854 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 6.522 6.522 0.000) 9.224 0.939 ( 7.181 7.181 0.000) 10.156 1.195 ( -1.578 -1.578 0.000) 2.232 1.282 ( 2.630 2.630 0.000) 3.719 1.502 ( 13.568 13.568 0.000) 19.188 1.524 ( -3.385 -3.385 0.000) 4.788 1.582 ( -0.356 -0.356 0.000) 0.503 1.653 ( -3.797 -3.797 0.000) 5.370 1.960 ( 3.184 3.184 0.000) 4.503 2.087 ( 2.066 2.066 0.000) 2.922 2.206 ( 0.743 0.743 0.000) 1.051 2.342 ( -1.784 -1.784 0.000) 2.523 2.404 ( -2.707 -2.707 0.000) 3.828 2.480 ( 2.677 2.677 0.000) 3.785 2.554 ( 3.509 3.509 0.000) 4.962 2.659 ( 4.155 4.155 0.000) 5.876 2.714 ( 3.165 3.165 0.000) 4.476 3.000 ( -4.017 -4.017 0.000) 5.681 3.087 ( -1.102 -1.102 0.000) 1.558 3.260 ( 3.772 3.772 0.000) 5.335 3.404 ( -2.256 -2.256 0.000) 3.191 3.513 ( 5.193 5.193 0.000) 7.343 3.661 ( -6.561 -6.561 0.000) 9.278 3.849 ( 0.637 0.637 0.000) 0.901 4.434 ( 3.118 3.118 0.000) 4.409 4.510 ( 1.812 1.812 0.000) 2.563 4.661 ( -3.101 -3.101 0.000) 4.386 4.791 ( -1.983 -1.983 0.000) 2.805 4.840 ( 1.364 1.364 0.000) 1.929 4.966 ( -2.905 -2.905 0.000) 4.108 4.989 ( -0.645 -0.645 0.000) 0.911 5.028 ( -1.285 -1.285 0.000) 1.818 5.301 ( -1.415 -1.415 0.000) 2.002 5.442 ( -0.379 -0.379 0.000) 0.536 5.485 ( 0.230 0.230 0.000) 0.326 5.600 ( -0.743 -0.743 0.000) 1.051 5.648 ( 0.049 0.049 0.000) 0.069 7.981 ( 0.071 0.071 0.000) 0.100 8.163 ( -3.142 -3.142 0.000) 4.444 8.263 ( 1.913 1.913 0.000) 2.705 8.479 ( 1.993 1.993 0.000) 2.819 8.654 ( -0.195 -0.195 0.000) 0.275 9.202 ( -1.347 -1.347 0.000) 1.905 9.202 ( -0.768 -0.768 0.000) 1.086 9.562 ( -0.659 -0.659 0.000) 0.932 9.730 ( -4.797 -4.797 0.000) 6.783 9.838 ( 0.241 0.241 0.000) 0.340 10.969 ( 0.777 0.777 0.000) 1.099 15.197 ( -0.498 -0.498 0.000) 0.705 15.206 ( 0.082 0.082 0.000) 0.116 28.839 ( -1.584 -1.584 0.000) 2.239 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -0.341 -0.341 0.000) 0.482 1.077 ( 1.072 1.072 0.000) 1.516 1.156 ( -0.337 -0.337 0.000) 0.476 1.448 ( 3.404 3.404 0.000) 4.814 1.514 ( -2.357 -2.357 0.000) 3.333 1.528 ( 2.265 2.265 0.000) 3.203 1.595 ( 0.099 0.099 0.000) 0.140 1.872 ( 4.631 4.631 0.000) 6.549 2.085 ( 2.468 2.468 0.000) 3.491 2.162 ( 1.579 1.579 0.000) 2.234 2.212 ( -0.482 -0.482 0.000) 0.681 2.262 ( -1.529 -1.529 0.000) 2.162 2.291 ( -2.385 -2.385 0.000) 3.373 2.531 ( 0.568 0.568 0.000) 0.804 2.695 ( 2.201 2.201 0.000) 3.113 2.784 ( 1.748 1.748 0.000) 2.472 2.809 ( 1.278 1.278 0.000) 1.808 2.835 ( -2.897 -2.897 0.000) 4.096 3.058 ( -0.343 -0.343 0.000) 0.485 3.370 ( 0.042 0.042 0.000) 0.059 3.385 ( 1.943 1.943 0.000) 2.748 3.455 ( -2.984 -2.984 0.000) 4.219 3.701 ( 3.005 3.005 0.000) 4.250 3.870 ( 0.323 0.323 0.000) 0.457 4.536 ( -2.179 -2.179 0.000) 3.082 4.557 ( 0.871 0.871 0.000) 1.232 4.583 ( 3.495 3.495 0.000) 4.943 4.725 ( -1.040 -1.040 0.000) 1.470 4.826 ( -3.637 -3.637 0.000) 5.143 4.883 ( 0.639 0.639 0.000) 0.904 4.957 ( -0.613 -0.613 0.000) 0.866 5.004 ( -0.175 -0.175 0.000) 0.247 5.247 ( -0.941 -0.941 0.000) 1.330 5.431 ( -0.127 -0.127 0.000) 0.180 5.489 ( 0.033 0.033 0.000) 0.046 5.576 ( -0.357 -0.357 0.000) 0.504 5.649 ( 0.010 0.010 0.000) 0.014 7.978 ( -0.140 -0.140 0.000) 0.199 8.069 ( -1.269 -1.269 0.000) 1.794 8.343 ( 1.468 1.468 0.000) 2.076 8.539 ( 0.806 0.806 0.000) 1.140 8.655 ( 0.122 0.122 0.000) 0.172 9.145 ( -1.066 -1.066 0.000) 1.507 9.177 ( -0.386 -0.386 0.000) 0.546 9.541 ( -0.303 -0.303 0.000) 0.428 9.578 ( -2.207 -2.207 0.000) 3.121 9.833 ( -0.254 -0.254 0.000) 0.359 10.993 ( 0.337 0.337 0.000) 0.476 15.181 ( -0.225 -0.225 0.000) 0.318 15.209 ( 0.045 0.045 0.000) 0.063 28.791 ( -0.684 -0.684 0.000) 0.967 ======================= Grid point 7 (5/40) ======================= q-point: (-0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.000 -11.324 -6.852) 13.236 0.731 ( 0.000 -13.797 -1.010) 13.834 1.191 ( 0.000 0.545 -7.733) 7.752 1.286 ( 0.000 -14.966 -8.206) 17.068 1.331 ( -0.000 -1.792 0.494) 1.859 1.628 ( -0.000 -0.471 0.188) 0.507 1.656 ( -0.000 1.323 4.882) 5.058 1.759 ( -0.000 -2.432 7.326) 7.719 1.829 ( 0.000 6.935 -2.802) 7.480 1.929 ( -0.000 -3.899 2.711) 4.749 2.101 ( -0.000 -1.605 1.067) 1.927 2.353 ( -0.000 -4.315 1.040) 4.438 2.377 ( -0.000 -0.002 1.624) 1.624 2.386 ( -0.000 -0.996 3.960) 4.083 2.531 ( 0.000 0.889 -2.870) 3.004 2.618 ( 0.000 -2.703 -4.475) 5.228 2.729 ( 0.000 5.368 -4.624) 7.085 3.138 ( 0.000 -7.288 -0.253) 7.292 3.155 ( -0.000 -0.252 1.818) 1.836 3.207 ( 0.000 -5.052 -0.987) 5.148 3.412 ( 0.000 1.180 -0.695) 1.369 3.466 ( 0.000 8.631 -2.789) 9.070 3.817 ( -0.000 12.487 0.427) 12.494 3.832 ( 0.000 -0.701 -0.679) 0.976 4.310 ( -0.000 0.846 1.464) 1.691 4.436 ( -0.000 -2.250 0.953) 2.444 4.653 ( -0.000 1.749 2.362) 2.939 4.810 ( -0.000 -3.521 2.568) 4.358 4.896 ( 0.000 1.841 -0.988) 2.089 4.897 ( 0.000 1.844 -0.781) 2.003 5.064 ( -0.000 3.959 0.059) 3.959 5.112 ( -0.000 -2.691 1.032) 2.882 5.415 ( -0.000 1.247 -0.084) 1.250 5.433 ( 0.000 5.471 -3.823) 6.675 5.507 ( -0.000 -0.738 0.634) 0.973 5.593 ( 0.000 1.787 -0.437) 1.840 5.679 ( 0.000 -1.219 -0.340) 1.265 7.947 ( -0.000 -0.420 1.397) 1.459 8.201 ( 0.000 -1.908 0.289) 1.929 8.212 ( -0.000 2.461 4.844) 5.433 8.417 ( 0.000 -1.946 -0.393) 1.986 8.682 ( 0.000 1.531 -1.682) 2.275 9.105 ( -0.000 5.003 0.280) 5.011 9.351 ( 0.000 -2.990 -1.760) 3.469 9.466 ( -0.000 5.032 0.130) 5.034 9.736 ( -0.000 0.373 6.175) 6.186 9.983 ( 0.000 -3.984 -0.432) 4.008 11.022 ( 0.000 -0.338 -5.524) 5.534 15.180 ( -0.000 0.479 0.586) 0.757 15.213 ( -0.000 -0.354 1.014) 1.074 28.915 ( 0.000 4.443 -1.199) 4.602 ======================= Grid point 8 (6/40) ======================= q-point: (-0.31 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 9.716 -9.716 -6.522) 15.210 0.626 ( 9.128 -9.128 -10.737) 16.791 0.986 ( 14.167 -14.167 -12.381) 23.552 1.271 ( -0.761 0.761 -0.661) 1.263 1.313 ( 1.205 -1.205 -2.727) 3.216 1.576 ( -0.129 0.129 2.031) 2.039 1.678 ( -3.261 3.261 5.127) 6.896 1.743 ( 3.695 -3.695 8.905) 10.324 1.877 ( -6.883 6.883 -3.561) 10.365 1.879 ( 6.660 -6.660 6.186) 11.268 2.145 ( 2.022 -2.022 -4.328) 5.187 2.289 ( 4.892 -4.892 0.516) 6.937 2.335 ( -0.030 0.030 3.231) 3.231 2.406 ( 1.717 -1.717 3.354) 4.141 2.555 ( 0.537 -0.537 -2.259) 2.384 2.587 ( 2.663 -2.663 -5.103) 6.342 2.815 ( -6.375 6.375 -5.304) 10.460 3.046 ( 2.448 -2.448 -0.735) 3.539 3.127 ( 2.828 -2.828 -0.613) 4.046 3.164 ( -4.015 4.015 1.784) 5.952 3.408 ( -0.740 0.740 0.372) 1.111 3.580 ( -0.455 0.455 3.126) 3.191 3.823 ( 0.283 -0.283 -0.721) 0.825 3.993 ( -12.601 12.601 -4.919) 18.487 4.330 ( 0.224 -0.224 0.902) 0.956 4.412 ( 1.833 -1.833 1.030) 2.789 4.686 ( -0.606 0.606 4.217) 4.303 4.757 ( 2.271 -2.271 2.060) 3.816 4.893 ( -1.818 1.818 -1.782) 3.128 5.001 ( 0.344 -0.344 1.793) 1.858 5.006 ( 0.353 -0.353 -1.197) 1.297 5.110 ( -2.564 2.564 0.397) 3.647 5.442 ( -0.629 0.629 -1.113) 1.424 5.464 ( 0.465 -0.465 0.195) 0.686 5.538 ( -7.395 7.395 -3.387) 10.993 5.636 ( -0.384 0.384 -0.732) 0.912 5.643 ( -0.035 0.035 -0.097) 0.109 7.945 ( -0.253 0.253 0.281) 0.454 8.181 ( 1.206 -1.206 0.332) 1.737 8.238 ( -1.762 1.762 7.173) 7.593 8.402 ( 1.469 -1.469 -0.164) 2.084 8.701 ( -1.399 1.399 -2.475) 3.168 9.223 ( -0.557 0.557 0.575) 0.975 9.252 ( 0.127 -0.127 -0.406) 0.444 9.587 ( -0.444 0.444 -0.035) 0.629 9.699 ( -0.534 0.534 7.636) 7.673 9.895 ( 1.655 -1.655 -1.964) 3.056 11.018 ( -0.205 0.205 -7.193) 7.199 15.194 ( 0.068 -0.068 0.904) 0.909 15.199 ( 0.039 -0.039 1.147) 1.148 28.980 ( -4.958 4.958 -1.769) 7.232 ======================= Grid point 10 (7/40) ======================= q-point: (-0.31 -0.02 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 9.045 2.995 1.557) 9.655 1.030 ( 3.433 5.784 -3.143) 7.424 1.131 ( -0.888 5.121 -3.922) 6.511 1.310 ( -0.226 -4.306 1.485) 4.560 1.453 ( 0.558 -2.589 -2.970) 3.979 1.617 ( 0.300 -3.160 0.758) 3.263 1.633 ( -1.820 -2.289 0.132) 2.927 1.755 ( 5.915 3.880 -3.942) 8.098 1.883 ( 1.886 5.817 2.632) 6.658 1.988 ( -2.841 3.747 -1.205) 4.854 2.178 ( 1.018 2.503 1.713) 3.199 2.316 ( -1.098 -1.035 2.420) 2.852 2.395 ( -2.464 2.013 1.609) 3.565 2.492 ( 2.073 0.621 0.009) 2.164 2.503 ( 0.490 1.701 -0.713) 1.909 2.683 ( 0.866 2.672 -4.849) 5.604 2.723 ( 1.565 1.739 0.073) 2.341 3.102 ( -0.717 -8.718 -0.594) 8.767 3.122 ( 0.061 -2.712 0.391) 2.741 3.340 ( 6.072 0.476 -1.566) 6.289 3.397 ( -1.151 2.373 -1.904) 3.253 3.463 ( 1.459 5.920 -0.168) 6.099 3.570 ( -8.479 -3.203 2.962) 9.535 3.851 ( 0.370 0.616 -0.430) 0.837 4.335 ( -0.569 4.071 1.469) 4.365 4.488 ( 0.811 1.721 0.690) 2.024 4.617 ( -1.622 -0.703 0.600) 1.867 4.839 ( 0.258 -1.804 -0.769) 1.978 4.870 ( 1.020 0.350 0.556) 1.213 4.878 ( -1.587 0.016 0.316) 1.618 4.992 ( -1.966 -0.453 0.330) 2.044 5.102 ( 0.667 -4.023 -0.031) 4.078 5.341 ( -1.457 -1.718 -1.706) 2.825 5.409 ( -0.614 1.136 -0.037) 1.292 5.509 ( 0.429 -1.257 0.566) 1.444 5.578 ( -0.632 0.964 -0.348) 1.204 5.683 ( 0.577 -1.399 -0.073) 1.515 7.954 ( 0.200 -0.131 1.874) 1.890 8.149 ( -1.976 -1.397 0.336) 2.443 8.249 ( 1.090 1.446 0.344) 1.843 8.471 ( 1.131 1.721 -0.043) 2.060 8.657 ( -0.225 -0.527 -0.169) 0.598 9.053 ( -2.714 2.755 0.151) 3.870 9.349 ( 0.643 -3.581 -3.020) 4.728 9.421 ( -2.780 3.348 0.057) 4.352 9.709 ( 0.209 -2.408 6.718) 7.139 9.983 ( 1.144 -4.497 -2.246) 5.155 11.029 ( 1.085 -0.808 -2.076) 2.478 15.176 ( -0.372 0.431 0.173) 0.595 15.211 ( -0.023 -0.381 0.360) 0.525 28.843 ( -1.389 -1.174 -0.347) 1.851 ======================= Grid point 11 (8/40) ======================= q-point: ( 0.69 -0.02 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -4.980 4.544 -2.517) 7.197 1.106 ( -2.172 -5.185 2.053) 5.985 1.144 ( 5.277 -3.037 -0.381) 6.100 1.405 ( -2.315 10.170 -1.461) 10.532 1.540 ( -0.170 -2.755 -1.353) 3.074 1.566 ( 1.672 4.430 2.875) 5.540 1.595 ( 4.175 1.659 0.219) 4.498 1.814 ( -4.437 -1.644 -0.214) 4.737 1.965 ( -6.828 