----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:48:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.234132010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.234132010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.214240650000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.75596757614763 18.998 2 F 0.50000000000000 0.50000000000000 0.75596757614763 18.998 3 F 0.50000000000000 0.50000000000000 0.24403242385237 18.998 4 F 0.00000000000000 0.00000000000000 0.24403242385237 18.998 *5 F 0.37656116310870 0.62343883689130 0.50000000000000 18.998 6 F 0.87656116310870 0.87656116310870 0.50000000000000 18.998 7 F 0.12343883689130 0.12343883689130 0.50000000000000 18.998 8 F 0.62343883689130 0.37656116310870 0.50000000000000 18.998 9 F 0.12343883689130 0.87656116310870 0.50000000000000 18.998 10 F 0.62343883689130 0.62343883689130 0.50000000000000 18.998 11 F 0.37656116310870 0.37656116310870 0.50000000000000 18.998 12 F 0.87656116310870 0.12343883689130 0.50000000000000 18.998 *13 F 0.67369260930797 0.00000000000000 0.58816578043060 18.998 14 F 0.32630739069203 0.00000000000000 0.58816578043060 18.998 15 F 0.50000000000000 0.82630739069203 0.58816578043060 18.998 16 F 0.00000000000000 0.67369260930797 0.41183421956940 18.998 17 F 0.50000000000000 0.17369260930797 0.58816578043060 18.998 *18 F 0.12874756029019 0.37125243970981 0.90985803866634 18.998 19 F 0.87125243970981 0.62874756029019 0.90985803866634 18.998 20 F 0.12874756029019 0.62874756029019 0.90985803866634 18.998 21 F 0.37125243970981 0.12874756029019 0.09014196133366 18.998 22 F 0.62874756029019 0.87125243970981 0.09014196133366 18.998 23 F 0.37125243970981 0.87125243970981 0.09014196133366 18.998 24 F 0.62874756029019 0.12874756029019 0.09014196133366 18.998 *25 F 0.87224770857022 0.19816537540614 0.16314933041737 18.998 26 F 0.30183462459386 0.37224770857022 0.16314933041737 18.998 27 F 0.69816537540614 0.62775229142978 0.16314933041737 18.998 28 F 0.12775229142978 0.80183462459386 0.16314933041737 18.998 29 F 0.37224770857022 0.30183462459386 0.83685066958263 18.998 30 F 0.62775229142978 0.69816537540614 0.83685066958263 18.998 31 F 0.19816537540614 0.87224770857022 0.83685066958263 18.998 32 F 0.80183462459386 0.12775229142978 0.83685066958263 18.998 33 F 0.62775229142978 0.30183462459386 0.83685066958263 18.998 34 F 0.19816537540614 0.12775229142978 0.83685066958263 18.998 35 F 0.80183462459386 0.87224770857022 0.83685066958263 18.998 36 F 0.37224770857022 0.69816537540614 0.83685066958263 18.998 37 F 0.12775229142978 0.19816537540614 0.16314933041737 18.998 38 F 0.87224770857022 0.80183462459386 0.16314933041737 18.998 39 F 0.30183462459386 0.62775229142978 0.16314933041737 18.998 40 F 0.69816537540614 0.37224770857022 0.16314933041737 18.998 *41 F 0.00000000000000 0.50000000000000 0.15956476935039 18.998 42 F 0.50000000000000 0.00000000000000 0.84043523064961 18.998 *43 F 0.00000000000000 0.50000000000000 0.66282200891392 18.998 44 F 0.50000000000000 0.00000000000000 0.33717799108608 18.998 45 F 0.00000000000000 0.32630739069203 0.41183421956940 18.998 46 F 0.17369260930797 0.50000000000000 0.41183421956940 18.998 47 F 0.82630739069203 0.50000000000000 0.41183421956940 18.998 48 F 0.87125243970981 0.37125243970981 0.90985803866634 18.998 *49 Al 0.83650341344857 0.00000000000000 0.67151001482688 26.982 50 Al 0.16349658655143 0.00000000000000 0.67151001482688 26.982 51 Al 0.50000000000000 0.66349658655143 0.67151001482688 26.982 52 Al 0.50000000000000 0.33650341344857 0.67151001482688 26.982 53 Al 0.00000000000000 0.83650341344857 0.32848998517312 26.982 54 Al 0.66349658655143 0.50000000000000 0.32848998517312 26.982 55 Al 0.33650341344857 0.50000000000000 0.32848998517312 26.982 56 Al 0.00000000000000 0.16349658655143 0.32848998517312 26.982 *57 Al 0.50000000000000 0.00000000000000 0.58705174625104 26.982 58 Al 0.00000000000000 0.50000000000000 0.41294825374896 26.982 *59 Al 0.50000000000000 0.00000000000000 0.08981945142739 26.982 60 Al 0.00000000000000 0.50000000000000 0.91018054857261 26.982 *61 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 62 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 63 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 64 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.234132010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.234132010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.214240650000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.75596757614763 18.998 > 1 2 F 0.50000000000000 0.50000000000000 0.75596757614763 18.998 > 2 3 F 0.50000000000000 0.50000000000000 0.24403242385237 18.998 > 3 4 F 0.00000000000000 0.00000000000000 0.24403242385237 18.998 > 4 *5 F 0.37656116310870 0.62343883689130 0.50000000000000 18.998 > 5 6 F 0.87656116310870 0.87656116310870 0.50000000000000 18.998 > 6 7 F 0.12343883689130 0.12343883689130 0.50000000000000 18.998 > 7 8 F 0.62343883689130 0.37656116310870 0.50000000000000 18.998 > 8 9 F 0.12343883689130 0.87656116310870 0.50000000000000 18.998 > 9 10 F 0.62343883689130 0.62343883689130 0.50000000000000 18.998 > 10 11 F 0.37656116310870 0.37656116310870 0.50000000000000 18.998 > 11 12 F 0.87656116310870 0.12343883689130 0.50000000000000 18.998 > 12 *13 F 0.67369260930797 0.00000000000000 0.58816578043060 18.998 > 13 14 F 0.32630739069203 0.00000000000000 0.58816578043060 18.998 > 14 15 F 0.50000000000000 0.82630739069203 0.58816578043060 18.998 > 15 16 F 0.00000000000000 0.67369260930797 0.41183421956940 18.998 > 16 17 F 0.50000000000000 0.17369260930797 0.58816578043060 18.998 > 17 *18 F 0.12874756029019 0.37125243970981 0.90985803866634 18.998 > 18 19 F 0.87125243970981 0.62874756029019 0.90985803866634 18.998 > 19 20 F 0.12874756029019 0.62874756029019 0.90985803866634 18.998 > 20 21 F 0.37125243970981 0.12874756029019 0.09014196133366 18.998 > 21 22 F 0.62874756029019 0.87125243970981 0.09014196133366 18.998 > 22 23 F 0.37125243970981 0.87125243970981 0.09014196133366 18.998 > 23 24 F 0.62874756029019 0.12874756029019 0.09014196133366 18.998 > 24 *25 F 0.87224770857022 0.19816537540614 0.16314933041737 18.998 > 25 26 F 0.30183462459386 0.37224770857022 0.16314933041737 18.998 > 26 27 F 0.69816537540614 0.62775229142978 0.16314933041737 18.998 > 27 28 F 0.12775229142978 0.80183462459386 0.16314933041737 18.998 > 28 29 F 0.37224770857022 0.30183462459386 0.83685066958263 18.998 > 29 30 F 0.62775229142978 0.69816537540614 0.83685066958263 18.998 > 30 31 F 0.19816537540614 0.87224770857022 0.83685066958263 18.998 > 31 32 F 0.80183462459386 0.12775229142978 0.83685066958263 18.998 > 32 33 F 0.62775229142978 0.30183462459386 0.83685066958263 18.998 > 33 34 F 0.19816537540614 0.12775229142978 0.83685066958263 18.998 > 34 35 F 0.80183462459386 0.87224770857022 0.83685066958263 18.998 > 35 36 F 0.37224770857022 0.69816537540614 0.83685066958263 18.998 > 36 37 F 0.12775229142978 0.19816537540614 0.16314933041737 18.998 > 37 38 F 0.87224770857022 0.80183462459386 0.16314933041737 18.998 > 38 39 F 0.30183462459386 0.62775229142978 0.16314933041737 18.998 > 39 40 F 0.69816537540614 0.37224770857022 0.16314933041737 18.998 > 40 *41 F 0.00000000000000 0.50000000000000 0.15956476935039 18.998 > 41 42 F 0.50000000000000 0.00000000000000 0.84043523064961 18.998 > 42 *43 F 0.00000000000000 0.50000000000000 0.66282200891392 18.998 > 43 44 F 0.50000000000000 0.00000000000000 0.33717799108608 18.998 > 44 45 F 0.00000000000000 0.32630739069203 0.41183421956940 18.998 > 45 46 F 0.17369260930797 0.50000000000000 0.41183421956940 18.998 > 46 47 F 0.82630739069203 0.50000000000000 0.41183421956940 18.998 > 47 48 F 0.87125243970981 0.37125243970981 0.90985803866634 18.998 > 48 *49 Al 0.83650341344857 0.00000000000000 0.67151001482688 26.982 > 49 50 Al 0.16349658655143 0.00000000000000 0.67151001482688 26.982 > 50 51 Al 0.50000000000000 0.66349658655143 0.67151001482688 26.982 > 51 52 Al 0.50000000000000 0.33650341344857 0.67151001482688 26.982 > 52 53 Al 0.00000000000000 0.83650341344857 0.32848998517312 26.982 > 53 54 Al 0.66349658655143 0.50000000000000 0.32848998517312 26.982 > 54 55 Al 0.33650341344857 0.50000000000000 0.32848998517312 26.982 > 55 56 Al 0.00000000000000 0.16349658655143 0.32848998517312 26.982 > 56 *57 Al 0.50000000000000 0.00000000000000 0.58705174625104 26.982 > 57 58 Al 0.00000000000000 0.50000000000000 0.41294825374896 26.982 > 58 *59 Al 0.50000000000000 0.00000000000000 0.08981945142739 26.982 > 59 60 Al 0.00000000000000 0.50000000000000 0.91018054857261 26.982 > 60 *61 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 61 62 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 62 63 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 63 64 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.234132010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.234132010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.428481300000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.37798378807381 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.87798378807381 18.998 > 1 3 F 0.50000000000000 0.50000000000000 0.37798378807381 18.998 > 2 4 F 0.50000000000000 0.50000000000000 0.87798378807381 18.998 > 2 5 F 0.50000000000000 0.50000000000000 0.12201621192619 18.998 > 3 6 F 0.50000000000000 0.50000000000000 0.62201621192619 18.998 > 3 7 F 0.00000000000000 0.00000000000000 0.12201621192619 18.998 > 4 8 F 0.00000000000000 0.00000000000000 0.62201621192619 18.998 > 4 *9 F 0.37656116310870 0.62343883689130 0.25000000000000 18.998 > 5 10 F 0.37656116310870 0.62343883689130 0.75000000000000 18.998 > 5 11 F 0.87656116310870 0.87656116310870 0.25000000000000 18.998 > 6 12 F 0.87656116310870 0.87656116310870 0.75000000000000 18.998 > 6 13 F 0.12343883689130 0.12343883689130 0.25000000000000 18.998 > 7 14 F 0.12343883689130 0.12343883689130 0.75000000000000 18.998 > 7 15 F 0.62343883689130 0.37656116310870 0.25000000000000 18.998 > 8 16 F 0.62343883689130 0.37656116310870 0.75000000000000 18.998 > 8 17 F 0.12343883689130 0.87656116310870 0.25000000000000 18.998 > 9 18 F 0.12343883689130 0.87656116310870 0.75000000000000 18.998 > 9 19 F 0.62343883689130 0.62343883689130 0.25000000000000 18.998 > 10 20 F 0.62343883689130 0.62343883689130 0.75000000000000 18.998 > 10 21 F 0.37656116310870 0.37656116310870 0.25000000000000 18.998 > 11 22 F 0.37656116310870 0.37656116310870 0.75000000000000 18.998 > 11 23 F 0.87656116310870 0.12343883689130 0.25000000000000 18.998 > 12 24 F 0.87656116310870 0.12343883689130 0.75000000000000 18.998 > 12 *25 F 0.67369260930797 0.00000000000000 0.29408289021530 18.998 > 13 26 F 0.67369260930797 0.00000000000000 0.79408289021530 18.998 > 13 27 F 0.32630739069203 0.00000000000000 0.29408289021530 18.998 > 14 28 F 0.32630739069203 0.00000000000000 0.79408289021530 18.998 > 14 29 F 0.50000000000000 0.82630739069203 0.29408289021530 18.998 > 15 30 F 0.50000000000000 0.82630739069203 0.79408289021530 18.998 > 15 31 F 0.00000000000000 0.67369260930797 0.20591710978470 18.998 > 16 32 F 0.00000000000000 0.67369260930797 0.70591710978470 18.998 > 16 33 F 0.50000000000000 0.17369260930797 0.29408289021530 18.998 > 17 34 F 0.50000000000000 0.17369260930797 0.79408289021530 18.998 > 17 *35 F 0.12874756029019 0.37125243970981 0.45492901933317 18.998 > 18 36 F 0.12874756029019 0.37125243970981 0.95492901933317 18.998 > 18 37 F 0.87125243970981 0.62874756029019 0.45492901933317 18.998 > 19 38 F 0.87125243970981 0.62874756029019 0.95492901933317 18.998 > 19 39 F 0.12874756029019 0.62874756029019 0.45492901933317 18.998 > 20 40 F 0.12874756029019 0.62874756029019 0.95492901933317 18.998 > 20 41 F 0.37125243970981 0.12874756029019 0.04507098066683 18.998 > 21 42 F 0.37125243970981 0.12874756029019 0.54507098066683 18.998 > 21 43 F 0.62874756029019 0.87125243970981 0.04507098066683 18.998 > 22 44 F 0.62874756029019 0.87125243970981 0.54507098066683 18.998 > 22 45 F 0.37125243970981 0.87125243970981 0.04507098066683 18.998 > 23 46 F 0.37125243970981 0.87125243970981 0.54507098066683 18.998 > 23 47 F 0.62874756029019 0.12874756029019 0.04507098066683 18.998 > 24 48 F 0.62874756029019 0.12874756029019 0.54507098066683 18.998 > 24 *49 F 0.87224770857022 0.19816537540614 0.08157466520869 18.998 > 25 50 F 0.87224770857022 0.19816537540614 0.58157466520869 18.998 > 25 51 F 0.30183462459386 0.37224770857022 0.08157466520869 18.998 > 26 52 F 0.30183462459386 0.37224770857022 0.58157466520869 18.998 > 26 53 F 0.69816537540614 0.62775229142978 0.08157466520869 18.998 > 27 54 F 0.69816537540614 0.62775229142978 0.58157466520869 18.998 > 27 55 F 0.12775229142978 0.80183462459386 0.08157466520869 18.998 > 28 56 F 0.12775229142978 0.80183462459386 0.58157466520869 18.998 > 28 57 F 0.37224770857022 0.30183462459386 0.41842533479131 18.998 > 29 58 F 0.37224770857022 0.30183462459386 0.91842533479131 18.998 > 29 59 F 0.62775229142978 0.69816537540614 0.41842533479131 18.998 > 30 60 F 0.62775229142978 0.69816537540614 0.91842533479131 18.998 > 30 61 F 0.19816537540614 0.87224770857022 0.41842533479131 18.998 > 31 62 F 0.19816537540614 0.87224770857022 0.91842533479131 18.998 > 31 63 F 0.80183462459386 0.12775229142978 0.41842533479131 18.998 > 32 64 F 0.80183462459386 0.12775229142978 0.91842533479131 18.998 > 32 65 F 0.62775229142978 0.30183462459386 0.41842533479131 18.998 > 33 66 F 0.62775229142978 0.30183462459386 0.91842533479131 18.998 > 33 67 F 0.19816537540614 0.12775229142978 0.41842533479131 18.998 > 34 68 F 0.19816537540614 0.12775229142978 0.91842533479131 18.998 > 34 69 F 0.80183462459386 0.87224770857022 0.41842533479131 18.998 > 35 70 F 0.80183462459386 0.87224770857022 0.91842533479131 18.998 > 35 71 F 0.37224770857022 0.69816537540614 0.41842533479131 18.998 > 36 72 F 0.37224770857022 0.69816537540614 0.91842533479131 18.998 > 36 73 F 0.12775229142978 0.19816537540614 0.08157466520869 18.998 > 37 74 F 0.12775229142978 0.19816537540614 0.58157466520869 18.998 > 37 75 F 0.87224770857022 0.80183462459386 0.08157466520869 18.998 > 38 76 F 0.87224770857022 0.80183462459386 0.58157466520869 18.998 > 38 77 F 0.30183462459386 0.62775229142978 0.08157466520869 18.998 > 39 78 F 0.30183462459386 0.62775229142978 0.58157466520869 18.998 > 39 79 F 0.69816537540614 0.37224770857022 0.08157466520869 18.998 > 40 80 F 0.69816537540614 0.37224770857022 0.58157466520869 18.998 > 40 *81 F 0.00000000000000 0.50000000000000 0.07978238467519 18.998 > 41 82 F 0.00000000000000 0.50000000000000 0.57978238467519 18.998 > 41 83 F 0.50000000000000 0.00000000000000 0.42021761532481 18.998 > 42 84 F 0.50000000000000 0.00000000000000 0.92021761532481 18.998 > 42 *85 F 0.00000000000000 0.50000000000000 0.33141100445696 18.998 > 43 86 F 0.00000000000000 0.50000000000000 0.83141100445696 18.998 > 43 87 F 0.50000000000000 0.00000000000000 0.16858899554304 18.998 > 44 88 F 0.50000000000000 0.00000000000000 0.66858899554304 18.998 > 44 89 F 0.00000000000000 0.32630739069203 0.20591710978470 18.998 > 45 90 F 0.00000000000000 0.32630739069203 0.70591710978470 18.998 > 45 91 F 0.17369260930797 0.50000000000000 0.20591710978470 18.998 > 46 92 F 0.17369260930797 0.50000000000000 0.70591710978470 18.998 > 46 93 F 0.82630739069203 0.50000000000000 0.20591710978470 18.998 > 47 94 F 0.82630739069203 0.50000000000000 0.70591710978470 18.998 > 47 95 F 0.87125243970981 0.37125243970981 0.45492901933317 18.998 > 48 96 F 0.87125243970981 0.37125243970981 0.95492901933317 18.998 > 48 *97 Al 0.83650341344857 0.00000000000000 0.33575500741344 26.982 > 49 98 Al 0.83650341344857 0.00000000000000 0.83575500741344 26.982 > 49 99 Al 0.16349658655143 0.00000000000000 0.33575500741344 26.982 > 50 100 Al 0.16349658655143 0.00000000000000 0.83575500741344 26.982 > 50 101 Al 0.50000000000000 0.66349658655143 0.33575500741344 26.982 > 51 102 Al 0.50000000000000 0.66349658655143 0.83575500741344 26.982 > 51 103 Al 0.50000000000000 0.33650341344857 0.33575500741344 26.982 > 52 104 Al 0.50000000000000 0.33650341344857 0.83575500741344 26.982 > 52 105 Al 0.00000000000000 0.83650341344857 0.16424499258656 26.982 > 53 106 Al 0.00000000000000 0.83650341344857 0.66424499258656 26.982 > 53 107 Al 0.66349658655143 0.50000000000000 0.16424499258656 26.982 > 54 108 Al 0.66349658655143 0.50000000000000 0.66424499258656 26.982 > 54 109 Al 0.33650341344857 0.50000000000000 0.16424499258656 26.982 > 55 110 Al 0.33650341344857 0.50000000000000 0.66424499258656 26.982 > 55 111 Al 0.00000000000000 0.16349658655143 0.16424499258656 26.982 > 56 112 Al 0.00000000000000 0.16349658655143 0.66424499258656 26.982 > 56 *113 Al 0.50000000000000 0.00000000000000 0.29352587312552 26.982 > 57 114 Al 0.50000000000000 0.00000000000000 0.79352587312552 26.982 > 57 115 Al 0.00000000000000 0.50000000000000 0.20647412687448 26.982 > 58 116 Al 0.00000000000000 0.50000000000000 0.70647412687448 26.982 > 58 *117 Al 0.50000000000000 0.00000000000000 0.04490972571370 26.982 > 59 118 Al 0.50000000000000 0.00000000000000 0.54490972571370 26.982 > 59 119 Al 0.00000000000000 0.50000000000000 0.45509027428630 26.982 > 60 120 Al 0.00000000000000 0.50000000000000 0.95509027428630 26.982 > 60 *121 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 61 122 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 61 123 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 62 124 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 62 125 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 63 126 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 63 127 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 64 128 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.9139712 0.0000000 0.0000000 0.0000000 1.9139712 0.0000000 0.0000000 0.0000000 1.9055394 -------------------------- Born effective charges -------------------------- 1 F -1.4059255 -0.0000000 0.0000000 -0.0000000 -0.6461412 -0.0000000 0.0000000 0.0000000 -0.7687717 2 F -0.6461412 -0.0000000 0.0000000 -0.0000000 -1.4059255 -0.0000000 0.0000000 0.0000000 -0.7687717 3 F -1.4059255 -0.0000000 0.0000000 -0.0000000 -0.6461412 -0.0000000 0.0000000 0.0000000 -0.7687717 4 F -0.6461412 -0.0000000 0.0000000 -0.0000000 -1.4059255 -0.0000000 0.0000000 0.0000000 -0.7687717 5 F -0.8905160 -0.1240792 -0.2810047 -0.1240792 -0.8905160 -0.2810047 -0.2841730 -0.2841730 -1.0680152 6 F -0.8905160 0.1240792 0.2810047 0.1240792 -0.8905160 -0.2810047 0.2841730 -0.2841730 -1.0680152 7 F -0.8905160 0.1240792 -0.2810047 0.1240792 -0.8905160 0.2810047 -0.2841730 0.2841730 -1.0680152 8 F -0.8905160 -0.1240792 0.2810047 -0.1240792 -0.8905160 0.2810047 0.2841730 0.2841730 -1.0680152 9 F -0.8905160 -0.1240792 -0.2810047 -0.1240792 -0.8905160 -0.2810047 -0.2841730 -0.2841730 -1.0680152 10 F -0.8905160 0.1240792 0.2810047 0.1240792 -0.8905160 -0.2810047 0.2841730 -0.2841730 -1.0680152 11 F -0.8905160 0.1240792 -0.2810047 0.1240792 -0.8905160 0.2810047 -0.2841730 0.2841730 -1.0680152 12 F -0.8905160 -0.1240792 0.2810047 -0.1240792 -0.8905160 0.2810047 0.2841730 0.2841730 -1.0680152 13 F -1.5353222 -0.0000000 -0.1368453 -0.0000000 -0.6591438 -0.0000000 -0.1167190 0.0000000 -0.7154030 14 F -1.5353222 -0.0000000 0.1368453 -0.0000000 -0.6591438 -0.0000000 0.1167190 0.0000000 -0.7154030 15 F -0.6591438 -0.0000000 0.0000000 -0.0000000 -1.5353222 0.1368453 0.0000000 0.1167190 -0.7154030 16 F -0.6591438 -0.0000000 0.0000000 -0.0000000 -1.5353222 0.1368453 0.0000000 0.1167190 -0.7154030 17 F -0.6591438 -0.0000000 0.0000000 -0.0000000 -1.5353222 -0.1368453 0.0000000 -0.1167190 -0.7154030 18 F -1.1306202 0.4502131 -0.0967584 0.4502131 -1.1306202 0.0967584 -0.0988047 0.0988047 -0.7273616 19 F -1.1306202 0.4502131 0.0967584 0.4502131 -1.1306202 -0.0967584 0.0988047 -0.0988047 -0.7273616 20 F -1.1306202 -0.4502131 -0.0967584 -0.4502131 -1.1306202 -0.0967584 -0.0988047 -0.0988047 -0.7273616 21 F -1.1306202 0.4502131 -0.0967584 0.4502131 -1.1306202 0.0967584 -0.0988047 0.0988047 -0.7273616 22 F -1.1306202 0.4502131 0.0967584 0.4502131 -1.1306202 -0.0967584 0.0988047 -0.0988047 -0.7273616 23 F -1.1306202 -0.4502131 -0.0967584 -0.4502131 -1.1306202 -0.0967584 -0.0988047 -0.0988047 -0.7273616 24 F -1.1306202 -0.4502131 0.0967584 -0.4502131 -1.1306202 0.0967584 0.0988047 0.0988047 -0.7273616 25 F -1.1380964 0.1457374 -0.4477458 0.1637226 -0.7571272 0.1696664 -0.4565249 0.1505909 -1.0605979 26 F -0.7571272 -0.1637226 -0.1696664 -0.1457374 -1.1380964 -0.4477458 -0.1505909 -0.4565249 -1.0605979 27 F -0.7571272 -0.1637226 0.1696664 -0.1457374 -1.1380964 0.4477458 0.1505909 0.4565249 -1.0605979 28 F -1.1380964 0.1457374 0.4477458 0.1637226 -0.7571272 -0.1696664 0.4565249 -0.1505909 -1.0605979 29 F -1.1380964 -0.1457374 0.4477458 -0.1637226 -0.7571272 0.1696664 0.4565249 0.1505909 -1.0605979 30 F -1.1380964 -0.1457374 -0.4477458 -0.1637226 -0.7571272 -0.1696664 -0.4565249 -0.1505909 -1.0605979 31 F -0.7571272 0.1637226 -0.1696664 0.1457374 -1.1380964 0.4477458 -0.1505909 0.4565249 -1.0605979 32 F -0.7571272 0.1637226 0.1696664 0.1457374 -1.1380964 -0.4477458 0.1505909 -0.4565249 -1.0605979 33 F -1.1380964 0.1457374 -0.4477458 0.1637226 -0.7571272 0.1696664 -0.4565249 0.1505909 -1.0605979 34 F -0.7571272 -0.1637226 -0.1696664 -0.1457374 -1.1380964 -0.4477458 -0.1505909 -0.4565249 -1.0605979 35 F -0.7571272 -0.1637226 0.1696664 -0.1457374 -1.1380964 0.4477458 0.1505909 0.4565249 -1.0605979 36 F -1.1380964 0.1457374 0.4477458 0.1637226 -0.7571272 -0.1696664 0.4565249 -0.1505909 -1.0605979 37 F -1.1380964 -0.1457374 0.4477458 -0.1637226 -0.7571272 0.1696664 0.4565249 0.1505909 -1.0605979 38 F -1.1380964 -0.1457374 -0.4477458 -0.1637226 -0.7571272 -0.1696664 -0.4565249 -0.1505909 -1.0605979 39 F -0.7571272 0.1637226 -0.1696664 0.1457374 -1.1380964 0.4477458 -0.1505909 0.4565249 -1.0605979 40 F -0.7571272 0.1637226 0.1696664 0.1457374 -1.1380964 -0.4477458 0.1505909 -0.4565249 -1.0605979 41 F -0.7158562 -0.0000000 0.0000000 -0.0000000 -0.7158562 -0.0000000 0.0000000 0.0000000 -1.4981722 42 F -0.7158562 -0.0000000 0.0000000 -0.0000000 -0.7158562 -0.0000000 0.0000000 0.0000000 -1.4981722 43 F -0.6542714 -0.0000000 0.0000000 -0.0000000 -0.6542714 -0.0000000 0.0000000 0.0000000 -1.6978313 44 F -0.6542714 -0.0000000 0.0000000 -0.0000000 -0.6542714 -0.0000000 0.0000000 0.0000000 -1.6978313 45 F -0.6591438 -0.0000000 0.0000000 -0.0000000 -1.5353222 -0.1368453 0.0000000 -0.1167190 -0.7154030 46 F -1.5353222 -0.0000000 0.1368453 -0.0000000 -0.6591438 -0.0000000 0.1167190 0.0000000 -0.7154030 47 F -1.5353222 -0.0000000 -0.1368453 -0.0000000 -0.6591438 -0.0000000 -0.1167190 0.0000000 -0.7154030 48 F -1.1306202 -0.4502131 0.0967584 -0.4502131 -1.1306202 0.0967584 0.0988047 0.0988047 -0.7273616 49 Al 2.9871957 -0.0000000 -0.1782277 -0.0000000 2.7803344 -0.0000000 -0.2204054 0.0000000 2.8875704 50 Al 2.9871957 -0.0000000 0.1782277 -0.0000000 2.7803344 -0.0000000 0.2204054 0.0000000 2.8875704 51 Al 2.7803344 -0.0000000 0.0000000 -0.0000000 2.9871957 0.1782277 0.0000000 0.2204054 2.8875704 52 Al 2.7803344 -0.0000000 0.0000000 -0.0000000 2.9871957 -0.1782277 0.0000000 -0.2204054 2.8875704 53 Al 2.7803344 -0.0000000 0.0000000 -0.0000000 2.9871957 0.1782277 0.0000000 0.2204054 2.8875704 54 Al 2.9871957 -0.0000000 -0.1782277 -0.0000000 2.7803344 -0.0000000 -0.2204054 0.0000000 2.8875704 55 Al 2.9871957 -0.0000000 0.1782277 -0.0000000 2.7803344 -0.0000000 0.2204054 0.0000000 2.8875704 56 Al 2.7803344 -0.0000000 0.0000000 -0.0000000 2.9871957 -0.1782277 0.0000000 -0.2204054 2.8875704 57 Al 2.9233998 -0.0000000 0.0000000 -0.0000000 2.9233998 -0.0000000 0.0000000 0.0000000 3.0034979 58 Al 2.9233998 -0.0000000 0.0000000 -0.0000000 2.9233998 -0.0000000 0.0000000 0.0000000 3.0034979 59 Al 2.9715123 -0.0000000 0.0000000 -0.0000000 2.9715123 -0.0000000 0.0000000 0.0000000 2.9625627 60 Al 2.9715123 -0.0000000 0.0000000 -0.0000000 2.9715123 -0.0000000 0.0000000 0.0000000 2.9625627 61 Al 3.0232966 0.1054358 -0.0939862 0.1054358 3.0232966 -0.0939862 -0.1568296 -0.1568296 2.8725539 62 Al 3.0232966 -0.1054358 0.0939862 -0.1054358 3.0232966 -0.0939862 0.1568296 -0.1568296 2.8725539 63 Al 3.0232966 -0.1054358 -0.0939862 -0.1054358 3.0232966 0.0939862 -0.1568296 0.1568296 2.8725539 64 Al 3.0232966 0.1054358 0.0939862 0.1054358 3.0232966 0.0939862 0.1568296 0.1568296 2.8725539 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2548 Number of blocks in projector: 2560 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 992 Use submatrix version of eigh solver. (1) Block: 500 / 992 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 992 / 992 (1) 480 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 696 Use submatrix version of eigh solver. (1) Block: 500 / 696 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 696 / 696 (1) 181 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 458 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 402 Use standard eigh solver. Tree of FC basis block matrices: - (2548, 2503), data: False |-- (402, 391), data: True |-- (458, 453), data: True |-- (696, 681), data: False |-- (696, 15), data: (696, 30) @ (30, 15) |-- (196, 181), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (992, 978), data: False |-- (992, 12), data: (992, 26) @ (26, 12) |-- (492, 480), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 480 - Time: 1.118 Solver_block: 200 / 480 - Time: 0.904 Solver_block: 300 / 480 - Time: 0.901 Solver_block: 400 / 480 - Time: 0.876 Solver_block: 480 / 480 - Time: 0.843 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.960 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2548 Number of blocks in projector: 2560 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 992 Use submatrix version of eigh solver. (1) Block: 500 / 992 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 992 / 992 (1) 480 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 696 Use submatrix version of eigh solver. (1) Block: 500 / 696 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 696 / 696 (1) 181 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 458 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 402 Use standard eigh solver. Tree of FC basis block matrices: - (2548, 2503), data: False |-- (402, 391), data: True |-- (458, 453), data: True |-- (696, 681), data: False |-- (696, 15), data: (696, 30) @ (30, 15) |-- (196, 181), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (992, 978), data: False |-- (992, 12), data: (992, 26) @ (26, 12) |-- (492, 480), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:49:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:49:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.234132010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.234132010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.214240650000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.75596757614763 18.998 2 F 0.50000000000000 0.50000000000000 0.75596757614763 18.998 3 F 0.50000000000000 0.50000000000000 0.24403242385237 18.998 4 F 0.00000000000000 0.00000000000000 0.24403242385237 18.998 5 F 0.37656116310870 0.62343883689130 0.50000000000000 18.998 6 F 0.87656116310870 0.87656116310870 0.50000000000000 18.998 7 F 0.12343883689130 0.12343883689130 0.50000000000000 18.998 8 F 0.62343883689130 0.37656116310870 0.50000000000000 18.998 9 F 0.12343883689130 0.87656116310870 0.50000000000000 18.998 10 F 0.62343883689130 0.62343883689130 0.50000000000000 18.998 11 F 0.37656116310870 0.37656116310870 0.50000000000000 18.998 12 F 0.87656116310870 0.12343883689130 0.50000000000000 18.998 13 F 0.67369260930797 0.00000000000000 0.58816578043060 18.998 14 F 0.32630739069203 0.00000000000000 0.58816578043060 18.998 15 F 0.50000000000000 0.82630739069203 0.58816578043060 18.998 16 F 0.00000000000000 0.67369260930797 0.41183421956940 18.998 17 F 0.50000000000000 0.17369260930797 0.58816578043060 18.998 18 F 0.12874756029019 0.37125243970981 0.90985803866634 18.998 19 F 0.87125243970981 0.62874756029019 0.90985803866634 18.998 20 F 0.12874756029019 0.62874756029019 0.90985803866634 18.998 21 F 0.37125243970981 0.12874756029019 0.09014196133366 18.998 22 F 0.62874756029019 0.87125243970981 0.09014196133366 18.998 23 F 0.37125243970981 0.87125243970981 0.09014196133366 18.998 24 F 0.62874756029019 0.12874756029019 0.09014196133366 18.998 25 F 0.87224770857022 0.19816537540614 0.16314933041737 18.998 26 F 0.30183462459386 0.37224770857022 0.16314933041737 18.998 27 F 0.69816537540614 0.62775229142978 0.16314933041737 18.998 28 F 0.12775229142978 0.80183462459386 0.16314933041737 18.998 29 F 0.37224770857022 0.30183462459386 0.83685066958263 18.998 30 F 0.62775229142978 0.69816537540614 0.83685066958263 18.998 31 F 0.19816537540614 0.87224770857022 0.83685066958263 18.998 32 F 0.80183462459386 0.12775229142978 0.83685066958263 18.998 33 F 0.62775229142978 0.30183462459386 0.83685066958263 18.998 34 F 0.19816537540614 0.12775229142978 0.83685066958263 18.998 35 F 0.80183462459386 0.87224770857022 0.83685066958263 18.998 36 F 0.37224770857022 0.69816537540614 0.83685066958263 18.998 37 F 0.12775229142978 0.19816537540614 0.16314933041737 18.998 38 F 0.87224770857022 0.80183462459386 0.16314933041737 18.998 39 F 0.30183462459386 0.62775229142978 0.16314933041737 18.998 40 F 0.69816537540614 0.37224770857022 0.16314933041737 18.998 41 F 0.00000000000000 0.50000000000000 0.15956476935039 18.998 42 F 0.50000000000000 0.00000000000000 0.84043523064961 18.998 43 F 0.00000000000000 0.50000000000000 0.66282200891392 18.998 44 F 0.50000000000000 0.00000000000000 0.33717799108608 18.998 45 F 0.00000000000000 0.32630739069203 0.41183421956940 18.998 46 F 0.17369260930797 0.50000000000000 0.41183421956940 18.998 47 F 0.82630739069203 0.50000000000000 0.41183421956940 18.998 48 F 0.87125243970981 0.37125243970981 0.90985803866634 18.998 49 Al 0.83650341344857 0.00000000000000 0.67151001482688 26.982 50 Al 0.16349658655143 0.00000000000000 0.67151001482688 26.982 51 Al 0.50000000000000 0.66349658655143 0.67151001482688 26.982 52 Al 0.50000000000000 0.33650341344857 0.67151001482688 26.982 53 Al 0.00000000000000 0.83650341344857 0.32848998517312 26.982 54 Al 0.66349658655143 0.50000000000000 0.32848998517312 26.982 55 Al 0.33650341344857 0.50000000000000 0.32848998517312 26.982 56 Al 0.00000000000000 0.16349658655143 0.32848998517312 26.982 57 Al 0.50000000000000 0.00000000000000 0.58705174625104 26.982 58 Al 0.00000000000000 0.50000000000000 0.41294825374896 26.982 59 Al 0.50000000000000 0.00000000000000 0.08981945142739 26.982 60 Al 0.00000000000000 0.50000000000000 0.91018054857261 26.982 61 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 62 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 63 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 64 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.234132010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.234132010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.428481300000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.37798378807381 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.87798378807381 18.998 > 1 3 F 0.50000000000000 0.50000000000000 0.37798378807381 18.998 > 3 4 F 0.50000000000000 0.50000000000000 0.87798378807381 18.998 > 3 5 F 0.50000000000000 0.50000000000000 0.12201621192619 18.998 > 5 6 F 0.50000000000000 0.50000000000000 0.62201621192619 18.998 > 5 7 F 0.00000000000000 0.00000000000000 0.12201621192619 18.998 > 7 8 F 0.00000000000000 0.00000000000000 0.62201621192619 18.998 > 7 9 F 0.37656116310870 0.62343883689130 0.25000000000000 18.998 > 9 10 F 0.37656116310870 0.62343883689130 0.75000000000000 18.998 > 9 11 F 0.87656116310870 0.87656116310870 0.25000000000000 18.998 > 11 12 F 0.87656116310870 0.87656116310870 0.75000000000000 18.998 > 11 13 F 0.12343883689130 0.12343883689130 0.25000000000000 18.998 > 13 14 F 0.12343883689130 0.12343883689130 0.75000000000000 18.998 > 13 15 F 0.62343883689130 0.37656116310870 0.25000000000000 18.998 > 15 16 F 0.62343883689130 0.37656116310870 0.75000000000000 18.998 > 15 17 F 0.12343883689130 0.87656116310870 0.25000000000000 18.998 > 17 18 F 0.12343883689130 0.87656116310870 0.75000000000000 18.998 > 17 19 F 0.62343883689130 0.62343883689130 0.25000000000000 18.998 > 19 20 F 0.62343883689130 0.62343883689130 0.75000000000000 18.998 > 19 21 F 0.37656116310870 0.37656116310870 0.25000000000000 18.998 > 21 22 F 0.37656116310870 0.37656116310870 0.75000000000000 18.998 > 21 23 F 0.87656116310870 0.12343883689130 0.25000000000000 18.998 > 23 24 F 0.87656116310870 0.12343883689130 0.75000000000000 18.998 > 23 25 F 0.67369260930797 0.00000000000000 0.29408289021530 18.998 > 25 26 F 0.67369260930797 0.00000000000000 0.79408289021530 18.998 > 25 27 F 0.32630739069203 0.00000000000000 0.29408289021530 18.998 > 27 28 F 0.32630739069203 0.00000000000000 0.79408289021530 18.998 > 27 29 F 0.50000000000000 0.82630739069203 0.29408289021530 18.998 > 29 30 F 0.50000000000000 0.82630739069203 0.79408289021530 18.998 > 29 31 F 0.00000000000000 0.67369260930797 0.20591710978470 18.998 > 31 32 F 0.00000000000000 0.67369260930797 0.70591710978470 18.998 > 31 33 F 0.50000000000000 0.17369260930797 0.29408289021530 18.998 > 33 34 F 0.50000000000000 0.17369260930797 0.79408289021530 18.998 > 33 35 F 0.12874756029019 0.37125243970981 0.45492901933317 18.998 > 35 36 F 0.12874756029019 0.37125243970981 0.95492901933317 18.998 > 35 37 F 0.87125243970981 0.62874756029019 0.45492901933317 18.998 > 37 38 F 0.87125243970981 0.62874756029019 0.95492901933317 18.998 > 37 39 F 0.12874756029019 0.62874756029019 0.45492901933317 18.998 > 39 40 F 0.12874756029019 0.62874756029019 0.95492901933317 18.998 > 39 41 F 0.37125243970981 0.12874756029019 0.04507098066683 18.998 > 41 42 F 0.37125243970981 0.12874756029019 0.54507098066683 18.998 > 41 43 F 0.62874756029019 0.87125243970981 0.04507098066683 18.998 > 43 44 F 0.62874756029019 0.87125243970981 0.54507098066683 18.998 > 43 45 F 0.37125243970981 0.87125243970981 0.04507098066683 18.998 > 45 46 F 0.37125243970981 0.87125243970981 0.54507098066683 18.998 > 45 47 F 0.62874756029019 0.12874756029019 0.04507098066683 18.998 > 47 48 F 0.62874756029019 0.12874756029019 0.54507098066683 18.998 > 47 49 F 0.87224770857022 0.19816537540614 0.08157466520869 18.998 > 49 50 F 0.87224770857022 0.19816537540614 0.58157466520869 18.998 > 49 51 F 0.30183462459386 0.37224770857022 0.08157466520869 18.998 > 51 52 F 0.30183462459386 0.37224770857022 0.58157466520869 18.998 > 51 53 F 0.69816537540614 0.62775229142978 0.08157466520869 18.998 > 53 54 F 0.69816537540614 0.62775229142978 0.58157466520869 18.998 > 53 55 F 0.12775229142978 0.80183462459386 0.08157466520869 18.998 > 55 56 F 0.12775229142978 0.80183462459386 0.58157466520869 18.998 > 55 57 F 0.37224770857022 0.30183462459386 0.41842533479131 18.998 > 57 58 F 0.37224770857022 0.30183462459386 0.91842533479131 18.998 > 57 59 F 0.62775229142978 0.69816537540614 0.41842533479131 18.998 > 59 60 F 0.62775229142978 0.69816537540614 0.91842533479131 18.998 > 59 61 F 0.19816537540614 0.87224770857022 0.41842533479131 18.998 > 61 62 F 0.19816537540614 0.87224770857022 0.91842533479131 18.998 > 61 63 F 0.80183462459386 0.12775229142978 0.41842533479131 18.998 > 63 64 F 0.80183462459386 0.12775229142978 0.91842533479131 18.998 > 63 65 F 0.62775229142978 0.30183462459386 0.41842533479131 18.998 > 65 66 F 0.62775229142978 0.30183462459386 0.91842533479131 18.998 > 65 67 F 0.19816537540614 0.12775229142978 0.41842533479131 18.998 > 67 68 F 0.19816537540614 0.12775229142978 0.91842533479131 18.998 > 67 69 F 0.80183462459386 0.87224770857022 0.41842533479131 18.998 > 69 70 F 0.80183462459386 0.87224770857022 0.91842533479131 18.998 > 69 71 F 0.37224770857022 0.69816537540614 0.41842533479131 18.998 > 71 72 F 0.37224770857022 0.69816537540614 0.91842533479131 18.998 > 71 73 F 0.12775229142978 0.19816537540614 0.08157466520869 18.998 > 73 74 F 0.12775229142978 0.19816537540614 0.58157466520869 18.998 > 73 75 F 0.87224770857022 0.80183462459386 0.08157466520869 18.998 > 75 76 F 0.87224770857022 0.80183462459386 0.58157466520869 18.998 > 75 77 F 0.30183462459386 0.62775229142978 0.08157466520869 18.998 > 77 78 F 0.30183462459386 0.62775229142978 0.58157466520869 18.998 > 77 79 F 0.69816537540614 0.37224770857022 0.08157466520869 18.998 > 79 80 F 0.69816537540614 0.37224770857022 0.58157466520869 18.998 > 79 81 F 0.00000000000000 0.50000000000000 0.07978238467519 18.998 > 81 82 F 0.00000000000000 0.50000000000000 0.57978238467519 18.998 > 81 83 F 0.50000000000000 0.00000000000000 0.42021761532481 18.998 > 83 84 F 0.50000000000000 0.00000000000000 0.92021761532481 18.998 > 83 85 F 0.00000000000000 0.50000000000000 0.33141100445696 18.998 > 85 86 F 0.00000000000000 0.50000000000000 0.83141100445696 18.998 > 85 87 F 0.50000000000000 0.00000000000000 0.16858899554304 18.998 > 87 88 F 0.50000000000000 0.00000000000000 0.66858899554304 18.998 > 87 89 F 0.00000000000000 0.32630739069203 0.20591710978470 18.998 > 89 90 F 0.00000000000000 0.32630739069203 0.70591710978470 18.998 > 89 91 F 0.17369260930797 0.50000000000000 0.20591710978470 18.998 > 91 92 F 0.17369260930797 0.50000000000000 0.70591710978470 18.998 > 91 93 F 0.82630739069203 0.50000000000000 0.20591710978470 18.998 > 93 94 F 0.82630739069203 0.50000000000000 0.70591710978470 18.998 > 93 95 F 0.87125243970981 0.37125243970981 0.45492901933317 18.998 > 95 96 F 0.87125243970981 0.37125243970981 0.95492901933317 18.998 > 95 97 Al 0.83650341344857 0.00000000000000 0.33575500741344 26.982 > 97 98 Al 0.83650341344857 0.00000000000000 0.83575500741344 26.982 > 97 99 Al 0.16349658655143 0.00000000000000 0.33575500741344 26.982 > 99 100 Al 0.16349658655143 0.00000000000000 0.83575500741344 26.982 > 99 101 Al 0.50000000000000 0.66349658655143 0.33575500741344 26.982 > 101 102 Al 0.50000000000000 0.66349658655143 0.83575500741344 26.982 > 101 103 Al 0.50000000000000 0.33650341344857 0.33575500741344 26.982 > 103 104 Al 0.50000000000000 0.33650341344857 0.83575500741344 26.982 > 103 105 Al 0.00000000000000 0.83650341344857 0.16424499258656 26.982 > 105 106 Al 0.00000000000000 0.83650341344857 0.66424499258656 26.982 > 105 107 Al 0.66349658655143 0.50000000000000 0.16424499258656 26.982 > 107 108 Al 0.66349658655143 0.50000000000000 0.66424499258656 26.982 > 107 109 Al 0.33650341344857 0.50000000000000 0.16424499258656 26.982 > 109 110 Al 0.33650341344857 0.50000000000000 0.66424499258656 26.982 > 109 111 Al 0.00000000000000 0.16349658655143 0.16424499258656 26.982 > 111 112 Al 0.00000000000000 0.16349658655143 0.66424499258656 26.982 > 111 113 Al 0.50000000000000 0.00000000000000 0.29352587312552 26.982 > 113 114 Al 0.50000000000000 0.00000000000000 0.79352587312552 26.982 > 113 115 Al 0.00000000000000 0.50000000000000 0.20647412687448 26.982 > 115 116 Al 0.00000000000000 0.50000000000000 0.70647412687448 26.982 > 115 117 Al 0.50000000000000 0.00000000000000 0.04490972571370 26.982 > 117 118 Al 0.50000000000000 0.00000000000000 0.54490972571370 26.982 > 117 119 Al 0.00000000000000 0.50000000000000 0.45509027428630 26.982 > 119 120 Al 0.00000000000000 0.50000000000000 0.95509027428630 26.982 > 119 121 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 121 122 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 121 123 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 123 124 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 123 125 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 125 126 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 125 127 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 127 128 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.9139712 0.0000000 0.0000000 0.0000000 1.9139712 0.0000000 0.0000000 0.0000000 1.9055394 -------------------------- Born effective charges -------------------------- 1 F -1.4059255 -0.0000000 0.0000000 -0.0000000 -0.6461412 -0.0000000 0.0000000 0.0000000 -0.7687717 2 F -0.6461412 -0.0000000 0.0000000 -0.0000000 -1.4059255 -0.0000000 0.0000000 0.0000000 -0.7687717 3 F -1.4059255 -0.0000000 0.0000000 -0.0000000 -0.6461412 -0.0000000 0.0000000 0.0000000 -0.7687717 4 F -0.6461412 -0.0000000 0.0000000 -0.0000000 -1.4059255 -0.0000000 0.0000000 0.0000000 -0.7687717 5 F -0.8905160 -0.1240792 -0.2810047 -0.1240792 -0.8905160 -0.2810047 -0.2841730 -0.2841730 -1.0680152 6 F -0.8905160 0.1240792 0.2810047 0.1240792 -0.8905160 -0.2810047 0.2841730 -0.2841730 -1.0680152 7 F -0.8905160 0.1240792 -0.2810047 0.1240792 -0.8905160 0.2810047 -0.2841730 0.2841730 -1.0680152 8 F -0.8905160 -0.1240792 0.2810047 -0.1240792 -0.8905160 0.2810047 0.2841730 0.2841730 -1.0680152 9 F -0.8905160 -0.1240792 -0.2810047 -0.1240792 -0.8905160 -0.2810047 -0.2841730 -0.2841730 -1.0680152 10 F -0.8905160 0.1240792 0.2810047 0.1240792 -0.8905160 -0.2810047 0.2841730 -0.2841730 -1.0680152 11 F -0.8905160 0.1240792 -0.2810047 0.1240792 -0.8905160 0.2810047 -0.2841730 0.2841730 -1.0680152 12 F -0.8905160 -0.1240792 0.2810047 -0.1240792 -0.8905160 0.2810047 0.2841730 0.2841730 -1.0680152 13 F -1.5353222 -0.0000000 -0.1368453 -0.0000000 -0.6591438 -0.0000000 -0.1167190 0.0000000 -0.7154030 14 F -1.5353222 -0.0000000 0.1368453 -0.0000000 -0.6591438 -0.0000000 0.1167190 0.0000000 -0.7154030 15 F -0.6591438 -0.0000000 0.0000000 -0.0000000 -1.5353222 0.1368453 0.0000000 0.1167190 -0.7154030 16 F -0.6591438 -0.0000000 0.0000000 -0.0000000 -1.5353222 0.1368453 0.0000000 0.1167190 -0.7154030 17 F -0.6591438 -0.0000000 0.0000000 -0.0000000 -1.5353222 -0.1368453 0.0000000 -0.1167190 -0.7154030 18 F -1.1306202 0.4502131 -0.0967584 0.4502131 -1.1306202 0.0967584 -0.0988047 0.0988047 -0.7273616 19 F -1.1306202 0.4502131 0.0967584 0.4502131 -1.1306202 -0.0967584 0.0988047 -0.0988047 -0.7273616 20 F -1.1306202 -0.4502131 -0.0967584 -0.4502131 -1.1306202 -0.0967584 -0.0988047 -0.0988047 -0.7273616 21 F -1.1306202 0.4502131 -0.0967584 0.4502131 -1.1306202 0.0967584 -0.0988047 0.0988047 -0.7273616 22 F -1.1306202 0.4502131 0.0967584 0.4502131 -1.1306202 -0.0967584 0.0988047 -0.0988047 -0.7273616 23 F -1.1306202 -0.4502131 -0.0967584 -0.4502131 -1.1306202 -0.0967584 -0.0988047 -0.0988047 -0.7273616 24 F -1.1306202 -0.4502131 0.0967584 -0.4502131 -1.1306202 0.0967584 0.0988047 0.0988047 -0.7273616 25 F -1.1380964 0.1457374 -0.4477458 0.1637226 -0.7571272 0.1696664 -0.4565249 0.1505909 -1.0605979 26 F -0.7571272 -0.1637226 -0.1696664 -0.1457374 -1.1380964 -0.4477458 -0.1505909 -0.4565249 -1.0605979 27 F -0.7571272 -0.1637226 0.1696664 -0.1457374 -1.1380964 0.4477458 0.1505909 0.4565249 -1.0605979 28 F -1.1380964 0.1457374 0.4477458 0.1637226 -0.7571272 -0.1696664 0.4565249 -0.1505909 -1.0605979 29 F -1.1380964 -0.1457374 0.4477458 -0.1637226 -0.7571272 0.1696664 0.4565249 0.1505909 -1.0605979 30 F -1.1380964 -0.1457374 -0.4477458 -0.1637226 -0.7571272 -0.1696664 -0.4565249 -0.1505909 -1.0605979 31 F -0.7571272 0.1637226 -0.1696664 0.1457374 -1.1380964 0.4477458 -0.1505909 0.4565249 -1.0605979 32 F -0.7571272 0.1637226 0.1696664 0.1457374 -1.1380964 -0.4477458 0.1505909 -0.4565249 -1.0605979 33 F -1.1380964 0.1457374 -0.4477458 0.1637226 -0.7571272 0.1696664 -0.4565249 0.1505909 -1.0605979 34 F -0.7571272 -0.1637226 -0.1696664 -0.1457374 -1.1380964 -0.4477458 -0.1505909 -0.4565249 -1.0605979 35 F -0.7571272 -0.1637226 0.1696664 -0.1457374 -1.1380964 0.4477458 0.1505909 0.4565249 -1.0605979 36 F -1.1380964 0.1457374 0.4477458 0.1637226 -0.7571272 -0.1696664 0.4565249 -0.1505909 -1.0605979 37 F -1.1380964 -0.1457374 0.4477458 -0.1637226 -0.7571272 0.1696664 0.4565249 0.1505909 -1.0605979 38 F -1.1380964 -0.1457374 -0.4477458 -0.1637226 -0.7571272 -0.1696664 -0.4565249 -0.1505909 -1.0605979 39 F -0.7571272 0.1637226 -0.1696664 0.1457374 -1.1380964 0.4477458 -0.1505909 0.4565249 -1.0605979 40 F -0.7571272 0.1637226 0.1696664 0.1457374 -1.1380964 -0.4477458 0.1505909 -0.4565249 -1.0605979 41 F -0.7158562 -0.0000000 0.0000000 -0.0000000 -0.7158562 -0.0000000 0.0000000 0.0000000 -1.4981722 42 F -0.7158562 -0.0000000 0.0000000 -0.0000000 -0.7158562 -0.0000000 0.0000000 0.0000000 -1.4981722 43 F -0.6542714 -0.0000000 0.0000000 -0.0000000 -0.6542714 -0.0000000 0.0000000 0.0000000 -1.6978313 44 F -0.6542714 -0.0000000 0.0000000 -0.0000000 -0.6542714 -0.0000000 0.0000000 0.0000000 -1.6978313 45 F -0.6591438 -0.0000000 0.0000000 -0.0000000 -1.5353222 -0.1368453 0.0000000 -0.1167190 -0.7154030 46 F -1.5353222 -0.0000000 0.1368453 -0.0000000 -0.6591438 -0.0000000 0.1167190 0.0000000 -0.7154030 47 F -1.5353222 -0.0000000 -0.1368453 -0.0000000 -0.6591438 -0.0000000 -0.1167190 0.0000000 -0.7154030 48 F -1.1306202 -0.4502131 0.0967584 -0.4502131 -1.1306202 0.0967584 0.0988047 0.0988047 -0.7273616 49 Al 2.9871957 -0.0000000 -0.1782277 -0.0000000 2.7803344 -0.0000000 -0.2204054 0.0000000 2.8875704 50 Al 2.9871957 -0.0000000 0.1782277 -0.0000000 2.7803344 -0.0000000 0.2204054 0.0000000 2.8875704 51 Al 2.7803344 -0.0000000 0.0000000 -0.0000000 2.9871957 0.1782277 0.0000000 0.2204054 2.8875704 52 Al 2.7803344 -0.0000000 0.0000000 -0.0000000 2.9871957 -0.1782277 0.0000000 -0.2204054 2.8875704 53 Al 2.7803344 -0.0000000 0.0000000 -0.0000000 2.9871957 0.1782277 0.0000000 0.2204054 2.8875704 54 Al 2.9871957 -0.0000000 -0.1782277 -0.0000000 2.7803344 -0.0000000 -0.2204054 0.0000000 2.8875704 55 Al 2.9871957 -0.0000000 0.1782277 -0.0000000 2.7803344 -0.0000000 0.2204054 0.0000000 2.8875704 56 Al 2.7803344 -0.0000000 0.0000000 -0.0000000 2.9871957 -0.1782277 0.0000000 -0.2204054 2.8875704 57 Al 2.9233998 -0.0000000 0.0000000 -0.0000000 2.9233998 -0.0000000 0.0000000 0.0000000 3.0034979 58 Al 2.9233998 -0.0000000 0.0000000 -0.0000000 2.9233998 -0.0000000 0.0000000 0.0000000 3.0034979 59 Al 2.9715123 -0.0000000 0.0000000 -0.0000000 2.9715123 -0.0000000 0.0000000 0.0000000 2.9625627 60 Al 2.9715123 -0.0000000 0.0000000 -0.0000000 2.9715123 -0.0000000 0.0000000 0.0000000 2.9625627 61 Al 3.0232966 0.1054358 -0.0939862 0.1054358 3.0232966 -0.0939862 -0.1568296 -0.1568296 2.8725539 62 Al 3.0232966 -0.1054358 0.0939862 -0.1054358 3.0232966 -0.0939862 0.1568296 -0.1568296 2.8725539 63 Al 3.0232966 -0.1054358 -0.0939862 -0.1054358 3.0232966 0.0939862 -0.1568296 0.1568296 2.8725539 64 Al 3.0232966 0.1054358 0.0939862 0.1054358 3.0232966 0.0939862 0.1568296 0.1568296 2.8725539 ---------------------------------------------------------------------------- 