6.213 -0.360) 9.238 2.041 ( 0.698 4.409 -2.072) 4.922 2.207 ( 0.051 -1.137 -1.239) 1.683 2.303 ( 1.966 -1.045 3.306) 3.986 2.369 ( -1.394 0.217 -5.629) 5.803 2.501 ( 0.939 0.089 3.755) 3.872 2.599 ( -2.679 5.555 -0.078) 6.168 2.736 ( -1.625 3.112 -2.480) 4.299 2.785 ( -0.134 2.094 1.191) 2.413 2.949 ( 2.576 -7.187 0.381) 7.645 3.074 ( -0.833 -0.601 -1.265) 1.630 3.378 ( -5.263 0.383 1.144) 5.399 3.430 ( 4.177 -2.462 2.026) 5.254 3.457 ( 4.317 -1.597 -2.030) 5.030 3.597 ( -2.625 6.640 0.006) 7.140 3.867 ( -0.043 0.535 -0.027) 0.537 4.419 ( -2.602 5.881 -0.498) 6.450 4.528 ( -0.910 2.440 0.154) 2.609 4.563 ( -0.243 -2.058 -1.136) 2.363 4.811 ( 1.013 -2.674 1.177) 3.092 4.854 ( 2.522 -1.943 -0.377) 3.206 4.904 ( -0.952 2.681 0.100) 2.847 4.961 ( 0.268 -1.386 -0.641) 1.550 5.009 ( -0.416 -4.088 -0.243) 4.116 5.300 ( 1.251 -2.253 -0.983) 2.758 5.434 ( 0.725 1.093 -0.166) 1.322 5.479 ( -0.550 -1.369 0.779) 1.668 5.601 ( 0.897 0.737 -0.725) 1.369 5.652 ( -0.340 -1.544 0.526) 1.666 7.949 ( -0.128 -0.198 1.585) 1.602 8.097 ( -0.583 -0.899 -2.306) 2.543 8.289 ( -1.209 2.351 0.615) 2.715 8.513 ( -1.104 2.239 -0.068) 2.498 8.650 ( 0.530 -0.644 0.416) 0.932 9.110 ( 2.317 3.045 -0.379) 3.846 9.246 ( -1.593 -5.077 -1.843) 5.631 9.495 ( 2.626 3.787 -0.016) 4.609 9.633 ( -1.255 -4.629 2.406) 5.366 9.901 ( 0.863 -3.894 -0.100) 3.990 11.033 ( 1.627 -1.518 0.678) 2.326 15.181 ( -0.078 0.410 -0.487) 0.641 15.201 ( -0.335 -0.168 0.211) 0.430 28.811 ( 0.563 -1.314 -0.557) 1.534 ======================= Grid point 14 (9/40) ======================= q-point: ( 0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -0.000 6.469 2.024) 6.778 0.986 ( -0.000 8.205 -0.827) 8.246 1.091 ( -0.000 -2.954 3.075) 4.264 1.361 ( -0.000 0.856 -0.113) 0.863 1.566 ( -0.000 8.726 6.098) 10.645 1.619 ( -0.000 1.333 0.036) 1.334 1.661 ( 0.000 -0.880 -0.346) 0.946 1.715 ( 0.000 -3.987 -0.337) 4.001 1.778 ( 0.000 -0.784 -2.137) 2.276 1.949 ( -0.000 -0.607 3.011) 3.071 2.151 ( 0.000 2.241 -5.929) 6.339 2.319 ( 0.000 -2.361 -1.049) 2.583 2.371 ( 0.000 -1.780 -2.705) 3.238 2.457 ( -0.000 2.747 -0.217) 2.755 2.518 ( -0.000 -0.096 1.118) 1.122 2.655 ( -0.000 0.793 6.315) 6.365 2.705 ( -0.000 1.174 0.397) 1.239 3.160 ( 0.000 0.255 -1.032) 1.063 3.258 ( -0.000 3.573 -0.272) 3.583 3.284 ( -0.000 -3.225 1.911) 3.749 3.357 ( -0.000 5.478 2.912) 6.204 3.394 ( -0.000 -0.298 0.619) 0.687 3.608 ( 0.000 -9.338 -3.012) 9.812 3.844 ( -0.000 0.442 0.493) 0.663 4.293 ( 0.000 -0.808 -1.210) 1.455 4.470 ( 0.000 0.806 -0.918) 1.221 4.621 ( 0.000 -1.283 -0.342) 1.328 4.856 ( 0.000 0.547 -0.541) 0.770 4.866 ( 0.000 -0.946 0.140) 0.956 4.882 ( 0.000 0.335 -0.260) 0.424 4.997 ( 0.000 -2.103 0.015) 2.103 5.145 ( -0.000 0.632 -0.120) 0.643 5.360 ( -0.000 -1.799 1.937) 2.644 5.396 ( 0.000 -0.557 0.033) 0.558 5.524 ( 0.000 0.480 -0.506) 0.698 5.567 ( -0.000 -0.656 0.176) 0.679 5.698 ( -0.000 0.587 0.153) 0.606 7.956 ( 0.000 0.307 -1.930) 1.954 8.165 ( 0.000 -2.173 -0.794) 2.313 8.234 ( -0.000 1.014 -0.108) 1.020 8.452 ( -0.000 1.209 0.161) 1.220 8.664 ( -0.000 -0.225 0.326) 0.397 9.023 ( 0.000 -2.532 -0.091) 2.533 9.383 ( 0.000 -2.523 -0.070) 2.524 9.387 ( -0.000 0.483 4.047) 4.075 9.733 ( 0.000 0.146 -8.132) 8.133 10.033 ( -0.000 1.108 2.176) 2.442 11.038 ( -0.000 1.269 2.346) 2.667 15.172 ( 0.000 -0.355 -0.209) 0.412 15.216 ( 0.000 -0.088 -0.397) 0.406 28.856 ( -0.000 -1.587 0.467) 1.654 ======================= Grid point 15 (10/40) ======================= q-point: (-0.62 -0.05 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 2.931 -6.232 3.534) 7.740 1.087 ( 9.706 -2.381 -2.867) 10.397 1.210 ( 0.492 4.359 -2.098) 4.863 1.303 ( -7.654 0.630 -1.444) 7.814 1.503 ( 0.071 3.326 -2.204) 3.991 1.596 ( -2.697 -1.849 1.088) 3.447 1.618 ( -2.271 0.529 1.649) 2.856 1.794 ( 3.657 -2.484 0.621) 4.464 1.834 ( 6.885 -5.960 2.216) 9.372 1.961 ( 3.228 -0.465 2.738) 4.258 2.195 ( 1.952 1.132 -2.248) 3.186 2.314 ( -0.087 0.477 -2.429) 2.477 2.352 ( 1.302 -1.487 2.167) 2.933 2.487 ( 3.351 -2.456 0.138) 4.157 2.523 ( -0.726 1.250 -0.835) 1.670 2.675 ( 2.563 -0.837 5.173) 5.834 2.739 ( 2.046 -0.190 -1.503) 2.546 3.102 ( -3.554 -0.578 0.905) 3.713 3.116 ( -7.490 0.450 -0.181) 7.506 3.379 ( 0.180 -6.204 -1.941) 6.503 3.426 ( 3.409 1.942 -0.662) 3.979 3.469 ( 4.618 0.015 -0.465) 4.642 3.505 ( -2.541 6.625 3.044) 7.721 3.855 ( 0.595 -0.025 0.098) 0.603 4.320 ( 3.548 -0.721 -0.060) 3.621 4.483 ( 1.830 -1.311 -0.249) 2.265 4.596 ( -0.922 -0.539 1.423) 1.779 4.854 ( 0.243 -0.763 -0.255) 0.841 4.861 ( -0.456 -0.969 -0.031) 1.071 4.872 ( -0.141 2.031 0.259) 2.052 4.989 ( -1.219 1.659 -0.033) 2.059 5.097 ( -3.808 -1.055 0.509) 3.984 5.341 ( -1.627 1.437 1.454) 2.613 5.409 ( 1.180 0.634 -0.007) 1.340 5.508 ( -1.278 -0.543 -0.508) 1.479 5.582 ( 0.929 0.983 0.005) 1.353 5.685 ( -1.410 -0.364 -0.094) 1.460 7.954 ( -0.253 -0.120 -1.873) 1.894 8.117 ( -0.971 -1.181 2.585) 3.003 8.248 ( 1.544 -1.220 -0.140) 1.973 8.472 ( 1.601 -0.977 -0.110) 1.879 8.666 ( -0.814 1.140 -0.650) 1.544 9.049 ( 2.600 2.337 0.206) 3.502 9.337 ( -3.479 -1.697 3.741) 5.383 9.418 ( 3.308 2.504 0.095) 4.150 9.709 ( -2.679 -0.407 -5.864) 6.459 9.986 ( -3.879 -0.684 1.548) 4.232 11.062 ( -1.183 2.173 -0.953) 2.651 15.172 ( 0.429 -0.082 0.253) 0.505 15.206 ( -0.265 -0.504 0.138) 0.586 28.838 ( -1.137 0.816 0.834) 1.629 ======================= Grid point 16 (11/40) ======================= q-point: (-0.62 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 4.566 -4.566 1.459) 6.620 1.048 ( 2.090 -2.090 -6.690) 7.314 1.238 ( -3.749 3.749 0.858) 5.371 1.341 ( 5.440 -5.440 -0.022) 7.693 1.525 ( 1.935 -1.935 1.128) 2.959 1.558 ( -0.507 0.507 1.101) 1.314 1.671 ( 3.514 -3.514 -3.661) 6.172 1.718 ( -1.973 1.973 -2.602) 3.815 1.826 ( 6.850 -6.850 2.430) 9.988 2.003 ( 3.764 -3.764 3.645) 6.452 2.229 ( -1.484 1.484 1.744) 2.729 2.330 ( 0.360 -0.360 -4.362) 4.392 2.349 ( 0.419 -0.419 5.394) 5.427 2.508 ( 5.733 -5.733 0.320) 8.113 2.524 ( -1.749 1.749 -2.012) 3.188 2.702 ( 1.312 -1.312 3.375) 3.852 2.764 ( 1.896 -1.896 -2.055) 3.378 3.023 ( -4.512 4.512 -0.839) 6.436 3.062 ( 0.072 -0.072 1.631) 1.634 3.281 ( 3.758 -3.758 -0.603) 5.348 3.508 ( 5.533 -5.533 0.142) 7.827 3.515 ( -2.472 2.472 -1.220) 3.703 3.561 ( -6.493 6.493 2.510) 9.519 3.862 ( 0.452 -0.452 -0.119) 0.650 4.359 ( 2.911 -2.911 0.922) 4.219 4.490 ( 2.580 -2.580 0.218) 3.655 4.575 ( -1.139 1.139 2.474) 2.952 4.843 ( -2.195 2.195 -1.521) 3.457 4.848 ( 3.304 -3.304 0.345) 4.685 4.926 ( -2.467 2.467 1.075) 3.651 4.993 ( -2.276 2.276 0.645) 3.283 5.008 ( -1.232 1.232 -0.048) 1.743 5.341 ( -2.572 2.572 1.654) 3.996 5.456 ( -0.325 0.325 0.652) 0.797 5.462 ( 0.133 -0.133 -1.300) 1.313 5.625 ( -0.643 0.643 0.854) 1.247 5.643 ( -0.217 0.217 -1.099) 1.141 7.949 ( -0.146 0.146 -1.753) 1.765 8.094 ( -0.200 0.200 3.762) 3.773 8.250 ( 2.260 -2.260 -0.265) 3.208 8.478 ( 2.090 -2.090 -0.064) 2.956 8.670 ( -1.438 1.438 -0.890) 2.220 9.178 ( -0.911 0.911 0.735) 1.484 9.209 ( -0.944 0.944 2.388) 2.736 9.571 ( -0.498 0.498 -0.251) 0.748 9.596 ( -1.346 1.346 -1.215) 2.258 9.926 ( -1.666 1.666 -1.126) 2.611 11.073 ( -2.197 2.197 -2.563) 4.027 15.180 ( 0.164 -0.164 0.806) 0.838 15.193 ( 0.286 -0.286 0.013) 0.405 28.836 ( -1.811 1.811 1.233) 2.842 ======================= Grid point 19 (12/40) ======================= q-point: ( 0.38 -0.05 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -10.522 5.989 1.459) 12.195 0.830 ( -11.767 7.778 5.484) 15.134 1.218 ( 2.587 2.557 3.807) 5.265 1.261 ( -5.667 0.662 2.412) 6.195 1.391 ( -7.640 4.371 7.406) 11.503 1.596 ( -1.926 -1.942 -0.744) 2.834 1.613 ( 1.520 -3.681 -3.341) 5.198 1.750 ( 4.724 -3.716 2.174) 6.391 1.820 ( -3.468 2.977 -5.783) 7.371 1.993 ( -3.262 4.944 -4.031) 7.164 2.161 ( -0.292 4.208 2.375) 4.841 2.338 ( 0.383 -2.082 -2.970) 3.647 2.402 ( -5.262 3.426 -0.672) 6.315 2.425 ( -0.652 2.960 -4.164) 5.151 2.532 ( 2.734 -0.953 2.927) 4.117 2.645 ( -2.658 2.731 4.611) 5.982 2.714 ( 2.008 -0.703 3.391) 4.004 3.094 ( -2.048 -3.704 0.559) 4.269 3.122 ( 0.586 -3.073 -0.972) 3.276 3.215 ( -5.634 1.341 0.989) 5.875 3.417 ( -1.427 3.034 -0.014) 3.353 3.502 ( 6.281 0.338 3.378) 7.140 3.748 ( 9.411 -5.609 -1.815) 11.105 3.844 ( -0.023 0.580 0.649) 0.871 4.338 ( -0.314 2.585 -2.230) 3.429 4.456 ( -2.191 1.799 -0.937) 2.986 4.656 ( 2.040 -0.188 -2.879) 3.533 4.816 ( -3.084 0.860 -1.269) 3.444 4.858 ( 1.444 -2.228 1.437) 3.019 4.934 ( 3.443 1.927 -0.036) 3.946 5.047 ( 3.089 -1.589 -0.463) 3.504 5.070 ( -2.358 -3.718 -0.419) 4.423 5.396 ( 3.689 -2.498 3.284) 5.535 5.433 ( 1.995 0.877 0.082) 2.180 5.492 ( -1.132 -1.234 -0.569) 1.769 5.604 ( 1.752 0.924 0.529) 2.050 5.664 ( -1.196 -1.350 0.211) 1.815 7.947 ( -0.399 0.074 -1.638) 1.687 8.194 ( 2.287 -1.645 -3.482) 4.479 8.215 ( -1.885 1.272 -0.750) 2.394 8.437 ( -1.936 1.749 0.075) 2.610 8.673 ( 1.238 -0.803 1.229) 1.921 9.139 ( 5.170 3.028 -0.314) 6.000 9.311 ( -3.016 -3.781 1.293) 5.007 9.511 ( 5.379 3.706 -0.399) 6.544 9.705 ( -0.279 -3.144 -5.961) 6.745 9.943 ( -2.629 -3.205 1.827) 4.530 11.017 ( -0.175 -0.461 4.929) 4.954 15.186 ( 0.535 0.485 -0.603) 0.941 15.207 ( -0.397 -0.490 -0.813) 1.030 28.892 ( 3.465 -2.010 0.847) 4.095 ======================= Grid point 21 (13/40) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( -0.000 16.220 -0.000) 16.220 0.372 ( -0.000 18.363 -0.000) 18.363 0.611 ( -0.000 29.139 -0.000) 29.139 1.250 ( 0.000 -4.172 0.000) 4.172 1.305 ( -0.000 1.077 -0.000) 1.077 1.620 ( -0.000 0.747 -0.000) 0.747 1.799 ( 0.000 -2.684 0.000) 2.684 1.846 ( -0.000 1.525 -0.000) 1.525 1.916 ( 0.000 -8.550 0.000) 8.550 1.953 ( 0.000 -1.860 0.000) 1.860 2.173 ( -0.000 2.249 -0.000) 2.249 2.241 ( -0.000 5.399 -0.000) 5.399 2.385 ( -0.000 4.200 -0.000) 4.200 2.386 ( -0.000 2.550 -0.000) 2.550 2.493 ( 0.000 -0.579 0.000) 0.579 2.494 ( 0.000 -0.134 0.000) 0.134 2.563 ( -0.000 2.373 -0.000) 2.373 3.009 ( -0.000 4.231 -0.000) 4.231 3.092 ( -0.000 3.196 -0.000) 3.196 3.175 ( 0.000 -0.132 0.000) 0.132 3.433 ( 0.000 -1.194 0.000) 1.194 3.563 ( 0.000 -7.591 0.000) 7.591 3.811 ( -0.000 0.489 -0.000) 0.489 3.982 ( 0.000 -5.716 0.000) 5.716 4.310 ( -0.000 1.660 -0.000) 1.660 4.401 ( -0.000 1.937 -0.000) 1.937 4.729 ( 0.000 -1.882 0.000) 1.882 4.781 ( -0.000 2.947 -0.000) 2.947 4.910 ( 0.000 -0.798 0.000) 0.798 4.932 ( 0.000 -2.819 0.000) 2.819 5.109 ( -0.000 1.835 -0.000) 1.835 5.142 ( 0.000 -3.270 0.000) 3.270 5.364 ( 0.000 -0.977 0.000) 0.977 5.437 ( 0.000 -0.944 0.000) 0.944 5.471 ( -0.000 1.891 -0.000) 1.891 5.623 ( 0.000 -1.449 0.000) 1.449 5.653 ( -0.000 0.987 -0.000) 0.987 7.964 ( -0.000 0.633 -0.000) 0.633 8.173 ( -0.000 1.151 -0.000) 1.151 8.364 ( 0.000 -4.101 0.000) 4.101 8.379 ( -0.000 1.200 -0.000) 1.200 8.676 ( 0.000 -0.591 0.000) 0.591 9.201 ( 0.000 -3.684 0.000) 3.684 9.270 ( -0.000 2.486 -0.000) 2.486 9.559 ( 0.000 -3.642 0.000) 3.642 9.796 ( -0.000 1.937 -0.000) 1.937 9.984 ( 0.000 -0.618 0.000) 0.618 10.931 ( -0.000 0.923 -0.000) 0.923 15.198 ( 0.000 -0.443 0.000) 0.443 15.225 ( -0.000 0.070 -0.000) 0.070 28.916 ( 0.000 -1.375 0.000) 1.375 ======================= Grid point 22 (14/40) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 8.022 13.060 -0.000) 15.327 0.796 ( 6.234 13.838 -0.000) 15.178 1.159 ( 1.952 -6.232 0.000) 6.530 1.221 ( 9.785 15.842 -0.000) 18.620 1.313 ( -2.124 3.199 -0.000) 3.840 1.595 ( -2.331 1.673 -0.000) 2.869 1.666 ( -6.831 -4.263 -0.000) 8.052 1.714 ( -2.086 -3.869 0.000) 4.395 1.903 ( 2.193 2.233 -0.000) 3.130 2.003 ( 6.079 -1.964 0.000) 6.389 2.204 ( -1.003 2.138 -0.000) 2.361 2.375 ( -1.472 -0.597 -0.000) 1.588 2.407 ( 3.709 5.497 -0.000) 6.631 2.447 ( -1.533 -2.425 0.000) 2.869 2.507 ( 1.269 0.672 0.000) 1.436 2.549 ( 6.435 2.660 0.000) 6.963 2.654 ( 2.493 3.580 -0.000) 4.363 3.085 ( -4.161 1.887 -0.000) 4.569 3.129 ( -3.040 -0.106 -0.000) 3.042 3.204 ( 1.829 5.352 -0.000) 5.656 3.410 ( 3.311 -1.298 0.000) 3.556 3.441 ( 0.719 -2.939 0.000) 3.025 3.776 ( -4.521 -7.343 0.000) 8.624 3.837 ( 0.467 -0.219 0.000) 0.516 4.365 ( 3.193 0.693 0.000) 3.268 4.469 ( 1.908 1.950 -0.000) 2.729 4.688 ( 0.323 -3.339 0.000) 3.355 4.835 ( -0.761 2.890 -0.000) 2.988 4.837 ( -2.357 -1.223 -0.000) 2.655 4.935 ( 2.529 -3.363 0.000) 4.208 5.052 ( -1.021 -3.257 0.000) 3.413 5.083 ( -4.903 1.764 -0.000) 5.210 5.328 ( -1.192 -1.105 0.000) 1.626 5.430 ( 1.198 -1.383 0.000) 1.830 5.497 ( -0.958 1.475 -0.000) 1.759 5.597 ( 0.670 -1.725 0.000) 1.850 5.663 ( -1.158 1.181 -0.000) 1.654 7.980 ( 0.083 0.505 -0.000) 0.512 8.208 ( -0.372 0.021 -0.000) 0.373 8.246 ( -1.059 -2.734 0.000) 2.932 8.437 ( 2.025 1.899 -0.000) 2.777 8.660 ( -0.294 -0.453 0.000) 0.540 9.141 ( 2.903 -5.116 0.000) 5.882 9.284 ( -3.036 1.934 -0.000) 3.600 9.514 ( 3.755 -5.420 0.000) 6.593 9.845 ( -0.650 2.617 -0.000) 2.696 9.876 ( -7.642 -0.677 -0.000) 7.672 10.960 ( 0.188 1.608 -0.000) 1.618 15.192 ( 0.480 -0.784 0.000) 0.919 15.217 ( -0.715 0.142 -0.000) 0.729 28.868 ( -1.146 -1.846 0.000) 2.173 ======================= Grid point 23 (15/40) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -3.532 6.854 -0.000) 7.711 1.059 ( 1.527 3.878 -0.000) 4.168 1.099 ( 3.795 -5.331 0.000) 6.544 1.422 ( 0.355 9.177 -0.000) 9.184 1.424 ( 8.490 -3.377 0.000) 9.137 1.575 ( -3.288 -3.673 0.000) 4.930 1.586 ( -0.054 0.191 -0.000) 0.198 1.767 ( 3.858 8.297 -0.000) 9.151 2.014 ( 4.125 1.795 0.000) 4.499 2.077 ( 6.062 -3.384 0.000) 6.943 2.212 ( -0.221 -0.143 -0.000) 0.263 2.321 ( -2.620 0.172 -0.000) 2.626 2.339 ( -2.275 -3.643 0.000) 4.295 2.520 ( 0.596 1.755 -0.000) 1.854 2.614 ( 5.256 1.546 0.000) 5.478 2.712 ( 5.304 0.943 0.000) 5.387 2.771 ( 2.450 2.268 -0.000) 3.339 2.938 ( -6.880 -1.566 -0.000) 7.056 3.073 ( -1.501 -0.649 -0.000) 1.635 3.346 ( 1.653 4.488 -0.000) 4.783 3.388 ( -0.987 1.373 -0.000) 1.691 3.525 ( -3.935 -6.897 0.000) 7.941 3.598 ( 6.680 2.569 0.000) 7.157 3.860 ( 0.688 0.452 0.000) 0.823 4.465 ( 6.168 -0.673 0.000) 6.205 4.534 ( 1.939 0.762 0.000) 2.084 4.591 ( -2.600 -3.229 0.000) 4.146 4.778 ( -3.065 1.099 -0.000) 3.256 4.873 ( 0.269 1.702 -0.000) 1.723 4.882 ( -1.078 -3.417 0.000) 3.583 4.998 ( 0.386 -1.891 0.000) 1.930 5.005 ( -4.451 0.498 -0.000) 4.479 5.279 ( -1.850 -0.551 -0.000) 1.930 5.429 ( 0.662 -0.469 0.000) 0.811 5.495 ( -0.836 0.362 -0.000) 0.911 5.582 ( 0.071 -0.502 0.000) 0.507 5.657 ( -0.992 0.448 -0.000) 1.088 7.982 ( -0.253 -0.046 -0.000) 0.257 8.103 ( -2.048 -2.658 0.000) 3.355 8.299 ( 2.519 1.228 0.000) 2.802 8.511 ( 1.919 0.990 0.000) 2.159 8.652 ( -0.012 -0.043 0.000) 0.045 9.118 ( 2.988 -2.934 0.000) 4.188 9.234 ( -4.025 0.422 -0.000) 4.047 9.498 ( 3.643 -3.043 0.000) 4.747 9.699 ( -8.199 -0.416 -0.000) 8.209 9.858 ( -2.061 1.612 -0.000) 2.617 10.994 ( -0.351 1.716 -0.000) 1.751 15.184 ( 0.077 -0.579 0.000) 0.584 15.209 ( -0.156 -0.029 -0.000) 0.159 28.812 ( -1.266 -1.020 -0.000) 1.626 ======================= Grid point 24 (16/40) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -3.707 3.707 -0.000) 5.242 1.087 ( 5.367 -5.367 0.000) 7.590 1.099 ( -1.146 1.146 -0.000) 1.620 1.491 ( -0.133 0.133 -0.000) 0.188 1.533 ( 2.445 -2.445 0.000) 3.458 1.548 ( -5.183 5.183 -0.000) 7.330 1.588 ( 0.416 -0.416 0.000) 0.588 1.880 ( 3.618 -3.618 0.000) 5.116 2.091 ( 2.091 -2.091 0.000) 2.958 2.099 ( 6.203 -6.203 0.000) 8.773 2.210 ( -0.832 0.832 -0.000) 1.177 2.259 ( 0.427 -0.427 0.000) 0.604 2.295 ( -2.733 2.733 -0.000) 3.866 2.545 ( -0.736 0.736 -0.000) 1.041 2.688 ( 2.803 -2.803 0.000) 3.964 2.776 ( 2.489 -2.489 0.000) 3.519 2.820 ( 0.214 -0.214 0.000) 0.302 2.841 ( -3.491 3.491 -0.000) 4.937 3.053 ( 0.171 -0.171 0.000) 0.241 3.402 ( -2.909 2.909 -0.000) 4.114 3.406 ( 1.766 -1.766 0.000) 2.498 3.414 ( -0.929 0.929 -0.000) 1.314 3.701 ( 3.005 -3.005 0.000) 4.250 3.873 ( 0.105 -0.105 0.000) 0.148 4.520 ( -0.554 0.554 -0.000) 0.783 4.522 ( 4.213 -4.213 0.000) 5.958 4.586 ( 2.283 -2.283 0.000) 3.228 4.776 ( -4.106 4.106 -0.000) 5.807 4.791 ( -1.118 1.118 -0.000) 1.581 4.901 ( -1.130 1.130 -0.000) 1.598 4.960 ( -0.868 0.868 -0.000) 1.228 4.980 ( 2.175 -2.175 0.000) 3.076 5.250 ( -1.183 1.183 -0.000) 1.673 5.433 ( -0.289 0.289 -0.000) 0.409 5.488 ( 0.147 -0.147 0.000) 0.207 5.579 ( -0.586 0.586 -0.000) 0.828 5.650 ( -0.086 0.086 -0.000) 0.122 7.977 ( -0.058 0.058 -0.000) 0.082 8.054 ( 0.191 -0.191 0.000) 0.271 8.344 ( 1.442 -1.442 0.000) 2.039 8.541 ( 0.692 -0.692 0.000) 0.978 8.652 ( 0.235 -0.235 0.000) 0.333 9.139 ( -0.469 0.469 -0.000) 0.663 9.171 ( 0.132 -0.132 0.000) 0.187 9.553 ( -1.380 1.380 -0.000) 1.952 9.558 ( -0.240 0.240 -0.000) 0.339 9.848 ( -1.741 1.741 -0.000) 2.462 11.009 ( -1.206 1.206 -0.000) 1.705 15.178 ( 0.097 -0.097 0.000) 0.137 15.208 ( 0.198 -0.198 0.000) 0.280 28.788 ( -0.356 0.356 -0.000) 0.504 ======================= Grid point 29 (17/40) ======================= q-point: (-0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 0.000 -10.443 -11.233) 15.338 0.490 ( 0.000 -9.865 -13.324) 16.578 0.836 ( 0.000 -21.287 -17.485) 27.547 1.279 ( 0.000 1.499 -1.170) 1.901 1.300 ( -0.000 -1.110 0.647) 1.285 1.595 ( -0.000 -1.552 3.548) 3.872 1.681 ( -0.000 -6.122 9.607) 11.392 1.713 ( -0.000 2.861 4.671) 5.477 1.802 ( -0.000 -6.233 5.135) 8.076 1.983 ( 0.000 8.107 -3.965) 9.025 2.094 ( 0.000 0.308 -3.081) 3.096 2.235 ( 0.000 -5.283 0.515) 5.308 2.350 ( -0.000 -1.786 3.216) 3.678 2.368 ( -0.000 -2.722 1.237) 2.990 2.539 ( 0.000 -0.179 -3.749) 3.753 2.562 ( 0.000 -2.442 -3.875) 4.581 2.892 ( 0.000 8.050 -3.372) 8.728 3.012 ( 0.000 -4.428 -0.274) 4.436 3.098 ( 0.000 -3.129 -0.559) 3.178 3.232 ( -0.000 6.826 3.386) 7.619 3.435 ( 0.000 0.943 -0.203) 0.965 3.554 ( -0.000 -0.923 6.746) 6.809 3.819 ( 0.000 -0.535 -0.692) 0.875 4.156 ( 0.000 20.898 -6.186) 21.794 4.330 ( -0.000 1.210 0.005) 1.210 4.392 ( -0.000 -1.841 0.843) 2.025 4.683 ( -0.000 1.164 3.864) 4.036 4.738 ( -0.000 -3.313 3.343) 4.706 4.930 ( 0.000 1.260 -1.525) 1.978 4.938 ( 0.000 1.889 -0.836) 2.066 5.039 ( 0.000 -4.480 0.797) 4.550 5.138 ( -0.000 3.073 0.425) 3.102 5.439 ( -0.000 0.994 -0.187) 1.012 5.466 ( 0.000 -1.270 -0.337) 1.314 5.628 ( 0.000 1.442 -0.477) 1.519 5.648 ( -0.000 14.590 -0.762) 14.610 5.655 ( 0.000 -0.231 -1.164) 1.186 7.952 ( 0.000 1.366 -1.096) 1.751 8.169 ( -0.000 -1.181 0.380) 1.241 8.257 ( -0.000 1.764 8.551) 8.731 8.384 ( 0.000 -1.179 -0.478) 1.272 8.718 ( 0.000 1.743 -3.099) 3.556 9.197 ( -0.000 3.619 0.438) 3.646 9.280 ( 0.000 -3.562 0.034) 3.562 9.558 ( -0.000 3.663 0.105) 3.664 9.719 ( -0.000 -4.148 7.533) 8.600 9.880 ( 0.000 -4.882 -2.228) 5.367 11.021 ( 0.000 0.116 -8.093) 8.094 15.189 ( -0.000 0.343 0.849) 0.915 15.202 ( -0.000 -0.658 1.359) 1.510 29.046 ( -0.000 8.782 -0.965) 8.835 ======================= Grid point 32 (18/40) ======================= q-point: (-0.24 -0.10 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 5.341 -0.293 -0.419) 5.366 1.079 ( 4.087 -0.270 -1.151) 4.254 1.137 ( -5.087 -0.192 -1.677) 5.359 1.435 ( 6.399 6.775 0.482) 9.332 1.469 ( -3.488 7.687 -4.796) 9.709 1.562 ( -1.188 -3.023 0.687) 3.320 1.596 ( -1.410 -0.096 -0.225) 1.432 1.790 ( 7.206 -0.099 -2.222) 7.541 1.984 ( 4.000 4.568 1.826) 6.341 2.080 ( -3.745 4.895 1.146) 6.269 2.220 ( -0.598 0.883 -2.444) 2.667 2.277 ( 0.180 -2.705 3.493) 4.422 2.408 ( -2.637 -0.933 -4.293) 5.124 2.478 ( 1.305 0.434 3.516) 3.775 2.603 ( 2.222 5.594 0.465) 6.037 2.747 ( 0.777 3.145 -2.105) 3.863 2.767 ( 1.934 2.243 0.263) 2.973 2.941 ( -1.945 -7.009 -0.335) 7.282 3.084 ( -0.015 -0.859 -0.462) 0.975 3.355 ( 4.337 1.263 -0.907) 4.607 3.395 ( -0.707 -1.938 -1.066) 2.322 3.503 ( -6.028 -3.110 2.081) 7.095 3.597 ( 2.585 6.659 0.007) 7.143 3.864 ( 0.331 0.595 -0.297) 0.743 4.443 ( 0.622 6.144 