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[ 9, 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 35, 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, 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[ 117, 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[ 121, 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: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:49:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:49:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.234132010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.234132010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.214240650000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.75596757614763 18.998 2 F 0.50000000000000 0.50000000000000 0.75596757614763 18.998 3 F 0.50000000000000 0.50000000000000 0.24403242385237 18.998 4 F 0.00000000000000 0.00000000000000 0.24403242385237 18.998 5 F 0.37656116310870 0.62343883689130 0.50000000000000 18.998 6 F 0.87656116310870 0.87656116310870 0.50000000000000 18.998 7 F 0.12343883689130 0.12343883689130 0.50000000000000 18.998 8 F 0.62343883689130 0.37656116310870 0.50000000000000 18.998 9 F 0.12343883689130 0.87656116310870 0.50000000000000 18.998 10 F 0.62343883689130 0.62343883689130 0.50000000000000 18.998 11 F 0.37656116310870 0.37656116310870 0.50000000000000 18.998 12 F 0.87656116310870 0.12343883689130 0.50000000000000 18.998 13 F 0.67369260930797 0.00000000000000 0.58816578043060 18.998 14 F 0.32630739069203 0.00000000000000 0.58816578043060 18.998 15 F 0.50000000000000 0.82630739069203 0.58816578043060 18.998 16 F 0.00000000000000 0.67369260930797 0.41183421956940 18.998 17 F 0.50000000000000 0.17369260930797 0.58816578043060 18.998 18 F 0.12874756029019 0.37125243970981 0.90985803866634 18.998 19 F 0.87125243970981 0.62874756029019 0.90985803866634 18.998 20 F 0.12874756029019 0.62874756029019 0.90985803866634 18.998 21 F 0.37125243970981 0.12874756029019 0.09014196133366 18.998 22 F 0.62874756029019 0.87125243970981 0.09014196133366 18.998 23 F 0.37125243970981 0.87125243970981 0.09014196133366 18.998 24 F 0.62874756029019 0.12874756029019 0.09014196133366 18.998 25 F 0.87224770857022 0.19816537540614 0.16314933041737 18.998 26 F 0.30183462459386 0.37224770857022 0.16314933041737 18.998 27 F 0.69816537540614 0.62775229142978 0.16314933041737 18.998 28 F 0.12775229142978 0.80183462459386 0.16314933041737 18.998 29 F 0.37224770857022 0.30183462459386 0.83685066958263 18.998 30 F 0.62775229142978 0.69816537540614 0.83685066958263 18.998 31 F 0.19816537540614 0.87224770857022 0.83685066958263 18.998 32 F 0.80183462459386 0.12775229142978 0.83685066958263 18.998 33 F 0.62775229142978 0.30183462459386 0.83685066958263 18.998 34 F 0.19816537540614 0.12775229142978 0.83685066958263 18.998 35 F 0.80183462459386 0.87224770857022 0.83685066958263 18.998 36 F 0.37224770857022 0.69816537540614 0.83685066958263 18.998 37 F 0.12775229142978 0.19816537540614 0.16314933041737 18.998 38 F 0.87224770857022 0.80183462459386 0.16314933041737 18.998 39 F 0.30183462459386 0.62775229142978 0.16314933041737 18.998 40 F 0.69816537540614 0.37224770857022 0.16314933041737 18.998 41 F 0.00000000000000 0.50000000000000 0.15956476935039 18.998 42 F 0.50000000000000 0.00000000000000 0.84043523064961 18.998 43 F 0.00000000000000 0.50000000000000 0.66282200891392 18.998 44 F 0.50000000000000 0.00000000000000 0.33717799108608 18.998 45 F 0.00000000000000 0.32630739069203 0.41183421956940 18.998 46 F 0.17369260930797 0.50000000000000 0.41183421956940 18.998 47 F 0.82630739069203 0.50000000000000 0.41183421956940 18.998 48 F 0.87125243970981 0.37125243970981 0.90985803866634 18.998 49 Al 0.83650341344857 0.00000000000000 0.67151001482688 26.982 50 Al 0.16349658655143 0.00000000000000 0.67151001482688 26.982 51 Al 0.50000000000000 0.66349658655143 0.67151001482688 26.982 52 Al 0.50000000000000 0.33650341344857 0.67151001482688 26.982 53 Al 0.00000000000000 0.83650341344857 0.32848998517312 26.982 54 Al 0.66349658655143 0.50000000000000 0.32848998517312 26.982 55 Al 0.33650341344857 0.50000000000000 0.32848998517312 26.982 56 Al 0.00000000000000 0.16349658655143 0.32848998517312 26.982 57 Al 0.50000000000000 0.00000000000000 0.58705174625104 26.982 58 Al 0.00000000000000 0.50000000000000 0.41294825374896 26.982 59 Al 0.50000000000000 0.00000000000000 0.08981945142739 26.982 60 Al 0.00000000000000 0.50000000000000 0.91018054857261 26.982 61 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 62 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 63 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 64 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.234132010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.234132010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.428481300000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.37798378807381 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.87798378807381 18.998 > 1 3 F 0.50000000000000 0.50000000000000 0.37798378807381 18.998 > 3 4 F 0.50000000000000 0.50000000000000 0.87798378807381 18.998 > 3 5 F 0.50000000000000 0.50000000000000 0.12201621192619 18.998 > 5 6 F 0.50000000000000 0.50000000000000 0.62201621192619 18.998 > 5 7 F 0.00000000000000 0.00000000000000 0.12201621192619 18.998 > 7 8 F 0.00000000000000 0.00000000000000 0.62201621192619 18.998 > 7 9 F 0.37656116310870 0.62343883689130 0.25000000000000 18.998 > 9 10 F 0.37656116310870 0.62343883689130 0.75000000000000 18.998 > 9 11 F 0.87656116310870 0.87656116310870 0.25000000000000 18.998 > 11 12 F 0.87656116310870 0.87656116310870 0.75000000000000 18.998 > 11 13 F 0.12343883689130 0.12343883689130 0.25000000000000 18.998 > 13 14 F 0.12343883689130 0.12343883689130 0.75000000000000 18.998 > 13 15 F 0.62343883689130 0.37656116310870 0.25000000000000 18.998 > 15 16 F 0.62343883689130 0.37656116310870 0.75000000000000 18.998 > 15 17 F 0.12343883689130 0.87656116310870 0.25000000000000 18.998 > 17 18 F 0.12343883689130 0.87656116310870 0.75000000000000 18.998 > 17 19 F 0.62343883689130 0.62343883689130 0.25000000000000 18.998 > 19 20 F 0.62343883689130 0.62343883689130 0.75000000000000 18.998 > 19 21 F 0.37656116310870 0.37656116310870 0.25000000000000 18.998 > 21 22 F 0.37656116310870 0.37656116310870 0.75000000000000 18.998 > 21 23 F 0.87656116310870 0.12343883689130 0.25000000000000 18.998 > 23 24 F 0.87656116310870 0.12343883689130 0.75000000000000 18.998 > 23 25 F 0.67369260930797 0.00000000000000 0.29408289021530 18.998 > 25 26 F 0.67369260930797 0.00000000000000 0.79408289021530 18.998 > 25 27 F 0.32630739069203 0.00000000000000 0.29408289021530 18.998 > 27 28 F 0.32630739069203 0.00000000000000 0.79408289021530 18.998 > 27 29 F 0.50000000000000 0.82630739069203 0.29408289021530 18.998 > 29 30 F 0.50000000000000 0.82630739069203 0.79408289021530 18.998 > 29 31 F 0.00000000000000 0.67369260930797 0.20591710978470 18.998 > 31 32 F 0.00000000000000 0.67369260930797 0.70591710978470 18.998 > 31 33 F 0.50000000000000 0.17369260930797 0.29408289021530 18.998 > 33 34 F 0.50000000000000 0.17369260930797 0.79408289021530 18.998 > 33 35 F 0.12874756029019 0.37125243970981 0.45492901933317 18.998 > 35 36 F 0.12874756029019 0.37125243970981 0.95492901933317 18.998 > 35 37 F 0.87125243970981 0.62874756029019 0.45492901933317 18.998 > 37 38 F 0.87125243970981 0.62874756029019 0.95492901933317 18.998 > 37 39 F 0.12874756029019 0.62874756029019 0.45492901933317 18.998 > 39 40 F 0.12874756029019 0.62874756029019 0.95492901933317 18.998 > 39 41 F 0.37125243970981 0.12874756029019 0.04507098066683 18.998 > 41 42 F 0.37125243970981 0.12874756029019 0.54507098066683 18.998 > 41 43 F 0.62874756029019 0.87125243970981 0.04507098066683 18.998 > 43 44 F 0.62874756029019 0.87125243970981 0.54507098066683 18.998 > 43 45 F 0.37125243970981 0.87125243970981 0.04507098066683 18.998 > 45 46 F 0.37125243970981 0.87125243970981 0.54507098066683 18.998 > 45 47 F 0.62874756029019 0.12874756029019 0.04507098066683 18.998 > 47 48 F 0.62874756029019 0.12874756029019 0.54507098066683 18.998 > 47 49 F 0.87224770857022 0.19816537540614 0.08157466520869 18.998 > 49 50 F 0.87224770857022 0.19816537540614 0.58157466520869 18.998 > 49 51 F 0.30183462459386 0.37224770857022 0.08157466520869 18.998 > 51 52 F 0.30183462459386 0.37224770857022 0.58157466520869 18.998 > 51 53 F 0.69816537540614 0.62775229142978 0.08157466520869 18.998 > 53 54 F 0.69816537540614 0.62775229142978 0.58157466520869 18.998 > 53 55 F 0.12775229142978 0.80183462459386 0.08157466520869 18.998 > 55 56 F 0.12775229142978 0.80183462459386 0.58157466520869 18.998 > 55 57 F 0.37224770857022 0.30183462459386 0.41842533479131 18.998 > 57 58 F 0.37224770857022 0.30183462459386 0.91842533479131 18.998 > 57 59 F 0.62775229142978 0.69816537540614 0.41842533479131 18.998 > 59 60 F 0.62775229142978 0.69816537540614 0.91842533479131 18.998 > 59 61 F 0.19816537540614 0.87224770857022 0.41842533479131 18.998 > 61 62 F 0.19816537540614 0.87224770857022 0.91842533479131 18.998 > 61 63 F 0.80183462459386 0.12775229142978 0.41842533479131 18.998 > 63 64 F 0.80183462459386 0.12775229142978 0.91842533479131 18.998 > 63 65 F 0.62775229142978 0.30183462459386 0.41842533479131 18.998 > 65 66 F 0.62775229142978 0.30183462459386 0.91842533479131 18.998 > 65 67 F 0.19816537540614 0.12775229142978 0.41842533479131 18.998 > 67 68 F 0.19816537540614 0.12775229142978 0.91842533479131 18.998 > 67 69 F 0.80183462459386 0.87224770857022 0.41842533479131 18.998 > 69 70 F 0.80183462459386 0.87224770857022 0.91842533479131 18.998 > 69 71 F 0.37224770857022 0.69816537540614 0.41842533479131 18.998 > 71 72 F 0.37224770857022 0.69816537540614 0.91842533479131 18.998 > 71 73 F 0.12775229142978 0.19816537540614 0.08157466520869 18.998 > 73 74 F 0.12775229142978 0.19816537540614 0.58157466520869 18.998 > 73 75 F 0.87224770857022 0.80183462459386 0.08157466520869 18.998 > 75 76 F 0.87224770857022 0.80183462459386 0.58157466520869 18.998 > 75 77 F 0.30183462459386 0.62775229142978 0.08157466520869 18.998 > 77 78 F 0.30183462459386 0.62775229142978 0.58157466520869 18.998 > 77 79 F 0.69816537540614 0.37224770857022 0.08157466520869 18.998 > 79 80 F 0.69816537540614 0.37224770857022 0.58157466520869 18.998 > 79 81 F 0.00000000000000 0.50000000000000 0.07978238467519 18.998 > 81 82 F 0.00000000000000 0.50000000000000 0.57978238467519 18.998 > 81 83 F 0.50000000000000 0.00000000000000 0.42021761532481 18.998 > 83 84 F 0.50000000000000 0.00000000000000 0.92021761532481 18.998 > 83 85 F 0.00000000000000 0.50000000000000 0.33141100445696 18.998 > 85 86 F 0.00000000000000 0.50000000000000 0.83141100445696 18.998 > 85 87 F 0.50000000000000 0.00000000000000 0.16858899554304 18.998 > 87 88 F 0.50000000000000 0.00000000000000 0.66858899554304 18.998 > 87 89 F 0.00000000000000 0.32630739069203 0.20591710978470 18.998 > 89 90 F 0.00000000000000 0.32630739069203 0.70591710978470 18.998 > 89 91 F 0.17369260930797 0.50000000000000 0.20591710978470 18.998 > 91 92 F 0.17369260930797 0.50000000000000 0.70591710978470 18.998 > 91 93 F 0.82630739069203 0.50000000000000 0.20591710978470 18.998 > 93 94 F 0.82630739069203 0.50000000000000 0.70591710978470 18.998 > 93 95 F 0.87125243970981 0.37125243970981 0.45492901933317 18.998 > 95 96 F 0.87125243970981 0.37125243970981 0.95492901933317 18.998 > 95 97 Al 0.83650341344857 0.00000000000000 0.33575500741344 26.982 > 97 98 Al 0.83650341344857 0.00000000000000 0.83575500741344 26.982 > 97 99 Al 0.16349658655143 0.00000000000000 0.33575500741344 26.982 > 99 100 Al 0.16349658655143 0.00000000000000 0.83575500741344 26.982 > 99 101 Al 0.50000000000000 0.66349658655143 0.33575500741344 26.982 > 101 102 Al 0.50000000000000 0.66349658655143 0.83575500741344 26.982 > 101 103 Al 0.50000000000000 0.33650341344857 0.33575500741344 26.982 > 103 104 Al 0.50000000000000 0.33650341344857 0.83575500741344 26.982 > 103 105 Al 0.00000000000000 0.83650341344857 0.16424499258656 26.982 > 105 106 Al 0.00000000000000 0.83650341344857 0.66424499258656 26.982 > 105 107 Al 0.66349658655143 0.50000000000000 0.16424499258656 26.982 > 107 108 Al 0.66349658655143 0.50000000000000 0.66424499258656 26.982 > 107 109 Al 0.33650341344857 0.50000000000000 0.16424499258656 26.982 > 109 110 Al 0.33650341344857 0.50000000000000 0.66424499258656 26.982 > 109 111 Al 0.00000000000000 0.16349658655143 0.16424499258656 26.982 > 111 112 Al 0.00000000000000 0.16349658655143 0.66424499258656 26.982 > 111 113 Al 0.50000000000000 0.00000000000000 0.29352587312552 26.982 > 113 114 Al 0.50000000000000 0.00000000000000 0.79352587312552 26.982 > 113 115 Al 0.00000000000000 0.50000000000000 0.20647412687448 26.982 > 115 116 Al 0.00000000000000 0.50000000000000 0.70647412687448 26.982 > 115 117 Al 0.50000000000000 0.00000000000000 0.04490972571370 26.982 > 117 118 Al 0.50000000000000 0.00000000000000 0.54490972571370 26.982 > 117 119 Al 0.00000000000000 0.50000000000000 0.45509027428630 26.982 > 119 120 Al 0.00000000000000 0.50000000000000 0.95509027428630 26.982 > 119 121 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 121 122 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 121 123 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 123 124 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 123 125 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 125 126 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 125 127 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 127 128 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.9139712 0.0000000 0.0000000 0.0000000 1.9139712 0.0000000 0.0000000 0.0000000 1.9055394 -------------------------- Born effective charges -------------------------- 1 F -1.4059255 -0.0000000 0.0000000 -0.0000000 -0.6461412 -0.0000000 0.0000000 0.0000000 -0.7687717 2 F -0.6461412 -0.0000000 0.0000000 -0.0000000 -1.4059255 -0.0000000 0.0000000 0.0000000 -0.7687717 3 F -1.4059255 -0.0000000 0.0000000 -0.0000000 -0.6461412 -0.0000000 0.0000000 0.0000000 -0.7687717 4 F -0.6461412 -0.0000000 0.0000000 -0.0000000 -1.4059255 -0.0000000 0.0000000 0.0000000 -0.7687717 5 F -0.8905160 -0.1240792 -0.2810047 -0.1240792 -0.8905160 -0.2810047 -0.2841730 -0.2841730 -1.0680152 6 F -0.8905160 0.1240792 0.2810047 0.1240792 -0.8905160 -0.2810047 0.2841730 -0.2841730 -1.0680152 7 F -0.8905160 0.1240792 -0.2810047 0.1240792 -0.8905160 0.2810047 -0.2841730 0.2841730 -1.0680152 8 F -0.8905160 -0.1240792 0.2810047 -0.1240792 -0.8905160 0.2810047 0.2841730 0.2841730 -1.0680152 9 F -0.8905160 -0.1240792 -0.2810047 -0.1240792 -0.8905160 -0.2810047 -0.2841730 -0.2841730 -1.0680152 10 F -0.8905160 0.1240792 0.2810047 0.1240792 -0.8905160 -0.2810047 0.2841730 -0.2841730 -1.0680152 11 F -0.8905160 0.1240792 -0.2810047 0.1240792 -0.8905160 0.2810047 -0.2841730 0.2841730 -1.0680152 12 F -0.8905160 -0.1240792 0.2810047 -0.1240792 -0.8905160 0.2810047 0.2841730 0.2841730 -1.0680152 13 F -1.5353222 -0.0000000 -0.1368453 -0.0000000 -0.6591438 -0.0000000 -0.1167190 0.0000000 -0.7154030 14 F -1.5353222 -0.0000000 0.1368453 -0.0000000 -0.6591438 -0.0000000 0.1167190 0.0000000 -0.7154030 15 F -0.6591438 -0.0000000 0.0000000 -0.0000000 -1.5353222 0.1368453 0.0000000 0.1167190 -0.7154030 16 F -0.6591438 -0.0000000 0.0000000 -0.0000000 -1.5353222 0.1368453 0.0000000 0.1167190 -0.7154030 17 F -0.6591438 -0.0000000 0.0000000 -0.0000000 -1.5353222 -0.1368453 0.0000000 -0.1167190 -0.7154030 18 F -1.1306202 0.4502131 -0.0967584 0.4502131 -1.1306202 0.0967584 -0.0988047 0.0988047 -0.7273616 19 F -1.1306202 0.4502131 0.0967584 0.4502131 -1.1306202 -0.0967584 0.0988047 -0.0988047 -0.7273616 20 F -1.1306202 -0.4502131 -0.0967584 -0.4502131 -1.1306202 -0.0967584 -0.0988047 -0.0988047 -0.7273616 21 F -1.1306202 0.4502131 -0.0967584 0.4502131 -1.1306202 0.0967584 -0.0988047 0.0988047 -0.7273616 22 F -1.1306202 0.4502131 0.0967584 0.4502131 -1.1306202 -0.0967584 0.0988047 -0.0988047 -0.7273616 23 F -1.1306202 -0.4502131 -0.0967584 -0.4502131 -1.1306202 -0.0967584 -0.0988047 -0.0988047 -0.7273616 24 F -1.1306202 -0.4502131 0.0967584 -0.4502131 -1.1306202 0.0967584 0.0988047 0.0988047 -0.7273616 25 F -1.1380964 0.1457374 -0.4477458 0.1637226 -0.7571272 0.1696664 -0.4565249 0.1505909 -1.0605979 26 F -0.7571272 -0.1637226 -0.1696664 -0.1457374 -1.1380964 -0.4477458 -0.1505909 -0.4565249 -1.0605979 27 F -0.7571272 -0.1637226 0.1696664 -0.1457374 -1.1380964 0.4477458 0.1505909 0.4565249 -1.0605979 28 F -1.1380964 0.1457374 0.4477458 0.1637226 -0.7571272 -0.1696664 0.4565249 -0.1505909 -1.0605979 29 F -1.1380964 -0.1457374 0.4477458 -0.1637226 -0.7571272 0.1696664 0.4565249 0.1505909 -1.0605979 30 F -1.1380964 -0.1457374 -0.4477458 -0.1637226 -0.7571272 -0.1696664 -0.4565249 -0.1505909 -1.0605979 31 F -0.7571272 0.1637226 -0.1696664 0.1457374 -1.1380964 0.4477458 -0.1505909 0.4565249 -1.0605979 32 F -0.7571272 0.1637226 0.1696664 0.1457374 -1.1380964 -0.4477458 0.1505909 -0.4565249 -1.0605979 33 F -1.1380964 0.1457374 -0.4477458 0.1637226 -0.7571272 0.1696664 -0.4565249 0.1505909 -1.0605979 34 F -0.7571272 -0.1637226 -0.1696664 -0.1457374 -1.1380964 -0.4477458 -0.1505909 -0.4565249 -1.0605979 35 F -0.7571272 -0.1637226 0.1696664 -0.1457374 -1.1380964 0.4477458 0.1505909 0.4565249 -1.0605979 36 F -1.1380964 0.1457374 0.4477458 0.1637226 -0.7571272 -0.1696664 0.4565249 -0.1505909 -1.0605979 37 F -1.1380964 -0.1457374 0.4477458 -0.1637226 -0.7571272 0.1696664 0.4565249 0.1505909 -1.0605979 38 F -1.1380964 -0.1457374 -0.4477458 -0.1637226 -0.7571272 -0.1696664 -0.4565249 -0.1505909 -1.0605979 39 F -0.7571272 0.1637226 -0.1696664 0.1457374 -1.1380964 0.4477458 -0.1505909 0.4565249 -1.0605979 40 F -0.7571272 0.1637226 0.1696664 0.1457374 -1.1380964 -0.4477458 0.1505909 -0.4565249 -1.0605979 41 F -0.7158562 -0.0000000 0.0000000 -0.0000000 -0.7158562 -0.0000000 0.0000000 0.0000000 -1.4981722 42 F -0.7158562 -0.0000000 0.0000000 -0.0000000 -0.7158562 -0.0000000 0.0000000 0.0000000 -1.4981722 43 F -0.6542714 -0.0000000 0.0000000 -0.0000000 -0.6542714 -0.0000000 0.0000000 0.0000000 -1.6978313 44 F -0.6542714 -0.0000000 0.0000000 -0.0000000 -0.6542714 -0.0000000 0.0000000 0.0000000 -1.6978313 45 F -0.6591438 -0.0000000 0.0000000 -0.0000000 -1.5353222 -0.1368453 0.0000000 -0.1167190 -0.7154030 46 F -1.5353222 -0.0000000 0.1368453 -0.0000000 -0.6591438 -0.0000000 0.1167190 0.0000000 -0.7154030 47 F -1.5353222 -0.0000000 -0.1368453 -0.0000000 -0.6591438 -0.0000000 -0.1167190 0.0000000 -0.7154030 48 F -1.1306202 -0.4502131 0.0967584 -0.4502131 -1.1306202 0.0967584 0.0988047 0.0988047 -0.7273616 49 Al 2.9871957 -0.0000000 -0.1782277 -0.0000000 2.7803344 -0.0000000 -0.2204054 0.0000000 2.8875704 50 Al 2.9871957 -0.0000000 0.1782277 -0.0000000 2.7803344 -0.0000000 0.2204054 0.0000000 2.8875704 51 Al 2.7803344 -0.0000000 0.0000000 -0.0000000 2.9871957 0.1782277 0.0000000 0.2204054 2.8875704 52 Al 2.7803344 -0.0000000 0.0000000 -0.0000000 2.9871957 -0.1782277 0.0000000 -0.2204054 2.8875704 53 Al 2.7803344 -0.0000000 0.0000000 -0.0000000 2.9871957 0.1782277 0.0000000 0.2204054 2.8875704 54 Al 2.9871957 -0.0000000 -0.1782277 -0.0000000 2.7803344 -0.0000000 -0.2204054 0.0000000 2.8875704 55 Al 2.9871957 -0.0000000 0.1782277 -0.0000000 2.7803344 -0.0000000 0.2204054 0.0000000 2.8875704 56 Al 2.7803344 -0.0000000 0.0000000 -0.0000000 2.9871957 -0.1782277 0.0000000 -0.2204054 2.8875704 57 Al 2.9233998 -0.0000000 0.0000000 -0.0000000 2.9233998 -0.0000000 0.0000000 0.0000000 3.0034979 58 Al 2.9233998 -0.0000000 0.0000000 -0.0000000 2.9233998 -0.0000000 0.0000000 0.0000000 3.0034979 59 Al 2.9715123 -0.0000000 0.0000000 -0.0000000 2.9715123 -0.0000000 0.0000000 0.0000000 2.9625627 60 Al 2.9715123 -0.0000000 0.0000000 -0.0000000 2.9715123 -0.0000000 0.0000000 0.0000000 2.9625627 61 Al 3.0232966 0.1054358 -0.0939862 0.1054358 3.0232966 -0.0939862 -0.1568296 -0.1568296 2.8725539 62 Al 3.0232966 -0.1054358 0.0939862 -0.1054358 3.0232966 -0.0939862 0.1568296 -0.1568296 2.8725539 63 Al 3.0232966 -0.1054358 -0.0939862 -0.1054358 3.0232966 0.0939862 -0.1568296 0.1568296 2.8725539 64 Al 3.0232966 0.1054358 0.0939862 0.1054358 3.0232966 0.0939862 0.1568296 0.1568296 2.8725539 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.46, Number of G-points: 299, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.853 ( -0.000 0.000 0.000) 0.000 1.301 ( 0.000 -0.000 -0.000) 0.000 1.301 ( -0.000 0.000 -0.000) 0.000 1.979 ( 0.000 -0.000 0.000) 0.000 2.810 ( 0.000 0.000 -0.000) 0.000 2.810 ( -0.000 0.000 -0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 -0.000) 0.000 3.366 ( 0.000 -0.000 0.000) 0.000 3.366 ( 0.000 -0.000 0.000) 0.000 3.668 ( 0.000 -0.000 0.000) 0.000 3.712 ( 0.000 -0.000 -0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 -0.000) 0.000 3.844 ( -0.000 0.000 -0.000) 0.000 4.001 ( 0.000 0.000 -0.000) 0.000 4.001 ( 0.000 0.000 0.000) 0.000 4.088 ( -0.000 0.000 0.000) 0.000 4.088 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 -0.000 0.000) 0.000 4.166 ( 0.000 -0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.610 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 4.841 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 -0.000 0.000) 0.000 5.211 ( 0.000 0.000 0.000) 0.000 5.343 ( 0.000 -0.000 0.000) 0.000 5.343 ( 0.000 0.000 -0.000) 0.000 5.458 ( 0.000 -0.000 0.000) 0.000 5.748 ( -0.000 0.000 0.000) 0.000 5.768 ( 0.000 -0.000 0.000) 0.000 5.827 ( -0.000 0.000 0.000) 0.000 5.905 ( 0.000 0.000 0.000) 0.000 5.928 ( -0.000 0.000 0.000) 0.000 6.003 ( 0.000 -0.000 0.000) 0.000 6.003 ( 0.000 0.000 0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 6.007 ( -0.000 0.000 0.000) 0.000 6.113 ( -0.000 0.000 0.000) 0.000 6.113 ( -0.000 -0.000 0.000) 0.000 6.448 ( -0.000 0.000 -0.000) 0.000 6.448 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 6.505 ( -0.000 0.000 -0.000) 0.000 6.553 ( 0.000 0.000 -0.000) 0.000 6.588 ( 0.000 -0.000 -0.000) 0.000 6.588 ( 0.000 0.000 0.000) 0.000 6.625 ( 0.000 0.000 -0.000) 0.000 6.705 ( 0.000 0.000 -0.000) 0.000 6.705 ( 0.000 0.000 -0.000) 0.000 6.934 ( 0.000 0.000 -0.000) 0.000 6.934 ( -0.000 0.000 0.000) 0.000 6.951 ( 0.000 0.000 -0.000) 0.000 6.951 ( 0.000 -0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.141 ( 0.000 -0.000 0.000) 0.000 7.243 ( 0.000 0.000 0.000) 0.000 7.267 ( 0.000 0.000 -0.000) 0.000 7.458 ( 0.000 0.000 0.000) 0.000 7.465 ( -0.000 0.000 -0.000) 0.000 7.465 ( 0.000 -0.000 -0.000) 0.000 7.551 ( 0.000 0.000 0.000) 0.000 7.551 ( -0.000 -0.000 0.000) 0.000 7.789 ( 0.000 -0.000 -0.000) 0.000 7.959 ( 0.000 0.000 0.000) 0.000 7.959 ( -0.000 -0.000 0.000) 0.000 8.075 ( 0.000 0.000 0.000) 0.000 8.229 ( 0.000 0.000 -0.000) 0.000 8.229 ( 0.000 0.000 0.000) 0.000 8.260 ( -0.000 0.000 -0.000) 0.000 8.338 ( 0.000 -0.000 -0.000) 0.000 8.338 ( 0.000 0.000 0.000) 0.000 8.382 ( 0.000 0.000 0.000) 0.000 8.579 ( 0.000 0.000 -0.000) 0.000 8.617 ( -0.000 0.000 0.000) 0.000 8.617 ( 0.000 0.000 0.000) 0.000 8.645 ( 0.000 0.000 0.000) 0.000 8.667 ( 0.000 0.000 0.000) 0.000 8.731 ( 0.000 -0.000 0.000) 0.000 8.843 ( 0.000 -0.000 -0.000) 0.000 8.984 ( 0.000 0.000 0.000) 0.000 8.984 ( 0.000 0.000 0.000) 0.000 9.093 ( 0.000 0.000 0.000) 0.000 9.093 ( 0.000 0.000 -0.000) 