1.726) 6.412 4.530 ( 0.733 2.220 0.271) 2.354 4.583 ( -1.868 -2.550 0.756) 3.250 4.787 ( 0.383 -3.007 -0.956) 3.178 4.869 ( -3.344 -1.498 0.966) 3.790 4.889 ( 1.680 1.393 -1.146) 2.465 4.981 ( -1.331 -0.750 1.215) 1.952 5.011 ( 0.281 -3.884 -0.155) 3.897 5.299 ( -1.144 -2.269 -1.209) 2.815 5.432 ( -0.501 0.968 -0.292) 1.128 5.481 ( 0.303 -1.280 0.879) 1.582 5.598 ( -0.606 0.778 -0.992) 1.399 5.651 ( 0.480 -1.484 0.397) 1.610 7.951 ( -0.011 -0.162 1.736) 1.743 8.118 ( -1.478 -1.547 -0.436) 2.184 8.288 ( 1.238 2.293 0.652) 2.686 8.512 ( 1.136 2.197 -0.125) 2.477 8.648 ( -0.223 -0.304 0.227) 0.439 9.117 ( -2.947 3.131 0.194) 4.304 9.254 ( 0.913 -5.382 -1.209) 5.591 9.497 ( -2.864 3.693 0.121) 4.675 9.638 ( 0.623 -4.479 3.337) 5.620 9.888 ( 0.474 -4.051 -1.595) 4.379 11.011 ( 0.575 -0.868 -1.374) 1.724 15.186 ( -0.371 0.375 -0.104) 0.538 15.203 ( 0.113 -0.330 0.457) 0.575 28.816 ( -1.002 -1.415 -0.156) 1.741 ======================= Grid point 33 (19/40) ======================= q-point: ( 0.76 -0.10 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 2.697 -2.697 0.856) 3.908 1.105 ( -3.446 3.446 -1.020) 4.980 1.122 ( 0.610 -0.610 -1.590) 1.809 1.497 ( 0.943 -0.943 -0.554) 1.445 1.517 ( -2.636 2.636 -1.309) 3.951 1.590 ( -0.381 0.381 -0.070) 0.544 1.676 ( 1.671 -1.671 -7.601) 7.959 1.799 ( -3.020 3.020 7.362) 8.511 2.079 ( -4.796 4.796 1.090) 6.869 2.117 ( -2.165 2.165 -1.768) 3.535 2.171 ( 0.953 -0.953 -0.294) 1.380 2.260 ( 2.888 -2.888 3.112) 5.135 2.377 ( -0.573 0.573 -7.208) 7.253 2.502 ( 0.177 -0.177 4.154) 4.161 2.689 ( -2.729 2.729 -0.058) 3.860 2.787 ( -1.688 1.688 -0.843) 2.532 2.811 ( -0.339 0.339 0.844) 0.971 2.840 ( 3.209 -3.209 0.137) 4.540 3.075 ( -0.401 0.401 -1.585) 1.684 3.370 ( 2.550 -2.550 2.309) 4.282 3.404 ( -1.855 1.855 0.335) 2.644 3.427 ( 1.457 -1.457 -1.075) 2.324 3.701 ( -3.007 3.007 0.005) 4.253 3.874 ( -0.155 0.155 -0.067) 0.230 4.524 ( 0.987 -0.987 -0.412) 1.456 4.530 ( -4.372 4.372 -0.912) 6.250 4.577 ( -1.709 1.709 0.721) 2.522 4.768 ( 1.185 -1.185 1.741) 2.417 4.783 ( 4.040 -4.040 -0.783) 5.767 4.931 ( 0.733 -0.733 -2.426) 2.638 4.960 ( 0.871 -0.871 -0.061) 1.233 4.961 ( -1.688 1.688 1.891) 3.045 5.262 ( 1.212 -1.212 -0.731) 1.864 5.442 ( 0.260 -0.260 -0.911) 0.982 5.466 ( -0.044 0.044 1.597) 1.598 5.603 ( 0.331 -0.331 -1.859) 1.917 5.636 ( 0.105 -0.105 1.322) 1.330 7.947 ( 0.014 -0.014 1.482) 1.483 8.086 ( 0.130 -0.130 -1.805) 1.814 8.329 ( -1.255 1.255 0.966) 2.020 8.550 ( -1.053 1.053 -0.523) 1.578 8.644 ( -0.046 0.046 0.502) 0.506 9.148 ( 0.448 -0.448 -0.867) 1.074 9.171 ( 0.714 -0.714 0.224) 1.034 9.550 ( 0.699 -0.699 0.031) 0.989 9.554 ( 0.255 -0.255 0.377) 0.522 9.846 ( 1.599 -1.599 0.276) 2.279 11.008 ( 0.899 -0.899 0.184) 1.285 15.186 ( -0.083 0.083 -0.722) 0.731 15.201 ( -0.102 0.102 0.628) 0.644 28.792 ( 0.498 -0.498 -0.286) 0.761 ======================= Grid point 36 (20/40) ======================= q-point: (-0.55 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -0.000 -6.727 3.974) 7.813 0.950 ( 0.000 -1.472 -2.446) 2.855 1.237 ( 0.000 8.235 -8.770) 12.030 1.353 ( -0.000 -1.720 0.696) 1.856 1.604 ( -0.000 -4.405 2.982) 5.319 1.622 ( 0.000 -1.562 -0.277) 1.586 1.649 ( -0.000 -3.080 0.818) 3.187 1.710 ( -0.000 6.684 0.088) 6.685 1.727 ( -0.000 -4.411 2.631) 5.136 1.925 ( -0.000 -2.116 4.110) 4.622 2.169 ( 0.000 -0.205 -6.072) 6.075 2.303 ( -0.000 0.839 0.503) 0.978 2.344 ( 0.000 -1.065 -0.333) 1.116 2.448 ( 0.000 -3.226 0.548) 3.272 2.541 ( 0.000 1.946 -0.995) 2.186 2.646 ( -0.000 -0.487 7.087) 7.104 2.717 ( 0.000 -0.354 -1.404) 1.448 3.137 ( -0.000 -1.817 1.056) 2.101 3.254 ( 0.000 -3.550 0.131) 3.552 3.322 ( 0.000 5.196 -1.510) 5.411 3.397 ( 0.000 -6.123 -0.900) 6.189 3.409 ( 0.000 1.306 -0.808) 1.535 3.538 ( -0.000 7.211 3.538) 8.032 3.848 ( -0.000 -0.051 0.137) 0.146 4.285 ( 0.000 0.168 -0.427) 0.458 4.463 ( 0.000 -1.395 -0.396) 1.450 4.603 ( -0.000 -0.531 1.366) 1.466 4.841 ( -0.000 -3.037 0.886) 3.163 4.870 ( -0.000 1.360 -0.196) 1.374 4.879 ( -0.000 0.932 -0.109) 0.938 5.002 ( 0.000 2.217 -0.470) 2.266 5.138 ( -0.000 -1.263 0.632) 1.413 5.358 ( -0.000 1.568 1.718) 2.326 5.396 ( -0.000 0.593 0.009) 0.594 5.523 ( 0.000 -0.582 -0.452) 0.737 5.571 ( 0.000 1.044 -0.213) 1.065 5.700 ( 0.000 -0.365 -0.014) 0.365 7.957 ( 0.000 -0.055 -2.047) 2.048 8.129 ( -0.000 -1.427 2.639) 3.000 8.232 ( 0.000 -1.243 0.113) 1.248 8.456 ( 0.000 -0.883 -0.162) 0.897 8.675 ( 0.000 1.421 -0.775) 1.619 9.021 ( -0.000 2.329 0.094) 2.331 9.373 ( -0.000 -1.678 4.657) 4.950 9.382 ( -0.000 2.394 0.065) 2.395 9.736 ( 0.000 -0.064 -7.429) 7.430 10.029 ( -0.000 -1.376 2.210) 2.603 11.074 ( 0.000 2.377 -1.039) 2.594 15.167 ( -0.000 -0.090 0.208) 0.227 15.209 ( -0.000 -0.562 0.221) 0.604 28.850 ( -0.000 0.970 0.963) 1.367 ======================= Grid point 37 (21/40) ======================= q-point: (-0.55 -0.12 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 3.545 -3.690 -3.492) 6.195 0.980 ( 7.118 -6.064 -8.458) 12.609 1.240 ( -0.672 -1.810 1.463) 2.423 1.303 ( -1.971 -1.953 -1.108) 2.988 1.509 ( 0.079 -2.474 2.440) 3.476 1.554 ( 5.341 -5.267 -5.647) 9.389 1.598 ( -2.282 -0.215 0.869) 2.451 1.697 ( 5.811 -6.379 4.765) 9.857 1.803 ( -4.831 4.844 -1.684) 7.045 1.913 ( 4.710 -4.165 3.004) 6.968 2.224 ( 3.416 1.413 -1.861) 4.139 2.302 ( 0.175 -1.917 -0.063) 1.926 2.345 ( 0.415 0.496 2.722) 2.798 2.397 ( 4.600 -5.933 0.361) 7.516 2.566 ( -1.713 2.662 -0.909) 3.294 2.692 ( -0.264 3.033 5.273) 6.089 2.718 ( 2.339 -1.799 -2.667) 3.977 3.076 ( -1.527 -1.249 2.116) 2.893 3.115 ( -3.758 -1.433 -0.584) 4.064 3.234 ( 1.082 -6.391 -0.823) 6.534 3.413 ( 2.610 -1.898 0.295) 3.241 3.519 ( 2.191 2.390 -0.373) 3.263 3.687 ( -5.433 10.987 5.531) 13.447 3.850 ( 0.642 -0.415 -0.110) 0.773 4.317 ( 1.131 0.633 -0.401) 1.356 4.442 ( 1.926 -2.519 0.362) 3.191 4.595 ( -0.626 0.346 2.862) 2.950 4.786 ( 2.525 -4.099 1.723) 5.113 4.886 ( -1.810 1.923 -1.202) 2.901 4.932 ( 0.843 3.394 0.170) 3.501 5.040 ( -2.026 3.031 0.274) 3.656 5.064 ( -3.098 -2.037 0.302) 3.720 5.391 ( -2.136 3.307 2.983) 4.939 5.431 ( 1.255 1.463 -0.238) 1.942 5.489 ( -1.260 -1.324 -0.468) 1.887 5.613 ( 0.875 1.892 -0.241) 2.099 5.670 ( -1.401 -1.019 -0.263) 1.752 7.956 ( -0.473 0.447 -2.212) 2.306 8.102 ( -0.505 -0.385 4.678) 4.721 8.211 ( 1.491 -2.112 0.137) 2.589 8.441 ( 1.432 -1.874 -0.232) 2.370 8.701 ( -1.430 2.242 -1.427) 3.018 9.129 ( 2.675 4.893 0.646) 5.614 9.287 ( -3.534 -3.120 2.917) 5.544 9.503 ( 3.578 5.275 0.133) 6.375 9.682 ( -3.618 -2.512 -2.195) 4.921 9.964 ( -1.881 -1.165 -0.739) 2.333 11.113 ( -1.624 2.805 -3.952) 5.112 15.172 ( 0.439 0.128 0.635) 0.782 15.193 ( -0.139 -0.755 0.540) 0.939 28.875 ( -1.743 2.773 2.034) 3.856 ======================= Grid point 41 (22/40) ======================= q-point: ( 0.45 -0.12 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -5.011 5.011 4.177) 8.226 0.945 ( -7.050 7.050 -0.087) 9.971 1.222 ( 2.226 -2.226 1.908) 3.681 1.332 ( -3.937 3.937 1.878) 5.876 1.535 ( 1.499 -1.499 0.659) 2.221 1.560 ( -9.719 9.719 5.983) 14.990 1.572 ( 0.257 -0.257 -0.842) 0.917 1.670 ( 3.469 -3.469 1.776) 5.217 1.899 ( -4.325 4.325 -4.422) 7.548 2.084 ( -3.126 3.126 -3.481) 5.627 2.220 ( -1.180 1.180 4.843) 5.123 2.296 ( 1.850 -1.850 -3.948) 4.736 2.447 ( -1.501 1.501 -3.789) 4.343 2.477 ( 3.619 -3.619 3.953) 6.467 2.521 ( -5.324 5.324 -1.349) 7.649 2.709 ( -2.913 2.913 3.383) 5.331 2.725 ( -1.704 1.704 0.586) 2.480 3.007 ( 4.174 -4.174 0.688) 5.943 3.085 ( 0.616 -0.616 -0.464) 0.987 3.267 ( -3.789 3.789 0.662) 5.399 3.458 ( 3.964 -3.964 4.105) 6.948 3.511 ( -5.307 5.307 -0.155) 7.507 3.625 ( 6.211 -6.211 -3.223) 9.356 3.855 ( -0.539 0.539 0.543) 0.936 4.400 ( -3.141 3.141 -2.837) 5.270 4.499 ( -2.191 2.191 -0.683) 3.172 4.630 ( 2.294 -2.294 -2.667) 4.200 4.810 ( 2.211 -2.211 1.620) 3.521 4.849 ( -2.115 2.115 0.412) 3.019 4.948 ( 2.710 -2.710 -1.218) 4.021 4.993 ( 0.977 -0.977 0.340) 1.423 5.019 ( 1.487 -1.487 -0.796) 2.249 5.340 ( 2.702 -2.702 2.216) 4.417 5.446 ( 0.285 -0.285 0.298) 0.501 5.473 ( 0.036 -0.036 -0.934) 0.935 5.617 ( 0.490 -0.490 1.388) 1.551 5.640 ( 0.116 -0.116 -0.652) 0.673 7.950 ( -0.138 0.138 -1.844) 1.855 8.154 ( 2.060 -2.060 -1.673) 3.359 8.251 ( -2.122 2.122 -0.587) 3.057 8.477 ( -2.097 2.097 -0.079) 2.966 8.657 ( 0.671 -0.671 0.362) 1.016 9.194 ( 0.817 -0.817 -0.747) 1.376 9.225 ( 1.477 -1.477 1.199) 2.409 9.565 ( 0.605 -0.605 0.258) 0.893 9.630 ( 2.105 -2.105 -5.260) 6.044 9.892 ( 1.293 -1.293 2.537) 3.127 11.009 ( 0.269 -0.269 3.373) 3.395 15.195 ( 0.203 -0.203 -0.144) 0.321 15.198 ( -0.108 0.108 -0.811) 0.825 28.848 ( 2.109 -2.109 0.263) 2.993 ======================= Grid point 43 (23/40) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -0.000 14.441 -0.000) 14.441 0.727 ( -0.000 16.602 -0.000) 16.602 1.135 ( -0.000 22.322 -0.000) 22.322 1.141 ( 0.000 -6.042 0.000) 6.042 1.334 ( -0.000 1.677 -0.000) 1.677 1.627 ( 0.000 -0.478 0.000) 0.478 1.734 ( 0.000 -3.637 0.000) 3.637 1.776 ( 0.000 -4.620 0.000) 4.620 1.881 ( -0.000 1.630 -0.000) 1.630 1.895 ( 0.000 -3.858 0.000) 3.858 2.230 ( -0.000 3.129 -0.000) 3.129 2.365 ( -0.000 6.149 -0.000) 6.149 2.401 ( 0.000 -2.308 0.000) 2.308 2.453 ( -0.000 3.803 -0.000) 3.803 2.465 ( 0.000 -2.287 0.000) 2.287 2.493 ( -0.000 0.145 -0.000) 0.145 2.627 ( -0.000 3.688 -0.000) 3.688 3.136 ( -0.000 7.594 -0.000) 7.594 3.174 ( -0.000 0.061 -0.000) 0.061 3.186 ( -0.000 5.954 -0.000) 5.954 3.386 ( 0.000 -8.953 0.000) 8.953 3.405 ( 0.000 -1.415 0.000) 1.415 3.824 ( -0.000 0.713 -0.000) 0.713 3.833 ( 0.000 -8.841 0.000) 8.841 4.329 ( 0.000 -0.073 0.000) 0.073 4.447 ( -0.000 2.357 -0.000) 2.357 4.679 ( 0.000 -2.911 0.000) 2.911 4.847 ( -0.000 3.134 -0.000) 3.134 4.881 ( 0.000 -1.951 0.000) 1.951 4.888 ( 0.000 -1.313 0.000) 1.313 5.064 ( 0.000 -4.146 0.000) 4.146 5.140 ( -0.000 1.102 -0.000) 1.102 5.342 ( 0.000 -1.118 0.000) 1.118 5.414 ( 0.000 -1.204 0.000) 1.204 5.508 ( -0.000 1.562 -0.000) 1.562 5.589 ( 0.000 -1.709 0.000) 1.709 5.677 ( -0.000 1.234 -0.000) 1.234 7.979 ( -0.000 0.715 -0.000) 0.715 8.204 ( -0.000 1.831 -0.000) 1.831 8.266 ( 0.000 -5.198 0.000) 5.198 8.413 ( -0.000 2.031 -0.000) 2.031 8.663 ( 0.000 -0.516 0.000) 0.516 9.108 ( 0.000 -5.103 0.000) 5.103 9.315 ( -0.000 1.583 -0.000) 1.583 9.467 ( 0.000 -5.034 0.000) 5.034 9.853 ( -0.000 3.571 -0.000) 3.571 9.965 ( 0.000 -1.392 0.000) 1.392 10.959 ( -0.000 1.926 -0.000) 1.926 15.187 ( 0.000 -0.659 0.000) 0.659 15.225 ( 0.000 -0.072 0.000) 0.072 28.880 ( 0.000 -1.943 0.000) 1.943 ======================= Grid point 44 (24/40) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 4.292 -2.015 0.000) 4.741 1.005 ( 8.519 10.723 -0.000) 13.695 1.101 ( -2.036 6.066 -0.000) 6.398 1.348 ( -5.055 -0.768 -0.000) 5.113 1.397 ( 2.320 5.389 -0.000) 5.867 1.624 ( -3.733 -0.849 -0.000) 3.828 1.635 ( -2.529 -3.718 0.000) 4.496 1.704 ( 3.602 6.844 -0.000) 7.734 1.935 ( 7.923 -4.910 0.000) 9.321 1.937 ( 3.206 0.881 0.000) 3.325 2.233 ( -2.221 0.463 -0.000) 2.268 2.351 ( -0.272 -0.818 0.000) 0.863 2.381 ( -1.886 -3.698 0.000) 4.151 2.498 ( 2.591 3.026 -0.000) 3.984 2.521 ( 2.365 0.505 0.000) 2.419 2.587 ( 6.285 0.687 0.000) 6.322 2.720 ( 2.240 2.703 -0.000) 3.510 3.095 ( -8.408 -0.115 -0.000) 8.409 3.124 ( -3.441 -0.742 -0.000) 3.520 3.324 ( 0.561 6.383 -0.000) 6.407 3.375 ( 2.949 0.928 0.000) 3.092 3.461 ( 6.215 1.687 0.000) 6.440 3.603 ( -3.430 -9.251 0.000) 9.866 3.845 ( 0.699 0.497 0.000) 0.858 4.355 ( 4.282 -1.487 0.000) 4.532 4.498 ( 1.439 0.758 0.000) 1.626 4.621 ( -0.432 -3.013 0.000) 3.044 4.831 ( -2.126 0.762 -0.000) 2.258 4.876 ( -0.525 0.826 -0.000) 0.979 4.882 ( 0.640 -1.811 0.000) 1.921 4.996 ( -0.090 -2.016 0.000) 2.018 5.102 ( -4.264 0.126 -0.000) 4.265 5.312 ( -1.270 -0.358 -0.000) 1.319 5.408 ( 1.105 -0.610 0.000) 1.263 5.517 ( -1.082 0.515 -0.000) 1.198 5.573 ( 0.648 -0.505 0.000) 0.821 5.683 ( -1.267 0.623 -0.000) 1.411 7.987 ( -0.240 0.207 -0.000) 0.317 8.145 ( -1.913 -3.825 0.000) 4.277 8.255 ( 1.729 0.871 0.000) 1.936 8.471 ( 1.812 1.159 0.000) 2.151 8.657 ( -0.358 0.273 -0.000) 0.451 9.055 ( 2.788 -2.822 0.000) 3.967 9.303 ( -2.537 0.014 -0.000) 2.537 9.422 ( 3.392 -2.902 0.000) 4.464 9.856 ( -6.522 -1.647 -0.000) 6.727 9.903 ( -2.061 2.889 -0.000) 3.549 11.003 ( -0.471 2.703 -0.000) 2.744 15.178 ( 0.360 -0.616 0.000) 0.713 15.216 ( -0.395 -0.299 -0.000) 0.495 28.836 ( -0.976 -1.219 0.000) 1.562 ======================= Grid point 45 (25/40) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 5.174 -4.915 0.000) 7.137 1.132 ( -2.473 2.038 -0.000) 3.205 1.140 ( -8.282 3.533 -0.000) 9.004 1.394 ( 11.683 -0.205 0.000) 11.685 1.518 ( -2.507 -1.415 -0.000) 2.879 1.577 ( 0.453 -1.171 0.000) 1.256 1.607 ( 0.185 8.175 -0.000) 8.177 1.807 ( 2.121 -3.417 0.000) 4.022 1.960 ( 7.460 -7.528 0.000) 10.598 2.018 ( 4.518 -1.572 0.000) 4.784 2.227 ( -0.736 1.823 -0.000) 1.966 2.270 ( -1.368 -2.829 0.000) 3.143 2.342 ( -1.687 1.475 -0.000) 2.241 2.555 ( -0.164 1.635 -0.000) 1.644 2.599 ( 5.553 -3.041 0.000) 6.331 2.693 ( 5.584 -2.556 0.000) 6.141 2.798 ( 1.905 0.370 0.000) 1.941 2.953 ( -7.212 2.859 -0.000) 7.758 3.057 ( -0.846 -0.929 0.000) 1.257 3.390 ( -0.207 -6.223 0.000) 6.226 3.431 ( -1.096 3.899 -0.000) 4.050 3.459 ( -1.757 5.033 -0.000) 5.331 3.598 ( 6.600 -2.628 0.000) 7.104 3.866 ( 0.577 0.091 0.000) 0.584 4.416 ( 5.560 -3.386 0.000) 6.510 4.533 ( 2.604 -1.267 0.000) 2.896 4.548 ( -1.822 -0.917 -0.000) 2.039 4.823 ( -2.412 2.272 -0.000) 3.314 4.853 ( -2.013 1.430 -0.000) 2.469 4.901 ( 2.263 0.023 0.000) 2.263 4.955 ( -1.070 -1.355 0.000) 1.727 5.006 ( -3.900 -0.220 -0.000) 3.906 5.285 ( -1.973 1.147 -0.000) 2.282 5.432 ( 0.740 0.743 -0.000) 1.049 5.493 ( -0.890 -0.567 -0.000) 1.055 5.588 ( -0.035 1.039 -0.000) 1.040 5.659 ( -1.058 -0.188 -0.000) 1.074 7.981 ( -0.358 0.012 -0.000) 0.358 8.060 ( -0.724 -1.582 0.000) 1.740 8.298 ( 2.713 -1.409 0.000) 3.057 8.512 ( 1.993 -0.984 0.000) 2.222 8.656 ( -0.695 0.663 -0.000) 0.961 9.106 ( 2.964 1.814 0.000) 3.475 9.220 ( -3.829 -1.655 -0.000) 4.171 9.495 ( 3.901 2.845 0.000) 4.828 9.671 ( -7.159 -2.527 -0.000) 7.592 9.896 ( -2.829 2.109 -0.000) 3.528 11.039 ( -1.667 2.717 -0.000) 3.188 15.175 ( 0.221 -0.270 0.000) 0.349 15.204 ( 0.095 -0.469 0.000) 0.479 28.803 ( -1.108 0.229 -0.000) 1.132 ======================= Grid point 50 (26/40) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 0.000 -0.000 -18.649) 18.649 0.377 ( 0.000 -0.000 -18.649) 18.649 0.555 ( 0.000 -0.000 -27.056) 27.056 1.289 ( -0.000 0.000 0.682) 0.682 1.289 ( -0.000 0.000 0.682) 0.682 1.579 ( -0.000 0.000 4.129) 4.129 1.579 ( -0.000 0.000 4.129) 4.129 1.745 ( -0.000 0.000 5.133) 5.133 1.745 ( -0.000 0.000 5.133) 5.133 2.098 ( 0.000 -0.000 -3.632) 3.632 2.098 ( 0.000 -0.000 -3.632) 3.632 2.176 ( -0.000 0.000 0.395) 0.395 2.306 ( 0.000 -0.000 -0.367) 0.367 2.331 ( -0.000 0.000 2.622) 2.622 2.535 ( 0.000 -0.000 -3.702) 3.702 2.535 ( 0.000 -0.000 -3.702) 3.702 2.970 ( -0.000 0.000 0.058) 0.058 2.970 ( -0.000 0.000 0.058) 0.058 3.066 ( 0.000 -0.000 -0.573) 0.573 3.420 ( -0.000 0.000 18.087) 18.087 3.445 ( -0.000 0.000 0.057) 0.057 3.445 ( -0.000 0.000 0.057) 0.057 3.813 ( 0.000 -0.000 -0.664) 0.664 4.338 ( 0.000 -0.000 -3.373) 3.373 4.372 ( -0.000 0.000 0.760) 0.760 4.463 ( -0.000 0.000 6.899) 6.899 4.696 ( -0.000 0.000 4.401) 4.401 4.696 ( -0.000 0.000 4.401) 4.401 4.943 ( 0.000 -0.000 -1.837) 1.837 4.943 ( 0.000 -0.000 -1.837) 1.837 4.983 ( 0.000 -0.000 -1.399) 1.399 5.172 ( -0.000 0.000 0.607) 0.607 5.450 ( 0.000 -0.000 -0.239) 0.239 5.450 ( 0.000 -0.000 -0.239) 0.239 5.644 ( 0.000 -0.000 -0.461) 0.461 5.644 ( 0.000 -0.000 -0.461) 0.461 5.925 ( -0.000 0.000 20.909) 20.909 7.989 ( 0.000 -0.000 -2.391) 2.391 8.157 ( -0.000 0.000 0.404) 0.404 8.276 ( -0.000 0.000 10.101) 10.101 8.372 ( 0.000 -0.000 -0.492) 0.492 8.738 ( 0.000 -0.000 -3.696) 3.696 9.235 ( -0.000 0.000 0.499) 0.499 9.235 ( -0.000 0.000 0.499) 0.499 9.597 ( -0.000 0.000 0.083) 0.083 9.597 ( -0.000 0.000 0.083) 0.083 9.842 ( 0.000 -0.000 -5.304) 5.304 11.023 ( 0.000 -0.000 -9.141) 9.141 15.193 ( -0.000 0.000 0.943) 0.943 15.193 ( -0.000 0.000 0.943) 0.943 29.184 ( -0.000 0.000 7.690) 7.690 ======================= Grid point 53 (27/40) ======================= q-point: (-0.17 -0.17 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -0.921 -0.921 -0.720) 1.488 1.102 ( 1.499 1.499 -1.449) 2.567 1.146 ( -0.469 -0.469 0.865) 1.090 1.507 ( 3.478 3.478 -3.410) 5.985 1.508 ( -1.869 -1.869 0.494) 2.690 1.581 ( 1.345 1.345 -1.665) 2.527 1.639 ( 1.210 1.210 -6.809) 7.021 1.808 ( 2.540 2.540 5.619) 6.669 2.069 ( 3.760 3.760 0.571) 5.347 2.154 ( 0.723 0.723 1.342) 1.687 2.205 ( -1.900 -1.900 -1.420) 3.040 2.220 ( -1.352 -1.352 3.501) 3.988 2.389 ( -0.701 -0.701 -6.799) 6.871 2.493 ( 0.681 0.681 4.010) 4.124 2.691 ( 2.503 2.503 0.235) 3.547 2.793 ( 1.082 1.082 -0.817) 1.734 2.802 ( 1.299 1.299 0.626) 1.941 2.837 ( -2.979 -2.979 -0.187) 4.217 3.080 ( 0.025 0.025 -1.325) 1.326 3.353 ( -1.042 -1.042 0.854) 1.703 3.393 ( 1.943 1.943 -0.640) 2.821 3.448 ( -2.438 -2.438 0.767) 3.532 3.701 ( 3.007 3.007 -0.001) 4.252 3.873 ( 0.270 0.270 -0.174) 0.420 4.533 ( -1.799 -1.799 0.365) 2.570 4.554 ( 3.431 3.431 0.883) 4.932 4.569 ( 1.611 1.611 0.393) 2.312 4.737 ( -1.115 -1.115 -1.209) 1.987 4.806 ( -3.829 -3.829 1.448) 5.605 4.914 ( 0.955 0.955 -2.486) 2.829 4.957 ( -0.584 -0.584 0.080) 0.830 4.983 ( -0.445 -0.445 2.000) 2.097 5.261 ( -1.142 -1.142 -0.844) 1.822 5.440 ( -0.066 -0.066 -0.889) 0.894 5.468 ( -0.139 -0.139 1.550) 1.562 5.602 ( -0.201 -0.201 -1.951) 1.972 5.636 ( -0.068 -0.068 1.256) 1.259 7.948 ( -0.111 -0.111 1.576) 1.583 8.093 ( -0.831 -0.831 -1.169) 1.658 8.328 ( 1.302 1.302 0.932) 2.064 8.548 ( 1.128 1.128 -0.624) 1.713 8.646 ( -0.012 -0.012 0.630) 0.631 9.158 ( -1.320 -1.320 -0.961) 2.100 9.167 ( -0.407 -0.407 0.883) 1.054 9.546 ( -0.287 -0.287 -0.387) 0.560 9.562 ( -1.028 -1.028 1.163) 1.862 9.838 ( -0.928 -0.928 -0.434) 1.382 11.000 ( -0.132 -0.132 -0.533) 0.565 15.187 ( -0.109 -0.109 -0.604) 0.624 15.201 ( 0.057 0.057 0.732) 0.737 28.794 ( -0.670 -0.670 -0.125) 0.956 ======================= Grid point 57 (28/40) ======================= q-point: (-0.48 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 0.000 -3.496 -5.834) 6.802 0.872 ( 0.000 -5.397 -8.072) 9.710 1.306 ( -0.000 -2.458 2.138) 3.258 1.321 ( 0.000 -1.603 -3.592) 3.933 1.434 ( 0.000 -10.291 -6.506) 12.175 1.551 ( -0.000 -4.640 4.263) 6.301 1.616 ( -0.000 -5.951 6.100) 8.522 1.639 ( 0.000 1.495 -0.401) 1.548 1.851 ( -0.000 -5.166 3.500) 6.240 1.872 ( -0.000 8.720 -1.474) 8.844 2.160 ( 0.000 -0.443 -4.561) 4.583 2.313 ( -0.000 -1.985 2.869) 3.488 2.332 ( -0.000 0.018 0.913) 0.913 2.351 ( -0.000 -4.531 0.965) 4.633 2.582 ( 0.000 2.039 -2.003) 2.859 2.690 ( 0.000 -1.508 -2.088) 2.576 2.699 ( -0.000 5.414 5.909) 8.014 3.103 ( -0.000 -1.611 2.567) 3.031 3.144 ( 0.000 -6.768 -0.306) 6.774 3.225 ( 0.000 -7.073 -0.847) 7.124 3.430 ( 0.000 0.777 -0.982) 1.253 3.451 ( -0.000 3.409 1.415) 3.691 3.748 ( -0.000 13.093 7.390) 15.034 3.842 ( 0.000 -0.450 -0.272) 0.526 4.308 ( 0.000 2.304 -1.346) 2.669 4.421 ( 0.000 -2.518 0.359) 2.543 4.600 ( -0.000 0.152 2.611) 2.616 4.759 ( -0.000 -4.629 2.516) 5.269 4.912 ( 0.000 2.463 -0.568) 2.527 4.915 ( 0.000 2.238 -0.829) 2.387 5.062 ( -0.000 3.418 0.083) 3.419 5.098 ( -0.000 -2.581 0.601) 2.650 5.415 ( -0.000 3.853 3.718) 5.354 5.417 ( -0.000 1.363 -0.081) 1.365 5.502 ( 0.000 -1.307 -0.544) 1.416 5.603 ( 0.000 1.909 -0.430) 1.957 5.685 ( 0.000 -1.021 -0.149) 1.032 7.962 ( 0.000 0.779 -2.447) 2.568 8.108 ( -0.000 -0.618 5.014) 5.052 8.195 ( 0.000 -2.043 0.273) 2.061 8.425 ( 0.000 -1.795 -0.375) 1.834 8.717 ( 0.000 2.623 -1.619) 3.082 9.099 ( -0.000 4.804 0.283) 4.812 9.324 ( -0.000 -3.089 3.407) 4.598 9.463 ( -0.000 5.026 0.128) 5.028 9.719 ( 0.000 -1.969 -3.011) 3.598 9.986 ( 0.000 -2.524 -0.099) 2.526 11.130 ( 0.000 3.065 -4.468) 5.419 15.168 ( -0.000 0.119 0.585) 0.598 15.195 ( -0.000 -0.821 0.710) 1.085 28.894 ( -0.000 3.343 2.472) 4.158 ======================= Grid point 58 (29/40) ======================= q-point: (-0.48 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 2.782 -2.782 -12.330) 12.942 0.872 ( 5.804 -5.804 -13.122) 15.477 1.146 ( 3.855 -3.855 -0.630) 5.488 1.268 ( 0.694 -0.694 2.066) 2.287 1.416 ( 7.187 -7.187 -8.894) 13.506 1.469 ( 1.065 -1.065 6.662) 6.830 1.577 ( 5.447 -5.447 7.054) 10.445 1.633 ( -2.614 2.614 0.659) 3.755 1.814 ( 5.121 -5.121 0.827) 7.289 1.935 ( -7.244 7.244 -2.276) 10.494 2.227 ( 3.305 -3.305 -3.279) 5.710 2.262 ( 0.207 -0.207 3.116) 3.130 2.281 ( 4.292 -4.292 0.507) 6.091 2.353 ( 0.126 -0.126 1.971) 1.979 2.602 ( -0.917 0.917 -2.161) 2.520 2.674 ( 2.288 -2.288 -3.405) 4.697 2.788 ( -5.395 5.395 7.121) 10.436 3.061 ( 3.123 -3.123 -0.669) 4.467 3.066 ( -0.019 0.019 5.090) 5.090 3.141 ( 2.853 -2.853 -0.637) 4.084 3.402 ( -1.054 1.054 0.199) 1.504 3.522 ( 2.042 -2.042 0.574) 2.945 3.838 ( 0.405 -0.405 -0.635) 0.855 3.910 ( -9.650 9.650 11.887) 18.098 4.346 ( -1.982 1.982 -2.285) 3.617 4.395 ( 1.877 -1.877 0.651) 2.733 4.603 ( -0.319 0.319 3.610) 3.638 4.706 ( 3.554 -3.554 2.929) 5.817 4.925 ( -1.794 1.794 -1.275) 2.840 4.981 ( -0.248 0.248 0.610) 0.704 5.031 ( 0.046 -0.046 -1.116) 1.118 5.100 ( -2.470 2.470 0.549) 3.536 5.449 ( -1.028 1.028 2.551) 2.936 5.461 ( 0.120 -0.120 0.144) 0.222 5.472 ( -2.330 2.330 2.735) 4.283 5.647 ( -0.380 0.380 0.001) 0.537 5.651 ( -0.131 0.131 -0.666) 0.691 7.975 ( -1.356 1.356 -2.442) 3.105 8.100 ( -0.147 0.147 5.758) 5.762 8.175 ( 1.331 -1.331 0.334) 1.912 8.408 ( 1.257 -1.257 -0.338) 1.810 8.747 ( -2.083 2.083 -1.936) 3.526 9.211 ( -0.633 0.633 0.570) 1.061 9.231 ( -0.033 0.033 1.997) 1.997 9.588 ( -0.331 0.331 -0.030) 0.469 9.625 ( 0.309 -0.309 0.722) 0.844 9.949 ( 0.309 -0.309 -2.725) 2.759 11.165 ( -2.103 2.103 -6.333) 6.996 15.174 ( 0.109 -0.109 0.903) 0.916 15.180 ( 0.325 -0.325 0.746) 0.876 28.937 ( -2.991 2.991 4.066) 5.867 ======================= Grid point 64 (30/40) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -0.000 8.829 -0.000) 8.829 0.928 ( 0.000 -1.502 0.000) 1.502 1.132 ( -0.000 10.583 -0.000) 10.583 1.361 ( -0.000 0.634 -0.000) 0.634 1.466 ( -0.000 9.802 -0.000) 9.802 1.619 ( -0.000 1.210 -0.000) 1.210 1.664 ( 0.000 -3.034 0.000) 3.034 1.719 ( 0.000 -2.495 0.000) 2.495 1.802 ( 0.000 -5.183 0.000) 5.183 1.901 ( -0.000 0.127 -0.000) 0.127 2.283 ( -0.000 1.817 -0.000) 1.817 2.333 ( 0.000 -3.375 0.000) 3.375 2.405 ( 0.000 -3.510 0.000) 3.510 2.456 ( -0.000 2.137 -0.000) 2.137 2.506 ( -0.000 1.498 -0.000) 1.498 2.513 ( -0.000 1.540 -0.000) 1.540 2.695 ( -0.000 2.800 -0.000) 2.800 3.171 ( 0.000 -1.307 0.000) 1.307 3.262 ( -0.000 3.546 -0.000) 3.546 3.264 ( 0.000 -1.089 0.000) 1.089 3.320 ( -0.000 7.043 -0.000) 7.043 3.388 ( -0.000 0.245 -0.000) 0.245 3.641 ( 0.000 -10.018 0.000) 10.018 3.837 ( -0.000 0.565 -0.000) 0.565 4.310 ( 0.000 -1.419 0.000) 1.419 4.483 ( -0.000 0.854 -0.000) 0.854 4.622 ( 0.000 -2.519 0.000) 2.519 4.862 ( -0.000 0.122 -0.000) 0.122 4.865 ( 0.000 -0.687 0.000) 0.687 4.884 ( 0.000 -0.234 0.000) 0.234 4.998 ( 0.000 -1.631 0.000) 1.631 5.149 ( 0.000 -0.254 0.000) 0.254 5.325 ( 0.000 -0.374 0.000) 0.374 5.395 ( 0.000 -0.550 0.000) 0.550 5.529 ( -0.000 0.535 -0.000) 0.535 5.565 ( 0.000 -0.448 0.000) 0.448 5.697 ( -0.000 0.635 -0.000) 0.635 7.990 ( -0.000 0.351 -0.000) 0.351 8.168 ( 0.000 -4.523 0.000) 4.523 8.235 ( -0.000 0.894 -0.000) 0.894 8.450 ( -0.000 1.378 -0.000) 1.378 8.661 ( -0.000 0.465 -0.000) 0.465 9.024 ( 0.000 -2.633 0.000) 2.633 9.329 ( 0.000 -0.111 0.000) 0.111 9.384 ( 0.000 -2.586 0.000) 2.586 9.926 ( -0.000 3.304 -0.000) 3.304 9.926 ( 0.000 -2.501 0.000) 2.501 11.009 ( -0.000 3.059 -0.000) 3.059 15.174 ( 0.000 -0.578 0.000) 0.578 15.220 ( 0.000 -0.455 0.000) 0.455 28.846 ( 0.000 -1.276 0.000) 1.276 ======================= Grid point 65 (31/40) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 2.958 -2.923 0.000) 4.159 1.124 ( 12.807 0.671 0.000) 12.825 1.213 ( -5.790 2.316 -0.000) 6.236 1.343 ( -11.304 0.817 -0.000) 11.333 1.526 ( 6.646 6.242 -0.000) 9.118 1.586 ( -3.121 -0.257 -0.000) 3.132 1.590 ( -2.062 -2.719 0.000) 3.412 1.772 ( 2.618 0.191 0.000) 2.625 1.807 ( 7.609 -7.520 0.000) 10.698 1.928 ( 4.197 -1.787 0.000) 4.562 2.243 ( -1.268 1.314 -0.000) 1.826 2.308 ( -2.086 -3.382 0.000) 3.973 2.351 ( 1.208 0.185 0.000) 1.222 2.492 ( 4.527 -3.189 0.000) 5.537 2.553 ( 0.177 2.187 -0.000) 2.194 2.576 ( 4.968 -0.956 0.000) 5.059 2.754 ( 2.087 0.628 0.000) 2.180 3.090 ( -2.848 -1.416 -0.000) 3.181 3.118 ( -8.295 0.938 -0.000) 8.348 3.400 ( -0.358 -6.778 0.000) 6.787 3.430 ( 5.069 2.300 0.000) 5.566 3.468 ( -2.398 4.034 -0.000) 4.693 3.480 ( 4.321 1.280 0.000) 4.507 3.852 ( 0.660 0.168 0.000) 0.681 4.325 ( 3.195 -1.058 0.000) 3.365 4.489 ( 1.609 -1.699 0.000) 2.340 4.577 ( -0.854 -1.387 0.000) 1.629 4.850 ( 2.015 -3.313 0.000) 3.878 4.865 ( -1.526 2.131 -0.000) 2.621 4.871 ( -0.254 1.192 -0.000) 1.218 4.989 ( -1.674 1.398 -0.000) 2.181 5.091 ( -3.670 -1.180 -0.000) 3.855 5.320 ( -1.348 1.211 -0.000) 1.812 5.409 ( 1.168 0.714 0.000) 1.368 5.516 ( -1.120 -0.584 -0.000) 1.263 5.580 ( 0.573 1.195 -0.000) 1.325 5.686 ( -1.267 -0.297 -0.000) 1.301 7.990 ( -0.445 0.157 -0.000) 0.472 8.078 ( -0.921 -2.724 0.000) 2.876 8.250 ( 1.831 -1.403 0.000) 2.307 8.474 ( 1.547 -0.889 0.000) 1.784 8.675 ( -0.928 1.572 -0.000) 1.825 9.047 ( 2.487 2.072 0.000) 3.237 9.289 ( -2.576 -1.379 -0.000) 2.922 9.418 ( 3.331 2.489 0.000) 4.158 9.804 ( -5.350 -3.604 -0.000) 6.450 9.950 ( -2.248 1.738 -0.000) 2.841 11.069 ( -1.233 3.870 -0.000) 4.061 15.169 ( 0.348 -0.306 0.000) 0.463 15.205 ( -0.148 -0.759 0.000) 0.773 28.826 ( -0.967 0.318 -0.000) 1.018 ======================= Grid point 66 (32/40) ======================= q-point: ( 0.21 0.79 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 1.910 -1.910 0.000) 2.702 1.157 ( -1.134 1.134 -0.000) 1.603 1.192 ( -2.029 2.029 -0.000) 2.870 1.344 ( 6.540 -6.540 0.000) 9.248 1.523 ( -1.802 1.802 -0.000) 2.549 1.529 ( 3.387 -3.387 0.000) 4.790 1.705 ( -0.292 0.292 -0.000) 0.413 1.748 ( -0.643 0.643 -0.000) 0.909 1.800 ( 8.047 -8.047 0.000) 11.379 1.963 ( 3.325 -3.325 0.000) 4.703 2.235 ( 0.542 -0.542 0.000) 0.766 2.270 ( -1.918 1.918 -0.000) 2.713 2.365 ( -0.382 0.382 -0.000) 0.540 2.505 ( 5.788 -5.788 0.000) 8.186 2.581 ( -0.913 0.913 -0.000) 1.291 2.626 ( 3.504 -3.504 0.000) 4.956 2.785 ( 1.549 -1.549 0.000) 2.191 3.033 ( -4.696 4.696 -0.000) 6.641 3.042 ( 0.294 -0.294 0.000) 0.415 3.288 ( 3.701 -3.701 0.000) 5.233 3.506 ( 5.646 -5.646 0.000) 7.984 3.510 ( -4.174 4.174 -0.000) 5.902 3.548 ( -2.693 2.693 -0.000) 3.809 3.863 ( 0.407 -0.407 0.000) 0.575 4.353 ( 2.478 -2.478 0.000) 3.504 4.488 ( 2.719 -2.719 0.000) 3.846 4.548 ( -0.647 0.647 -0.000) 0.915 4.843 ( 4.216 -4.216 0.000) 5.962 4.860 ( -2.038 2.038 -0.000) 2.882 4.913 ( -2.513 2.513 -0.000) 3.554 4.983 ( -2.745 2.745 -0.000) 3.882 5.011 ( -1.324 1.324 -0.000) 1.872 5.318 ( -1.978 1.978 -0.000) 2.797 5.450 ( -0.417 0.417 -0.000) 0.590 5.479 ( 0.246 -0.246 0.000) 0.347 5.614 ( -0.975 0.975 -0.000) 1.379 5.655 ( -0.129 0.129 -0.000) 0.183 7.985 ( -0.474 0.474 -0.000) 0.670 8.040 ( 0.488 -0.488 0.000) 0.691 8.253 ( 2.563 -2.563 0.000) 3.625 8.478 ( 2.003 -2.003 0.000) 2.832 8.682 ( -1.753 1.753 -0.000) 2.478 9.170 ( -0.957 0.957 -0.000) 1.353 9.178 ( -0.559 0.559 -0.000) 0.790 9.573 ( -0.446 0.446 -0.000) 0.631 9.618 ( -1.216 1.216 -0.000) 1.719 9.938 ( -1.991 1.991 -0.000) 2.815 11.099 ( -3.110 3.110 -0.000) 4.398 15.171 ( 0.192 -0.192 0.000) 0.272 15.193 ( 0.502 -0.502 0.000) 0.710 28.820 ( -1.312 1.312 -0.000) 1.855 ======================= Grid point 79 (33/40) ======================= q-point: (-0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 -1.840 -15.697) 15.805 0.768 ( 0.000 -4.240 -13.606) 14.251 1.140 ( 0.000 -9.866 -7.743) 12.542 1.267 ( -0.000 -1.307 3.188) 3.446 1.314 ( 0.000 -4.538 -5.447) 7.089 1.472 ( -0.000 -2.890 6.823) 7.410 1.502 ( -0.000 -5.092 8.067) 9.539 1.675 ( -0.000 1.680 0.261) 1.700 1.744 ( -0.000 -4.638 0.979) 4.740 2.044 ( 0.000 8.087 -2.143) 8.366 2.153 ( 0.000 -0.220 -2.627) 2.637 2.225 ( 0.000 -5.136 0.455) 5.156 2.280 ( -0.000 -0.999 3.346) 3.492 2.347 ( -0.000 -1.128 0.822) 1.396 2.613 ( 0.000 0.828 -3.159) 3.266 2.644 ( 0.000 -2.192 -3.727) 4.324 2.855 ( -0.000 8.238 7.453) 11.109 3.016 ( 0.000 -5.106 -0.115) 5.107 3.072 ( -0.000 -1.584 6.640) 6.826 3.116 ( 0.000 -3.730 -0.063) 3.730 3.442 ( 0.000 0.436 -0.516) 0.676 3.468 ( -0.000 -1.113 1.190) 1.629 3.833 ( 0.000 -0.441 -0.587) 0.734 4.019 ( -0.000 12.307 15.402) 19.715 4.372 ( 0.000 3.686 -3.086) 4.808 4.375 ( -0.000 -1.839 0.737) 1.981 4.605 ( -0.000 0.279 3.483) 3.494 4.665 ( -0.000 -4.498 3.681) 5.812 4.956 ( 0.000 1.689 -0.928) 1.927 4.958 ( 0.000 1.717 -0.867) 1.924 5.043 ( 0.000 -2.532 -0.665) 2.618 5.127 ( -0.000 2.673 0.642) 2.749 5.443 ( -0.000 1.104 -0.206) 1.124 5.468 ( -0.000 -0.852 0.782) 1.156 5.508 ( -0.000 3.827 7.280) 8.224 5.638 ( 0.000 1.416 -0.445) 1.484 5.664 ( 0.000 -0.945 -0.251) 0.978 7.994 ( 0.000 2.164 -2.096) 3.012 8.103 ( -0.000 0.053 6.036) 6.037 8.161 ( -0.000 -1.233 0.349) 1.281 8.394 ( 0.000 -1.144 -0.447) 1.228 8.771 ( 0.000 2.403 -2.084) 3.181 9.187 ( -0.000 3.493 0.436) 3.520 9.259 ( -0.000 -3.032 1.558) 3.409 9.556 ( -0.000 3.700 0.107) 3.702 9.652 ( 0.000 -4.352 0.656) 4.401 9.947 ( 0.000 -1.089 -3.139) 3.323 11.188 ( 0.000 2.336 -7.251) 7.618 15.170 ( -0.000 0.141 0.849) 