0.000 9.113 ( 0.000 0.000 -0.000) 0.000 9.113 ( 0.000 0.000 0.000) 0.000 9.426 ( 0.000 0.000 0.000) 0.000 9.438 ( 0.000 -0.000 0.000) 0.000 9.490 ( 0.000 -0.000 0.000) 0.000 9.675 ( -0.000 0.000 -0.000) 0.000 9.882 ( -0.000 0.000 -0.000) 0.000 9.896 ( 0.000 0.000 0.000) 0.000 9.896 ( 0.000 -0.000 0.000) 0.000 9.909 ( 0.000 0.000 -0.000) 0.000 10.116 ( -0.000 0.000 0.000) 0.000 10.116 ( 0.000 0.000 0.000) 0.000 10.285 ( -0.000 0.000 0.000) 0.000 10.311 ( -0.000 0.000 -0.000) 0.000 10.482 ( -0.000 0.000 -0.000) 0.000 10.482 ( 0.000 0.000 0.000) 0.000 10.533 ( -0.000 -0.000 0.000) 0.000 10.533 ( -0.000 0.000 0.000) 0.000 10.605 ( 0.000 0.000 0.000) 0.000 10.695 ( 0.000 0.000 0.000) 0.000 10.906 ( 0.000 0.000 -0.000) 0.000 10.906 ( 0.000 0.000 0.000) 0.000 10.960 ( -0.000 0.000 -0.000) 0.000 11.036 ( 0.000 0.000 0.000) 0.000 11.268 ( 0.000 0.000 -0.000) 0.000 11.268 ( 0.000 0.000 -0.000) 0.000 11.512 ( 0.000 -0.000 0.000) 0.000 11.979 ( -0.000 0.000 0.000) 0.000 11.979 ( 0.000 -0.000 0.000) 0.000 12.005 ( 0.000 0.000 0.000) 0.000 12.036 ( 0.000 -0.000 0.000) 0.000 12.387 ( -0.000 0.000 -0.000) 0.000 12.389 ( 0.000 0.000 0.000) 0.000 13.332 ( -0.000 0.000 0.000) 0.000 13.699 ( 0.000 0.000 -0.000) 0.000 13.807 ( -0.000 0.000 0.000) 0.000 13.807 ( 0.000 0.000 -0.000) 0.000 13.947 ( 0.000 0.000 0.000) 0.000 13.947 ( 0.000 0.000 0.000) 0.000 13.964 ( 0.000 -0.000 0.000) 0.000 14.058 ( -0.000 0.000 0.000) 0.000 14.345 ( -0.000 0.000 0.000) 0.000 14.452 ( 0.000 0.000 -0.000) 0.000 14.452 ( 0.000 0.000 -0.000) 0.000 14.655 ( 0.000 -0.000 -0.000) 0.000 14.655 ( 0.000 0.000 0.000) 0.000 14.763 ( -0.000 0.000 0.000) 0.000 14.901 ( 0.000 0.000 0.000) 0.000 14.912 ( 0.000 0.000 0.000) 0.000 15.086 ( -0.000 0.000 -0.000) 0.000 15.086 ( 0.000 0.000 0.000) 0.000 15.109 ( -0.000 0.000 -0.000) 0.000 15.245 ( -0.000 0.000 0.000) 0.000 15.531 ( -0.000 -0.000 0.000) 0.000 15.531 ( -0.000 0.000 0.000) 0.000 15.614 ( 0.000 0.000 0.000) 0.000 15.614 ( -0.000 0.000 0.000) 0.000 15.924 ( 0.000 0.000 0.000) 0.000 16.173 ( 0.000 0.000 -0.000) 0.000 16.725 ( -0.000 0.000 0.000) 0.000 16.845 ( 0.000 0.000 0.000) 0.000 16.959 ( -0.000 0.000 -0.000) 0.000 16.992 ( 0.000 0.000 0.000) 0.000 17.001 ( 0.000 0.000 -0.000) 0.000 17.001 ( 0.000 -0.000 0.000) 0.000 17.175 ( 0.000 -0.000 -0.000) 0.000 17.175 ( 0.000 0.000 0.000) 0.000 17.390 ( -0.000 0.000 0.000) 0.000 17.441 ( -0.000 0.000 0.000) 0.000 17.441 ( -0.000 0.000 0.000) 0.000 17.453 ( 0.000 -0.000 0.000) 0.000 17.453 ( 0.000 0.000 -0.000) 0.000 17.577 ( -0.000 0.000 0.000) 0.000 18.318 ( -0.000 0.000 -0.000) 0.000 18.425 ( 0.000 0.000 -0.000) 0.000 18.611 ( -0.000 0.000 0.000) 0.000 18.859 ( -0.000 0.000 0.000) 0.000 18.859 ( 0.000 0.000 -0.000) 0.000 19.059 ( 0.000 -0.000 0.000) 0.000 19.169 ( 0.000 -0.000 -0.000) 0.000 19.219 ( -0.000 0.000 -0.000) 0.000 19.415 ( -0.000 0.000 0.000) 0.000 19.507 ( -0.000 0.000 0.000) 0.000 19.507 ( 0.000 0.000 -0.000) 0.000 19.704 ( 0.000 0.000 -0.000) 0.000 19.997 ( -0.000 0.000 0.000) 0.000 20.121 ( -0.000 0.000 0.000) 0.000 20.920 ( 0.000 0.000 0.000) 0.000 21.094 ( -0.000 0.000 -0.000) 0.000 21.253 ( -0.000 -0.000 0.000) 0.000 21.253 ( -0.000 0.000 0.000) 0.000 21.492 ( 0.000 -0.000 0.000) 0.000 21.527 ( 0.000 0.000 0.000) 0.000 21.645 ( 0.000 0.000 0.000) 0.000 21.645 ( 0.000 0.000 -0.000) 0.000 21.692 ( 0.000 -0.000 0.000) 0.000 21.692 ( -0.000 0.000 0.000) 0.000 22.712 ( -0.000 0.000 0.000) 0.000 22.712 ( 0.000 0.000 -0.000) 0.000 22.775 ( 0.000 0.000 0.000) 0.000 22.775 ( 0.000 0.000 -0.000) 0.000 22.970 ( 0.000 0.000 0.000) 0.000 23.296 ( -0.000 0.000 -0.000) 0.000 23.328 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 47.285 0.000 0.000) 47.285 0.942 ( 46.902 0.000 0.000) 46.902 1.205 ( 29.531 0.000 0.000) 29.531 1.415 ( 10.873 0.000 0.000) 10.873 1.670 ( 82.352 0.000 0.000) 82.352 1.707 ( 32.917 0.000 0.000) 32.917 2.077 ( 8.717 0.000 0.000) 8.717 2.836 ( 1.066 0.000 0.000) 1.066 2.842 ( 0.216 0.000 0.000) 0.216 2.890 ( -16.337 0.000 0.000) 16.337 3.241 ( 9.700 0.000 0.000) 9.700 3.284 ( -9.405 0.000 0.000) 9.405 3.288 ( -4.348 0.000 0.000) 4.348 3.401 ( -31.645 0.000 0.000) 31.645 3.443 ( -18.085 0.000 0.000) 18.085 3.529 ( -20.366 0.000 0.000) 20.366 3.823 ( -5.121 0.000 0.000) 5.121 3.826 ( 7.856 0.000 0.000) 7.856 3.926 ( -10.806 0.000 0.000) 10.806 3.956 ( -1.835 0.000 0.000) 1.835 4.030 ( 4.524 0.000 0.000) 4.524 4.087 ( 2.655 0.000 0.000) 2.655 4.252 ( 9.723 0.000 0.000) 9.723 4.252 ( 14.759 0.000 0.000) 14.759 4.661 ( 23.000 0.000 0.000) 23.000 4.704 ( -12.045 0.000 0.000) 12.045 4.777 ( -7.015 0.000 0.000) 7.015 4.779 ( 10.444 0.000 0.000) 10.444 5.002 ( 8.897 0.000 0.000) 8.897 5.170 ( -9.589 0.000 0.000) 9.589 5.225 ( 5.452 0.000 0.000) 5.452 5.445 ( -23.781 0.000 0.000) 23.781 5.560 ( 15.347 0.000 0.000) 15.347 5.585 ( 1.587 0.000 0.000) 1.587 5.682 ( -10.089 0.000 0.000) 10.089 5.788 ( -13.132 0.000 0.000) 13.132 5.793 ( -3.949 0.000 0.000) 3.949 5.840 ( -14.857 0.000 0.000) 14.857 5.909 ( 2.291 0.000 0.000) 2.291 5.948 ( -4.646 0.000 0.000) 4.646 6.009 ( -3.731 0.000 0.000) 3.731 6.053 ( -0.372 0.000 0.000) 0.372 6.055 ( -2.734 0.000 0.000) 2.734 6.156 ( 10.629 0.000 0.000) 10.629 6.371 ( -11.995 0.000 0.000) 11.995 6.477 ( 1.082 0.000 0.000) 1.082 6.485 ( 1.409 0.000 0.000) 1.409 6.518 ( 1.104 0.000 0.000) 1.104 6.548 ( 5.259 0.000 0.000) 5.259 6.616 ( 1.050 0.000 0.000) 1.050 6.640 ( 11.181 0.000 0.000) 11.181 6.662 ( 7.863 0.000 0.000) 7.863 6.729 ( -2.126 0.000 0.000) 2.126 6.762 ( -15.326 0.000 0.000) 15.326 6.778 ( 6.048 0.000 0.000) 6.048 6.959 ( -4.208 0.000 0.000) 4.208 6.965 ( 0.701 0.000 0.000) 0.701 7.026 ( 7.965 0.000 0.000) 7.965 7.138 ( -8.356 0.000 0.000) 8.356 7.144 ( 5.254 0.000 0.000) 5.254 7.304 ( 14.734 0.000 0.000) 14.734 7.312 ( 5.247 0.000 0.000) 5.247 7.460 ( 6.104 0.000 0.000) 6.104 7.465 ( 0.697 0.000 0.000) 0.697 7.521 ( 1.105 0.000 0.000) 1.105 7.537 ( -4.979 0.000 0.000) 4.979 7.571 ( 2.001 0.000 0.000) 2.001 7.782 ( -1.729 0.000 0.000) 1.729 7.983 ( -2.673 0.000 0.000) 2.673 7.987 ( -9.959 0.000 0.000) 9.959 8.044 ( -8.232 0.000 0.000) 8.232 8.087 ( -7.997 0.000 0.000) 7.997 8.154 ( -5.129 0.000 0.000) 5.129 8.187 ( -3.448 0.000 0.000) 3.448 8.192 ( 6.843 0.000 0.000) 6.843 8.487 ( 10.347 0.000 0.000) 10.347 8.632 ( 5.347 0.000 0.000) 5.347 8.637 ( 16.107 0.000 0.000) 16.107 8.647 ( 9.473 0.000 0.000) 9.473 8.728 ( 7.939 0.000 0.000) 7.939 8.801 ( 12.100 0.000 0.000) 12.100 8.841 ( 9.448 0.000 0.000) 9.448 8.883 ( 4.034 0.000 0.000) 4.034 8.976 ( 26.312 0.000 0.000) 26.312 8.991 ( 0.270 0.000 0.000) 0.270 9.049 ( 5.149 0.000 0.000) 5.149 9.071 ( -3.803 0.000 0.000) 3.803 9.118 ( 2.101 0.000 0.000) 2.101 9.327 ( 18.368 0.000 0.000) 18.368 9.407 ( -2.492 0.000 0.000) 2.492 9.443 ( 1.118 0.000 0.000) 1.118 9.445 ( -3.616 0.000 0.000) 3.616 9.586 ( -8.229 0.000 0.000) 8.229 9.693 ( -13.099 0.000 0.000) 13.099 9.771 ( -7.818 0.000 0.000) 7.818 9.909 ( -8.259 0.000 0.000) 8.259 9.953 ( -16.165 0.000 0.000) 16.165 9.969 ( 2.732 0.000 0.000) 2.732 10.028 ( -13.329 0.000 0.000) 13.329 10.094 ( -6.811 0.000 0.000) 6.811 10.180 ( -2.364 0.000 0.000) 2.364 10.326 ( -12.260 0.000 0.000) 12.260 10.419 ( -9.961 0.000 0.000) 9.961 10.442 ( -37.208 0.000 0.000) 37.208 10.532 ( 3.844 0.000 0.000) 3.844 10.572 ( 5.152 0.000 0.000) 5.152 10.609 ( 1.488 0.000 0.000) 1.488 10.697 ( -3.709 0.000 0.000) 3.709 10.717 ( 1.344 0.000 0.000) 1.344 10.717 ( 12.377 0.000 0.000) 12.377 10.751 ( -2.091 0.000 0.000) 2.091 11.478 ( -20.911 0.000 0.000) 20.911 11.543 ( 24.100 0.000 0.000) 24.100 11.564 ( 31.722 0.000 0.000) 31.722 11.894 ( 22.189 0.000 0.000) 22.189 12.058 ( 5.370 0.000 0.000) 5.370 12.300 ( 17.902 0.000 0.000) 17.902 12.381 ( -0.735 0.000 0.000) 0.735 12.392 ( 0.742 0.000 0.000) 0.742 12.520 ( 6.391 0.000 0.000) 6.391 12.524 ( 24.678 0.000 0.000) 24.678 13.261 ( -46.772 0.000 0.000) 46.772 13.370 ( -4.732 0.000 0.000) 4.732 13.524 ( -30.680 0.000 0.000) 30.680 13.539 ( -7.048 0.000 0.000) 7.048 13.627 ( -21.327 0.000 0.000) 21.327 13.700 ( -22.090 0.000 0.000) 22.090 13.795 ( -24.229 0.000 0.000) 24.229 13.854 ( -49.289 0.000 0.000) 49.289 14.261 ( 11.735 0.000 0.000) 11.735 14.385 ( 3.029 0.000 0.000) 3.029 14.437 ( 4.115 0.000 0.000) 4.115 14.530 ( 7.170 0.000 0.000) 7.170 14.549 ( -9.409 0.000 0.000) 9.409 14.764 ( -1.699 0.000 0.000) 1.699 14.903 ( -5.587 0.000 0.000) 5.587 15.024 ( -4.056 0.000 0.000) 4.056 15.054 ( 6.961 0.000 0.000) 6.961 15.120 ( 15.870 0.000 0.000) 15.870 15.290 ( 10.128 0.000 0.000) 10.128 15.480 ( -4.627 0.000 0.000) 4.627 15.563 ( 0.842 0.000 0.000) 0.842 15.575 ( 5.043 0.000 0.000) 5.043 15.605 ( 1.866 0.000 0.000) 1.866 15.798 ( 3.649 0.000 0.000) 3.649 16.395 ( 16.757 0.000 0.000) 16.757 16.503 ( -16.849 0.000 0.000) 16.849 16.551 ( 16.624 0.000 0.000) 16.624 16.789 ( -18.480 0.000 0.000) 18.480 16.872 ( 3.278 0.000 0.000) 3.278 16.891 ( -5.430 0.000 0.000) 5.430 17.143 ( 8.745 0.000 0.000) 8.745 17.144 ( 0.943 0.000 0.000) 0.943 17.145 ( -2.942 0.000 0.000) 2.942 17.227 ( 15.370 0.000 0.000) 15.370 17.436 ( -1.681 0.000 0.000) 1.681 17.503 ( 5.058 0.000 0.000) 5.058 17.507 ( -5.857 0.000 0.000) 5.857 17.538 ( 8.939 0.000 0.000) 8.939 17.722 ( 30.516 0.000 0.000) 30.516 17.854 ( 29.578 0.000 0.000) 29.578 18.199 ( -10.174 0.000 0.000) 10.174 18.567 ( 15.892 0.000 0.000) 15.892 18.697 ( 8.301 0.000 0.000) 8.301 18.968 ( 9.077 0.000 0.000) 9.077 18.999 ( 12.215 0.000 0.000) 12.215 19.089 ( 2.896 0.000 0.000) 2.896 19.101 ( -6.916 0.000 0.000) 6.916 19.323 ( 9.963 0.000 0.000) 9.963 19.364 ( -4.996 0.000 0.000) 4.996 19.479 ( -2.597 0.000 0.000) 2.597 19.649 ( -5.368 0.000 0.000) 5.368 20.001 ( 0.361 0.000 0.000) 0.361 20.098 ( -2.160 0.000 0.000) 2.160 20.367 ( -18.151 0.000 0.000) 18.151 20.830 ( -37.350 0.000 0.000) 37.350 20.964 ( 4.243 0.000 0.000) 4.243 21.168 ( 4.279 0.000 0.000) 4.279 21.234 ( -2.064 0.000 0.000) 2.064 21.317 ( 0.358 0.000 0.000) 0.358 21.532 ( 0.255 0.000 0.000) 0.255 21.657 ( 1.014 0.000 0.000) 1.014 21.692 ( -0.019 0.000 0.000) 0.019 21.929 ( -1.647 0.000 0.000) 1.647 22.404 ( -9.684 0.000 0.000) 9.684 22.591 ( -13.215 0.000 0.000) 13.215 22.701 ( -0.821 0.000 0.000) 0.821 22.756 ( -1.805 0.000 0.000) 1.805 23.183 ( 7.982 0.000 0.000) 7.982 23.388 ( 5.483 0.000 0.000) 5.483 23.488 ( 16.180 0.000 0.000) 16.180 24.249 ( -5.822 0.000 0.000) 5.822 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 12.286 0.000 0.000) 12.286 1.682 ( 18.433 0.000 0.000) 18.433 1.821 ( 45.920 0.000 0.000) 45.920 1.876 ( 41.068 0.000 0.000) 41.068 2.269 ( 12.472 0.000 0.000) 12.472 2.334 ( 28.133 0.000 0.000) 28.133 2.558 ( -20.365 0.000 0.000) 20.365 2.619 ( -29.237 0.000 0.000) 29.237 2.714 ( -35.796 0.000 0.000) 35.796 2.778 ( -17.624 0.000 0.000) 17.624 2.844 ( 3.660 0.000 0.000) 3.660 3.091 ( -20.905 0.000 0.000) 20.905 3.155 ( 41.982 0.000 0.000) 41.982 3.343 ( 9.975 0.000 0.000) 9.975 3.366 ( 1.273 0.000 0.000) 1.273 3.457 ( 26.800 0.000 0.000) 26.800 3.607 ( -15.078 0.000 0.000) 15.078 3.789 ( -2.069 0.000 0.000) 2.069 3.835 ( -5.592 0.000 0.000) 5.592 4.014 ( 8.586 0.000 0.000) 8.586 4.147 ( 1.736 0.000 0.000) 1.736 4.176 ( 5.064 0.000 0.000) 5.064 4.406 ( 0.639 0.000 0.000) 0.639 4.491 ( -8.733 0.000 0.000) 8.733 4.522 ( -10.337 0.000 0.000) 10.337 4.658 ( -45.022 0.000 0.000) 45.022 4.660 ( 19.477 0.000 0.000) 19.477 4.876 ( -1.893 0.000 0.000) 1.893 5.077 ( 19.260 0.000 0.000) 19.260 5.113 ( 2.637 0.000 0.000) 2.637 5.205 ( 11.057 0.000 0.000) 11.057 5.302 ( -16.638 0.000 0.000) 16.638 5.321 ( -1.798 0.000 0.000) 1.798 5.472 ( -17.023 0.000 0.000) 17.023 5.615 ( -6.809 0.000 0.000) 6.809 5.617 ( -7.709 0.000 0.000) 7.709 5.805 ( 10.089 0.000 0.000) 10.089 5.854 ( 12.519 0.000 0.000) 12.519 5.889 ( -0.521 0.000 0.000) 0.521 5.918 ( -4.237 0.000 0.000) 4.237 6.004 ( -1.447 0.000 0.000) 1.447 6.038 ( -2.007 0.000 0.000) 2.007 6.117 ( 9.158 0.000 0.000) 9.158 6.132 ( -5.470 0.000 0.000) 5.470 6.359 ( 8.627 0.000 0.000) 8.627 6.424 ( -13.799 0.000 0.000) 13.799 6.430 ( -7.691 0.000 0.000) 7.691 6.487 ( -2.808 0.000 0.000) 2.808 6.638 ( 9.412 0.000 0.000) 9.412 6.639 ( 1.758 0.000 0.000) 1.758 6.651 ( -0.555 0.000 0.000) 0.555 6.722 ( -0.984 0.000 0.000) 0.984 6.794 ( 10.924 0.000 0.000) 10.924 6.825 ( -3.003 0.000 0.000) 3.003 6.862 ( -2.668 0.000 0.000) 2.668 6.890 ( 10.164 0.000 0.000) 10.164 6.947 ( -3.528 0.000 0.000) 3.528 7.030 ( -1.407 0.000 0.000) 1.407 7.197 ( 7.361 0.000 0.000) 7.361 7.251 ( 5.924 0.000 0.000) 5.924 7.329 ( -9.479 0.000 0.000) 9.479 7.400 ( -8.119 0.000 0.000) 8.119 7.488 ( 8.192 0.000 0.000) 8.192 7.532 ( 1.381 0.000 0.000) 1.381 7.603 ( 11.699 0.000 0.000) 11.699 7.641 ( 8.094 0.000 0.000) 8.094 7.653 ( 11.587 0.000 0.000) 11.587 7.718 ( -4.702 0.000 0.000) 4.702 7.773 ( -8.627 0.000 0.000) 8.627 7.859 ( -14.594 0.000 0.000) 14.594 7.878 ( -10.271 0.000 0.000) 10.271 7.896 ( -12.395 0.000 0.000) 12.395 7.976 ( 5.384 0.000 0.000) 5.384 8.104 ( -5.558 0.000 0.000) 5.558 8.612 ( 25.250 0.000 0.000) 25.250 8.752 ( 6.959 0.000 0.000) 6.959 8.801 ( 18.675 0.000 0.000) 18.675 8.809 ( 7.202 0.000 0.000) 7.202 8.821 ( 1.632 0.000 0.000) 1.632 8.897 ( -7.229 0.000 0.000) 7.229 8.976 ( 9.401 0.000 0.000) 9.401 9.034 ( -2.308 0.000 0.000) 2.308 9.039 ( 6.649 0.000 0.000) 6.649 9.061 ( 13.820 0.000 0.000) 13.820 9.068 ( 8.360 0.000 0.000) 8.360 9.162 ( 4.653 0.000 0.000) 4.653 9.195 ( 11.846 0.000 0.000) 11.846 9.217 ( -7.303 0.000 0.000) 7.303 9.301 ( -11.329 0.000 0.000) 11.329 9.377 ( 0.191 0.000 0.000) 0.191 9.387 ( -10.702 0.000 0.000) 10.702 9.459 ( -8.941 0.000 0.000) 8.941 9.476 ( -12.757 0.000 0.000) 12.757 9.598 ( 5.786 0.000 0.000) 5.786 9.627 ( -13.340 0.000 0.000) 13.340 9.648 ( 3.832 0.000 0.000) 3.832 9.679 ( -11.366 0.000 0.000) 11.366 9.698 ( -31.678 0.000 0.000) 31.678 9.952 ( 2.559 0.000 0.000) 2.559 9.990 ( 6.496 0.000 0.000) 6.496 10.014 ( 15.316 0.000 0.000) 15.316 10.212 ( 3.693 0.000 0.000) 3.693 10.297 ( -4.910 0.000 0.000) 4.910 10.349 ( 1.847 0.000 0.000) 1.847 10.590 ( 1.072 0.000 0.000) 1.072 10.614 ( -4.125 0.000 0.000) 4.125 10.649 ( 2.644 0.000 0.000) 2.644 10.677 ( -0.500 0.000 0.000) 0.500 10.680 ( 8.309 0.000 0.000) 8.309 10.900 ( 14.796 0.000 0.000) 14.796 11.026 ( 12.396 0.000 0.000) 12.396 11.033 ( -22.326 0.000 0.000) 22.326 12.017 ( 16.822 0.000 0.000) 16.822 12.063 ( 13.218 0.000 0.000) 13.218 12.126 ( -24.632 0.000 0.000) 24.632 12.227 ( -33.594 0.000 0.000) 33.594 12.249 ( 17.657 0.000 0.000) 17.657 12.399 ( -5.742 0.000 0.000) 5.742 12.421 ( -7.766 0.000 0.000) 7.766 12.508 ( 4.401 0.000 0.000) 4.401 12.516 ( 20.546 0.000 0.000) 20.546 12.933 ( 1.981 0.000 0.000) 1.981 12.980 ( -16.436 0.000 0.000) 16.436 13.007 ( 17.734 0.000 0.000) 17.734 13.085 ( -26.769 0.000 0.000) 26.769 13.197 ( -26.537 0.000 0.000) 26.537 13.325 ( -20.294 0.000 0.000) 20.294 13.394 ( -15.768 0.000 0.000) 15.768 13.850 ( 23.870 0.000 0.000) 23.870 14.279 ( -18.197 0.000 0.000) 18.197 14.424 ( 4.270 0.000 0.000) 4.270 14.441 ( 1.639 0.000 0.000) 1.639 14.567 ( 8.193 0.000 0.000) 8.193 14.710 ( 10.727 0.000 0.000) 10.727 14.745 ( -9.405 0.000 0.000) 9.405 14.888 ( 10.922 0.000 0.000) 10.922 14.907 ( -8.329 0.000 0.000) 8.329 15.068 ( -5.264 0.000 0.000) 5.264 15.352 ( -0.397 0.000 0.000) 0.397 15.385 ( -4.005 0.000 0.000) 4.005 15.431 ( 8.426 0.000 0.000) 8.426 15.533 ( -5.092 0.000 0.000) 5.092 15.685 ( 16.108 0.000 0.000) 16.108 15.809 ( 16.517 0.000 0.000) 16.517 15.960 ( -0.003 0.000 0.000) 0.003 16.155 ( -18.148 0.000 0.000) 18.148 16.424 ( -8.084 0.000 0.000) 8.084 16.479 ( -3.879 0.000 0.000) 3.879 16.722 ( 3.236 0.000 0.000) 3.236 16.791 ( -4.461 0.000 0.000) 4.461 16.959 ( 5.292 0.000 0.000) 5.292 17.065 ( -5.090 0.000 0.000) 5.090 17.226 ( 5.444 0.000 0.000) 5.444 17.291 ( 6.269 0.000 0.000) 6.269 17.357 ( -8.004 0.000 0.000) 8.004 17.386 ( -3.574 0.000 0.000) 3.574 17.447 ( 7.590 0.000 0.000) 7.590 17.538 ( -1.662 0.000 0.000) 1.662 17.745 ( 11.512 0.000 0.000) 11.512 17.976 ( -11.969 0.000 0.000) 11.969 18.405 ( 21.796 0.000 0.000) 21.796 18.428 ( 28.129 0.000 0.000) 28.129 18.862 ( 6.236 0.000 0.000) 6.236 18.922 ( -8.997 0.000 0.000) 8.997 18.989 ( 17.468 0.000 0.000) 17.468 19.135 ( 6.036 0.000 0.000) 6.036 19.154 ( 2.865 0.000 0.000) 2.865 19.215 ( -9.499 0.000 0.000) 9.499 19.341 ( 26.498 0.000 0.000) 26.498 19.437 ( -0.183 0.000 0.000) 0.183 19.517 ( -7.132 0.000 0.000) 7.132 19.574 ( 13.524 0.000 0.000) 13.524 19.964 ( -18.282 0.000 0.000) 18.282 20.018 ( -0.705 0.000 0.000) 0.705 20.048 ( -3.056 0.000 0.000) 3.056 20.080 ( -36.648 0.000 0.000) 36.648 21.067 ( 5.754 0.000 0.000) 5.754 21.170 ( -4.423 0.000 0.000) 4.423 21.222 ( 2.973 0.000 0.000) 2.973 21.313 ( -2.881 0.000 0.000) 2.881 21.524 ( -0.503 0.000 0.000) 0.503 21.625 ( -15.069 0.000 0.000) 15.069 21.677 ( 0.930 0.000 0.000) 0.930 21.689 ( -0.313 0.000 0.000) 0.313 22.398 ( 0.725 0.000 0.000) 0.725 22.414 ( -3.519 0.000 0.000) 3.519 22.693 ( 0.276 0.000 0.000) 0.276 22.716 ( -1.919 0.000 0.000) 1.919 23.325 ( 7.236 0.000 0.000) 7.236 23.427 ( -2.045 0.000 0.000) 2.045 23.820 ( 15.817 0.000 0.000) 15.817 24.083 ( -11.051 0.000 0.000) 11.051 ======================= Grid point 6 (4/24) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 30.254 30.254 0.000) 42.786 1.391 ( 18.602 18.602 0.000) 26.308 1.437 ( 32.516 32.516 0.000) 45.985 1.515 ( 6.724 6.724 0.000) 9.509 1.977 ( 24.322 24.322 0.000) 34.396 2.137 ( 4.930 4.930 0.000) 6.973 2.279 ( 55.267 55.267 0.000) 78.159 2.739 ( -3.206 -3.206 0.000) 4.534 2.776 ( -9.886 -9.886 0.000) 13.981 2.951 ( 2.863 2.863 0.000) 4.048 3.174 ( -1.912 -1.912 0.000) 2.704 3.235 ( 0.011 0.011 0.000) 0.015 3.339 ( -0.305 -0.305 0.000) 0.431 3.343 ( -11.417 -11.417 0.000) 16.147 3.426 ( -5.877 -5.877 0.000) 8.311 3.446 ( -14.118 -14.118 0.000) 19.966 3.673 ( -3.297 -3.297 0.000) 4.662 3.885 ( -1.151 -1.151 0.000) 1.628 3.941 ( 3.963 3.963 0.000) 5.604 3.996 ( 4.303 4.303 0.000) 6.086 4.032 ( -0.777 -0.777 0.000) 1.099 4.063 ( 2.281 2.281 0.000) 3.226 4.106 ( -2.160 -2.160 0.000) 3.055 4.422 ( 5.850 5.850 0.000) 8.273 4.540 ( -6.489 -6.489 0.000) 9.177 4.712 ( -7.690 -7.690 0.000) 10.875 4.754 ( 6.459 6.459 0.000) 9.135 4.873 ( 5.442 5.442 0.000) 7.696 5.042 ( 4.391 4.391 0.000) 6.210 5.050 ( -9.243 -9.243 0.000) 13.072 5.364 ( 3.986 3.986 0.000) 5.637 5.424 ( -12.177 -12.177 0.000) 17.220 5.424 ( 0.638 0.638 0.000) 0.902 5.546 ( -9.208 -9.208 0.000) 13.022 5.654 ( 7.830 7.830 0.000) 11.073 5.678 ( -11.911 -11.911 0.000) 16.844 5.791 ( -6.566 -6.566 0.000) 9.286 5.825 ( -2.084 -2.084 0.000) 2.947 5.870 ( -10.472 -10.472 0.000) 14.809 5.897 ( -1.823 -1.823 0.000) 2.578 5.962 ( 1.754 1.754 0.000) 2.480 6.098 ( 2.104 2.104 0.000) 2.976 6.101 ( 4.072 4.072 0.000) 5.758 6.120 ( -14.746 -14.746 0.000) 20.854 6.210 ( 5.813 5.813 0.000) 8.221 6.445 ( -0.947 -0.947 0.000) 1.340 6.447 ( -2.583 -2.583 0.000) 3.653 6.568 ( 0.396 0.396 0.000) 0.559 6.568 ( 5.036 5.036 0.000) 7.122 6.677 ( 4.497 4.497 0.000) 6.360 6.686 ( 0.002 0.002 0.000) 0.003 6.700 ( -0.661 -0.661 0.000) 0.935 6.761 ( -0.871 -0.871 0.000) 1.232 6.818 ( 4.389 4.389 0.000) 6.207 6.821 ( 9.633 9.633 0.000) 13.623 6.937 ( 0.159 0.159 0.000) 0.225 6.950 ( 0.091 0.091 0.000) 0.129 7.055 ( 0.169 0.169 0.000) 0.240 7.076 ( -6.511 -6.511 0.000) 9.208 7.214 ( 4.601 4.601 0.000) 6.507 7.308 ( 3.209 3.209 0.000) 4.538 7.333 ( 5.638 5.638 0.000) 7.973 7.437 ( -0.998 -0.998 0.000) 1.411 7.483 ( 0.471 0.471 0.000) 0.666 7.497 ( -4.357 -4.357 0.000) 6.162 7.520 ( 5.858 5.858 0.000) 8.285 7.600 ( 0.420 0.420 0.000) 0.595 7.870 ( 4.249 4.249 0.000) 6.009 7.964 ( -3.863 -3.863 0.000) 5.463 7.972 ( -8.928 -8.928 0.000) 12.627 8.053 ( 0.751 0.751 0.000) 1.063 8.077 ( -2.832 -2.832 0.000) 4.006 8.126 ( 1.536 1.536 0.000) 2.172 8.161 ( -2.603 -2.603 0.000) 3.681 8.316 ( 1.714 1.714 0.000) 2.423 8.330 ( 2.431 2.431 0.000) 3.439 8.606 ( 0.868 0.868 0.000) 1.227 8.678 ( 10.458 10.458 0.000) 14.790 8.778 ( 4.022 4.022 0.000) 5.688 8.786 ( 6.808 6.808 0.000) 9.628 8.853 ( -2.182 -2.182 0.000) 3.086 8.886 ( 11.310 11.310 0.000) 15.995 8.980 ( 6.872 6.872 0.000) 9.718 9.053 ( 6.852 6.852 0.000) 9.690 9.077 ( 2.350 2.350 0.000) 3.324 9.170 ( 1.389 1.389 0.000) 1.965 9.198 ( 21.411 21.411 0.000) 30.280 9.205 ( 1.328 1.328 0.000) 1.878 9.322 ( 7.403 7.403 0.000) 10.469 9.394 ( -0.875 -0.875 0.000) 1.237 9.432 ( 0.711 0.711 0.000) 1.005 9.500 ( 4.020 4.020 0.000) 5.686 9.505 ( -7.370 -7.370 0.000) 10.422 9.659 ( -7.448 -7.448 0.000) 10.533 9.698 ( -7.210 -7.210 0.000) 10.197 9.759 ( -16.278 -16.278 0.000) 23.021 9.770 ( -0.754 -0.754 0.000) 1.067 9.891 ( -8.738 -8.738 0.000) 12.357 9.894 ( -10.235 -10.235 0.000) 14.474 10.155 ( 6.213 6.213 0.000) 8.786 10.220 ( -6.508 -6.508 0.000) 9.203 10.327 ( -0.101 -0.101 0.000) 0.142 10.357 ( 2.003 2.003 0.000) 2.832 10.473 ( 4.044 4.044 0.000) 5.718 10.478 ( -6.536 -6.536 0.000) 9.243 10.538 ( -0.003 -0.003 0.000) 0.005 10.629 ( -2.574 -2.574 0.000) 3.641 10.639 ( 2.025 2.025 0.000) 2.863 10.655 ( 5.621 5.621 0.000) 7.949 10.766 ( 3.213 3.213 0.000) 4.544 10.997 ( -0.462 -0.462 0.000) 0.654 11.121 ( -3.967 -3.967 0.000) 5.610 11.794 ( 0.284 0.284 0.000) 0.401 11.915 ( 5.490 5.490 0.000) 7.764 11.965 ( 21.465 21.465 0.000) 30.356 12.085 ( 2.822 2.822 0.000) 3.991 12.368 ( 3.466 3.466 0.000) 4.901 12.369 ( -0.771 -0.771 0.000) 1.090 12.469 ( 1.106 1.106 0.000) 1.564 12.513 ( 24.419 24.419 0.000) 34.533 12.570 ( -2.314 -2.314 0.000) 3.273 12.929 ( -26.273 -26.273 0.000) 37.155 13.065 ( -30.453 -30.453 0.000) 43.068 13.312 ( -23.641 -23.641 0.000) 33.433 13.520 ( -11.382 -11.382 0.000) 16.097 13.610 ( 2.217 2.217 0.000) 3.136 13.689 ( -26.236 -26.236 0.000) 37.104 13.766 ( -1.368 -1.368 0.000) 1.934 13.825 ( -34.400 -34.400 0.000) 48.649 13.990 ( -1.297 -1.297 0.000) 1.835 14.145 ( -1.584 -1.584 0.000) 2.241 14.396 ( -1.827 -1.827 0.000) 2.584 14.440 ( 3.910 3.910 0.000) 5.529 14.551 ( 6.684 6.684 0.000) 9.452 14.734 ( -11.041 -11.041 0.000) 15.614 14.779 ( -4.045 -4.045 0.000) 5.720 14.871 ( -0.641 -0.641 0.000) 0.906 14.921 ( 4.466 4.466 0.000) 6.315 15.082 ( -4.614 -4.614 0.000) 6.525 15.211 ( 1.095 1.095 0.000) 1.548 15.312 ( 5.666 5.666 0.000) 8.013 15.523 ( -7.559 -7.559 0.000) 10.689 15.867 ( -5.467 -5.467 0.000) 7.732 15.941 ( 21.624 21.624 0.000) 30.581 15.988 ( 5.141 5.141 0.000) 7.270 16.514 ( -2.283 -2.283 0.000) 3.228 16.627 ( 10.841 10.841 0.000) 15.331 16.644 ( 2.078 2.078 0.000) 2.938 16.650 ( -14.674 -14.674 0.000) 20.753 16.789 ( -1.945 -1.945 0.000) 2.751 17.025 ( 12.082 12.082 0.000) 17.086 17.036 ( 12.388 12.388 0.000) 17.519 17.150 ( 0.094 0.094 0.000) 0.133 17.336 ( -5.561 -5.561 0.000) 7.865 17.348 ( 13.412 13.412 0.000) 18.967 17.449 ( -5.630 -5.630 0.000) 7.962 17.530 ( 7.616 7.616 0.000) 10.770 17.742 ( 9.673 9.673 0.000) 13.679 17.768 ( 13.401 13.401 0.000) 18.952 17.776 ( 13.614 13.614 0.000) 19.253 17.831 ( 21.286 21.286 0.000) 30.103 18.195 ( -2.177 -2.177 0.000) 3.078 18.675 ( 11.496 11.496 0.000) 16.257 18.749 ( 5.084 5.084 0.000) 7.189 18.904 ( 2.535 2.535 0.000) 3.585 19.028 ( -7.532 -7.532 0.000) 10.651 19.128 ( 3.689 3.689 0.000) 5.217 19.174 ( 9.725 9.725 0.000) 13.754 19.317 ( -4.736 -4.736 0.000) 6.698 19.403 ( 8.077 8.077 0.000) 11.422 19.557 ( 3.850 3.850 0.000) 5.445 19.597 ( -5.263 -5.263 