0.861 15.179 ( -0.000 -0.642 0.932) 1.132 28.972 ( -0.000 3.817 5.477) 6.676 ======================= Grid point 86 (34/40) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.000 -1.950 0.000) 1.950 0.978 ( -0.000 1.355 -0.000) 1.355 1.343 ( 0.000 -2.583 0.000) 2.583 1.380 ( -0.000 11.193 -0.000) 11.193 1.511 ( 0.000 -4.573 0.000) 4.573 1.628 ( 0.000 -0.295 0.000) 0.295 1.636 ( 0.000 -5.792 0.000) 5.792 1.695 ( 0.000 -6.023 0.000) 6.023 1.710 ( -0.000 7.447 -0.000) 7.447 1.876 ( 0.000 -2.643 0.000) 2.643 2.288 ( 0.000 -1.538 0.000) 1.538 2.298 ( -0.000 0.124 -0.000) 0.124 2.334 ( 0.000 -3.392 0.000) 3.392 2.441 ( 0.000 -3.220 0.000) 3.220 2.527 ( -0.000 1.067 -0.000) 1.067 2.551 ( -0.000 2.544 -0.000) 2.544 2.730 ( -0.000 0.628 -0.000) 0.628 3.126 ( 0.000 -2.339 0.000) 2.339 3.253 ( 0.000 -3.513 0.000) 3.513 3.337 ( -0.000 6.139 -0.000) 6.139 3.403 ( 0.000 -5.908 0.000) 5.908 3.419 ( -0.000 1.805 -0.000) 1.805 3.498 ( -0.000 3.245 -0.000) 3.245 3.844 ( -0.000 0.170 -0.000) 0.170 4.293 ( -0.000 0.209 -0.000) 0.209 4.473 ( 0.000 -1.858 0.000) 1.858 4.584 ( 0.000 -1.249 0.000) 1.249 4.830 ( 0.000 -4.393 0.000) 4.393 4.872 ( -0.000 1.511 -0.000) 1.511 4.882 ( -0.000 1.690 -0.000) 1.690 5.008 ( -0.000 1.994 -0.000) 1.994 5.130 ( 0.000 -1.531 0.000) 1.531 5.334 ( -0.000 1.303 -0.000) 1.303 5.396 ( -0.000 0.625 -0.000) 0.625 5.529 ( 0.000 -0.563 0.000) 0.563 5.574 ( -0.000 1.223 -0.000) 1.223 5.700 ( 0.000 -0.316 0.000) 0.316 7.995 ( -0.000 0.282 -0.000) 0.282 8.089 ( 0.000 -3.240 0.000) 3.240 8.230 ( 0.000 -1.352 0.000) 1.352 8.457 ( 0.000 -0.725 0.000) 0.725 8.685 ( -0.000 1.937 -0.000) 1.937 9.020 ( -0.000 2.227 -0.000) 2.227 9.315 ( 0.000 -1.206 0.000) 1.206 9.381 ( -0.000 2.329 -0.000) 2.329 9.861 ( 0.000 -4.108 0.000) 4.108 9.975 ( -0.000 1.486 -0.000) 1.486 11.082 ( -0.000 4.301 -0.000) 4.301 15.165 ( 0.000 -0.313 0.000) 0.313 15.207 ( 0.000 -0.875 0.000) 0.875 28.836 ( -0.000 0.401 -0.000) 0.401 ======================= Grid point 87 (35/40) ======================= q-point: (-0.71 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 0.391 2.521 -0.000) 2.551 1.098 ( 10.653 -1.778 0.000) 10.801 1.204 ( -3.866 -2.053 -0.000) 4.377 1.290 ( -3.065 -7.549 0.000) 8.147 1.489 ( 0.297 -6.361 0.000) 6.367 1.578 ( -2.485 1.673 -0.000) 2.996 1.627 ( 5.510 -0.338 0.000) 5.520 1.647 ( 6.987 -7.974 0.000) 10.602 1.820 ( -4.954 5.606 -0.000) 7.481 1.884 ( 4.814 -2.000 0.000) 5.213 2.249 ( -1.574 -2.296 0.000) 2.783 2.283 ( 1.441 1.957 -0.000) 2.430 2.339 ( 2.177 -1.496 0.000) 2.641 2.393 ( 4.688 -6.070 0.000) 7.669 2.583 ( 0.462 2.198 -0.000) 2.246 2.594 ( -0.601 1.904 -0.000) 1.997 2.746 ( 2.040 -1.369 0.000) 2.457 3.053 ( -1.394 -1.931 0.000) 2.382 3.123 ( -3.461 -1.219 -0.000) 3.669 3.243 ( 1.013 -6.722 0.000) 6.798 3.410 ( 2.562 -1.936 0.000) 3.211 3.542 ( 3.377 2.385 0.000) 4.135 3.596 ( -3.947 7.115 -0.000) 8.137 3.851 ( 0.607 -0.234 0.000) 0.651 4.327 ( 0.248 1.427 -0.000) 1.449 4.440 ( 1.874 -2.858 0.000) 3.418 4.563 ( -0.630 -0.156 -0.000) 0.649 4.764 ( 3.231 -4.880 0.000) 5.853 4.899 ( -1.566 2.004 -0.000) 2.543 4.930 ( 0.210 3.231 -0.000) 3.237 5.037 ( -2.238 2.935 -0.000) 3.691 5.061 ( -2.751 -1.534 -0.000) 3.150 5.355 ( -1.535 2.140 -0.000) 2.634 5.433 ( 1.272 1.544 -0.000) 2.001 5.496 ( -1.148 -1.365 0.000) 1.784 5.614 ( 0.515 1.941 -0.000) 2.009 5.673 ( -1.179 -0.906 -0.000) 1.487 7.999 ( -0.734 0.831 -0.000) 1.109 8.038 ( -0.125 -1.365 0.000) 1.371 8.209 ( 1.645 -2.262 0.000) 2.797 8.443 ( 1.328 -1.823 0.000) 2.255 8.718 ( -1.600 2.575 -0.000) 3.031 9.120 ( 2.257 4.611 -0.000) 5.133 9.251 ( -3.003 -2.262 -0.000) 3.759 9.503 ( 3.731 5.290 -0.000) 6.473 9.714 ( -4.485 -5.183 0.000) 6.854 9.973 ( -1.356 0.595 -0.000) 1.481 11.154 ( -2.156 4.371 -0.000) 4.873 15.165 ( 0.355 -0.055 0.000) 0.359 15.187 ( 0.071 -0.923 0.000) 0.925 28.848 ( -1.275 1.790 -0.000) 2.198 ======================= Grid point 102 (36/40) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.000 -0.000 -16.020) 16.020 0.723 ( 0.000 -0.000 -16.020) 16.020 1.049 ( 0.000 -0.000 -22.202) 22.202 1.254 ( -0.000 0.000 3.450) 3.450 1.254 ( -0.000 0.000 3.450) 3.450 1.443 ( -0.000 0.000 7.757) 7.757 1.443 ( -0.000 0.000 7.757) 7.757 1.694 ( -0.000 0.000 0.721) 0.721 1.694 ( -0.000 0.000 0.721) 0.721 2.151 ( 0.000 -0.000 -1.651) 1.651 2.151 ( 0.000 -0.000 -1.651) 1.651 2.168 ( -0.000 0.000 0.354) 0.354 2.272 ( -0.000 0.000 2.824) 2.824 2.313 ( 0.000 -0.000 -0.326) 0.326 2.619 ( 0.000 -0.000 -4.014) 4.014 2.619 ( 0.000 -0.000 -4.014) 4.014 2.964 ( -0.000 0.000 0.575) 0.575 2.964 ( -0.000 0.000 0.575) 0.575 3.041 ( -0.000 0.000 17.640) 17.640 3.079 ( 0.000 -0.000 -0.618) 0.618 3.447 ( 0.000 -0.000 -0.247) 0.247 3.447 ( 0.000 -0.000 -0.247) 0.247 3.828 ( 0.000 -0.000 -0.706) 0.706 4.160 ( -0.000 0.000 19.829) 19.829 4.355 ( -0.000 0.000 0.803) 0.803 4.421 ( 0.000 -0.000 -2.453) 2.453 4.608 ( -0.000 0.000 3.800) 3.800 4.608 ( -0.000 0.000 3.800) 3.800 4.973 ( 0.000 -0.000 -1.067) 1.067 4.973 ( 0.000 -0.000 -1.067) 1.067 5.016 ( 0.000 -0.000 -1.683) 1.683 5.156 ( -0.000 0.000 0.893) 0.893 5.455 ( 0.000 -0.000 -0.265) 0.265 5.455 ( 0.000 -0.000 -0.265) 0.265 5.557 ( -0.000 0.000 12.511) 12.511 5.653 ( 0.000 -0.000 -0.423) 0.423 5.653 ( 0.000 -0.000 -0.423) 0.423 8.022 ( 0.000 -0.000 -0.634) 0.634 8.105 ( -0.000 0.000 6.013) 6.013 8.148 ( -0.000 0.000 0.369) 0.369 8.383 ( 0.000 -0.000 -0.457) 0.457 8.798 ( 0.000 -0.000 -2.222) 2.222 9.224 ( -0.000 0.000 0.495) 0.495 9.224 ( -0.000 0.000 0.495) 0.495 9.595 ( -0.000 0.000 0.087) 0.087 9.595 ( -0.000 0.000 0.087) 0.087 9.939 ( 0.000 -0.000 -3.735) 3.735 11.213 ( 0.000 -0.000 -8.333) 8.333 15.172 ( -0.000 0.000 0.944) 0.944 15.172 ( -0.000 0.000 0.944) 0.944 29.016 ( -0.000 0.000 7.785) 7.785 ======================= Grid point 109 (37/40) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -0.000 4.256 -0.000) 4.256 0.970 ( 0.000 -1.303 0.000) 1.303 1.270 ( 0.000 -4.152 0.000) 4.152 1.335 ( 0.000 -12.159 0.000) 12.159 1.506 ( 0.000 -6.485 0.000) 6.485 1.518 ( -0.000 1.326 -0.000) 1.326 1.551 ( 0.000 -7.669 0.000) 7.669 1.644 ( -0.000 1.467 -0.000) 1.467 1.812 ( 0.000 -3.020 0.000) 3.020 1.886 ( -0.000 9.402 -0.000) 9.402 2.238 ( 0.000 -2.825 0.000) 2.825 2.271 ( 0.000 -2.736 0.000) 2.736 2.323 ( -0.000 1.624 -0.000) 1.624 2.341 ( 0.000 -6.234 0.000) 6.234 2.585 ( -0.000 4.903 -0.000) 4.903 2.603 ( -0.000 2.533 -0.000) 2.533 2.721 ( 0.000 -1.434 0.000) 1.434 3.078 ( 0.000 -2.617 0.000) 2.617 3.148 ( 0.000 -6.556 0.000) 6.556 3.235 ( 0.000 -7.726 0.000) 7.726 3.442 ( -0.000 0.612 -0.000) 0.612 3.445 ( -0.000 3.589 -0.000) 3.589 3.641 ( -0.000 8.450 -0.000) 8.450 3.844 ( 0.000 -0.199 0.000) 0.199 4.328 ( -0.000 3.224 -0.000) 3.224 4.420 ( 0.000 -2.990 0.000) 2.990 4.569 ( 0.000 -0.305 0.000) 0.305 4.729 ( 0.000 -5.427 0.000) 5.427 4.917 ( -0.000 2.657 -0.000) 2.657 4.924 ( -0.000 2.348 -0.000) 2.348 5.061 ( -0.000 3.044 -0.000) 3.044 5.092 ( 0.000 -2.139 0.000) 2.139 5.373 ( -0.000 2.344 -0.000) 2.344 5.418 ( -0.000 1.434 -0.000) 1.434 5.509 ( 0.000 -1.351 0.000) 1.351 5.607 ( -0.000 1.955 -0.000) 1.955 5.686 ( 0.000 -0.955 0.000) 0.955 8.007 ( -0.000 1.089 -0.000) 1.089 8.040 ( 0.000 -1.693 0.000) 1.693 8.192 ( 0.000 -2.102 0.000) 2.102 8.429 ( 0.000 -1.726 0.000) 1.726 8.735 ( -0.000 2.924 -0.000) 2.924 9.096 ( -0.000 4.705 -0.000) 4.705 9.283 ( 0.000 -2.000 0.000) 2.000 9.461 ( -0.000 5.022 -0.000) 5.022 9.762 ( 0.000 -5.646 0.000) 5.646 9.987 ( 0.000 -0.064 0.000) 0.064 11.177 ( -0.000 4.890 -0.000) 4.890 15.161 ( 0.000 -0.061 0.000) 0.061 15.187 ( 0.000 -1.024 0.000) 1.024 28.862 ( -0.000 2.061 -0.000) 2.061 ======================= Grid point 111 (38/40) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -4.628 4.628 -0.000) 6.545 1.073 ( 6.032 -6.032 0.000) 8.530 1.078 ( 5.589 -5.589 0.000) 7.904 1.173 ( 0.149 -0.149 0.000) 0.211 1.403 ( 2.075 -2.075 0.000) 2.935 1.501 ( 6.300 -6.300 0.000) 8.909 1.538 ( 6.632 -6.632 0.000) 9.379 1.625 ( -2.730 2.730 -0.000) 3.860 1.825 ( 4.583 -4.583 0.000) 6.482 1.959 ( -7.391 7.391 -0.000) 10.453 2.228 ( -0.075 0.075 -0.000) 0.106 2.261 ( 4.105 -4.105 0.000) 5.806 2.277 ( 4.772 -4.772 0.000) 6.749 2.332 ( -0.719 0.719 -0.000) 1.017 2.628 ( -1.425 1.425 -0.000) 2.015 2.660 ( -4.645 4.645 -0.000) 6.569 2.710 ( 1.918 -1.918 0.000) 2.712 3.022 ( 1.010 -1.010 0.000) 1.429 3.068 ( 3.592 -3.592 0.000) 5.080 3.148 ( 2.858 -2.858 0.000) 4.041 3.400 ( -1.284 1.284 -0.000) 1.816 3.536 ( 2.751 -2.751 0.000) 3.891 3.738 ( -6.386 6.386 -0.000) 9.031 3.845 ( 0.379 -0.379 0.000) 0.536 4.371 ( -2.054 2.054 -0.000) 2.905 4.391 ( 1.414 -1.414 0.000) 2.000 4.564 ( -0.187 0.187 -0.000) 0.265 4.670 ( 4.099 -4.099 0.000) 5.797 4.938 ( -1.748 1.748 -0.000) 2.472 4.975 ( -0.669 0.669 -0.000) 0.946 5.044 ( -0.178 0.178 -0.000) 0.252 5.093 ( -2.359 2.359 -0.000) 3.336 5.397 ( -1.785 1.785 -0.000) 2.525 5.459 ( -0.039 0.039 -0.000) 0.055 5.471 ( 0.203 -0.203 0.000) 0.287 5.646 ( -0.576 0.576 -0.000) 0.815 5.658 ( -0.020 0.020 -0.000) 0.028 8.021 ( -1.254 1.254 -0.000) 1.773 8.022 ( 0.306 -0.306 0.000) 0.432 8.171 ( 1.372 -1.372 0.000) 1.940 8.411 ( 1.191 -1.191 0.000) 1.684 8.768 ( -2.198 2.198 -0.000) 3.109 9.205 ( -0.670 0.670 -0.000) 0.948 9.206 ( -0.638 0.638 -0.000) 0.902 9.588 ( -0.274 0.274 -0.000) 0.387 9.624 ( 0.828 -0.828 0.000) 1.171 9.979 ( -0.158 0.158 -0.000) 0.223 11.232 ( -3.068 3.068 -0.000) 4.339 15.164 ( 0.130 -0.130 0.000) 0.184 15.172 ( 0.466 -0.466 0.000) 0.659 28.888 ( -1.813 1.813 -0.000) 2.564 ======================= Grid point 133 (39/40) ======================= q-point: (-0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 0.000 -0.898 0.000) 0.898 1.021 ( -0.000 8.730 -0.000) 8.730 1.074 ( 0.000 -12.014 0.000) 12.014 1.196 ( 0.000 -2.848 0.000) 2.848 1.399 ( 0.000 -3.831 0.000) 