0.000) 7.443 20.004 ( 0.219 0.219 0.000) 0.309 20.080 ( -1.662 -1.662 0.000) 2.351 20.335 ( -9.884 -9.884 0.000) 13.978 20.623 ( -22.016 -22.016 0.000) 31.135 20.769 ( -12.490 -12.490 0.000) 17.664 21.037 ( 4.293 4.293 0.000) 6.071 21.151 ( -9.949 -9.949 0.000) 14.070 21.263 ( -1.900 -1.900 0.000) 2.687 21.483 ( -3.456 -3.456 0.000) 4.887 21.528 ( -0.408 -0.408 0.000) 0.577 21.861 ( 3.887 3.887 0.000) 5.496 22.250 ( -12.532 -12.532 0.000) 17.723 22.256 ( 11.246 11.246 0.000) 15.905 22.475 ( -11.187 -11.187 0.000) 15.821 22.484 ( -7.665 -7.665 0.000) 10.839 22.691 ( -3.133 -3.133 0.000) 4.431 23.448 ( 13.177 13.177 0.000) 18.635 23.484 ( 6.523 6.523 0.000) 9.225 23.520 ( 7.534 7.534 0.000) 10.655 24.211 ( -4.612 -4.612 0.000) 6.523 ======================= Grid point 7 (5/24) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 5.902 -5.777 0.000) 8.259 1.668 ( 6.275 -7.145 0.000) 9.509 1.909 ( 33.715 9.178 0.000) 34.942 2.104 ( 30.689 22.557 0.000) 38.087 2.247 ( 7.729 -0.596 0.000) 7.752 2.429 ( 17.565 9.422 0.000) 19.932 2.633 ( -5.928 4.419 0.000) 7.394 2.671 ( -6.183 3.360 0.000) 7.037 2.827 ( -27.635 14.127 0.000) 31.036 2.846 ( -23.630 9.507 0.000) 25.470 2.951 ( 1.710 8.168 0.000) 8.346 3.099 ( -15.077 2.745 0.000) 15.325 3.275 ( 15.552 7.460 0.000) 17.249 3.423 ( 6.668 -1.505 0.000) 6.835 3.548 ( -6.576 2.309 0.000) 6.970 3.570 ( 56.928 23.412 0.000) 61.555 3.623 ( -15.090 5.887 0.000) 16.198 3.666 ( 9.350 -7.298 0.000) 11.861 3.859 ( -7.988 4.134 0.000) 8.994 4.052 ( 9.284 2.283 0.000) 9.560 4.176 ( 4.239 7.514 0.000) 8.627 4.222 ( 5.542 -16.021 0.000) 16.953 4.233 ( 9.288 -5.164 0.000) 10.627 4.366 ( -9.840 -7.400 0.000) 12.312 4.457 ( -14.930 -5.881 0.000) 16.047 4.526 ( -4.355 0.537 0.000) 4.388 4.790 ( -27.545 6.314 0.000) 28.260 4.833 ( -9.566 -11.740 0.000) 15.144 4.987 ( 5.293 -1.299 0.000) 5.450 5.027 ( 6.499 -2.975 0.000) 7.147 5.131 ( 4.505 -3.296 0.000) 5.582 5.369 ( -8.394 -4.333 0.000) 9.446 5.402 ( -4.720 -3.712 0.000) 6.004 5.452 ( -7.010 8.109 0.000) 10.719 5.499 ( -1.013 -10.370 0.000) 10.419 5.568 ( -1.555 -7.071 0.000) 7.240 5.725 ( 2.487 -2.226 0.000) 3.337 5.816 ( -1.513 -5.730 0.000) 5.927 5.852 ( -4.813 -2.275 0.000) 5.324 5.868 ( -6.702 -12.788 0.000) 14.438 5.936 ( 10.284 -3.900 0.000) 10.999 6.059 ( 6.068 -0.304 0.000) 6.075 6.071 ( -1.409 5.770 0.000) 5.940 6.160 ( -2.294 -0.149 0.000) 2.298 6.337 ( 7.513 -2.706 0.000) 7.985 6.400 ( -4.704 -2.459 0.000) 5.307 6.405 ( -5.617 -3.337 0.000) 6.533 6.469 ( -5.885 -5.985 0.000) 8.393 6.603 ( 2.747 0.814 0.000) 2.865 6.686 ( -1.916 6.586 0.000) 6.859 6.742 ( 9.406 8.058 0.000) 12.386 6.823 ( 6.222 7.109 0.000) 9.447 6.860 ( 1.290 2.993 0.000) 3.259 6.888 ( 2.647 0.941 0.000) 2.809 6.903 ( -4.946 1.461 0.000) 5.157 6.904 ( 2.986 5.509 0.000) 6.266 6.963 ( -1.873 -0.552 0.000) 1.952 7.000 ( 1.078 -0.497 0.000) 1.187 7.083 ( 4.729 -4.696 0.000) 6.664 7.225 ( -6.214 3.738 0.000) 7.252 7.384 ( 2.654 1.417 0.000) 3.008 7.417 ( -0.652 -2.474 0.000) 2.559 7.452 ( 8.203 -5.397 0.000) 9.820 7.502 ( 2.073 -1.931 0.000) 2.833 7.504 ( -0.171 1.955 0.000) 1.962 7.651 ( 10.611 2.737 0.000) 10.958 7.681 ( 8.597 4.656 0.000) 9.777 7.726 ( -15.026 -5.566 0.000) 16.024 7.852 ( -7.097 0.329 0.000) 7.104 7.887 ( -6.242 4.606 0.000) 7.758 8.002 ( -4.245 3.581 0.000) 5.553 8.008 ( -3.901 10.848 0.000) 11.529 8.015 ( 0.253 7.492 0.000) 7.496 8.105 ( -3.935 1.446 0.000) 4.192 8.430 ( 10.101 -15.241 0.000) 18.284 8.538 ( 12.355 -9.572 0.000) 15.629 8.589 ( -5.442 -18.398 0.000) 19.186 8.793 ( -7.939 -13.803 0.000) 15.923 8.872 ( 6.968 0.284 0.000) 6.974 8.964 ( 3.559 3.308 0.000) 4.859 9.004 ( -2.494 -1.308 0.000) 2.817 9.065 ( 9.752 9.464 0.000) 13.589 9.082 ( 4.307 2.710 0.000) 5.089 9.083 ( 5.821 2.257 0.000) 6.244 9.149 ( 10.759 5.907 0.000) 12.273 9.158 ( 2.201 3.404 0.000) 4.053 9.244 ( 7.913 0.736 0.000) 7.947 9.337 ( -3.484 1.040 0.000) 3.636 9.338 ( -3.660 1.177 0.000) 3.844 9.355 ( -5.163 2.832 0.000) 5.889 9.382 ( 2.459 8.444 0.000) 8.795 9.468 ( -13.526 0.056 0.000) 13.526 9.507 ( 1.105 9.741 0.000) 9.803 9.548 ( -2.247 2.811 0.000) 3.599 9.601 ( -1.712 3.959 0.000) 4.313 9.673 ( 4.417 7.043 0.000) 8.313 9.780 ( -0.429 -1.966 0.000) 2.012 9.829 ( -5.953 8.582 0.000) 10.445 10.062 ( 4.567 10.964 0.000) 11.878 10.090 ( -20.265 13.918 0.000) 24.584 10.195 ( 17.724 14.380 0.000) 22.823 10.249 ( 3.601 -1.632 0.000) 3.953 10.254 ( 2.066 6.126 0.000) 6.465 10.400 ( 7.789 2.881 0.000) 8.305 10.549 ( 1.063 -3.024 0.000) 3.206 10.593 ( -3.702 -1.549 0.000) 4.013 10.676 ( 3.829 1.367 0.000) 4.066 10.709 ( 11.807 0.325 0.000) 11.811 10.726 ( -4.872 5.462 0.000) 7.319 10.908 ( 13.347 0.348 0.000) 13.351 10.928 ( 16.645 -6.381 0.000) 17.826 11.294 ( -32.663 19.646 0.000) 38.116 11.564 ( 18.194 -30.406 0.000) 35.434 12.010 ( -24.969 -3.146 0.000) 25.167 12.032 ( -18.827 -17.382 0.000) 25.624 12.108 ( -9.107 -7.901 0.000) 12.057 12.325 ( -0.036 -9.376 0.000) 9.376 12.351 ( 1.755 -0.146 0.000) 1.761 12.395 ( 0.695 -1.035 0.000) 1.247 12.459 ( -7.575 -2.847 0.000) 8.092 12.555 ( -12.089 -17.983 0.000) 21.669 12.756 ( -8.782 -7.050 0.000) 11.262 12.778 ( 2.871 -15.557 0.000) 15.820 12.981 ( -0.954 0.923 0.000) 1.327 13.070 ( 21.962 22.094 0.000) 31.153 13.217 ( -16.643 -13.231 0.000) 21.261 13.392 ( -9.592 -12.735 0.000) 15.943 13.671 ( -20.442 -0.551 0.000) 20.449 13.843 ( 0.974 -21.946 0.000) 21.968 13.905 ( -0.584 0.089 0.000) 0.591 14.240 ( 11.442 -2.519 0.000) 11.716 14.445 ( -5.844 1.851 0.000) 6.130 14.499 ( 7.828 -10.121 0.000) 12.795 14.578 ( -3.576 -8.046 0.000) 8.805 14.668 ( 3.981 6.515 0.000) 7.635 14.791 ( -7.192 4.389 0.000) 8.426 14.827 ( 9.594 2.907 0.000) 10.025 15.034 ( -8.017 0.827 0.000) 8.060 15.080 ( 9.493 -0.998 0.000) 9.545 15.235 ( -1.084 -7.647 0.000) 7.723 15.400 ( 2.893 -14.049 0.000) 14.344 15.547 ( 14.766 -5.935 0.000) 15.914 15.648 ( -11.719 -13.437 0.000) 17.830 15.896 ( -13.591 -6.971 0.000) 15.275 16.288 ( 6.734 21.309 0.000) 22.347 16.393 ( -7.067 12.248 0.000) 14.140 16.506 ( 9.258 4.980 0.000) 10.513 16.663 ( 0.516 -5.660 0.000) 5.684 16.673 ( -0.907 -1.607 0.000) 1.846 16.740 ( -7.224 9.791 0.000) 12.168 17.140 ( 2.452 2.791 0.000) 3.715 17.207 ( 0.573 11.231 0.000) 11.246 17.222 ( -1.522 -3.010 0.000) 3.373 17.256 ( 1.857 11.117 0.000) 11.271 17.384 ( 5.238 3.821 0.000) 6.484 17.548 ( -6.614 18.980 0.000) 20.099 17.576 ( 8.061 13.742 0.000) 15.931 17.669 ( -2.379 15.124 0.000) 15.310 17.939 ( 8.198 17.116 0.000) 18.979 18.089 ( -6.765 9.312 0.000) 11.510 18.361 ( 24.176 -4.580 0.000) 24.606 18.467 ( 25.977 4.615 0.000) 26.384 18.834 ( -9.152 -8.343 0.000) 12.384 18.850 ( 2.244 -0.652 0.000) 2.337 18.993 ( 13.745 1.145 0.000) 13.793 19.081 ( 17.064 -4.472 0.000) 17.640 19.183 ( -7.792 -2.248 0.000) 8.110 19.212 ( 3.182 4.374 0.000) 5.409 19.288 ( 0.986 3.052 0.000) 3.207 19.437 ( -11.488 -7.208 0.000) 13.562 19.619 ( 13.453 4.117 0.000) 14.069 19.674 ( 11.205 13.033 0.000) 17.187 19.968 ( -17.295 0.646 0.000) 17.307 20.020 ( -2.309 0.347 0.000) 2.335 20.042 ( -2.146 -0.681 0.000) 2.251 20.091 ( -27.377 0.040 0.000) 27.377 20.757 ( 6.165 -28.364 0.000) 29.026 20.944 ( -11.320 -24.613 0.000) 27.091 21.137 ( 5.000 0.729 0.000) 5.053 21.220 ( -3.342 -2.120 0.000) 3.958 21.475 ( 1.226 -1.598 0.000) 2.014 21.510 ( -1.654 -0.995 0.000) 1.930 21.829 ( -3.413 5.533 0.000) 6.501 21.895 ( -12.054 5.211 0.000) 13.132 22.341 ( -0.882 -12.390 0.000) 12.422 22.381 ( -3.302 -15.924 0.000) 16.263 22.515 ( 7.842 2.174 0.000) 8.138 22.624 ( -4.088 -1.347 0.000) 4.305 23.537 ( 2.930 15.192 0.000) 15.472 23.564 ( 1.061 10.113 0.000) 10.169 23.820 ( 15.073 0.001 0.000) 15.073 24.066 ( -10.053 -2.138 0.000) 10.278 ======================= Grid point 12 (6/24) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -5.489 -5.489 0.000) 7.762 1.504 ( -6.558 -6.558 0.000) 9.274 2.140 ( 10.638 10.638 0.000) 15.044 2.227 ( 0.225 0.225 0.000) 0.319 2.571 ( 18.210 18.210 0.000) 25.753 2.595 ( 6.918 6.918 0.000) 9.784 2.740 ( 2.041 2.041 0.000) 2.887 2.749 ( 6.550 6.550 0.000) 9.263 2.904 ( -1.331 -1.331 0.000) 1.882 2.992 ( -7.705 -7.705 0.000) 10.897 3.162 ( 4.922 4.922 0.000) 6.961 3.208 ( 8.811 8.811 0.000) 12.460 3.286 ( -1.717 -1.717 0.000) 2.428 3.467 ( 10.946 10.946 0.000) 15.480 3.476 ( -1.956 -1.956 0.000) 2.767 3.521 ( -3.930 -3.930 0.000) 5.558 3.853 ( -7.680 -7.680 0.000) 10.861 3.879 ( 1.851 1.851 0.000) 2.618 3.983 ( 3.403 3.403 0.000) 4.813 3.998 ( -2.034 -2.034 0.000) 2.876 4.005 ( -1.894 -1.894 0.000) 2.679 4.236 ( -14.912 -14.912 0.000) 21.088 4.322 ( 40.023 40.023 0.000) 56.602 4.374 ( 1.730 1.730 0.000) 2.446 4.429 ( 12.606 12.606 0.000) 17.827 4.531 ( -12.821 -12.821 0.000) 18.131 4.578 ( 1.378 1.378 0.000) 1.948 4.935 ( -4.529 -4.529 0.000) 6.405 5.013 ( 0.233 0.233 0.000) 0.329 5.055 ( 4.418 4.418 0.000) 6.248 5.125 ( -12.389 -12.389 0.000) 17.521 5.128 ( 0.333 0.333 0.000) 0.471 5.242 ( -4.630 -4.630 0.000) 6.547 5.404 ( -4.226 -4.226 0.000) 5.977 5.421 ( -6.961 -6.961 0.000) 9.844 5.445 ( 0.794 0.794 0.000) 1.123 5.592 ( -14.098 -14.098 0.000) 19.938 5.603 ( -11.718 -11.718 0.000) 16.572 5.725 ( 3.940 3.940 0.000) 5.572 5.813 ( -3.089 -3.089 0.000) 4.369 5.954 ( 4.530 4.530 0.000) 6.406 6.070 ( -6.294 -6.294 0.000) 8.901 6.141 ( 5.401 5.401 0.000) 7.638 6.174 ( 1.124 1.124 0.000) 1.590 6.257 ( 0.927 0.927 0.000) 1.312 6.322 ( -6.070 -6.070 0.000) 8.584 6.332 ( -4.475 -4.475 0.000) 6.328 6.333 ( -5.030 -5.030 0.000) 7.113 6.690 ( 6.244 6.244 0.000) 8.830 6.776 ( -1.129 -1.129 0.000) 1.597 6.818 ( 3.489 3.489 0.000) 4.935 6.874 ( 2.939 2.939 0.000) 4.157 6.884 ( -0.564 -0.564 0.000) 0.798 6.912 ( 0.003 0.003 0.000) 0.004 6.933 ( 0.174 0.174 0.000) 0.246 6.949 ( -0.906 -0.906 0.000) 1.281 7.038 ( 4.895 4.895 0.000) 6.923 7.069 ( 2.772 2.772 0.000) 3.920 7.143 ( 9.399 9.399 0.000) 13.292 7.285 ( -2.747 -2.747 0.000) 3.885 7.387 ( 1.420 1.420 0.000) 2.008 7.445 ( -0.651 -0.651 0.000) 0.921 7.445 ( 5.109 5.109 0.000) 7.225 7.447 ( -1.190 -1.190 0.000) 1.683 7.457 ( -0.690 -0.690 0.000) 0.976 7.582 ( -7.507 -7.507 0.000) 10.617 7.767 ( 8.631 8.631 0.000) 12.207 7.793 ( 4.334 4.334 0.000) 6.130 7.844 ( -1.148 -1.148 0.000) 1.623 7.919 ( -5.127 -5.127 0.000) 7.251 8.051 ( 1.782 1.782 0.000) 2.521 8.106 ( -0.101 -0.101 0.000) 0.142 8.120 ( 4.201 4.201 0.000) 5.941 8.174 ( 0.468 0.468 0.000) 0.662 8.213 ( -5.356 -5.356 0.000) 7.574 8.232 ( -11.754 -11.754 0.000) 16.623 8.434 ( 1.253 1.253 0.000) 1.773 8.559 ( -10.102 -10.102 0.000) 14.287 8.843 ( 0.629 0.629 0.000) 0.889 8.915 ( -5.672 -5.672 0.000) 8.021 9.061 ( 2.440 2.440 0.000) 3.450 9.066 ( -0.148 -0.148 0.000) 0.210 9.103 ( 3.884 3.884 0.000) 5.494 9.124 ( -0.861 -0.861 0.000) 1.218 9.152 ( -3.618 -3.618 0.000) 5.117 9.268 ( -8.201 -8.201 0.000) 11.598 9.269 ( 5.301 5.301 0.000) 7.496 9.337 ( 7.075 7.075 0.000) 10.005 9.351 ( -0.045 -0.045 0.000) 0.063 9.470 ( 2.839 2.839 0.000) 4.014 9.476 ( -2.753 -2.753 0.000) 3.893 9.517 ( 2.409 2.409 0.000) 3.407 9.618 ( -1.754 -1.754 0.000) 2.480 9.641 ( -1.471 -1.471 0.000) 2.080 9.642 ( 18.541 18.541 0.000) 26.221 9.856 ( 6.367 6.367 0.000) 9.005 10.107 ( 15.445 15.445 0.000) 21.842 10.197 ( 14.876 14.876 0.000) 21.038 10.204 ( 4.865 4.865 0.000) 6.881 10.297 ( 5.865 5.865 0.000) 8.294 10.350 ( 4.715 4.715 0.000) 6.668 10.446 ( 4.470 4.470 0.000) 6.321 10.468 ( 4.195 4.195 0.000) 5.933 10.472 ( 25.069 25.069 0.000) 35.452 10.505 ( -0.598 -0.598 0.000) 0.845 10.598 ( 5.037 5.037 0.000) 7.123 10.610 ( 4.385 4.385 0.000) 6.201 10.734 ( 3.148 3.148 0.000) 4.453 10.843 ( -7.830 -7.830 0.000) 11.073 10.941 ( -3.619 -3.619 0.000) 5.118 10.943 ( 9.559 9.559 0.000) 13.519 11.077 ( 10.344 10.344 0.000) 14.629 11.578 ( -23.799 -23.799 0.000) 33.656 11.665 ( -11.604 -11.604 0.000) 16.410 11.716 ( -27.195 -27.195 0.000) 38.460 11.824 ( -23.788 -23.788 0.000) 33.642 11.844 ( -12.618 -12.618 0.000) 17.845 12.081 ( -22.538 -22.538 0.000) 31.873 12.380 ( 0.549 0.549 0.000) 0.777 12.394 ( 0.264 0.264 0.000) 0.374 12.484 ( -5.513 -5.513 0.000) 7.797 12.509 ( -8.041 -8.041 0.000) 11.372 12.596 ( -1.944 -1.944 0.000) 2.749 12.685 ( -2.893 -2.893 0.000) 4.091 12.914 ( -13.573 -13.573 0.000) 19.196 12.986 ( -15.028 -15.028 0.000) 21.252 13.559 ( 19.287 19.287 0.000) 27.276 13.561 ( 15.870 15.870 0.000) 22.443 14.014 ( 1.224 1.224 0.000) 1.730 14.038 ( -0.098 -0.098 0.000) 0.139 14.385 ( 4.189 4.189 0.000) 5.924 14.405 ( 9.672 9.672 0.000) 13.678 14.496 ( -0.103 -0.103 0.000) 0.146 14.523 ( -1.701 -1.701 0.000) 2.405 14.814 ( 2.963 2.963 0.000) 4.190 14.828 ( 2.043 2.043 0.000) 2.889 14.842 ( -0.714 -0.714 0.000) 1.010 14.887 ( -5.078 -5.078 0.000) 7.181 15.155 ( 5.820 5.820 0.000) 8.231 15.168 ( -6.426 -6.426 0.000) 9.087 15.226 ( -0.366 -0.366 0.000) 0.517 15.301 ( -16.812 -16.812 0.000) 23.776 15.522 ( 3.259 3.259 0.000) 4.608 15.673 ( -11.305 -11.305 0.000) 15.988 16.422 ( -0.712 -0.712 0.000) 1.008 16.443 ( -2.380 -2.380 0.000) 3.366 16.589 ( -1.259 -1.259 0.000) 1.780 16.599 ( -2.225 -2.225 0.000) 3.146 16.780 ( 17.459 17.459 0.000) 24.690 16.947 ( 4.247 4.247 0.000) 6.006 17.062 ( -2.733 -2.733 0.000) 3.865 17.083 ( -4.842 -4.842 0.000) 6.847 17.291 ( -1.405 -1.405 0.000) 1.987 17.335 ( -1.434 -1.434 0.000) 2.028 17.676 ( 12.281 12.281 0.000) 17.369 17.760 ( 3.271 3.271 0.000) 4.627 17.877 ( 14.094 14.094 0.000) 19.932 18.065 ( 2.881 2.881 0.000) 4.074 18.245 ( 7.381 7.381 0.000) 10.438 18.250 ( 5.340 5.340 0.000) 7.551 18.321 ( 10.947 10.947 0.000) 15.482 18.615 ( -12.211 -12.211 0.000) 17.268 18.700 ( 16.886 16.886 0.000) 23.880 18.873 ( 1.056 1.056 0.000) 1.493 19.050 ( 2.972 2.972 0.000) 4.202 19.078 ( 6.436 6.436 0.000) 9.101 19.117 ( -3.801 -3.801 0.000) 5.376 19.258 ( -10.131 -10.131 0.000) 14.328 19.304 ( 3.356 3.356 0.000) 4.746 19.337 ( 0.151 0.151 0.000) 0.213 19.749 ( 10.094 10.094 0.000) 14.276 19.881 ( 8.948 8.948 0.000) 12.654 19.967 ( -4.567 -4.567 0.000) 6.459 20.023 ( -1.435 -1.435 0.000) 2.029 20.025 ( -0.916 -0.916 0.000) 1.296 20.037 ( -6.017 -6.017 0.000) 8.510 20.314 ( -8.671 -8.671 0.000) 12.263 20.481 ( -19.311 -19.311 0.000) 27.310 21.166 ( 1.623 1.623 0.000) 2.295 21.194 ( -1.245 -1.245 0.000) 1.760 21.472 ( 0.665 0.665 0.000) 0.940 21.490 ( -0.970 -0.970 0.000) 1.372 21.838 ( -3.263 -3.263 0.000) 4.614 21.864 ( -6.203 -6.203 0.000) 8.773 22.108 ( -5.698 -5.698 0.000) 8.058 22.109 ( -5.703 -5.703 0.000) 8.065 22.608 ( 3.455 3.455 0.000) 4.886 22.637 ( 0.222 0.222 0.000) 0.313 23.729 ( 6.043 6.043 0.000) 8.547 23.782 ( 4.349 4.349 0.000) 6.151 23.832 ( 5.499 5.499 0.000) 7.777 23.986 ( -6.270 -6.270 0.000) 8.867 ======================= Grid point 25 (7/24) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -0.000 0.000 43.612) 43.612 0.937 ( 0.000 0.000 43.612) 43.612 0.989 ( 0.000 0.000 12.228) 12.228 1.412 ( -0.000 -0.000 13.989) 13.989 1.412 ( -0.000 0.000 13.989) 13.989 1.668 ( 0.000 0.000 81.636) 81.636 2.099 ( 0.000 0.000 11.697) 11.697 2.975 ( 0.000 -0.000 12.280) 12.280 2.975 ( 0.000 0.000 12.280) 12.280 3.063 ( 0.000 0.000 -0.363) 0.363 3.063 ( 0.000 0.000 -0.363) 0.363 3.510 ( 0.000 0.000 10.563) 10.563 3.510 ( 0.000 0.000 10.563) 10.563 3.652 ( 0.000 0.000 -1.283) 1.283 3.664 ( -0.000 0.000 -8.731) 8.731 3.732 ( 0.000 0.000 -2.867) 2.867 3.732 ( 0.000 0.000 -2.867) 2.867 3.874 ( 0.000 0.000 2.789) 2.789 3.968 ( -0.000 0.000 -0.293) 0.293 3.968 ( 0.000 0.000 -0.293) 0.293 4.039 ( 0.000 0.000 -6.571) 6.571 4.148 ( 0.000 0.000 4.561) 4.561 4.148 ( -0.000 -0.000 4.561) 4.561 4.361 ( 0.000 0.000 4.349) 4.349 4.369 ( 0.000 -0.000 18.733) 18.733 4.612 ( 0.000 0.000 0.326) 0.326 4.710 ( 0.000 0.000 -8.052) 8.052 4.785 ( 0.000 0.000 -10.972) 10.972 5.065 ( 0.000 0.000 19.124) 19.124 5.237 ( 0.000 0.000 -16.241) 16.241 5.237 ( -0.000 0.000 -16.241) 16.241 5.272 ( 0.000 0.000 3.399) 3.399 5.514 ( 0.000 0.000 -19.850) 19.850 5.514 ( 0.000 0.000 -19.850) 19.850 5.612 ( -0.000 0.000 12.495) 12.495 5.626 ( 0.000 0.000 -2.423) 2.423 5.797 ( 0.000 -0.000 -10.894) 10.894 5.800 ( -0.000 0.000 -2.704) 2.704 5.878 ( -0.000 0.000 -13.157) 13.157 5.878 ( 0.000 0.000 -13.157) 13.157 5.969 ( 0.000 0.000 6.329) 6.329 5.993 ( 0.000 0.000 12.887) 12.887 6.295 ( -0.000 0.000 -4.034) 4.034 6.295 ( 0.000 0.000 -4.034) 4.034 6.389 ( 0.000 0.000 -9.093) 9.093 6.411 ( 0.000 0.000 -12.972) 12.972 6.411 ( -0.000 0.000 -12.972) 12.972 6.421 ( 0.000 0.000 -4.351) 4.351 6.552 ( 0.000 0.000 1.578) 1.578 6.558 ( 0.000 0.000 8.376) 8.376 6.558 ( 0.000 0.000 8.376) 8.376 6.716 ( -0.000 0.000 0.812) 0.812 6.716 ( 0.000 0.000 0.812) 0.812 6.751 ( 0.000 0.000 10.075) 10.075 6.883 ( 0.000 0.000 -2.158) 2.158 6.883 ( 0.000 0.000 -2.158) 2.158 7.036 ( 0.000 -0.000 -3.427) 3.427 7.065 ( 0.000 0.000 9.624) 9.624 7.065 ( 0.000 0.000 9.624) 9.624 7.215 ( 0.000 0.000 7.075) 7.075 7.237 ( 0.000 0.000 -2.000) 2.000 7.291 ( -0.000 -0.000 3.516) 3.516 7.455 ( -0.000 0.000 -0.614) 0.614 7.497 ( 0.000 0.000 2.056) 2.056 7.497 ( -0.000 -0.000 2.056) 2.056 7.647 ( -0.000 -0.000 7.220) 7.220 7.647 ( 0.000 0.000 7.220) 7.220 7.792 ( 0.000 0.000 0.272) 0.272 7.929 ( 0.000 -0.000 1.021) 1.021 7.929 ( 0.000 0.000 1.021) 1.021 8.048 ( 0.000 0.000 -2.312) 2.312 8.221 ( 0.000 0.000 -3.281) 3.281 8.221 ( 0.000 -0.000 -3.281) 3.281 8.318 ( 0.000 0.000 5.131) 5.131 8.384 ( 0.000 0.000 -6.390) 6.390 8.401 ( -0.000 -0.000 6.592) 6.592 8.401 ( 0.000 0.000 6.592) 6.592 8.478 ( -0.000 0.000 -8.760) 8.760 8.646 ( -0.000 -0.000 -1.999) 1.999 8.724 ( 0.000 0.000 15.706) 15.706 8.731 ( 0.000 0.000 10.338) 10.338 8.731 ( 0.000 0.000 10.338) 10.338 8.920 ( 0.000 0.000 3.881) 3.881 8.991 ( -0.000 -0.000 18.279) 18.279 9.046 ( 0.000 0.000 3.700) 3.700 9.046 ( 0.000 0.000 3.700) 3.700 9.113 ( -0.000 0.000 1.734) 1.734 9.113 ( 0.000 0.000 1.734) 1.734 9.194 ( -0.000 -0.000 10.021) 10.021 9.194 ( 0.000 0.000 10.021) 10.021 9.478 ( 0.000 0.000 -2.835) 2.835 9.504 ( 0.000 0.000 6.800) 6.800 9.773 ( 0.000 0.000 -33.249) 33.249 9.792 ( 0.000 0.000 -3.346) 3.346 9.803 ( -0.000 0.000 -10.681) 10.681 9.803 ( -0.000 0.000 -10.681) 10.681 9.854 ( 0.000 0.000 15.070) 15.070 9.900 ( 0.000 0.000 -0.866) 0.866 9.985 ( 0.000 0.000 -10.151) 10.151 9.985 ( 0.000 -0.000 -10.151) 10.151 9.996 ( -0.000 0.000 -21.130) 21.130 10.404 ( -0.000 -0.000 -8.476) 8.476 10.404 ( 0.000 0.000 -8.476) 8.476 10.534 ( 0.000 0.000 0.924) 0.924 10.534 ( 0.000 -0.000 0.924) 0.924 10.597 ( -0.000 0.000 0.345) 0.345 10.639 ( 0.000 0.000 5.250) 5.250 10.678 ( 0.000 0.000 -7.929) 7.929 10.678 ( 0.000 0.000 -7.929) 7.929 10.957 ( -0.000 -0.000 -0.336) 0.336 11.222 ( 0.000 0.000 11.226) 11.226 11.570 ( 0.000 0.000 12.987) 12.987 11.570 ( 0.000 0.000 12.987) 12.987 11.662 ( -0.000 0.000 44.564) 44.564 11.968 ( 0.000 0.000 -3.460) 3.460 11.972 ( 0.000 0.000 35.635) 35.635 12.125 ( 0.000 0.000 12.901) 12.901 12.125 ( 0.000 0.000 12.901) 12.901 12.381 ( 0.000 0.000 -1.059) 1.059 12.394 ( 0.000 0.000 1.284) 1.284 12.490 ( 0.000 0.000 -1.802) 1.802 13.311 ( -0.000 0.000 -25.462) 25.462 13.311 ( -0.000 -0.000 -25.462) 25.462 13.327 ( 0.000 0.000 -1.422) 1.422 13.377 ( 0.000 0.000 -34.046) 34.046 13.551 ( 0.000 0.000 -41.248) 41.248 13.888 ( -0.000 -0.000 1.293) 1.293 14.342 ( 0.000 0.000 16.645) 16.645 14.342 ( -0.000 -0.000 16.645) 16.645 14.373 ( 0.000 0.000 2.040) 2.040 14.421 ( 0.000 0.000 -0.652) 0.652 14.421 ( 0.000 0.000 -0.652) 0.652 14.655 ( 0.000 0.000 0.314) 0.314 14.655 ( -0.000 -0.000 0.314) 0.314 14.773 ( -0.000 -0.000 -2.425) 2.425 14.923 ( 0.000 0.000 0.429) 0.429 15.088 ( 0.000 0.000 0.215) 0.215 15.088 ( -0.000 -0.000 0.215) 0.215 15.220 ( 0.000 0.000 -2.558) 2.558 15.258 ( 0.000 0.000 15.509) 15.509 15.376 ( 0.000 0.000 19.867) 19.867 15.413 ( 0.000 0.000 -7.061) 7.061 15.413 ( 0.000 0.000 -7.061) 7.061 15.704 ( 0.000 0.000 3.180) 3.180 15.704 ( 0.000 0.000 3.180) 3.180 16.134 ( 0.000 0.000 -4.464) 4.464 16.232 ( -0.000 0.000 -5.731) 5.731 16.387 ( -0.000 -0.000 -47.218) 47.218 16.665 ( 0.000 0.000 -5.407) 5.407 16.729 ( 0.000 0.000 -15.928) 15.928 16.754 ( 0.000 0.000 -22.012) 22.012 16.754 ( 0.000 0.000 -22.012) 22.012 17.002 ( 0.000 0.000 -25.262) 25.262 17.039 ( 0.000 0.000 16.980) 16.980 17.197 ( 0.000 -0.000 5.441) 5.441 17.197 ( -0.000 -0.000 5.441) 5.441 17.361 ( 0.000 0.000 2.992) 2.992 17.361 ( 0.000 0.000 2.992) 2.992 17.769 ( 0.000 0.000 15.176) 15.176 17.769 ( 0.000 0.000 15.176) 15.176 17.852 ( 0.000 0.000 14.786) 14.786 18.053 ( 0.000 0.000 -22.053) 22.053 18.446 ( 0.000 0.000 1.880) 1.880 18.897 ( 0.000 0.000 16.216) 16.216 18.905 ( -0.000 0.000 3.998) 3.998 18.905 ( 0.000 0.000 3.998) 3.998 19.230 ( -0.000 -0.000 12.830) 12.830 19.236 ( -0.000 -0.000 1.865) 1.865 19.380 ( 0.000 0.000 1.925) 1.925 19.470 ( 0.000 0.000 -3.081) 3.081 19.470 ( 0.000 0.000 -3.081) 3.081 19.603 ( 0.000 0.000 -9.390) 9.390 19.656 ( -0.000 -0.000 -17.822) 17.822 20.194 ( 0.000 0.000 17.501) 17.501 20.917 ( 0.000 0.000 -0.452) 0.452 21.088 ( -0.000 -0.000 -10.732) 10.732 21.161 ( 0.000 0.000 6.276) 6.276 21.267 ( 0.000 0.000 -0.281) 0.281 21.267 ( 0.000 0.000 -0.281) 0.281 21.653 ( 0.000 0.000 1.087) 1.087 21.653 ( -0.000 0.000 1.087) 1.087 21.694 ( -0.000 0.000 0.211) 0.211 21.694 ( 0.000 0.000 0.211) 0.211 21.817 ( 0.000 0.000 20.602) 20.602 22.408 ( 0.000 0.000 -15.750) 15.750 22.408 ( 0.000 0.000 -15.750) 15.750 22.889 ( 0.000 0.000 -7.728) 7.728 22.991 ( 0.000 0.000 8.367) 8.367 22.991 ( 0.000 0.000 8.367) 8.367 23.244 ( -0.000 -0.000 3.457) 3.457 23.386 ( 0.000 0.000 8.791) 8.791 23.976 ( 0.000 0.000 -2.531) 2.531 ======================= Grid point 26 (8/24) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 23.807 0.000 16.343) 28.877 1.322 ( 30.416 0.000 18.367) 35.531 1.394 ( 26.985 0.000 37.999) 46.606 1.569 ( 15.673 0.000 17.249) 23.306 1.700 ( 33.243 0.000 5.762) 33.739 2.194 ( 7.933 0.000 11.538) 14.003 2.305 ( 53.950 0.000 50.862) 74.146 2.819 ( -15.979 0.000 -4.540) 16.612 2.966 ( -4.024 0.000 11.790) 12.457 3.046 ( 4.442 0.000 15.820) 16.432 3.161 ( 6.250 0.000 0.134) 6.251 3.365 ( -19.998 0.000 -3.712) 20.340 3.403 ( -10.604 0.000 5.292) 11.852 3.461 ( -19.292 0.000 7.419) 20.669 3.484 ( -1.717 0.000 10.520) 10.660 3.621 ( -20.092 0.000 8.257) 21.723 3.757 ( -6.452 0.000 -12.397) 13.975 3.820 ( -1.490 0.000 -3.032) 3.378 3.850 ( 8.443 0.000 2.070) 8.693 3.988 ( -6.176 0.000 4.636) 7.722 4.092 ( 8.761 0.000 3.152) 9.310 4.171 ( 2.744 0.000 1.980) 3.384 4.313 ( 15.499 0.000 5.549) 16.462 4.376 ( 3.240 0.000 14.505) 14.863 4.603 ( 15.286 0.000 -5.370) 16.202 4.702 ( 8.096 0.000 -6.396) 10.318 4.741 ( -1.827 0.000 -2.936) 3.458 4.858 ( -11.913 0.000 6.972) 13.804 4.903 ( 10.389 0.000 -9.283) 13.932 5.076 ( -17.240 0.000 -1.299) 17.289 5.305 ( 7.576 0.000 4.896) 9.020 5.362 ( 7.003 0.000 -22.255) 23.331 5.459 ( -8.428 0.000 -18.602) 20.422 5.549 ( -14.911 0.000 4.495) 15.574 5.594 ( 5.634 0.000 -11.001) 12.360 5.642 ( -7.936 0.000 -5.448) 9.626 5.700 ( -7.298 0.000 -12.070) 14.104 5.721 ( 9.150 0.000 7.829) 12.042 5.822 ( -4.902 0.000 -11.814) 12.790 5.862 ( -9.186 0.000 6.354) 11.169 5.961 ( 3.671 0.000 -4.864) 6.094 5.996 ( 0.274 0.000 3.759) 3.769 6.277 ( 0.360 0.000 -12.040) 12.045 6.278 ( -5.964 0.000 -10.641) 12.199 6.321 ( -9.245 0.000 -2.130) 9.487 6.328 ( -4.602 0.000 3.978) 6.083 6.381 ( 6.922 0.000 0.184) 6.925 6.429 ( -0.604 0.000 -5.981) 6.011 6.477 ( -8.829 0.000 -1.266) 8.920 6.526 ( 6.977 0.000 -5.236) 8.723 6.685 ( 3.313 0.000 -1.572) 3.666 6.739 ( 2.263 0.000 10.254) 10.501 6.792 ( -9.335 0.000 2.893) 9.773 6.822 ( 3.185 0.000 2.773) 4.223 6.835 ( 9.859 0.000 2.656) 10.211 6.908 ( 4.227 0.000 -6.430) 7.694 7.031 ( 4.281 0.000 5.694) 7.123 7.074 ( -2.392 0.000 8.631) 8.956 7.190 ( 4.632 0.000 1.005) 4.739 7.221 ( -3.795 0.000 4.037) 5.541 7.274 ( 5.311 0.000 2.923) 6.063 7.304 ( 3.145 0.000 -0.470) 3.180 7.437 ( 1.294 0.000 -0.827) 1.535 7.469 ( 2.408 0.000 -2.104) 3.197 7.489 ( 0.489 0.000 0.646) 0.810 7.598 ( -1.060 0.000 3.742) 3.889 7.627 ( -1.588 0.000 3.377) 3.732 7.842 ( 0.927 0.000 6.496) 6.562 7.947 ( -10.483 0.000 -2.991) 10.901 7.991 ( 2.196 0.000 1.404) 2.606 8.028 ( 2.016 0.000 1.478) 2.500 8.098 ( -9.672 0.000 2.319) 9.946 8.150 ( -5.031 0.000 -0.682) 5.077 8.187 ( -9.094 0.000 -2.520) 9.437 8.337 ( 5.276 0.000 8.874) 10.324 8.477 ( 11.066 0.000 -0.625) 11.083 8.542 ( 10.636 0.000 -1.862) 10.797 8.658 ( 10.669 0.000 2.813) 11.034 8.741 ( 10.411 0.000 0.618) 10.429 8.758 ( 4.242 0.000 4.556) 6.225 8.794 ( 6.715 0.000 8.633) 10.937 8.888 ( 7.744 0.000 1.790) 7.948 9.054 ( 0.702 0.000 5.447) 5.492 9.077 ( 18.715 0.000 11.574) 22.005 9.078 ( 3.302 0.000 4.978) 5.974 9.109 ( -2.953 0.000 4.971) 5.782 9.156 ( 2.224 0.000 8.513) 8.799 9.194 ( 4.053 0.000 11.248) 11.956 9.261 ( 5.865 0.000 -6.391) 8.674 9.355 ( 12.427 0.000 -1.477) 12.514 9.461 ( -5.574 0.000 -0.978) 5.659 9.475 ( 7.267 0.000 -0.017) 7.267 9.500 ( -6.416 0.000 -5.072) 8.179 9.651 ( -7.529 0.000 -1.138) 7.614 9.736 ( -7.901 0.000 -0.960) 7.959 9.753 ( -9.563 0.000 -3.460) 10.170 9.865 ( -2.076 0.000 0.131) 2.080 9.934 ( 3.367 0.000 -0.905) 3.486 9.977 ( -1.847 0.000 -2.040) 2.751 10.111 ( 4.744 0.000 -8.474) 9.711 10.112 ( 6.857 0.000 -6.865) 9.703 10.346 ( -8.042 0.000 -2.198) 8.337 10.389 ( -20.210 0.000 -3.526) 20.516 10.493 ( 1.584 0.000 -4.160) 4.451 10.501 ( 5.879 0.000 -9.006) 10.755 10.570 ( -0.613 0.000 0.070) 0.617 10.570 ( -7.875 0.000 3.505) 8.620 10.691 ( 2.175 0.000 -1.785) 2.814 10.750 ( 3.270 0.000 1.890) 3.777 10.788 ( 2.526 0.000 -7.965) 8.356 11.040 ( -19.165 0.000 23.615) 30.413 11.207 ( -15.806 0.000 19.666) 25.231 11.387 ( -3.146 0.000 -10.414) 10.879 11.988 ( 4.227 0.000 16.171) 16.714 11.996 ( 18.514 0.000 9.802) 20.949 12.021 ( 5.394 0.000 -3.256) 6.300 12.343 ( 3.668 0.000 -4.888) 6.111 12.379 ( -0.499 0.000 -0.636) 0.808 12.417 ( 1.811 0.000 0.565) 1.897 12.451 ( 8.177 0.000 -1.619) 8.336 12.683 ( -0.793 0.000 -3.016) 3.118 12.922 ( -3.016 0.000 -8.387) 8.913 12.961 ( -8.870 0.000 -8.941) 12.594 13.400 ( -21.874 0.000 -13.716) 25.819 13.459 ( 12.889 0.000 -0.693) 12.908 13.682 ( -32.033 0.000 8.498) 33.141 13.829 ( -55.937 0.000 4.531) 56.120 13.882 ( 16.307 0.000 -25.569) 30.326 14.129 ( -2.061 0.000 5.739) 6.098 14.187 ( -10.924 0.000 15.956) 19.337 14.396 ( 1.525 0.000 0.533) 1.616 14.477 ( 3.943 0.000 2.173) 4.502 14.514 ( 6.298 0.000 -0.305) 6.305 14.572 ( -7.865 0.000 1.362) 7.982 14.675 ( -11.742 0.000 -2.770) 12.064 14.865 ( 1.437 0.000 -5.660) 5.840 14.969 ( -2.009 0.000 1.408) 2.453 15.032 ( -5.239 0.000 0.571) 5.270 15.169 ( 3.482 0.000 -3.737) 5.108 15.288 ( 6.073 0.000 -8.892) 10.769 15.346 ( -2.571 0.000 -0.416) 2.605 15.439 ( 1.007 0.000 4.223) 4.341 15.585 ( 0.897 0.000 -6.129) 6.194 15.686 ( -0.195 0.000 4.580) 4.584 15.845 ( 10.283 0.000 0.744) 10.310 16.295 ( -3.943 0.000 -30.133) 30.389 16.355 ( -18.219 0.000 -12.515) 22.103 16.363 ( 2.114 0.000 -37.135) 37.195 16.449 ( 3.704 0.000 -9.203) 9.920 16.694 ( -5.072 0.000 -3.872) 6.381 16.980 ( 9.056 0.000 -2.233) 9.327 16.987 ( 14.912 0.000 -2.850) 15.182 17.094 ( 6.192 0.000 6.048) 8.656 17.188 ( 27.510 0.000 -10.601) 29.481 17.205 ( 0.197 0.000 4.863) 4.867 17.292 ( 5.770 0.000 1.247) 5.903 17.353 ( -0.467 0.000 2.627) 2.668 17.604 ( 14.764 0.000 0.777) 14.784 17.787 ( 1.901 0.000 12.656) 12.798 17.870 ( 5.904 0.000 11.348) 12.793 17.967 ( 25.864 0.000 10.963) 28.092 18.033 ( -2.346 0.000 -14.904) 15.088 18.574 ( 13.890 0.000 0.675) 13.907 18.910 ( 1.458 0.000 -0.140) 1.465 18.943 ( 4.812 0.000 12.042) 12.968 19.047 ( 12.753 0.000 5.507) 13.891 19.237 ( -1.527 0.000 5.694) 5.895 19.281 ( -6.720 0.000 6.638) 9.446 19.331 ( 7.063 0.000 3.183) 7.747 19.394 ( -3.198 0.000 -5.504) 6.365 19.436 ( -0.521 0.000 -0.719) 0.888 19.615 ( 0.016 0.000 -3.800) 3.800 19.796 ( 6.240 0.000 -14.764) 16.029 20.154 ( -4.027 0.000 16.028) 16.527 20.529 ( -33.628 0.000 5.131) 34.017 20.939 ( -31.146 0.000 5.533) 31.634 20.942 ( 2.689 0.000 -1.842) 3.260 21.168 ( -8.655 0.000 -1.054) 8.719 21.233 ( -3.411 0.000 -1.166) 3.605 21.483 ( 4.079 0.000 13.744) 14.337 21.573 ( -7.183 0.000 1.968) 7.447 21.664 ( 0.911 0.000 0.859) 1.252 21.694 ( -0.051 0.000 0.170) 0.178 22.027 ( -5.610 0.000 9.036) 10.636 22.232 ( 1.063 0.000 -10.991) 11.043 22.459 ( 5.113 0.000 -12.399) 13.412 22.653 ( -15.892 0.000 2.187) 16.041 22.933 ( -5.734 0.000 6.836) 8.922 23.149 ( 8.469 0.000 -2.805) 8.922 23.372 ( 5.512 0.000 -0.931) 5.590 23.560 ( 14.791 0.000 6.540) 16.173 24.106 ( 3.664 0.000 -8.138) 8.925 ======================= Grid point 27 (9/24) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 19.824 0.000 5.357) 20.535 1.891 ( 7.181 0.000 15.706) 17.270 1.964 ( 30.375 0.000 15.544) 34.121 1.993 ( 33.766 0.000 11.195) 35.574 2.268 ( 14.012 0.000 1.781) 14.124 2.281 ( 1.327 0.000 3.045) 3.322 2.605 ( -5.383 0.000 4.763) 7.188 2.786 ( -21.616 0.000 7.835) 22.992 2.866 ( -16.300 0.000 9.581) 18.907 2.948 ( -10.243 0.000 17.937) 20.656 2.964 ( -7.359 0.000 10.924) 13.172 3.171 ( -19.315 0.000 8.786) 21.220 3.333 ( 12.768 0.000 9.455) 15.888 3.422 ( 9.799 0.000 9.910) 13.936 3.484 ( 5.202 0.000 7.766) 9.347 3.583 ( 39.341 0.000 14.510) 41.932 3.620 ( -6.153 0.000 -1.948) 6.454 3.738 ( -3.735 0.000 -5.707) 6.820 3.819 ( -8.258 0.000 6.252) 10.358 4.092 ( 15.929 0.000 7.772) 17.723 4.179 ( -4.199 0.000 0.508) 4.230 4.269 ( 6.365 0.000 5.622) 8.492 4.476 ( -7.896 0.000 6.134) 9.998 4.535 ( -0.926 0.000 4.060) 4.164 4.646 ( 13.756 0.000 -2.417) 13.966 4.671 ( -7.794 0.000 14.239) 16.232 4.764 ( 1.753 0.000 -8.796) 8.969 4.789 ( -26.546 0.000 11.856) 29.073 4.956 ( 14.181 0.000 -9.810) 17.244 5.079 ( -10.293 0.000 -0.792) 10.324 5.083 ( 4.428 0.000 -11.186) 12.030 5.186 ( -14.114 0.000 -10.171) 17.397 5.411 ( 0.287 0.000 -10.703) 10.707 5.454 ( -1.409 0.000 4.712) 4.918 5.523 ( -3.002 0.000 -6.673) 7.317 5.563 ( 1.514 0.000 -16.262) 16.332 5.617 ( -12.083 0.000 -0.396) 12.090 5.656 ( -4.732 0.000 -7.571) 8.929 5.810 ( 8.700 0.000 -8.187) 11.947 5.954 ( 11.247 0.000 4.374) 12.068 5.995 ( -4.013 0.000 -4.831) 6.280 6.063 ( 2.722 0.000 2.917) 3.990 6.119 ( -6.026 0.000 -1.163) 6.137 6.227 ( -12.755 0.000 -7.054) 14.576 6.281 ( 9.084 0.000 -3.569) 9.760 6.288 ( 2.049 0.000 -6.439) 6.757 6.375 ( 0.025 0.000 -6.812) 6.812 6.458 ( 6.270 0.000 -8.707) 10.729 6.546 ( -14.771 0.000 -0.143) 14.772 6.587 ( 9.941 0.000 3.456) 10.524 6.591 ( -3.101 0.000 -8.080) 8.654 6.703 ( 4.915 0.000 -7.072) 8.612 6.722 ( -3.570 0.000 11.187) 11.743 6.892 ( -8.050 0.000 -0.025) 8.050 6.957 ( 7.411 0.000 4.455) 8.647 7.015 ( 1.318 0.000 3.837) 4.057 7.041 ( 2.483 0.000 -0.494) 2.532 7.051 ( -1.029 0.000 8.108) 8.173 7.243 ( 1.783 0.000 -1.411) 2.273 7.246 ( 8.805 0.000 2.357) 9.116 7.319 ( -2.746 0.000 -1.791) 3.278 7.335 ( 4.074 0.000 0.986) 4.192 7.453 ( -3.737 0.000 -2.514) 4.504 7.517 ( -5.912 0.000 -2.975) 6.618 7.611 ( 9.367 0.000 3.583) 10.029 7.650 ( 8.839 0.000 3.657) 9.565 7.677 ( 7.070 0.000 -1.058) 7.149 7.778 ( -3.227 0.000 0.850) 3.337 7.834 ( -1.363 0.000 4.616) 4.813 7.902 ( -7.658 0.000 3.635) 8.477 7.943 ( -7.907 0.000 7.091) 10.621 7.967 ( -8.664 0.000 4.685) 9.850 7.975 ( -2.734 0.000 4.501) 5.266 8.022 ( -6.736 0.000 -5.402) 8.635 8.692 ( 23.113 0.000 3.270) 23.343 8.750 ( 9.418 0.000 0.343) 9.425 8.786 ( 14.436 0.000 1.042) 14.474 8.852 ( 11.394 0.000 3.625) 11.957 8.854 ( 0.534 0.000 0.865) 1.016 8.881 ( 5.729 0.000 -1.429) 5.905 8.985 ( 1.799 0.000 -0.721) 1.938 8.997 ( -3.194 0.000 4.811) 5.775 9.047 ( -2.728 0.000 1.510) 3.118 9.083 ( 15.310 0.000 1.729) 15.408 9.105 ( -1.531 0.000 -0.220) 1.546 9.136 ( -2.743 0.000 2.498) 3.710 9.200 ( -2.877 0.000 -2.351) 3.715 9.221 ( 0.203 0.000 -3.333) 3.340 9.305 ( 0.513 0.000 -1.942) 2.008 9.366 ( -5.880 0.000 1.632) 6.103 9.381 ( -5.896 0.000 0.369) 5.907 9.467 ( -5.078 0.000 4.958) 7.097 9.568 ( -11.828 0.000 11.082) 16.208 9.585 ( -13.851 0.000 -0.076) 13.851 9.654 ( 1.845 0.000 3.309) 3.789 9.731 ( -2.197 0.000 12.915) 13.101 9.771 ( 5.908 0.000 17.543) 18.511 9.885 ( 3.281 0.000 -2.692) 4.243 9.956 ( -0.640 0.000 -1.026) 1.209 10.029 ( -9.496 0.000 6.973) 11.781 10.209 ( 20.689 0.000 8.434) 22.342 10.228 ( 1.591 0.000 0.563) 1.688 10.358 ( -12.698 0.000 13.968) 18.877 10.389 ( 9.412 0.000 1.612) 9.549 10.584 ( 0.992 0.000 0.455) 1.091 10.630 ( -3.465 0.000 -1.670) 3.847 10.636 ( 4.661 0.000 -2.309) 5.201 10.667 ( 15.326 0.000 -3.621) 15.748 10.711 ( -4.451 0.000 3.856) 5.889 10.903 ( 14.262 0.000 2.310) 14.448 10.983 ( 7.136 0.000 4.215) 8.288 11.176 ( -17.010 0.000 6.960) 18.379 11.417 ( 27.347 0.000 -33.849) 43.516 11.829 ( -29.855 0.000 -24.812) 38.820 11.974 ( -24.013 0.000 -28.551) 37.307 12.158 ( 7.609 0.000 -3.821) 8.515 12.160 ( -46.306 0.000 -8.766) 47.128 12.226 ( 10.899 0.000 -7.462) 13.209 12.296 ( -6.587 0.000 -9.074) 11.213 12.379 ( -3.033 0.000 -1.983) 3.624 12.428 ( 0.282 0.000 -0.926) 0.968 12.733 ( -30.290 0.000 -13.958) 33.351 13.030 ( 13.270 0.000 6.485) 14.769 13.234 ( 25.061 0.000 30.189) 39.236 13.336 ( -15.468 0.000 5.556) 16.436 13.453 ( 20.089 0.000 26.976) 33.634 13.730 ( -23.220 0.000 25.387) 34.404 13.863 ( 24.872 0.000 1.492) 24.917 13.894 ( -21.372 0.000 24.890) 32.806 14.273 ( 10.987 0.000 -14.881) 18.498 14.304 ( -18.388 0.000 2.260) 18.526 14.402 ( -2.256 0.000 -4.135) 4.711 14.571 ( 5.989 0.000 -1.757) 6.242 14.678 ( -0.748 0.000 -9.229) 9.260 14.683 ( 9.804 0.000 -2.879) 10.218 14.823 ( 5.314 0.000 -2.199) 5.751 14.885 ( -9.726 0.000 -2.011) 9.932 14.981 ( -4.559 0.000 -6.789) 8.178 15.312 ( 8.654 0.000 -12.435) 15.150 15.327 ( 1.442 0.000 -0.992) 1.750 15.360 ( 1.797 0.000 -12.583) 12.710 15.395 ( -4.500 0.000 0.157) 4.502 15.588 ( 4.448 0.000 -6.475) 7.856 15.772 ( 9.112 0.000 -0.714) 9.140 15.838 ( -13.993 0.000 -15.970) 21.233 16.018 ( -15.533 0.000 -9.326) 18.118 16.230 ( 3.616 0.000 -27.287) 27.526 16.324 ( -4.530 0.000 -35.083) 35.374 16.502 ( 3.983 0.000 -6.928) 7.991 16.595 ( -4.893 0.000 -1.673) 5.171 17.093 ( 4.234 0.000 10.072) 10.926 17.163 ( -2.507 0.000 7.404) 7.817 17.254 ( 10.753 0.000 5.222) 11.954 17.257 ( 6.352 0.000 -5.288) 8.265 17.339 ( -1.820 0.000 -0.050) 1.821 17.375 ( -0.181 0.000 -2.898) 2.904 17.464 ( 6.667 0.000 6.148) 9.069 17.613 ( -7.762 0.000 13.923) 15.940 17.850 ( 4.661 0.000 6.616) 8.093 17.955 ( -5.360 0.000 -2.163) 5.779 18.368 ( 30.712 0.000 -0.620) 30.718 18.538 ( 18.781 0.000 6.240) 19.790 18.965 ( 18.577 0.000 -3.158) 18.844 18.986 ( 6.258 0.000 -6.287) 8.870 19.029 ( 2.017 0.000 4.189) 4.649 19.086 ( -6.144 0.000 13.996) 15.285 19.132 ( -7.750 0.000 -6.130) 9.881 19.267 ( -4.024 0.000 -1.837) 4.424 19.397 ( 13.803 0.000 3.413) 14.219 19.493 ( 4.858 0.000 5.711) 7.498 19.553 ( 11.808 0.000 -1.745) 11.936 19.581 ( -3.485 0.000 2.631) 4.366 19.771 ( -7.693 0.000 -8.485) 11.453 20.007 ( -14.361 0.000 10.769) 17.951 20.130 ( -4.217 0.000 6.739) 7.949 20.291 ( -25.435 0.000 9.822) 27.266 21.024 ( 5.506 0.000 -3.482) 6.515 21.100 ( 1.091 0.000 -6.978) 7.063 21.140 ( -5.801 0.000 -2.919) 6.494 21.287 ( -16.878 0.000 -5.413) 17.725 21.622 ( 7.036 0.000 10.896) 12.970 21.681 ( 0.680 0.000 0.318) 0.751 21.690 ( -0.307 0.000 0.099) 0.323 21.783 ( -10.127 0.000 10.698) 14.732 22.350 ( 3.461 0.000 -2.803) 4.453 22.424 ( -6.352 0.000 -0.497) 6.371 22.600 ( 8.876 0.000 -4.865) 10.122 22.782 ( -9.154 0.000 2.280) 9.434 23.302 ( 7.439 0.000 -2.171) 7.750 23.406 ( -2.191 0.000 -1.713) 2.782 23.850 ( 13.453 0.000 2.591) 13.700 24.058 ( -7.335 0.000 -2.081) 7.624 ======================= Grid point 31 (10/24) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 13.066 13.066 4.137) 18.935 1.578 ( 15.907 15.907 14.422) 26.721 1.615 ( 21.542 21.542 30.772) 43.302 1.772 ( 23.274 23.274 25.225) 41.469 2.026 ( 27.935 27.935 6.442) 40.028 2.256 ( 4.263 4.263 11.513) 12.996 2.662 ( 31.385 31.385 31.825) 54.616 2.690 ( -9.993 -9.993 -3.335) 14.521 2.961 ( -1.832 -1.832 16.562) 16.764 3.020 ( 1.633 1.633 6.390) 6.794 3.235 ( 4.905 4.905 4.258) 8.140 3.248 ( -9.565 -9.565 -4.927) 14.396 3.261 ( -6.611 -6.611 5.687) 10.943 3.491 ( 0.983 0.983 7.456) 7.585 3.545 ( -11.332 -11.332 6.216) 17.189 3.576 ( 0.813 0.813 17.862) 17.899 3.713 ( -2.965 -2.965 1.924) 4.614 3.890 ( 5.397 5.397 -6.456) 9.997 3.931 ( 2.956 2.956 1.849) 4.572 4.010 ( 0.994 0.994 8.737) 8.849 4.049 ( 2.303 2.303 1.935) 3.788 4.089 ( -0.242 -0.242 -2.642) 2.664 4.234 ( -5.426 -5.426 11.797) 14.073 4.465 ( 7.412 7.412 3.399) 11.019 4.627 ( 5.143 5.143 -3.886) 8.246 4.696 ( -5.387 -5.387 -1.993) 7.875 4.705 ( -4.332 -4.332 3.557) 7.085 4.907 ( 3.914 3.914 4.974) 7.442 4.918 ( 0.137 0.137 -11.097) 11.099 5.028 ( -7.149 -7.149 -2.507) 10.416 5.239 ( -3.008 -3.008 -15.278) 15.859 5.322 ( -1.337 -1.337 -10.987) 11.149 5.367 ( -7.422 -7.422 -7.623) 12.972 5.521 ( -7.018 -7.018 -4.897) 11.067 5.566 ( -6.021 -6.021 3.774) 9.313 5.574 ( 4.364 4.364 -9.071) 10.972 5.767 ( -2.691 -2.691 -11.643) 12.249 5.787 ( 5.192 5.192 -2.393) 7.723 5.812 ( -7.649 -7.649 -4.918) 11.883 5.812 ( -0.087 -0.087 3.956) 3.958 5.869 ( -4.846 -4.846 -7.436) 10.112 6.009 ( -1.645 -1.645 1.324) 2.677 6.229 ( -6.000 -6.000 3.983) 9.374 6.257 ( 0.325 0.325 -0.181) 0.494 6.302 ( 1.270 1.270 -7.781) 7.986 6.324 ( -0.608 -0.608 -9.294) 9.334 6.419 ( 1.651 1.651 5.810) 6.261 6.429 ( 0.287 0.287 -2.756) 2.786 6.453 ( -1.555 -1.555 -0.919) 2.384 6.590 ( 5.029 5.029 -4.814) 8.588 6.591 ( 1.184 1.184 -10.030) 10.169 6.710 ( -6.397 -6.397 2.371) 9.353 6.792 ( 2.149 2.149 2.699) 4.064 6.844 ( 1.640 1.640 -5.421) 5.896 6.901 ( 3.974 3.974 4.404) 7.140 6.967 ( -1.293 -1.293 6.916) 7.153 7.052 ( 3.871 3.871 2.372) 5.966 7.078 ( 0.672 0.672 8.544) 8.597 7.207 ( -1.340 -1.340 8.900) 9.100 7.268 ( 3.278 3.278 -5.469) 7.169 7.313 ( 2.833 2.833 0.435) 4.030 7.363 ( 3.873 3.873 9.115) 10.634 7.403 ( 1.321 1.321 -6.998) 7.243 7.434 ( 0.264 0.264 0.039) 0.376 7.452 ( -0.790 -0.790 -5.669) 5.778 7.501 ( -4.105 -4.105 -2.420) 6.290 7.593 ( -0.086 -0.086 6.590) 6.591 7.937 ( 1.677 1.677 4.046) 4.690 7.959 ( -2.331 -2.331 -1.407) 3.585 7.972 ( -8.472 -8.472 0.451) 11.989 8.024 ( 3.478 3.478 2.731) 5.626 8.078 ( 1.441 1.441 0.528) 2.105 8.197 ( -4.485 -4.485 0.211) 6.346 8.254 ( 1.643 1.643 2.766) 3.612 8.339 ( 2.400 2.400 3.626) 4.967 8.370 ( 0.944 0.944 5.764) 5.916 8.609 ( 6.115 6.115 6.397) 10.757 8.750 ( 12.163 12.163 0.599) 17.211 8.803 ( 7.854 7.854 1.649) 11.229 8.878 ( 3.768 3.768 -0.594) 5.362 8.908 ( 4.172 4.172 12.020) 13.390 8.937 ( 6.094 6.094 -0.316) 8.624 8.994 ( 6.948 6.948 12.822) 16.154 9.061 ( -6.033 -6.033 -3.398) 9.184 9.137 ( 0.846 0.846 6.758) 6.863 9.169 ( 3.762 3.762 3.596) 6.422 9.220 ( 1.858 1.858 3.313) 4.229 9.310 ( 8.870 8.870 -0.640) 12.561 9.346 ( 7.624 7.624 8.281) 13.595 9.402 ( 0.025 0.025 0.508) 0.509 9.463 ( 6.067 6.067 1.757) 8.757 9.530 ( 7.630 7.630 6.226) 12.458 9.531 ( -0.248 -0.248 -5.639) 5.650 9.572 ( -8.071 -8.071 3.550) 11.953 9.669 ( 0.171 0.171 -3.781) 3.788 9.715 ( -6.983 -6.983 -11.043) 14.814 9.750 ( -6.058 -6.058 5.716) 10.300 9.891 ( -2.481 -2.481 13.607) 14.052 10.011 ( 1.725 1.725 -14.847) 15.046 10.079 ( 4.835 4.835 -9.734) 11.895 10.148 ( -5.022 -5.022 -6.122) 9.377 10.208 ( -0.307 -0.307 1.743) 1.797 10.319 ( -5.299 -5.299 -2.139) 7.794 10.358 ( -7.738 -7.738 6.704) 12.833 10.517 ( 0.294 0.294 -0.974) 1.059 10.565 ( -1.139 -1.139 0.623) 1.727 10.646 ( 2.920 2.920 -0.178) 4.134 10.678 ( -5.483 -5.483 3.676) 8.581 10.687 ( 1.915 1.915 0.755) 2.812 10.792 ( 3.268 3.268 1.853) 4.979 11.184 ( -6.168 -6.168 12.095) 14.913 11.299 ( 6.998 6.998 -5.235) 11.197 11.600 ( 4.078 4.078 -9.863) 11.426 11.627 ( 5.285 5.285 -0.174) 7.477 12.058 ( 3.320 3.320 -2.510) 5.324 12.118 ( 3.006 3.006 19.811) 20.262 12.178 ( -18.088 -18.088 -30.323) 39.671 12.376 ( -0.453 -0.453 0.032) 0.641 12.394 ( 0.649 0.649 1.731) 1.959 12.562 ( -1.364 -1.364 7.017) 7.278 12.748 ( 7.563 7.563 -3.697) 11.316 12.761 ( -0.076 -0.076 5.714) 5.715 13.177 ( -13.947 -13.947 -0.911) 19.745 13.270 ( -8.764 -8.764 -25.990) 28.794 13.438 ( -22.258 -22.258 7.341) 32.323 13.634 ( 9.333 9.333 -5.494) 14.297 13.775 ( -21.355 -21.355 3.702) 30.427 13.814 ( -24.049 -24.049 2.665) 34.114 13.895 ( -17.116 -17.116 2.627) 24.349 13.899 ( -6.394 -6.394 5.711) 10.695 14.019 ( -7.792 -7.792 5.381) 12.263 14.358 ( 0.144 0.144 -2.025) 2.036 14.566 ( 3.975 3.975 0.559) 5.649 14.567 ( 3.818 3.818 -2.633) 6.008 14.710 ( -1.579 -1.579 3.433) 4.095 14.742 ( -10.019 -10.019 -0.715) 14.187 14.889 ( 2.945 2.945 -2.720) 4.974 14.952 ( -2.090 -2.090 4.789) 5.628 15.031 ( -3.129 -3.129 -7.188) 8.441 15.232 ( 0.977 0.977 1.397) 1.964 15.235 ( 2.564 2.564 -11.656) 12.207 15.516 ( 3.971 3.971 8.076) 9.836 15.603 ( -11.786 -11.786 -22.086) 27.670 15.972 ( 12.735 12.735 -5.214) 18.749 15.976 ( 6.073 6.073 -2.122) 8.846 16.282 ( -3.174 -3.174 -38.717) 38.976 16.396 ( 0.751 0.751 -25.603) 25.625 16.475 ( 0.823 0.823 0.033) 1.165 16.614 ( 3.751 3.751 -9.431) 10.821 16.737 ( -5.378 -5.378 4.046) 8.614 16.958 ( 10.559 10.559 1.769) 15.036 17.100 ( 16.526 16.526 0.823) 23.386 17.188 ( -2.039 -2.039 -0.139) 2.887 17.249 ( 4.876 4.876 -1.056) 6.976 17.291 ( 13.401 13.401 -0.081) 18.953 17.438 ( 10.618 10.618 4.386) 15.643 17.549 ( 3.275 3.275 3.811) 5.998 17.622 ( 11.630 11.630 -6.596) 17.721 17.825 ( 3.928 3.928 9.578) 11.072 17.903 ( 11.058 11.058 5.123) 16.456 18.033 ( 11.362 11.362 12.101) 20.115 18.059 ( 2.570 2.570 -11.362) 11.929 18.678 ( 10.549 10.549 0.362) 14.923 18.906 ( 0.453 0.453 6.813) 6.843 19.048 ( 5.982 5.982 11.376) 14.177 19.068 ( 6.047 6.047 -1.047) 8.616 19.184 ( -7.721 -7.721 8.685) 13.952 19.265 ( 0.698 0.698 1.384) 1.700 19.346 ( -3.343 -3.343 -4.311) 6.398 19.400 ( 8.309 8.309 1.171) 11.809 19.523 ( -4.031 -4.031 -5.406) 7.857 19.569 ( 4.807 4.807 1.324) 6.926 19.844 ( 2.539 2.539 -10.430) 11.031 20.124 ( -2.965 -2.965 14.411) 15.009 20.470 ( -14.807 -14.807 7.225) 22.152 20.712 ( -12.866 -12.866 -3.411) 18.512 20.826 ( -21.489 -21.489 13.098) 33.092 20.986 ( 2.918 2.918 -3.616) 5.486 21.205 ( -11.061 -11.061 3.483) 16.026 21.274 ( -2.302 -2.302 0.315) 3.270 21.485 ( -5.066 -5.066 -0.779) 7.206 21.564 ( -3.074 -3.074 2.252) 4.897 21.902 ( 4.313 4.313 4.254) 7.436 22.132 ( -7.887 -7.887 -9.227) 14.475 22.303 ( -2.540 -2.540 -2.717) 4.504 22.331 ( 11.244 11.244 0.961) 15.931 22.617 ( -13.198 -13.198 6.072) 19.627 22.718 ( -3.984 -3.984 1.384) 5.802 23.398 ( 11.882 11.882 -4.864) 17.493 23.428 ( 5.297 5.297 -2.469) 7.887 23.624 ( 7.211 7.211 6.895) 12.310 24.116 ( -0.857 -0.857 -6.661) 6.770 ======================= Grid point 32 (11/24) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 11.228 -3.297 5.553) 12.953 1.821 ( 2.101 -6.296 14.175) 15.651 2.088 ( 21.920 11.922 16.271) 29.789 2.224 ( 10.877 14.628 8.464) 20.098 2.360 ( 20.265 13.041 12.721) 27.251 2.500 ( 13.633 13.721 6.315) 20.347 2.626 ( 1.158 2.576 3.846) 4.772 2.831 ( -5.321 -1.379 9.115) 10.645 2.899 ( -10.603 5.201 5.126) 12.874 2.951 ( -27.129 11.464 11.247) 31.526 2.977 ( -0.253 4.959 7.429) 8.935 3.168 ( -8.036 2.654 6.866) 10.898 3.359 ( 5.541 4.539 6.396) 9.603 3.486 ( 8.407 0.161 2.887) 8.891 3.630 ( -7.559 6.326 5.994) 11.536 3.662 ( 8.383 -4.822 2.638) 10.024 3.715 ( 2.857 8.629 9.791) 13.360 3.867 ( 0.168 15.955 6.424) 17.200 3.880 ( 19.336 12.392 19.380) 30.050 4.118 ( 13.453 -0.278 5.527) 14.546 4.170 ( 1.888 1.123 0.068) 2.198 4.218 ( 8.591 -7.323 -1.606) 11.402 4.302 ( 9.505 -11.904 5.544) 16.211 4.438 ( -15.373 -4.491 -1.221) 16.062 4.524 ( -8.944 -6.384 12.161) 16.391 4.644 ( 2.791 -1.568 9.958) 10.460 4.760 ( -8.985 -7.227 -4.233) 12.283 4.800 ( 2.478 0.024 -6.643) 7.090 4.938 ( -6.580 -4.992 -0.534) 8.277 5.002 ( -18.692 -1.510 2.044) 18.864 5.039 ( 5.390 0.752 -9.147) 10.643 5.159 ( -6.075 -2.891 -13.835) 15.384 5.398 ( 4.560 -5.720 -6.942) 10.085 5.449 ( -0.654 -1.373 -5.093) 5.315 5.487 ( 6.199 -8.625 -5.410) 11.919 5.544 ( -12.300 -5.466 -3.646) 13.945 5.584 ( -6.989 3.576 -11.218) 13.692 5.636 ( -6.355 1.452 -1.129) 6.616 5.773 ( 3.338 -6.216 -4.398) 8.314 5.902 ( -1.154 -11.767 -3.357) 12.291 5.926 ( 1.127 -3.734 -5.838) 7.021 5.986 ( 4.560 2.369 3.536) 6.238 6.135 ( -4.931 -2.037 -3.192) 6.217 6.181 ( -4.835 4.322 0.353) 6.495 6.316 ( 6.109 2.959 -1.727) 7.004 6.353 ( 0.303 0.233 -5.523) 5.536 6.424 ( -1.023 -1.051 -1.009) 1.780 6.477 ( 4.608 0.573 -8.676) 9.840 6.497 ( -4.567 -5.882 -0.467) 7.462 6.530 ( -5.924 -1.288 -5.039) 7.883 6.687 ( 9.656 0.979 -10.118) 14.020 6.725 ( 5.966 7.946 -0.138) 9.937 6.782 ( -0.477 7.224 1.715) 7.440 6.895 ( -3.854 -3.327 1.621) 5.343 6.982 ( 5.218 -2.225 2.505) 6.201 6.997 ( 2.921 -3.587 -2.399) 5.211 7.020 ( -2.001 -0.448 6.992) 7.286 7.098 ( -0.028 2.252 6.857) 7.218 7.142 ( -3.461 5.267 1.664) 6.518 7.223 ( -5.859 -0.569 3.922) 7.073 7.305 ( 0.289 1.388 -1.880) 2.355 7.383 ( -5.098 -3.406 -3.081) 6.861 7.445 ( 4.689 -0.347 -3.788) 6.038 7.471 ( 4.102 -1.089 -4.190) 5.964 7.576 ( 8.730 -1.405 1.063) 8.906 7.640 ( 12.503 -0.917 -0.490) 12.546 7.693 ( 5.907 5.169 6.503) 10.193 7.793 ( -6.686 -2.839 2.581) 7.709 7.825 ( -6.303 0.264 -1.797) 6.559 7.909 ( -7.399 1.807 0.968) 7.677 8.017 ( -4.495 3.463 2.917) 6.380 8.062 ( -3.726 4.680 2.090) 6.336 8.083 ( 1.042 8.062 4.221) 9.159 8.133 ( -8.704 12.088 8.982) 17.394 8.454 ( 12.715 -14.812 2.577) 19.690 8.596 ( 6.436 -10.451 3.786) 12.845 8.687 ( 1.588 -10.824 8.322) 13.745 8.841 ( -5.227 -5.056 5.870) 9.346 8.923 ( -0.494 3.569 -0.091) 3.604 8.955 ( -3.060 0.591 0.711) 3.196 9.004 ( 8.350 1.665 2.900) 8.994 9.054 ( 6.365 1.869 3.227) 7.377 9.083 ( 5.853 1.292 0.666) 6.030 9.138 ( 5.679 4.718 0.781) 7.424 9.180 ( 3.869 6.272 2.204) 7.692 9.207 ( 0.074 4.567 -2.116) 5.034 9.246 ( 4.066 6.611 3.103) 8.359 9.296 ( -1.927 -1.856 1.216) 2.939 9.326 ( -5.284 6.802 -1.278) 8.708 9.405 ( -0.169 2.319 2.937) 3.746 9.437 ( -0.435 6.965 2.450) 7.396 9.458 ( -2.876 3.320 -0.775) 4.461 9.511 ( -5.529 0.719 -5.148) 7.589 9.593 ( 8.251 6.153 6.034) 11.931 9.691 ( -5.536 0.862 13.652) 14.757 9.777 ( 7.035 0.419 -1.983) 7.321 9.793 ( -5.715 8.057 10.908) 14.716 9.872 ( -3.281 1.716 12.387) 12.929 9.935 ( -1.405 4.416 -2.863) 5.447 10.187 ( -8.265 10.550 1.711) 13.510 10.240 ( 8.081 -3.745 7.364) 11.557 10.256 ( 8.038 3.196 2.985) 9.151 10.374 ( 12.133 7.447 2.121) 14.393 10.429 ( 7.527 4.958 3.774) 9.771 10.517 ( 8.978 -7.824 -8.924) 14.882 10.575 ( 9.397 -5.557 -3.338) 11.416 10.616 ( 0.084 -3.962 -2.064) 4.468 10.686 ( 4.040 2.561 0.963) 4.879 10.765 ( -4.177 3.754 -2.878) 6.311 10.876 ( 4.153 3.036 4.777) 7.021 10.937 ( 11.318 -0.111 1.149) 11.377 11.230 ( -10.633 -2.466 -13.558) 17.406 11.538 ( -34.516 2.983 3.061) 34.780 11.686 ( -9.165 3.035 -17.307) 19.818 12.052 ( 9.506 -10.885 -3.177) 14.797 12.123 ( -4.310 -3.398 0.173) 5.491 12.215 ( 8.822 1.140 -11.657) 14.664 12.258 ( -14.384 8.125 -5.695) 17.474 12.400 ( -6.337 3.672 -5.070) 8.908 12.407 ( -1.247 4.459 -3.128) 5.588 12.470 ( -16.032 6.929 -11.352) 20.830 12.675 ( 3.851 -16.283 5.666) 17.665 12.778 ( -26.935 4.940 -17.447) 32.470 12.985 ( -18.787 -24.161 9.095) 31.928 13.075 ( 13.930 -20.636 18.743) 31.164 13.476 ( -3.347 -19.669 10.357) 22.479 13.497 ( -5.210 -31.490 10.056) 33.465 13.701 ( -9.481 -31.749 4.446) 33.431 13.924 ( 9.182 -20.049 -7.563) 23.312 14.016 ( 5.036 -1.539 2.615) 5.879 14.158 ( 13.190 8.219 -3.532) 15.938 14.394 ( -3.989 2.500 -2.200) 5.196 14.494 ( 1.320 -3.851 1.553) 4.357 14.620 ( 3.939 0.356 -6.658) 7.744 14.639 ( -6.301 1.259 5.176) 8.251 14.746 ( 0.586 0.547 -0.379) 0.886 14.846 ( -3.265 1.187 0.863) 3.579 14.929 ( -3.215 -3.274 -4.386) 6.347 15.073 ( 6.473 0.347 -2.307) 6.881 15.180 ( -2.793 3.736 -1.539) 4.912 15.306 ( 0.692 -2.446 -6.249) 6.746 15.388 ( -7.858 -11.449 -14.965) 20.415 15.681 ( 12.700 4.688 1.217) 13.592 15.922 ( -9.471 4.677 -4.001) 11.295 16.193 ( 7.081 16.403 -21.277) 27.783 16.246 ( 2.378 -3.014 -33.589) 33.807 16.322 ( -6.108 6.031 -9.556) 12.846 16.386 ( -6.707 12.925 -15.113) 20.987 16.631 ( 3.235 2.963 4.427) 6.232 16.702 ( -1.116 3.183 2.541) 4.223 17.123 ( 4.167 5.355 0.782) 6.830 17.159 ( -0.600 -0.366 -1.113) 1.316 17.293 ( 5.323 -1.311 7.060) 8.939 17.355 ( 7.060 10.574 1.340) 12.785 17.438 ( -6.419 -1.483 6.573) 9.306 17.452 ( -1.509 8.496 -5.098) 10.022 17.595 ( 4.270 18.639 6.021) 20.047 17.638 ( -1.647 20.890 2.235) 21.074 17.988 ( 3.459 12.085 1.558) 12.666 18.054 ( -2.186 7.866 -1.923) 8.387 18.388 ( 30.258 2.572 1.086) 30.387 18.534 ( 21.765 -0.166 5.327) 22.408 18.930 ( 2.995 -3.824 2.616) 5.517 18.976 ( 13.307 1.267 -1.397) 13.440 18.994 ( -8.143 -7.085 10.719) 15.212 19.119 ( 2.725 5.932 -0.061) 6.528 19.184 ( -6.730 3.259 -6.045) 9.616 19.248 ( 0.295 -1.579 -1.881) 2.474 19.292 ( 4.109 -3.466 6.110) 8.138 19.437 ( -4.351 -5.494 0.488) 7.025 19.613 ( 8.327 2.442 -0.285) 8.682 19.716 ( 13.929 10.319 3.188) 17.626 19.794 ( -9.338 2.914 -7.429) 12.284 20.027 ( -9.239 1.419 9.921) 13.630 20.132 ( -6.348 0.267 7.268) 9.654 20.280 ( -23.265 -1.513 9.054) 25.010 20.759 ( 7.046 -25.649 0.509) 26.604 20.977 ( -13.070 -22.553 2.345) 26.172 21.077 ( 5.462 0.495 -4.816) 7.299 21.196 ( -6.212 -1.415 -2.377) 6.800 21.439 ( 0.128 -4.265 -3.241) 5.358 21.486 ( -4.219 -3.426 -1.797) 5.724 21.868 ( -1.489 2.764 3.596) 4.774 21.944 ( -7.846 3.062 3.200) 9.009 22.328 ( 3.484 -12.583 -0.598) 13.070 22.412 ( -5.666 -10.391 1.979) 12.000 22.532 ( 7.119 6.064 2.659) 9.723 22.645 ( -4.845 -1.577 2.045) 5.490 23.494 ( 3.699 12.784 -3.859) 13.856 23.534 ( 0.741 11.000 -3.725) 11.637 23.839 ( 12.250 -1.057 2.043) 12.465 24.036 ( -7.354 -2.384 -2.363) 8.084 ======================= Grid point 37 (12/24) ======================= q-point: ( 0.40 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -1.468 -1.468 11.046) 11.240 1.671 ( -7.270 -7.270 14.466) 17.748 2.311 ( 5.254 5.254 13.791) 15.665 2.312 ( 2.179 2.179 7.539) 8.145 2.671 ( 8.157 8.157 7.294) 13.648 2.722 ( 13.247 13.247 13.841) 23.292 2.766 ( 9.338 9.338 6.592) 14.760 2.894 ( 4.616 4.616 11.038) 12.824 2.952 ( 1.947 1.947 6.714) 7.257 3.051 ( -6.854 -6.854 4.696) 10.771 3.262 ( 8.784 8.784 8.417) 15.005 3.266 ( 8.303 8.303 6.418) 13.381 3.439 ( 0.822 0.822 10.270) 10.335 3.475 ( 4.602 4.602 3.316) 7.304 3.584 ( -2.510 -2.510 10.056) 10.664 3.599 ( -1.777 -1.777 5.585) 6.124 3.886 ( -4.966 -4.966 3.522) 7.856 3.944 ( 1.051 1.051 6.151) 6.328 3.980 ( 0.459 0.459 -1.797) 1.911 4.057 ( -1.149 -1.149 6.006) 6.222 4.072 ( 0.656 0.656 5.987) 6.059 4.251 ( -14.203 -14.203 1.186) 20.120 4.355 ( 6.224 6.224 3.615) 9.516 4.445 ( 13.733 13.733 0.518) 19.429 4.486 ( -13.765 -13.765 -3.593) 19.796 4.615 ( 21.774 21.774 18.862) 36.111 4.638 ( 0.869 0.869 3.100) 3.335 4.786 ( 2.748 2.748 -8.619) 9.454 4.949 ( -0.262 -0.262 -16.632) 16.636 4.971 ( -4.697 -4.697 -8.948) 11.144 5.057 ( -1.521 -1.521 -4.070) 4.604 5.186 ( -6.344 -6.344 11.691) 14.737 5.187 ( -0.507 -0.507 -2.267) 2.378 5.321 ( -6.174 -6.174 -8.482) 12.173 5.421 ( -5.627 -5.627 0.223) 7.961 5.434 ( 1.378 1.378 -2.857) 3.458 5.526 ( -7.657 -7.657 -1.207) 10.895 5.605 ( -5.688 -5.688 -2.989) 8.582 5.704 ( 1.972 1.972 -4.706) 5.471 5.768 ( -3.569 -3.569 -4.852) 7.001 5.833 ( -0.699 -0.699 -6.330) 6.407 5.981 ( -11.972 -11.972 -0.379) 16.935 6.119 ( 6.352 6.352 1.283) 9.074 6.218 ( -0.353 -0.353 0.080) 0.506 6.299 ( -1.703 -1.703 -0.421) 2.446 6.343 ( -1.695 -1.695 -6.251) 6.695 6.372 ( -1.336 -1.336 3.768) 4.216 6.409 ( -3.807 -3.807 2.021) 5.750 6.501 ( 5.100 5.100 -10.463) 12.708 6.573 ( 1.385 1.385 -11.484) 11.650 6.678 ( 0.417 0.417 -10.959) 10.975 6.781 ( -6.144 -6.144 -2.559) 9.058 6.813 ( -1.993 -1.993 -2.553) 3.803 6.831 ( -0.538 -0.538 -3.620) 3.699 7.016 ( 6.311 6.311 -1.640) 9.075 7.033 ( 7.578 7.578 -6.201) 12.381 7.074 ( 2.739 2.739 8.513) 9.353 7.130 ( 1.696 1.696 1.313) 2.734 7.218 ( -1.154 -1.154 2.089) 2.651 7.267 ( -2.648 -2.648 -2.711) 4.623 7.321 ( 2.030 2.030 9.637) 10.056 7.385 ( -0.618 -0.618 3.209) 3.326 7.429 ( 1.468 1.468 -2.138) 2.981 7.450 ( 0.545 0.545 -1.837) 1.992 7.548 ( 4.416 4.416 0.022) 6.246 7.650 ( -4.150 -4.150 2.175) 6.259 7.737 ( 6.794 6.794 -3.199) 10.127 7.801 ( -1.904 -1.904 -4.177) 4.970 7.850 ( -1.010 -1.010 1.868) 2.352 7.878 ( -4.915 -4.915 -0.270) 6.956 8.071 ( 5.111 5.111 2.283) 7.580 8.140 ( 1.644 1.644 0.899) 2.493 8.205 ( 3.454 3.454 6.570) 8.187 8.241 ( -0.677 -0.677 8.775) 8.827 8.337 ( -0.992 -0.992 12.788) 12.864 8.407 ( -10.122 -10.122 12.406) 18.942 8.497 ( 3.075 3.075 6.125) 7.512 8.675 ( -10.567 -10.567 9.995) 17.978 8.956 ( 1.174 1.174 6.593) 6.799 8.967 ( 0.221 0.221 10.237) 10.241 9.069 ( 4.074 4.074 -4.005) 7.017 9.101 ( 0.264 0.264 -4.098) 4.115 9.115 ( 5.018 5.018 5.010) 8.686 9.192 ( -2.014 -2.014 5.586) 6.271 9.213 ( -0.828 -0.828 4.739) 4.882 9.238 ( 1.219 1.219 3.221) 3.653 9.277 ( 0.745 0.745 -3.895) 4.035 9.294 ( -1.383 -1.383 -6.758) 7.036 9.307 ( -4.018 -4.018 -2.018) 6.030 9.386 ( -10.526 -10.526 12.962) 19.739 9.474 ( 8.905 8.905 -8.900) 15.420 9.549 ( -0.901 -0.901 -6.124) 6.255 9.614 ( 5.067 5.067 2.162) 7.485 9.659 ( 2.199 2.199 2.889) 4.245 9.802 ( 8.360 8.360 18.375) 21.850 9.943 ( 5.294 5.294 10.849) 13.181 10.060 ( 5.966 5.966 -9.645) 12.814 10.141 ( 3.938 3.938 -0.872) 5.637 10.166 ( 13.541 13.541 -8.234) 20.845 10.223 ( 11.684 11.684 2.316) 16.685 10.248 ( 4.433 4.433 -7.739) 9.960 10.309 ( 3.352 3.352 -1.584) 4.998 10.441 ( 2.273 2.273 -1.534) 3.562 10.464 ( 5.858 5.858 -0.236) 8.288 10.499 ( -0.838 -0.838 -0.466) 1.274 10.573 ( 4.658 4.658 -2.011) 6.888 10.637 ( -10.582 -10.582 -14.742) 21.007 10.753 ( 2.977 2.977 1.522) 4.476 10.792 ( 21.953 21.953 9.670) 32.517 10.884 ( 8.330 8.330 -3.399) 12.261 11.089 ( 12.454 12.454 0.125) 17.612 11.207 ( -6.501 -6.501 12.242) 15.310 11.489 ( -4.383 -4.383 -0.885) 6.262 11.690 ( -23.329 -23.329 8.086) 33.968 11.824 ( -6.108 -6.108 2.143) 8.900 11.890 ( -17.797 -17.797 5.965) 25.865 11.955 ( -18.351 -18.351 3.821) 26.231 12.172 ( -26.191 -26.191 4.782) 37.347 12.409 ( -0.658 -0.658 0.895) 1.292 12.437 ( -6.338 -6.338 2.025) 9.189 12.483 ( -3.042 -3.042 3.924) 5.823 12.520 ( -8.348 -8.348 3.792) 12.400 12.640 ( 6.242 6.242 -7.306) 11.458 12.705 ( -6.132 -6.132 4.835) 9.929 12.887 ( 17.466 17.466 -30.498) 39.246 12.985 ( -3.344 -3.344 11.174) 12.133 13.205 ( -19.350 -19.350 19.841) 33.802 13.287 ( -5.523 -5.523 -33.291) 34.195 13.585 ( -2.259 -2.259 -35.460) 35.603 13.882 ( -16.747 -16.747 -25.517) 34.814 14.403 ( 9.516 9.516 -0.270) 13.461 14.477 ( 0.745 0.745 -2.358) 2.583 14.574 ( 12.050 12.050 11.785) 20.719 14.610 ( 2.024 2.024 -8.478) 8.949 14.720 ( -7.354 -7.354 -9.844) 14.320 14.743 ( 0.525 0.525 13.323) 13.343 14.824 ( 2.126 2.126 -0.866) 3.129 14.878 ( -1.848 -1.848 2.209) 3.422 15.163 ( 4.032 4.032 -0.100) 5.703 15.209 ( -2.252 -2.252 -2.060) 3.794 15.272 ( 0.695 0.695 5.954) 6.035 15.295 ( 0.060 0.060 4.466) 4.466 15.810 ( 8.426 8.426 13.612) 18.091 15.939 ( -2.719 -2.719 15.848) 16.308 16.168 ( -1.840 -1.840 -40.252) 40.336 16.219 ( -4.956 -4.956 -32.197) 32.951 16.497 ( 0.076 0.076 8.081) 8.082 16.562 ( -5.331 -5.331 11.628) 13.859 16.601 ( 13.775 13.775 -14.488) 24.277 16.741 ( 2.778 2.778 -19.375) 19.769 17.126 ( 0.305 0.305 -2.651) 2.685 17.196 ( -1.902 -1.902 11.884) 12.185 17.212 ( -1.484 -1.484 -9.213) 9.449 17.292 ( -7.930 -7.930 8.610) 14.139 17.551 ( 6.157 6.157 -7.889) 11.749 17.582 ( 3.633 3.633 -10.617) 11.795 17.982 ( 14.412 14.412 8.316) 22.012 18.127 ( 2.364 2.364 -2.659) 4.272 18.187 ( 10.867 10.867 -2.400) 15.554 18.245 ( 8.305 8.305 6.988) 13.667 18.469 ( 8.940 8.940 9.961) 16.095 18.689 ( 18.187 18.187 -2.605) 25.852 18.771 ( -13.303 -13.303 12.912) 22.818 18.915 ( -0.774 -0.774 3.088) 3.276 19.051 ( 6.297 6.297 -2.104) 9.150 19.156 ( -3.848 -3.848 -5.325) 7.614 19.200 ( -0.453 -0.453 -10.862) 10.881 19.240 ( -2.780 -2.780 -8.043) 8.953 19.276 ( 3.881 3.881 13.779) 14.832 19.354 ( -3.482 -3.482 11.557) 12.562 19.702 ( 7.657 7.657 -3.499) 11.380 19.837 ( -1.629 -1.629 -4.497) 5.053 19.913 ( 11.465 11.465 2.277) 16.373 20.043 ( 0.151 0.151 8.055) 8.058 20.116 ( -3.391 -3.391 8.880) 10.092 20.219 ( -9.420 -9.420 8.583) 15.848 20.328 ( -6.761 -6.761 1.829) 9.735 20.517 ( -19.407 -19.407 2.582) 27.567 21.112 ( 2.427 2.427 -4.498) 5.658 21.164 ( -2.513 -2.513 -3.351) 4.885 21.419 ( 1.357 1.357 -4.553) 4.941 21.461 ( -1.599 -1.599 -2.735) 3.549 21.829 ( -3.099 -3.099 -0.574) 4.420 21.884 ( -7.059 -7.059 1.065) 10.039 22.136 ( -2.948 -2.948 3.583) 5.497 22.178 ( -7.128 -7.128 4.973) 11.240 22.657 ( 3.751 3.751 4.941) 7.249 22.679 ( 1.120 1.120 4.324) 4.605 23.683 ( 7.151 7.151 -4.837) 11.211 23.749 ( 5.057 5.057 -7.987) 10.722 23.823 ( 2.735 2.735 3.253) 5.054 23.956 ( -6.009 -6.009 -1.928) 8.714 ======================= Grid point 50 (13/24) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 0.000 0.000 15.903) 15.903 1.622 ( 0.000 0.000 28.808) 28.808 1.622 ( 0.000 0.000 28.808) 28.808 1.960 ( 0.000 0.000 36.376) 36.376 1.960 ( 0.000 0.000 36.376) 36.376 2.406 ( 0.000 0.000 17.757) 17.757 3.013 ( 0.000 -0.000 -0.033) 0.033 3.013 ( 0.000 0.000 -0.033) 0.033 3.185 ( 0.000 0.000 70.127) 70.127 3.301 ( 0.000 0.000 11.904) 11.904 3.301 ( -0.000 -0.000 11.904) 11.904 3.311 ( 0.000 0.000 -22.472) 22.472 3.534 ( 0.000 0.000 -11.590) 11.590 3.534 ( -0.000 0.000 -11.590) 11.590 3.639 ( -0.000 0.000 0.455) 0.455 3.783 ( 0.000 0.000 9.797) 9.797 3.783 ( 0.000 0.000 9.797) 9.797 3.922 ( 0.000 -0.000 -5.041) 5.041 3.922 ( 0.000 0.000 -5.041) 5.041 3.938 ( -0.000 0.000 3.264) 3.264 4.031 ( -0.000 0.000 1.627) 1.627 4.322 ( 0.000 0.000 13.051) 13.051 4.322 ( 0.000 0.000 13.051) 13.051 4.467 ( 0.000 -0.000 5.458) 5.458 4.526 ( -0.000 -0.000 -10.181) 10.181 4.534 ( 0.000 0.000 -11.670) 11.670 4.630 ( 0.000 0.000 1.806) 1.806 4.636 ( 0.000 0.000 8.422) 8.422 4.796 ( 0.000 0.000 -18.448) 18.448 4.796 ( 0.000 0.000 -18.448) 18.448 5.226 ( 0.000 0.000 -14.892) 14.892 5.226 ( 0.000 0.000 -14.892) 14.892 5.228 ( 0.000 0.000 -4.982) 4.982 5.283 ( -0.000 -0.000 -2.262) 2.262 5.536 ( -0.000 0.000 -20.502) 20.502 5.536 ( 0.000 0.000 -20.502) 20.502 5.567 ( -0.000 -0.000 -11.263) 11.263 5.722 ( -0.000 -0.000 -4.806) 4.806 5.794 ( -0.000 0.000 2.295) 2.295 5.905 ( 0.000 0.000 24.393) 24.393 6.100 ( -0.000 0.000 -0.616) 0.616 6.111 ( 0.000 -0.000 5.722) 5.722 6.161 ( 0.000 0.000 -11.127) 11.127 6.161 ( -0.000 0.000 -11.127) 11.127 6.192 ( 0.000 0.000 -4.265) 4.265 6.192 ( 0.000 0.000 -4.265) 4.265 6.317 ( -0.000 -0.000 6.067) 6.067 6.331 ( 0.000 0.000 -2.858) 2.858 6.557 ( -0.000 0.000 -6.534) 6.534 6.557 ( 0.000 0.000 -6.534) 6.534 6.575 ( 0.000 0.000 -5.789) 5.789 6.723 ( 0.000 0.000 1.837) 1.837 6.723 ( 0.000 0.000 1.837) 1.837 6.908 ( 0.000 0.000 3.139) 3.139 6.908 ( 0.000 0.000 3.139) 3.139 6.920 ( 0.000 0.000 2.394) 2.394 6.983 ( 0.000 0.000 2.072) 2.072 7.273 ( -0.000 -0.000 7.458) 7.458 7.273 ( 0.000 0.000 7.458) 7.458 7.301 ( 0.000 0.000 -4.812) 4.812 7.329 ( -0.000 -0.000 14.436) 14.436 7.387 ( 0.000 0.000 9.110) 9.110 7.450 ( 0.000 0.000 1.461) 1.461 7.514 ( 0.000 0.000 1.169) 1.169 7.514 ( 0.000 0.000 1.169) 1.169 7.771 ( 0.000 -0.000 4.756) 4.756 7.771 ( -0.000 0.000 4.756) 4.756 7.803 ( 0.000 -0.000 1.032) 1.032 8.010 ( 0.000 -0.000 -0.977) 0.977 8.035 ( 0.000 0.000 7.529) 7.529 8.035 ( 0.000 0.000 7.529) 7.529 8.194 ( 0.000 0.000 1.782) 1.782 8.194 ( 0.000 0.000 1.782) 1.782 8.282 ( 0.000 0.000 -2.420) 2.420 8.317 ( 0.000 0.000 -6.175) 6.175 8.439 ( -0.000 0.000 5.236) 5.236 8.469 ( 0.000 0.000 -1.043) 1.043 8.469 ( -0.000 -0.000 -1.043) 1.043 8.596 ( 0.000 0.000 -2.879) 2.879 8.839 ( -0.000 -0.000 -4.172) 4.172 8.923 ( -0.000 0.000 6.740) 6.740 8.923 ( -0.000 -0.000 6.740) 6.740 9.130 ( 0.000 0.000 4.283) 4.283 9.130 ( 0.000 0.000 4.283) 4.283 9.181 ( -0.000 -0.000 -25.360) 25.360 9.223 ( 0.000 0.000 10.786) 10.786 9.223 ( -0.000 -0.000 10.786) 10.786 9.249 ( 0.000 0.000 23.408) 23.408 9.289 ( 0.000 0.000 -14.156) 14.156 9.367 ( 0.000 0.000 -3.156) 3.156 9.367 ( -0.000 0.000 -3.156) 3.156 9.372 ( 0.000 0.000 16.080) 16.080 9.601 ( -0.000 -0.000 2.906) 2.906 9.601 ( 0.000 0.000 2.906) 2.906 9.671 ( 0.000 0.000 1.016) 1.016 9.747 ( -0.000 -0.000 17.142) 17.142 9.771 ( 0.000 0.000 -2.065) 2.065 9.838 ( 0.000 0.000 -4.414) 4.414 9.838 ( 0.000 0.000 -4.414) 4.414 9.898 ( 0.000 0.000 5.149) 5.149 10.251 ( 0.000 0.000 -4.879) 4.879 10.251 ( 0.000 0.000 -4.879) 4.879 10.452 ( 0.000 0.000 39.997) 39.997 10.554 ( 0.000 0.000 0.792) 0.792 10.554 ( 0.000 0.000 0.792) 0.792 10.588 ( 0.000 0.000 -2.991) 2.991 10.588 ( -0.000 -0.000 -2.991) 2.991 10.612 ( 0.000 0.000 0.833) 0.833 10.755 ( 0.000 0.000 5.782) 5.782 10.949 ( 0.000 0.000 -0.416) 0.416 11.563 ( 0.000 0.000 23.591) 23.591 11.696 ( -0.000 -0.000 1.149) 1.149 11.696 ( 0.000 0.000 1.149) 1.149 11.885 ( -0.000 0.000 -4.539) 4.539 12.053 ( 0.000 0.000 -25.221) 25.221 12.053 ( -0.000 0.000 -25.221) 25.221 12.253 ( 0.000 0.000 -18.744) 18.744 12.359 ( 0.000 0.000 1.313) 1.313 12.426 ( 0.000 0.000 -2.504) 2.504 12.568 ( 0.000 0.000 44.967) 44.967 12.573 ( -0.000 0.000 -52.348) 52.348 12.792 ( -0.000 0.000 39.025) 39.025 12.793 ( -0.000 0.000 -15.274) 15.274 13.235 ( 0.000 0.000 21.195) 21.195 13.235 ( 0.000 0.000 21.195) 21.195 13.337 ( 0.000 0.000 -0.144) 0.144 13.962 ( 0.000 0.000 2.282) 2.282 14.324 ( 0.000 0.000 -4.383) 4.383 14.324 ( 0.000 0.000 -4.383) 4.383 14.371 ( 0.000 0.000 -4.114) 4.114 14.453 ( 0.000 0.000 -38.758) 38.758 14.637 ( 0.000 0.000 5.914) 5.914 14.637 ( 0.000 0.000 5.914) 5.914 14.696 ( 0.000 0.000 6.218) 6.218 14.696 ( 0.000 0.000 6.218) 6.218 14.859 ( 0.000 0.000 -9.671) 9.671 14.972 ( -0.000 0.000 -42.692) 42.692 15.095 ( -0.000 0.000 0.534) 0.534 15.095 ( 0.000 0.000 0.534) 0.534 15.162 ( 0.000 0.000 -2.178) 2.178 15.279 ( 0.000 0.000 -6.677) 6.677 15.279 ( -0.000 -0.000 -6.677) 6.677 15.511 ( 0.000 0.000 -23.888) 23.888 15.639 ( 0.000 -0.000 -11.092) 11.092 15.639 ( 0.000 0.000 -11.092) 11.092 15.771 ( 0.000 0.000 18.856) 18.856 16.043 ( 0.000 0.000 -3.300) 3.300 16.186 ( -0.000 0.000 -0.288) 0.288 16.354 ( -0.000 0.000 -14.413) 14.413 16.354 ( 0.000 0.000 -14.413) 14.413 16.517 ( 0.000 0.000 -21.430) 21.430 16.565 ( -0.000 0.000 -2.852) 2.852 16.807 ( -0.000 0.000 19.659) 19.659 17.325 ( 0.000 0.000 5.764) 5.764 17.325 ( 0.000 0.000 5.764) 5.764 17.384 ( -0.000 0.000 14.876) 14.876 17.482 ( 0.000 0.000 8.351) 8.351 17.482 ( -0.000 0.000 8.351) 8.351 17.565 ( 0.000 0.000 -25.598) 25.598 18.026 ( -0.000 -0.000 11.213) 11.213 18.026 ( 0.000 0.000 11.213) 11.213 18.097 ( 0.000 0.000 9.655) 9.655 18.486 ( 0.000 0.000 1.879) 1.879 18.894 ( -0.000 0.000 -14.688) 14.688 18.946 ( 0.000 0.000 -2.119) 2.119 18.946 ( 0.000 0.000 -2.119) 2.119 19.142 ( 0.000 0.000 -17.363) 17.363 19.293 ( 0.000 0.000 3.671) 3.671 19.389 ( 0.000 0.000 -10.470) 10.470 19.449 ( 0.000 0.000 2.747) 2.747 19.449 ( 0.000 0.000 2.747) 2.747 19.463 ( 0.000 0.000 9.636) 9.636 19.701 ( -0.000 0.000 14.788) 14.788 20.547 ( 0.000 0.000 12.069) 12.069 20.895 ( 0.000 0.000 -1.723) 1.723 20.925 ( 0.000 0.000 -2.652) 2.652 21.163 ( 0.000 0.000 -10.501) 10.501 21.163 ( 0.000 0.000 -10.501) 10.501 21.312 ( 0.000 -0.000 8.043) 8.043 21.685 ( 0.000 0.000 1.242) 1.242 21.685 ( -0.000 -0.000 1.242) 1.242 21.703 ( -0.000 -0.000 0.717) 0.717 21.703 ( 0.000 0.000 0.717) 0.717 22.210 ( 0.000 0.000 -2.892) 2.892 22.210 ( 0.000 0.000 -2.892) 2.892 22.222 ( 0.000 0.000 19.134) 19.134 22.693 ( 0.000 0.000 -10.977) 10.977 23.078 ( 0.000 0.000 0.911) 0.911 23.078 ( 0.000 0.000 0.911) 0.911 23.286 ( 0.000 0.000 -0.068) 0.068 23.591 ( 0.000 0.000 10.183) 10.183 23.923 ( -0.000 0.000 -2.125) 2.125 ======================= Grid point 51 (14/24) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 17.106 0.000 12.862) 21.402 1.808 ( 18.929 0.000 25.813) 32.009 1.956 ( 26.953 0.000 20.097) 33.621 2.106 ( 13.064 0.000 32.075) 34.633 2.184 ( 18.696 0.000 39.080) 43.322 2.501 ( 6.716 0.000 17.953) 19.168 2.762 ( -15.484 0.000 -0.921) 15.512 3.116 ( 8.707 0.000 1.864) 8.905 3.201 ( -9.241 0.000 3.629) 9.928 3.223 ( -7.962 0.000 10.734) 13.365 3.354 ( -1.774 0.000 -11.596) 11.731 3.396 ( -9.583 0.000 -5.478) 11.038 3.416 ( 5.703 0.000 29.752) 30.293 3.463 ( 15.240 0.000 14.870) 21.292 3.704 ( -2.277 0.000 11.938) 12.153 3.718 ( -9.299 0.000 10.624) 14.119 3.816 ( -13.026 0.000 5.806) 14.261 3.857 ( -5.926 0.000 4.888) 7.682 3.908 ( 16.292 0.000 5.864) 17.315 3.995 ( 6.788 0.000 -8.694) 11.030 4.059 ( 6.816 0.000 -0.903) 6.876 4.305 ( 0.825 0.000 10.134) 10.168 4.349 ( -4.228 0.000 -3.145) 5.270 4.516 ( 10.445 0.000 -1.374) 10.535 4.563 ( -1.691 0.000 -1.319) 2.145 4.630 ( 5.915 0.000 1.202) 6.036 4.662 ( 7.348 0.000 -1.489) 7.498 4.700 ( 9.790 0.000 -7.096) 12.092 4.802 ( -1.366 0.000 -4.533) 4.734 4.931 ( 8.664 0.000 -16.744) 18.853 5.018 ( -17.358 0.000 -9.741) 19.905 5.204 ( -5.217 0.000 -6.781) 8.555 5.274 ( 4.260 0.000 -12.038) 12.769 5.376 ( 1.030 0.000 -8.053) 8.119 5.454 ( -8.689 0.000 -10.378) 13.535 5.466 ( 3.739 0.000 -12.329) 12.884 5.545 ( -2.155 0.000 -15.077) 15.230 5.661 ( -0.018 0.000 -12.843) 12.843 5.788 ( -10.046 0.000 -2.190) 10.282 5.903 ( 7.470 0.000 -0.033) 7.470 5.972 ( -8.044 0.000 13.115) 15.385 6.009 ( -7.757 0.000 -1.486) 7.898 6.143 ( 1.094 0.000 -2.743) 2.953 6.195 ( -2.363 0.000 7.380) 7.749 6.228 ( -6.282 0.000 -5.204) 8.158 6.276 ( 2.521 0.000 -6.048) 6.552 6.324 ( 4.058 0.000 -2.376) 4.703 6.326 ( 1.063 0.000 -1.349) 1.717 6.465 ( -6.034 0.000 -2.943) 6.713 6.521 ( 2.102 0.000 -4.061) 4.573 6.627 ( 2.061 0.000 -5.190) 5.585 6.747 ( -7.104 0.000 -0.585) 7.128 6.770 ( 5.471 0.000 -0.588) 5.503 6.879 ( -1.419 0.000 1.062) 1.772 6.967 ( 3.940 0.000 7.182) 8.192 6.990 ( 13.691 0.000 6.747) 15.263 7.101 ( 8.020 0.000 2.685) 8.457 7.184 ( -5.829 0.000 -0.185) 5.832 7.197 ( -6.439 0.000 2.810) 7.026 7.273 ( -7.355 0.000 5.469) 9.166 7.281 ( -11.766 0.000 -2.713) 12.075 7.315 ( 0.446 0.000 -0.584) 0.734 7.479 ( -1.071 0.000 4.146) 4.282 7.544 ( 4.917 0.000 6.335) 8.019 7.559 ( 11.017 0.000 9.352) 14.451 7.642 ( -4.576 0.000 -0.852) 4.655 7.727 ( -1.751 0.000 7.918) 8.109 7.902 ( -9.963 0.000 -1.359) 10.055 7.946 ( 2.388 0.000 0.992) 2.586 8.016 ( -2.051 0.000 2.953) 3.595 8.066 ( -0.006 0.000 -0.664) 0.664 8.119 ( -6.886 0.000 -1.616) 7.073 8.174 ( -0.834 0.000 4.387) 4.465 8.205 ( -3.437 0.000 6.313) 7.188 8.407 ( 7.796 0.000 0.821) 7.839 8.488 ( 9.327 0.000 1.948) 9.528 8.581 ( 14.380 0.000 2.886) 14.667 8.693 ( 13.036 0.000 -0.606) 13.050 8.743 ( 12.278 0.000 -0.524) 12.289 8.864 ( 3.435 0.000 -3.378) 4.818 8.911 ( -0.836 0.000 7.048) 7.097 9.031 ( -1.381 0.000 13.224) 13.296 9.069 ( -4.977 0.000 -7.980) 9.405 9.136 ( 0.296 0.000 4.503) 4.513 9.137 ( -4.395 0.000 -4.727) 6.454 9.165 ( -2.074 0.000 7.817) 8.087 9.270 ( 16.993 0.000 3.888) 17.432 9.330 ( -4.440 0.000 7.839) 9.009 9.351 ( -1.468 0.000 0.624) 1.595 9.393 ( 3.908 0.000 0.030) 3.908 9.467 ( 23.619 0.000 7.795) 24.872 9.531 ( -0.750 0.000 8.984) 9.015 9.644 ( -0.692 0.000 3.280) 3.352 9.666 ( 8.429 0.000 -11.937) 14.613 9.695 ( 6.950 0.000 -7.086) 9.925 9.697 ( -6.262 0.000 -1.955) 6.560 9.788 ( 8.441 0.000 11.492) 14.259 9.861 ( 9.915 0.000 0.176) 9.917 9.942 ( 9.486 0.000 -5.165) 10.801 9.977 ( 4.439 0.000 5.195) 6.833 10.263 ( 1.830 0.000 -0.434) 1.881 10.309 ( 6.589 0.000 3.077) 7.272 10.365 ( -10.908 0.000 18.504) 21.479 10.387 ( -28.129 0.000 -0.476) 28.133 10.501 ( -5.075 0.000 10.853) 11.981 10.573 ( 0.872 0.000 2.699) 2.836 10.596 ( -0.954 0.000 0.380) 1.026 10.658 ( 1.892 0.000 -0.699) 2.017 10.680 ( 1.827 0.000 -1.622) 2.444 10.801 ( 3.850 0.000 3.287) 5.062 11.265 ( -21.592 0.000 6.929) 22.677 11.488 ( -16.453 0.000 0.226) 16.455 11.548 ( -26.772 0.000 -17.747) 32.120 11.921 ( -7.486 0.000 -7.994) 10.952 11.952 ( 5.913 0.000 -2.911) 6.591 12.083 ( 1.436 0.000 -5.052) 5.252 12.187 ( -16.322 0.000 21.303) 26.837 12.339 ( -1.594 0.000 4.116) 4.414 12.367 ( 0.270 0.000 -1.723) 1.744 12.506 ( -3.632 0.000 8.243) 9.008 12.677 ( 3.165 0.000 4.773) 5.727 12.910 ( 6.974 0.000 -5.254) 8.732 12.985 ( 28.283 0.000 -30.251) 41.413 13.266 ( -20.246 0.000 7.907) 21.736 13.392 ( 10.738 0.000 2.364) 10.995 13.610 ( 23.592 0.000 15.497) 28.226 13.833 ( -14.422 0.000 5.314) 15.370 13.895 ( -49.816 0.000 0.403) 49.818 14.153 ( -9.604 0.000 -1.884) 9.787 14.289 ( -7.960 0.000 -6.408) 10.219 14.386 ( 5.069 0.000 -2.773) 5.778 14.393 ( -10.687 0.000 -5.739) 12.131 14.547 ( 7.237 0.000 -28.118) 29.035 14.564 ( -7.152 0.000 2.577) 7.602 14.648 ( -5.121 0.000 7.400) 8.999 14.698 ( -4.702 0.000 -13.638) 14.426 14.964 ( -1.857 0.000 -9.220) 9.405 14.979 ( -1.588 0.000 -13.926) 14.017 15.045 ( -6.257 0.000 0.849) 6.314 15.188 ( 2.752 0.000 -17.575) 17.789 15.249 ( -11.162 0.000 -8.368) 13.950 15.267 ( 0.463 0.000 -4.262) 4.288 15.486 ( -2.499 0.000 -21.454) 21.599 15.544 ( -6.114 0.000 -2.171) 6.488 15.649 ( 4.795 0.000 -7.031) 8.510 15.805 ( 1.158 0.000 11.230) 11.289 15.987 ( -4.083 0.000 -11.052) 11.782 16.153 ( -12.762 0.000 -5.356) 13.840 16.357 ( 5.910 0.000 -4.639) 7.514 16.637 ( 4.202 0.000 -2.998) 5.162 16.804 ( 16.219 0.000 -8.113) 18.135 16.925 ( 23.615 0.000 -7.014) 24.634 17.153 ( 27.086 0.000 14.826) 30.878 17.281 ( -2.708 0.000 0.787) 2.820 17.347 ( -3.157 0.000 11.559) 11.983 17.472 ( -2.022 0.000 5.775) 6.119 17.483 ( 12.783 0.000 11.938) 17.491 17.542 ( 21.817 0.000 -5.682) 22.545 17.666 ( 8.441 0.000 -14.723) 16.971 18.017 ( -1.056 0.000 7.961) 8.030 18.132 ( 8.831 0.000 11.999) 14.898 18.171 ( 9.850 0.000 9.679) 13.810 18.590 ( 9.460 0.000 0.503) 9.473 18.917 ( 1.724 0.000 -13.409) 13.519 18.921 ( -1.515 0.000 -1.517) 2.144 19.042 ( 8.113 0.000 -6.456) 10.369 19.168 ( 5.848 0.000 -7.999) 9.909 19.260 ( -9.928 0.000 1.947) 10.117 19.286 ( 1.572 0.000 -2.503) 2.956 19.464 ( 4.008 0.000 -3.633) 5.410 19.505 ( 3.211 0.000 4.846) 5.813 19.559 ( 3.598 0.000 2.516) 4.391 19.759 ( 2.550 0.000 10.540) 10.844 20.482 ( -8.864 0.000 9.084) 12.692 20.635 ( -19.789 0.000 10.274) 22.297 20.904 ( 1.431 0.000 -1.760) 2.269 21.018 ( -14.882 0.000 3.563) 15.302 21.119 ( -20.381 0.000 -3.310) 20.649 21.146 ( -2.129 0.000 -7.533) 7.828 21.495 ( -11.925 0.000 -7.087) 13.872 21.686 ( 0.065 0.000 0.905) 0.907 21.699 ( -0.307 0.000 0.368) 0.479 21.776 ( 4.907 