3.831 1.417 ( 0.000 -5.237 0.000) 5.237 1.443 ( 0.000 -7.224 0.000) 7.224 1.674 ( -0.000 1.344 -0.000) 1.344 1.746 ( 0.000 -4.123 0.000) 4.123 2.065 ( -0.000 8.031 -0.000) 8.031 2.188 ( 0.000 -1.994 0.000) 1.994 2.220 ( 0.000 -5.102 0.000) 5.102 2.239 ( 0.000 -0.344 0.000) 0.344 2.338 ( 0.000 -0.491 0.000) 0.491 2.647 ( -0.000 1.655 -0.000) 1.655 2.684 ( 0.000 -1.804 0.000) 1.804 2.719 ( -0.000 7.868 -0.000) 7.868 3.017 ( 0.000 -5.639 0.000) 5.639 3.018 ( 0.000 -3.502 0.000) 3.502 3.121 ( 0.000 -3.589 0.000) 3.589 3.449 ( -0.000 0.177 -0.000) 0.177 3.468 ( 0.000 -0.812 0.000) 0.812 3.812 ( -0.000 7.782 -0.000) 7.782 3.839 ( 0.000 -0.267 0.000) 0.267 4.367 ( 0.000 -2.006 0.000) 2.006 4.405 ( -0.000 3.717 -0.000) 3.717 4.567 ( 0.000 -0.003 0.000) 0.003 4.623 ( 0.000 -4.759 0.000) 4.759 4.965 ( -0.000 1.817 -0.000) 1.817 4.967 ( -0.000 1.683 -0.000) 1.683 5.052 ( 0.000 -1.582 0.000) 1.582 5.119 ( -0.000 2.401 -0.000) 2.401 5.418 ( -0.000 2.013 -0.000) 2.013 5.446 ( -0.000 1.165 -0.000) 1.165 5.479 ( 0.000 -1.447 0.000) 1.447 5.643 ( -0.000 1.399 -0.000) 1.399 5.667 ( 0.000 -0.832 0.000) 0.832 8.020 ( 0.000 -0.405 0.000) 0.405 8.037 ( -0.000 1.575 -0.000) 1.575 8.157 ( 0.000 -1.255 0.000) 1.255 8.399 ( 0.000 -1.130 0.000) 1.130 8.793 ( -0.000 2.501 -0.000) 2.501 9.183 ( -0.000 3.432 -0.000) 3.432 9.241 ( 0.000 -1.931 0.000) 1.931 9.555 ( -0.000 3.717 -0.000) 3.717 9.650 ( 0.000 -4.960 0.000) 4.960 9.981 ( 0.000 -0.385 0.000) 0.385 11.264 ( -0.000 3.472 -0.000) 3.472 15.161 ( -0.000 0.040 -0.000) 0.040 15.169 ( 0.000 -0.702 0.000) 0.702 28.908 ( -0.000 2.108 -0.000) 2.108 ======================= Grid point 158 (40/40) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.07e-04 4.07e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 0.000 0.000 0.000) 0.000 0.937 ( -0.000 0.000 0.000) 0.000 1.166 ( 0.000 -0.000 0.000) 0.000 1.166 ( -0.000 0.000 0.000) 0.000 1.315 ( -0.000 0.000 0.000) 0.000 1.360 ( 0.000 -0.000 0.000) 0.000 1.360 ( -0.000 0.000 0.000) 0.000 1.689 ( 0.000 -0.000 0.000) 0.000 1.689 ( -0.000 0.000 0.000) 0.000 2.164 ( 0.000 -0.000 0.000) 0.000 2.166 ( 0.000 -0.000 0.000) 0.000 2.166 ( 0.000 -0.000 0.000) 0.000 2.241 ( 0.000 -0.000 0.000) 0.000 2.317 ( 0.000 -0.000 0.000) 0.000 2.664 ( -0.000 0.000 0.000) 0.000 2.664 ( -0.000 0.000 0.000) 0.000 2.835 ( -0.000 0.000 0.000) 0.000 2.955 ( -0.000 0.000 0.000) 0.000 2.955 ( -0.000 0.000 0.000) 0.000 3.086 ( 0.000 -0.000 0.000) 0.000 3.451 ( 0.000 -0.000 0.000) 0.000 3.451 ( 0.000 -0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.447 ( -0.000 0.000 0.000) 0.000 4.567 ( 0.000 -0.000 0.000) 0.000 4.567 ( 0.000 -0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 -0.000 0.000) 0.000 5.036 ( 0.000 -0.000 0.000) 0.000 5.145 ( 0.000 -0.000 0.000) 0.000 5.445 ( 0.000 -0.000 0.000) 0.000 5.458 ( 0.000 -0.000 0.000) 0.000 5.458 ( 0.000 -0.000 0.000) 0.000 5.658 ( 0.000 0.000 0.000) 0.000 5.658 ( 0.000 -0.000 0.000) 0.000 8.017 ( 0.000 -0.000 0.000) 0.000 8.055 ( 0.000 0.000 0.000) 0.000 8.144 ( 0.000 -0.000 0.000) 0.000 8.388 ( -0.000 0.000 0.000) 0.000 8.821 ( 0.000 -0.000 0.000) 0.000 9.219 ( 0.000 -0.000 0.000) 0.000 9.219 ( 0.000 -0.000 0.000) 0.000 9.594 ( -0.000 0.000 0.000) 0.000 9.594 ( 0.000 -0.000 0.000) 0.000 9.976 ( 0.000 -0.000 0.000) 0.000 11.301 ( 0.000 -0.000 0.000) 0.000 15.162 ( 0.000 -0.000 0.000) 0.000 15.162 ( 0.000 -0.000 0.000) 0.000 28.931 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/14994 10.0 31.104 31.104 26.126 0.000 -0.000 -0.000 3/14994 20.0 6.838 6.838 5.309 0.000 -0.000 -0.000 3/14994 30.0 3.416 3.416 2.486 0.000 -0.000 -0.000 3/14994 40.0 2.226 2.226 1.581 0.000 -0.000 -0.000 3/14994 50.0 1.644 1.644 1.157 0.000 -0.000 -0.000 3/14994 60.0 1.307 1.307 0.922 0.000 -0.000 -0.000 3/14994 70.0 1.099 1.099 0.898 0.000 -0.000 -0.000 3/14994 80.0 1.038 1.038 1.933 0.000 -0.000 -0.000 3/14994 90.0 1.380 1.380 7.649 0.000 -0.000 -0.000 3/14994 100.0 2.831 2.831 27.683 0.000 -0.000 -0.000 3/14994 110.0 6.747 6.747 80.684 0.000 -0.000 -0.000 3/14994 120.0 15.160 15.160 195.194 0.000 -0.000 -0.000 3/14994 130.0 30.621 30.621 407.706 0.000 -0.000 -0.000 3/14994 140.0 55.893 55.893 758.596 0.000 -0.000 -0.000 3/14994 150.0 93.621 93.621 1287.319 0.000 -0.000 -0.000 3/14994 160.0 146.041 146.041 2028.125 0.000 -0.000 -0.000 3/14994 170.0 214.791 214.791 3007.033 0.000 -0.000 -0.000 3/14994 180.0 300.824 300.824 4240.292 0.000 -0.000 -0.000 3/14994 190.0 404.406 404.406 5734.157 0.000 -0.000 -0.000 3/14994 200.0 525.188 525.188 7485.656 0.000 -0.000 -0.000 3/14994 210.0 662.308 662.308 9483.972 0.000 -0.000 -0.000 3/14994 220.0 814.508 814.508 11712.114 0.000 -0.000 -0.000 3/14994 230.0 980.256 980.256 14148.635 0.000 -0.000 -0.000 3/14994 240.0 1157.852 1157.852 16769.226 0.000 -0.000 -0.000 3/14994 250.0 1345.523 1345.523 19548.104 0.000 -0.000 -0.000 3/14994 260.0 1541.491 1541.491 22459.142 0.000 -0.000 -0.000 3/14994 270.0 1744.036 1744.036 25476.757 0.000 -0.000 -0.000 3/14994 280.0 1951.529 1951.529 28576.554 0.000 -0.000 -0.000 3/14994 290.0 2162.465 2162.465 31735.769 0.000 -0.000 -0.000 3/14994 300.0 2375.475 2375.475 34933.550 0.000 -0.000 -0.000 3/14994 310.0 2589.335 2589.335 38151.095 0.000 -0.000 -0.000 3/14994 320.0 2802.962 2802.962 41371.696 0.000 -0.000 -0.000 3/14994 330.0 3015.417 3015.417 44580.700 0.000 -0.000 -0.000 3/14994 340.0 3225.891 3225.891 47765.422 0.000 -0.000 -0.000 3/14994 350.0 3433.700 3433.700 50915.023 0.000 -0.000 -0.000 3/14994 360.0 3638.271 3638.271 54020.365 0.000 -0.000 -0.000 3/14994 370.0 3839.134 3839.134 57073.860 0.000 -0.000 -0.000 3/14994 380.0 4035.909 4035.909 60069.309 0.000 -0.000 -0.000 3/14994 390.0 4228.299 4228.299 63001.756 0.000 -0.000 -0.000 3/14994 400.0 4416.076 4416.076 65867.335 0.000 -0.000 -0.000 3/14994 410.0 4599.071 4599.071 68663.138 0.000 -0.000 -0.000 3/14994 420.0 4777.173 4777.173 71387.090 0.000 -0.000 -0.000 3/14994 430.0 4950.314 4950.314 74037.831 0.000 -0.000 -0.000 3/14994 440.0 5118.462 5118.462 76614.615 0.000 -0.000 -0.000 3/14994 450.0 5281.623 5281.623 79117.217 0.000 -0.000 -0.000 3/14994 460.0 5439.826 5439.826 81545.852 0.000 -0.000 -0.000 3/14994 470.0 5593.125 5593.125 83901.100 0.000 -0.000 -0.000 3/14994 480.0 5741.591 5741.591 86183.848 0.000 -0.000 -0.000 3/14994 490.0 5885.311 5885.311 88395.229 0.000 -0.000 -0.000 3/14994 500.0 6024.384 6024.384 90536.578 0.000 -0.000 -0.000 3/14994 510.0 6158.917 6158.917 92609.388 0.000 -0.000 -0.000 3/14994 520.0 6289.026 6289.026 94615.277 0.000 -0.000 -0.000 3/14994 530.0 6414.830 6414.830 96555.956 0.000 -0.000 -0.000 3/14994 540.0 6536.454 6536.454 98433.202 0.000 -0.000 -0.000 3/14994 550.0 6654.022 6654.022 100248.839 0.000 -0.000 -0.000 3/14994 560.0 6767.663 6767.663 102004.716 0.000 -0.000 -0.000 3/14994 570.0 6877.503 6877.503 103702.694 0.000 -0.000 -0.000 3/14994 580.0 6983.669 6983.669 105344.632 0.000 -0.000 -0.000 3/14994 590.0 7086.284 7086.284 106932.376 0.000 -0.000 -0.000 3/14994 600.0 7185.473 7185.473 108467.750 0.000 -0.000 -0.000 3/14994 610.0 7281.355 7281.355 109952.550 0.000 -0.000 -0.000 3/14994 620.0 7374.049 7374.049 111388.537 0.000 -0.000 -0.000 3/14994 630.0 7463.669 7463.669 112777.433 0.000 -0.000 -0.000 3/14994 640.0 7550.329 7550.329 114120.919 0.000 -0.000 -0.000 3/14994 650.0 7634.136 7634.136 115420.627 0.000 -0.000 -0.000 3/14994 660.0 7715.196 7715.196 116678.147 0.000 -0.000 -0.000 3/14994 670.0 7793.611 7793.611 117895.018 0.000 -0.000 -0.000 3/14994 680.0 7869.479 7869.479 119072.728 0.000 -0.000 -0.000 3/14994 690.0 7942.897 7942.897 120212.720 0.000 -0.000 -0.000 3/14994 700.0 8013.955 8013.955 121316.385 0.000 -0.000 -0.000 3/14994 710.0 8082.742 8082.742 122385.066 0.000 -0.000 -0.000 3/14994 720.0 8149.343 8149.343 123420.057 0.000 -0.000 -0.000 3/14994 730.0 8213.841 8213.841 124422.606 0.000 -0.000 -0.000 3/14994 740.0 8276.314 8276.314 125393.914 0.000 -0.000 -0.000 3/14994 750.0 8336.837 8336.837 126335.135 0.000 -0.000 -0.000 3/14994 760.0 8395.485 8395.485 127247.381 0.000 -0.000 -0.000 3/14994 770.0 8452.326 8452.326 128131.720 0.000 -0.000 -0.000 3/14994 780.0 8507.428 8507.428 128989.179 0.000 -0.000 -0.000 3/14994 790.0 8560.856 8560.856 129820.743 0.000 -0.000 -0.000 3/14994 800.0 8612.670 8612.670 130627.361 0.000 -0.000 -0.000 3/14994 810.0 8662.932 8662.932 131409.942 0.000 -0.000 -0.000 3/14994 820.0 8711.696 8711.696 132169.359 0.000 -0.000 -0.000 3/14994 830.0 8759.019 8759.019 132906.450 0.000 -0.000 -0.000 3/14994 840.0 8804.953 8804.953 133622.022 0.000 -0.000 -0.000 3/14994 850.0 8849.548 8849.548 134316.846 0.000 -0.000 -0.000 3/14994 860.0 8892.852 8892.852 134991.664 0.000 -0.000 -0.000 3/14994 870.0 8934.911 8934.911 135647.189 0.000 -0.000 -0.000 3/14994 880.0 8975.770 8975.770 136284.102 0.000 -0.000 -0.000 3/14994 890.0 9015.472 9015.472 136903.061 0.000 -0.000 -0.000 3/14994 900.0 9054.057 9054.057 137504.695 0.000 -0.000 -0.000 3/14994 910.0 9091.565 9091.565 138089.607 0.000 -0.000 -0.000 3/14994 920.0 9128.033 9128.033 138658.379 0.000 -0.000 -0.000 3/14994 930.0 9163.497 9163.497 139211.568 0.000 -0.000 -0.000 3/14994 940.0 9197.993 9197.993 139749.708 0.000 -0.000 -0.000 3/14994 950.0 9231.553 9231.553 140273.313 0.000 -0.000 -0.000 3/14994 960.0 9264.209 9264.209 140782.876 0.000 -0.000 -0.000 3/14994 970.0 9295.992 9295.992 141278.872 0.000 -0.000 -0.000 3/14994 980.0 9326.931 9326.931 141761.756 0.000 -0.000 -0.000 3/14994 990.0 9357.056 9357.056 142231.965 0.000 -0.000 -0.000 3/14994 1000.0 9386.392 9386.392 142689.920 0.000 -0.000 -0.000 3/14994 Thermal conductivity related properties were written into "kappa-m1742.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:57:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|