0.000 10.559) 11.643 22.032 ( -9.553 0.000 -1.497) 9.670 22.299 ( 8.748 0.000 -2.981) 9.242 22.315 ( 4.377 0.000 13.097) 13.809 22.631 ( -12.159 0.000 -3.640) 12.692 23.001 ( -7.732 0.000 0.387) 7.742 23.083 ( 5.817 0.000 -3.688) 6.887 23.355 ( 4.106 0.000 -1.563) 4.394 23.701 ( 9.662 0.000 6.663) 11.736 23.998 ( 4.688 0.000 -2.907) 5.516 ======================= Grid point 52 (15/24) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 19.058 0.000 9.554) 21.318 2.199 ( -12.538 0.000 9.397) 15.669 2.271 ( 21.461 0.000 18.731) 28.486 2.405 ( 16.093 0.000 24.655) 29.442 2.467 ( 2.628 0.000 15.989) 16.204 2.533 ( 9.740 0.000 26.561) 28.290 2.788 ( 8.880 0.000 14.233) 16.776 3.007 ( 0.727 0.000 7.692) 7.727 3.019 ( -10.645 0.000 13.748) 17.387 3.186 ( -5.572 0.000 8.233) 9.941 3.281 ( -15.070 0.000 11.642) 19.043 3.324 ( -0.411 0.000 -8.128) 8.138 3.403 ( -11.492 0.000 5.954) 12.943 3.418 ( 11.785 0.000 3.149) 12.198 3.588 ( -15.700 0.000 0.172) 15.701 3.613 ( -5.526 0.000 7.793) 9.554 3.848 ( 7.075 0.000 11.513) 13.513 3.935 ( 22.617 0.000 12.066) 25.634 4.028 ( -8.981 0.000 11.521) 14.608 4.146 ( 6.297 0.000 -3.282) 7.101 4.327 ( 3.941 0.000 -0.087) 3.942 4.382 ( 18.025 0.000 16.536) 24.461 4.401 ( 10.042 0.000 -20.644) 22.957 4.532 ( -13.410 0.000 0.584) 13.422 4.597 ( -6.192 0.000 -13.641) 14.981 4.610 ( 5.594 0.000 0.883) 5.663 4.784 ( 10.175 0.000 -5.581) 11.605 4.785 ( 2.305 0.000 -7.218) 7.577 4.887 ( -1.135 0.000 -7.120) 7.209 4.887 ( 3.841 0.000 -4.588) 5.984 5.022 ( -4.104 0.000 14.276) 14.855 5.057 ( 5.338 0.000 -16.770) 17.599 5.184 ( -6.942 0.000 -15.767) 17.228 5.373 ( 3.229 0.000 -8.064) 8.687 5.402 ( -28.833 0.000 16.783) 33.362 5.520 ( 7.839 0.000 -13.192) 15.346 5.557 ( 5.849 0.000 -8.696) 10.480 5.599 ( -15.632 0.000 -0.200) 15.633 5.668 ( 10.855 0.000 0.121) 10.856 5.808 ( 6.110 0.000 -9.241) 11.078 5.845 ( -8.648 0.000 -1.785) 8.831 5.980 ( -6.821 0.000 -12.510) 14.249 6.088 ( -6.315 0.000 -2.796) 6.906 6.135 ( -12.465 0.000 -1.681) 12.578 6.214 ( 7.292 0.000 -1.648) 7.476 6.256 ( 9.511 0.000 0.595) 9.529 6.348 ( -2.108 0.000 -3.754) 4.305 6.425 ( 13.034 0.000 9.748) 16.277 6.464 ( -7.883 0.000 -4.504) 9.079 6.578 ( 7.432 0.000 -4.181) 8.527 6.600 ( -4.858 0.000 4.541) 6.650 6.660 ( 5.690 0.000 -0.242) 5.695 6.825 ( -6.998 0.000 -2.626) 7.474 6.899 ( -19.280 0.000 1.713) 19.356 6.944 ( 9.612 0.000 -4.512) 10.618 7.000 ( -2.769 0.000 -0.077) 2.770 7.063 ( -0.568 0.000 0.516) 0.767 7.067 ( -6.046 0.000 -3.278) 6.877 7.212 ( 6.262 0.000 -3.302) 7.080 7.295 ( 10.705 0.000 5.758) 12.156 7.342 ( 7.110 0.000 1.769) 7.327 7.364 ( 3.698 0.000 2.305) 4.358 7.414 ( -6.945 0.000 -3.123) 7.615 7.507 ( -7.014 0.000 1.118) 7.102 7.687 ( -0.513 0.000 7.260) 7.278 7.733 ( 7.916 0.000 3.629) 8.708 7.749 ( 1.097 0.000 3.993) 4.141 7.784 ( -0.085 0.000 -0.769) 0.773 7.846 ( 0.295 0.000 3.491) 3.504 7.977 ( -5.268 0.000 2.628) 5.887 8.003 ( -3.466 0.000 -0.758) 3.548 8.060 ( -8.260 0.000 3.405) 8.935 8.078 ( 0.369 0.000 5.093) 5.106 8.113 ( -3.919 0.000 9.374) 10.160 8.656 ( 12.430 0.000 -0.195) 12.431 8.806 ( 18.906 0.000 1.591) 18.973 8.809 ( -3.195 0.000 0.562) 3.244 8.874 ( 4.620 0.000 3.078) 5.551 8.927 ( 10.250 0.000 4.133) 11.052 8.960 ( 5.334 0.000 1.634) 5.578 8.998 ( -0.200 0.000 2.378) 2.387 9.011 ( 8.139 0.000 5.203) 9.660 9.109 ( 7.725 0.000 0.028) 7.725 9.141 ( -3.561 0.000 4.733) 5.923 9.146 ( 7.851 0.000 3.480) 8.587 9.179 ( 0.415 0.000 5.057) 5.074 9.193 ( -3.738 0.000 2.214) 4.344 9.249 ( -0.724 0.000 -1.110) 1.325 9.296 ( 1.628 0.000 4.991) 5.250 9.423 ( -12.654 0.000 2.322) 12.865 9.477 ( -9.744 0.000 6.539) 11.735 9.511 ( -4.970 0.000 1.816) 5.291 9.584 ( 0.521 0.000 -5.602) 5.627 9.597 ( -14.713 0.000 0.721) 14.731 9.781 ( -2.775 0.000 -6.372) 6.950 9.851 ( -16.748 0.000 4.176) 17.261 10.005 ( 0.046 0.000 -5.082) 5.082 10.009 ( -0.017 0.000 -0.515) 0.515 10.049 ( 14.105 0.000 22.152) 26.261 10.252 ( 4.246 0.000 18.023) 18.516 10.281 ( 23.971 0.000 -15.151) 28.358 10.295 ( 19.143 0.000 6.684) 20.276 10.361 ( 15.586 0.000 -5.112) 16.403 10.466 ( 8.527 0.000 -2.747) 8.959 10.488 ( 8.202 0.000 5.356) 9.796 10.579 ( -1.976 0.000 2.618) 3.280 10.609 ( 2.559 0.000 2.848) 3.829 10.664 ( 5.389 0.000 2.687) 6.022 10.727 ( -10.907 0.000 -8.585) 13.881 10.975 ( 16.595 0.000 -0.074) 16.595 11.080 ( 0.948 0.000 9.980) 10.025 11.146 ( 0.752 0.000 -1.051) 1.292 11.172 ( -4.676 0.000 -17.495) 18.109 11.545 ( -29.344 0.000 15.313) 33.099 11.552 ( -34.563 0.000 13.043) 36.943 12.060 ( -58.795 0.000 -0.925) 58.803 12.105 ( 8.744 0.000 -2.174) 9.010 12.240 ( -2.966 0.000 -0.682) 3.043 12.290 ( -1.248 0.000 8.811) 8.899 12.347 ( -3.547 0.000 -0.922) 3.665 12.463 ( -1.293 0.000 8.171) 8.273 12.597 ( -17.822 0.000 -0.707) 17.836 13.136 ( 13.322 0.000 3.588) 13.796 13.399 ( -10.609 0.000 -1.628) 10.734 13.498 ( 23.500 0.000 -23.713) 33.385 13.754 ( 20.098 0.000 -2.669) 20.274 13.769 ( 9.029 0.000 -4.352) 10.023 13.882 ( -2.868 0.000 -13.702) 13.999 14.029 ( -12.244 0.000 -15.612) 19.841 14.185 ( -1.446 0.000 10.407) 10.507 14.274 ( -8.141 0.000 1.199) 8.229 14.423 ( 10.454 0.000 -0.503) 10.466 14.482 ( -11.313 0.000 11.728) 16.295 14.592 ( -5.590 0.000 -12.297) 13.509 14.606 ( 10.451 0.000 -3.724) 11.095 14.701 ( 5.881 0.000 -26.374) 27.022 14.827 ( -7.636 0.000 -11.370) 13.696 14.845 ( -12.692 0.000 -1.692) 12.804 15.006 ( 3.221 0.000 -14.020) 14.385 15.110 ( -5.843 0.000 -7.006) 9.123 15.269 ( 6.097 0.000 -17.016) 18.076 15.335 ( 5.706 0.000 2.272) 6.142 15.398 ( -6.206 0.000 -17.271) 18.353 15.445 ( -4.828 0.000 5.342) 7.200 15.730 ( 4.890 0.000 -6.257) 7.942 15.823 ( 2.095 0.000 5.396) 5.789 15.858 ( -7.756 0.000 -6.250) 9.961 15.931 ( -9.089 0.000 0.665) 9.114 16.467 ( 5.974 0.000 -2.389) 6.434 16.586 ( -5.670 0.000 2.305) 6.121 17.107 ( 13.609 0.000 -6.629) 15.138 17.230 ( 8.681 0.000 -12.133) 14.919 17.249 ( -1.239 0.000 -0.453) 1.319 17.289 ( -1.523 0.000 6.824) 6.992 17.328 ( -0.989 0.000 -1.851) 2.099 17.375 ( -7.698 0.000 2.390) 8.061 17.716 ( 14.611 0.000 17.419) 22.736 17.840 ( 8.502 0.000 -5.089) 9.909 17.963 ( -7.927 0.000 19.384) 20.943 17.969 ( -4.320 0.000 1.519) 4.579 18.374 ( 31.506 0.000 0.371) 31.508 18.611 ( 10.836 0.000 -0.324) 10.841 18.828 ( 18.125 0.000 -7.931) 19.784 18.933 ( 3.575 0.000 0.134) 3.578 18.961 ( 4.046 0.000 -7.813) 8.798 19.064 ( -9.219 0.000 1.865) 9.406 19.155 ( 3.731 0.000 -3.414) 5.058 19.282 ( -8.834 0.000 -2.753) 9.253 19.379 ( 6.787 0.000 -3.638) 7.700 19.510 ( -4.446 0.000 3.493) 5.654 19.545 ( 3.619 0.000 -2.709) 4.521 19.589 ( -0.537 0.000 -0.707) 0.888 19.773 ( 12.876 0.000 4.056) 13.500 20.294 ( -28.143 0.000 11.666) 30.465 20.338 ( 0.869 0.000 12.226) 12.257 20.490 ( -14.903 0.000 11.462) 18.801 20.966 ( 4.820 0.000 -1.752) 5.128 21.004 ( -0.227 0.000 -2.008) 2.021 21.072 ( -5.236 0.000 -3.441) 6.266 21.173 ( -17.218 0.000 -5.129) 17.966 21.688 ( 0.187 0.000 0.352) 0.398 21.693 ( -0.297 0.000 0.123) 0.322 21.849 ( 4.017 0.000 10.125) 10.893 21.931 ( -3.374 0.000 2.570) 4.241 22.348 ( -0.428 0.000 3.754) 3.778 22.395 ( -7.491 0.000 -1.587) 7.657 22.526 ( 13.586 0.000 -2.418) 13.799 22.793 ( -12.909 0.000 -0.969) 12.946 23.241 ( 8.511 0.000 -3.828) 9.332 23.366 ( -3.343 0.000 -2.410) 4.121 23.904 ( 9.373 0.000 2.463) 9.691 24.025 ( -2.496 0.000 -0.756) 2.608 ======================= Grid point 56 (16/24) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 10.490 10.490 11.407) 18.714 1.971 ( 15.205 15.205 24.624) 32.692 2.239 ( 20.684 20.684 18.622) 34.676 2.298 ( 17.760 17.760 32.785) 41.300 2.329 ( 12.651 12.651 24.648) 30.456 2.554 ( 0.619 0.619 16.882) 16.905 2.692 ( 0.278 0.278 7.091) 7.102 3.007 ( -9.424 -9.424 4.118) 13.949 3.141 ( -7.594 -7.594 -2.718) 11.078 3.232 ( -7.523 -7.523 -7.730) 13.151 3.269 ( 8.946 8.946 7.357) 14.635 3.376 ( 0.461 0.461 16.104) 16.117 3.436 ( 3.509 3.509 14.205) 15.047 3.615 ( -1.649 -1.649 2.033) 3.094 3.734 ( 10.468 10.468 14.477) 20.706 3.753 ( -4.128 -4.128 5.045) 7.716 3.892 ( 2.503 2.503 1.990) 4.061 3.972 ( 1.950 1.950 -8.931) 9.347 3.972 ( 4.900 4.900 2.190) 7.267 4.014 ( 14.463 14.463 27.076) 33.933 4.082 ( 2.543 2.543 -0.903) 3.708 4.176 ( -5.797 -5.797 3.377) 8.866 4.362 ( -2.715 -2.715 8.192) 9.047 4.508 ( 5.187 5.187 0.087) 7.336 4.550 ( 1.111 1.111 3.452) 3.793 4.560 ( -1.598 -1.598 -11.885) 12.098 4.741 ( -3.352 -3.352 -3.447) 5.861 4.785 ( 4.917 4.917 -2.021) 7.242 4.862 ( -1.709 -1.709 -9.419) 9.724 4.873 ( 4.605 4.605 -11.801) 13.479 5.010 ( -6.292 -6.292 -7.836) 11.856 5.069 ( -9.941 -9.941 -4.354) 14.718 5.204 ( -1.157 -1.157 -13.955) 14.051 5.333 ( -4.314 -4.314 -8.850) 10.749 5.456 ( -1.839 -1.839 -16.622) 16.824 5.485 ( 6.540 6.540 -4.213) 10.164 5.619 ( 0.416 0.416 -8.965) 8.984 5.627 ( -1.099 -1.099 -9.664) 9.788 5.701 ( -10.186 -10.186 -4.965) 15.237 5.854 ( -4.920 -4.920 -9.477) 11.757 5.888 ( -7.086 -7.086 3.313) 10.554 5.975 ( 4.064 4.064 2.788) 6.388 6.095 ( -4.242 -4.242 -6.502) 8.846 6.132 ( 4.219 4.219 4.271) 7.337 6.302 ( 3.643 3.643 -0.094) 5.152 6.332 ( -5.473 -5.473 1.651) 7.914 6.340 ( 1.101 1.101 -1.334) 2.051 6.411 ( -2.834 -2.834 -4.503) 6.029 6.462 ( -0.387 -0.387 -5.418) 5.445 6.532 ( 0.135 0.135 1.593) 1.605 6.539 ( 2.208 2.208 -2.736) 4.152 6.711 ( 0.557 0.557 -1.305) 1.525 6.878 ( -0.879 -0.879 4.421) 4.593 6.888 ( 3.764 3.764 8.648) 10.155 6.976 ( 2.346 2.346 5.034) 6.028 7.015 ( -3.267 -3.267 -1.471) 4.849 7.075 ( -2.159 -2.159 -7.251) 7.868 7.136 ( 4.900 4.900 5.084) 8.594 7.216 ( -1.060 -1.060 5.369) 5.575 7.241 ( -0.561 -0.561 -4.319) 4.391 7.346 ( 0.398 0.398 0.772) 0.956 7.384 ( 0.218 0.218 -0.873) 0.925 7.391 ( -2.473 -2.473 -0.013) 3.497 7.441 ( -7.103 -7.103 2.472) 10.345 7.551 ( -1.528 -1.528 9.448) 9.692 7.563 ( 1.909 1.909 10.866) 11.196 7.685 ( 1.629 1.629 1.116) 2.560 7.894 ( -5.956 -5.956 -3.376) 9.074 7.988 ( -4.935 -4.935 2.185) 7.313 7.989 ( 1.082 1.082 0.020) 1.531 8.118 ( 2.166 2.166 2.309) 3.836 8.126 ( -2.423 -2.423 -2.878) 4.475 8.167 ( 3.667 3.667 7.667) 9.256 8.300 ( 3.815 3.815 3.192) 6.269 8.452 ( 4.252 4.252 6.584) 8.917 8.470 ( 2.880 2.880 2.755) 4.917 8.644 ( 9.766 9.766 -1.751) 13.922 8.822 ( 8.371 8.371 0.796) 11.865 8.842 ( 3.165 3.165 -0.305) 4.487 8.919 ( 12.826 12.826 5.735) 19.024 8.954 ( 1.959 1.959 6.170) 6.764 9.022 ( 0.935 0.935 0.647) 1.472 9.142 ( 0.783 0.783 -0.263) 1.138 9.203 ( -1.122 -1.122 1.853) 2.439 9.256 ( 8.443 8.443 3.404) 12.416 9.269 ( 1.403 1.403 4.615) 5.023 9.289 ( -0.671 -0.671 3.254) 3.390 9.326 ( 5.759 5.759 5.163) 9.643 9.354 ( 1.704 1.704 -0.361) 2.437 9.429 ( 2.616 2.616 2.448) 4.436 9.472 ( 8.138 8.138 1.622) 11.623 9.508 ( -0.903 -0.903 5.049) 5.208 9.575 ( -4.224 -4.224 -0.859) 6.035 9.600 ( 2.471 2.471 1.882) 3.969 9.633 ( -4.983 -4.983 3.345) 7.801 9.746 ( -4.175 -4.175 11.616) 13.030 9.810 ( 3.387 3.387 -7.561) 8.950 9.903 ( -0.903 -0.903 -0.767) 1.489 9.973 ( -0.314 -0.314 -1.140) 1.223 10.053 ( 11.445 11.445 -13.933) 21.357 10.094 ( 2.808 2.808 5.613) 6.875 10.288 ( 4.265 4.265 23.871) 24.621 10.390 ( 6.906 6.906 -11.798) 15.316 10.475 ( -3.801 -3.801 2.699) 6.015 10.522 ( -0.233 -0.233 29.053) 29.055 10.577 ( 1.907 1.907 -3.262) 4.233 10.589 ( -0.183 -0.183 3.777) 3.786 10.667 ( 0.246 0.246 -3.456) 3.473 10.676 ( 0.729 0.729 -0.698) 1.245 10.836 ( 1.767 1.767 2.046) 3.230 11.097 ( -21.297 -21.297 -17.328) 34.747 11.417 ( -13.133 -13.133 15.342) 24.090 11.557 ( 0.615 0.615 5.107) 5.180 11.764 ( -7.087 -7.087 5.988) 11.675 11.942 ( 0.419 0.419 8.788) 8.808 12.002 ( 4.408 4.408 -1.663) 6.452 12.274 ( -7.260 -7.260 -20.147) 22.612 12.344 ( -0.062 -0.062 -8.555) 8.555 12.374 ( -0.272 -0.272 -1.501) 1.549 12.515 ( -0.249 -0.249 -26.972) 26.975 12.722 ( -3.669 -3.669 -3.518) 6.268 12.748 ( -2.041 -2.041 31.405) 31.538 12.955 ( 5.077 5.077 6.056) 9.392 13.369 ( -20.594 -20.594 11.706) 31.389 13.398 ( -5.346 -5.346 -5.747) 9.497 13.598 ( -5.232 -5.232 1.092) 7.480 13.729 ( -29.503 -29.503 -4.725) 41.990 13.782 ( 7.191 7.191 -4.619) 11.169 13.863 ( -29.624 -29.624 2.423) 41.965 14.053 ( -13.703 -13.703 -11.044) 22.305 14.212 ( -5.077 -5.077 -5.468) 9.026 14.338 ( 1.236 1.236 -4.636) 4.954 14.470 ( 5.435 5.435 10.745) 13.211 14.491 ( -5.136 -5.136 -12.566) 14.515 14.639 ( -4.051 -4.051 -8.863) 10.554 14.713 ( 8.786 8.786 -17.267) 21.273 14.809 ( 1.878 1.878 3.563) 4.443 14.922 ( -11.221 -11.221 -6.195) 17.035 14.997 ( -1.312 -1.312 -5.932) 6.216 15.107 ( -2.698 -2.698 -7.322) 8.256 15.208 ( -0.399 -0.399 -8.566) 8.584 15.252 ( -2.732 -2.732 -1.473) 4.135 15.267 ( -4.249 -4.249 -23.703) 24.453 15.486 ( -2.566 -2.566 -23.998) 24.271 15.799 ( 2.200 2.200 8.705) 9.244 15.915 ( 5.904 5.904 -3.432) 9.027 16.064 ( 4.487 4.487 -23.647) 24.484 16.470 ( 6.914 6.914 -0.116) 9.779 16.522 ( 5.210 5.210 2.765) 7.870 16.852 ( 6.879 6.879 7.043) 12.010 17.000 ( 11.167 11.167 -2.098) 15.931 17.066 ( 9.396 9.396 -6.614) 14.843 17.174 ( 10.643 10.643 13.548) 20.251 17.342 ( 3.366 3.366 2.877) 5.563 17.411 ( 2.498 2.498 5.107) 6.210 17.492 ( 11.605 11.605 -4.318) 16.971 17.558 ( 10.258 10.258 -2.231) 14.678 17.627 ( 11.550 11.550 10.562) 19.452 17.718 ( 6.675 6.675 -13.157) 16.193 18.081 ( 4.579 4.579 8.040) 10.324 18.113 ( -0.998 -0.998 15.599) 15.663 18.190 ( 7.555 7.555 3.357) 11.199 18.690 ( 8.737 8.737 0.694) 12.376 18.934 ( 1.917 1.917 -10.340) 10.690 19.028 ( 2.548 2.548 -5.372) 6.469 19.046 ( 5.634 5.634 -4.214) 9.014 19.129 ( -1.351 -1.351 -3.422) 3.919 19.225 ( -1.200 -1.200 -2.831) 3.301 19.344 ( 0.400 0.400 -4.008) 4.048 19.458 ( 4.040 4.040 3.701) 6.808 19.484 ( -2.114 -2.114 4.735) 5.600 19.582 ( 1.887 1.887 -0.860) 2.804 19.836 ( 4.510 4.510 7.224) 9.637 20.455 ( -4.401 -4.401 10.786) 12.453 20.595 ( -9.681 -9.681 8.852) 16.304 20.714 ( -11.625 -11.625 4.754) 17.113 20.920 ( -1.713 -1.713 -2.156) 3.243 21.000 ( -14.903 -14.903 2.560) 21.231 21.247 ( -9.282 -9.282 0.595) 13.140 21.267 ( -5.991 -5.991 -0.449) 8.484 21.401 ( -9.560 -9.560 -8.093) 15.757 21.596 ( -5.434 -5.434 1.819) 7.897 21.976 ( 2.507 2.507 -3.795) 5.194 22.024 ( -2.753 -2.753 5.350) 6.617 22.210 ( 1.649 1.649 -1.278) 2.660 22.469 ( 6.344 6.344 6.190) 10.900 22.722 ( -10.638 -10.638 5.412) 15.988 22.731 ( -0.005 -0.005 0.683) 0.683 23.267 ( 8.338 8.338 -7.979) 14.238 23.378 ( 2.530 2.530 -3.334) 4.890 23.755 ( 5.323 5.323 5.587) 9.374 24.019 ( 1.150 1.150 -2.608) 3.074 ======================= Grid point 57 (17/24) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 14.035 -0.208 10.270) 17.392 2.135 ( -11.862 -7.770 13.113) 19.314 2.388 ( 13.330 9.909 13.605) 21.471 2.540 ( 9.003 9.327 23.963) 27.245 2.643 ( 2.466 14.758 13.215) 19.963 2.717 ( 8.436 16.277 16.342) 24.559 2.838 ( 10.324 6.020 17.375) 21.088 2.972 ( 6.792 -4.214 9.045) 12.071 3.043 ( 4.992 2.686 8.270) 10.026 3.160 ( -1.968 -1.774 1.825) 3.217 3.235 ( -9.647 8.223 15.399) 19.945 3.324 ( -7.941 9.217 12.200) 17.230 3.497 ( -7.589 6.269 -1.683) 9.986 3.564 ( 1.538 5.342 12.680) 13.845 3.657 ( 3.064 5.419 3.200) 6.999 3.788 ( 2.468 6.505 5.468) 8.849 3.873 ( -5.687 10.600 -0.104) 12.030 3.971 ( -5.722 -2.547 12.052) 13.582 4.116 ( 7.373 -1.510 -6.693) 10.071 4.164 ( 6.684 -1.276 2.527) 7.259 4.211 ( 6.751 -5.137 -4.856) 9.775 4.305 ( 3.900 -5.553 -0.076) 6.786 4.417 ( 11.739 7.703 14.642) 20.287 4.445 ( -14.217 -5.069 2.339) 15.273 4.548 ( -2.178 -8.224 -13.808) 16.219 4.607 ( -0.879 -4.114 -5.633) 7.030 4.715 ( 8.963 -1.919 -0.890) 9.210 4.784 ( -4.922 -4.013 -4.363) 7.705 4.846 ( 3.608 -4.091 -4.760) 7.240 4.874 ( 4.170 0.590 -5.693) 7.081 4.975 ( 5.708 -0.916 11.197) 12.602 5.082 ( 6.024 -1.923 -9.036) 11.029 5.169 ( -5.244 -1.265 -16.256) 17.128 5.278 ( -2.312 -4.661 -10.487) 11.706 5.391 ( -18.035 1.105 4.049) 18.517 5.408 ( -7.488 -5.623 -7.673) 12.106 5.561 ( 2.515 -4.169 1.517) 5.100 5.608 ( 1.338 -3.185 -1.594) 3.805 5.720 ( -2.040 2.170 -2.268) 3.743 5.736 ( 8.029 -0.576 -8.441) 11.664 5.798 ( -0.693 -6.539 -7.964) 10.328 6.006 ( -10.435 -2.868 -4.917) 11.887 6.037 ( -4.930 3.299 -3.786) 7.037 6.116 ( -9.677 4.269 -6.828) 12.589 6.187 ( 7.246 1.383 -0.881) 7.429 6.331 ( -0.978 1.223 -0.925) 1.818 6.366 ( -2.269 -4.233 -3.500) 5.943 6.429 ( 0.357 4.401 -0.919) 4.510 6.492 ( 7.016 -6.897 2.863) 10.247 6.516 ( 7.339 2.082 2.931) 8.173 6.597 ( 3.653 -4.307 -0.045) 5.648 6.760 ( 0.889 5.083 1.138) 5.284 6.782 ( -10.820 -2.961 -0.352) 11.223 6.874 ( -10.372 -1.377 -3.252) 10.956 6.928 ( 4.695 -2.733 -2.914) 6.164 7.054 ( -6.201 5.299 -0.787) 8.194 7.067 ( 6.916 1.316 2.865) 7.601 7.175 ( 5.701 -6.769 0.446) 8.861 7.176 ( -1.635 4.336 0.488) 4.660 7.248 ( -5.341 4.376 -2.100) 7.217 7.322 ( -2.250 -5.339 2.263) 6.220 7.371 ( -0.250 0.869 3.782) 3.889 7.392 ( 7.154 1.951 0.172) 7.417 7.436 ( -0.940 0.434 1.013) 1.449 7.606 ( 8.974 -4.298 1.550) 10.070 7.667 ( 7.405 -1.715 4.957) 9.075 7.767 ( -0.570 -3.233 -0.915) 3.408 7.803 ( -2.043 2.300 1.990) 3.664 7.831 ( -8.057 -2.476 2.258) 8.726 7.913 ( -7.922 0.503 1.069) 8.010 8.049 ( 1.490 -0.720 -0.683) 1.790 8.117 ( -2.345 0.949 0.082) 2.531 8.220 ( 2.825 12.557 8.529) 15.441 8.323 ( -7.265 16.088 8.390) 19.545 8.536 ( 13.534 -13.873 5.288) 20.090 8.665 ( 5.615 -3.280 3.515) 7.392 8.832 ( 4.253 -3.104 3.136) 6.129 8.894 ( 7.514 -0.953 -1.104) 7.654 8.959 ( 3.780 3.322 2.725) 5.723 8.984 ( 0.735 5.047 4.223) 6.622 9.087 ( -2.607 1.146 3.872) 4.806 9.092 ( -6.409 0.819 1.148) 6.563 9.108 ( -2.087 -1.758 -0.837) 2.854 9.140 ( -4.065 -1.730 -0.253) 4.425 9.207 ( -1.508 5.113 2.919) 6.077 9.224 ( -2.433 0.211 3.983) 4.672 9.285 ( 0.293 2.184 1.858) 2.882 9.301 ( -2.571 5.662 1.101) 6.315 9.365 ( -2.897 5.228 0.179) 5.980 9.439 ( -8.322 -1.954 5.252) 10.033 9.459 ( 2.051 8.383 0.748) 8.663 9.496 ( 16.963 8.503 5.120) 19.653 9.506 ( -1.839 10.239 1.844) 10.565 9.665 ( 6.262 3.993 -0.940) 7.486 9.725 ( -0.317 -2.365 -2.162) 3.220 9.969 ( 7.146 6.065 8.982) 12.982 9.982 ( 4.450 -0.573 5.796) 7.330 10.015 ( 16.825 -6.177 -6.064) 18.921 10.130 ( 7.122 3.732 5.260) 9.608 10.204 ( -1.679 3.526 4.442) 5.915 10.289 ( 1.307 4.469 10.294) 11.298 10.351 ( 3.604 1.767 2.608) 4.787 10.408 ( -1.006 2.576 10.141) 10.511 10.485 ( 5.562 1.061 1.135) 5.775 10.547 ( -7.182 -10.101 -14.506) 19.080 10.557 ( -1.926 -0.030 3.749) 4.215 10.598 ( 0.294 1.416 -1.345) 1.975 10.637 ( 2.334 0.492 6.483) 6.908 10.720 ( 22.518 8.723 4.665) 24.595 10.906 ( 6.256 -6.555 9.876) 13.403 10.995 ( 18.725 0.456 0.620) 18.741 11.133 ( -19.342 4.059 15.118) 24.883 11.337 ( 11.675 11.517 -9.802) 19.106 11.682 ( -38.198 13.695 -7.294) 41.229 11.794 ( -22.914 17.155 -10.452) 30.472 11.977 ( -21.009 -10.923 -1.209) 23.710 12.113 ( 5.940 -0.558 -1.644) 6.189 12.213 ( -22.909 -1.449 -1.275) 22.990 12.333 ( -1.045 1.099 2.343) 2.791 12.372 ( -3.170 1.191 0.170) 3.390 12.526 ( -3.712 1.796 9.500) 10.357 12.650 ( -12.656 6.255 8.572) 16.515 12.794 ( 8.471 -19.395 3.672) 21.480 13.104 ( -0.896 -27.335 -16.595) 31.990 13.164 ( -4.867 -27.430 -8.239) 29.051 13.514 ( -6.050 -26.567 -10.172) 29.084 13.607 ( 7.687 -27.990 11.169) 31.101 13.625 ( 6.874 -41.757 -9.474) 43.366 13.796 ( -11.082 -37.551 -14.174) 41.639 13.952 ( -12.120 -8.746 5.627) 15.971 14.159 ( 10.719 14.402 2.527) 18.130 14.354 ( -6.912 1.524 -4.792) 8.547 14.449 ( 8.128 -7.441 -8.665) 14.018 14.614 ( 4.847 7.872 -0.457) 9.255 14.658 ( -4.923 1.114 -3.441) 6.109 14.682 ( -4.332 -3.615 -10.851) 12.230 14.828 ( 1.838 2.384 -9.302) 9.777 14.908 ( -1.633 5.408 -4.990) 7.538 14.976 ( 7.343 -0.172 -9.972) 12.385 15.113 ( 4.536 6.618 -0.427) 8.035 15.134 ( -5.054 -0.335 -10.845) 11.970 15.220 ( -3.741 7.597 -1.605) 8.619 15.308 ( 5.318 -4.341 -23.964) 24.928 15.413 ( -4.800 -2.977 -22.981) 23.665 15.830 ( 1.398 9.555 1.453) 9.765 15.888 ( -4.664 13.899 -7.932) 16.669 16.206 ( 9.771 8.486 -3.789) 13.484 16.404 ( -8.403 13.736 6.893) 17.516 16.678 ( 6.280 6.394 1.385) 9.068 16.773 ( -5.056 15.324 5.950) 17.199 17.168 ( 2.812 -2.986 -1.315) 4.308 17.187 ( 3.502 -2.459 -1.564) 4.556 17.264 ( 3.233 4.981 -0.855) 5.999 17.366 ( -3.705 1.316 -3.946) 5.570 17.434 ( 4.606 8.401 0.479) 9.593 17.512 ( -2.170 20.764 -0.211) 20.878 17.740 ( 6.195 8.273 8.534) 13.403 17.870 ( -2.957 2.598 15.076) 15.581 17.920 ( 7.640 4.124 -1.177) 8.762 18.081 ( -5.465 11.980 2.027) 13.323 18.386 ( 32.333 2.025 -1.077) 32.414 18.618 ( 16.326 0.310 2.436) 16.510 18.872 ( 12.112 3.943 -5.647) 13.933 18.980 ( 4.226 3.056 -3.867) 6.493 19.014 ( 0.711 3.590 -6.434) 7.402 19.098 ( -4.916 0.030 1.804) 5.237 19.146 ( 0.488 -0.564 -1.826) 1.972 19.188 ( -7.855 -8.084 -0.454) 11.281 19.333 ( 0.700 2.884 -3.942) 4.934 19.406 ( -5.723 -6.125 4.223) 9.386 19.592 ( 8.601 2.197 -0.447) 8.888 19.751 ( 8.088 9.795 -0.123) 12.703 19.807 ( 2.906 3.573 3.177) 5.595 20.289 ( -25.129 -0.782 10.420) 27.215 20.338 ( -0.136 0.175 11.611) 11.613 20.461 ( -13.499 -2.887 10.131) 17.123 20.783 ( 5.388 -19.682 2.065) 20.510 20.975 ( -7.037 -10.712 -2.691) 13.097 21.013 ( -1.553 -4.194 -0.821) 4.547 21.141 ( -9.809 -2.543 -3.035) 10.577 21.375 ( 3.758 -11.171 -2.132) 11.978 21.474 ( -6.377 -8.324 1.015) 10.535 21.919 ( -0.182 -3.079 0.676) 3.158 21.983 ( -4.705 0.197 0.583) 4.745 22.324 ( 6.892 -8.999 0.246) 11.338 22.430 ( -5.291 -5.650 -0.321) 7.747 22.642 ( 2.209 12.241 7.873) 14.721 22.711 ( -4.128 2.621 4.941) 6.951 23.377 ( 4.292 9.834 -7.989) 13.378 23.428 ( 0.251 5.183 -6.325) 8.181 23.890 ( 7.487 -1.012 2.552) 7.974 24.003 ( -3.342 -2.146 -0.515) 4.005 ======================= Grid point 62 (18/24) ======================= q-point: ( 0.40 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 2.084 2.084 11.940) 12.299 1.960 ( -8.407 -8.407 12.257) 17.077 2.495 ( 2.190 2.190 10.522) 10.969 2.564 ( -4.642 -4.642 11.151) 12.940 2.866 ( 11.374 11.374 12.220) 20.201 2.987 ( 3.686 3.686 13.119) 14.117 3.036 ( 9.689 9.689 14.308) 19.811 3.094 ( 10.325 10.325 11.216) 18.412 3.202 ( 10.211 10.211 16.128) 21.649 3.255 ( 3.961 3.961 16.035) 16.985 3.416 ( 6.862 6.862 8.161) 12.680 3.470 ( 9.072 9.072 12.258) 17.744 3.595 ( -1.083 -1.083 4.856) 5.092 3.616 ( 3.633 3.633 9.225) 10.559 3.754 ( 0.372 0.372 11.786) 11.798 3.784 ( -5.011 -5.011 7.588) 10.382 3.914 ( 2.157 2.157 -4.676) 5.583 3.994 ( -0.155 -0.155 6.080) 6.084 4.060 ( -0.372 -0.372 0.480) 0.712 4.138 ( 0.359 0.359 -2.109) 2.169 4.159 ( -0.542 -0.542 7.644) 7.682 4.256 ( -12.181 -12.181 -2.906) 17.469 4.272 ( -0.966 -0.966 -11.320) 11.402 4.328 ( -11.124 -11.124 -11.633) 19.565 4.502 ( 0.232 0.232 4.054) 4.067 4.574 ( -3.421 -3.421 -6.256) 7.909 4.653 ( 0.792 0.792 0.528) 1.238 4.734 ( 0.222 0.222 -9.381) 9.387 4.768 ( -1.819 -1.819 -2.698) 3.728 4.798 ( -6.099 -6.099 -12.077) 14.841 5.052 ( 2.071 2.071 -10.594) 10.992 5.082 ( 0.239 0.239 -6.894) 6.903 5.237 ( 11.549 11.549 1.707) 16.421 5.265 ( 3.189 3.189 4.922) 6.676 5.340 ( 0.730 0.730 -5.766) 5.858 5.378 ( -2.421 -2.421 0.504) 3.461 5.523 ( -4.934 -4.934 -1.103) 7.064 5.588 ( 1.566 1.566 -5.349) 5.790 5.629 ( -1.026 -1.026 -7.431) 7.571 5.746 ( 2.662 2.662 14.530) 15.010 5.751 ( -1.763 -1.763 -6.403) 6.871 6.039 ( 3.725 3.725 -9.245) 10.640 6.062 ( -10.779 -10.779 -4.717) 15.957 6.173 ( -4.943 -4.943 3.600) 7.863 6.174 ( 2.500 2.500 -2.509) 4.335 6.248 ( -2.715 -2.715 -2.062) 4.358 6.335 ( -0.221 -0.221 0.527) 0.613 6.385 ( -0.902 -0.902 -4.831) 4.996 6.485 ( 1.156 1.156 -1.911) 2.515 6.492 ( 3.422 3.422 -2.041) 5.252 6.520 ( -2.192 -2.192 5.454) 6.274 6.654 ( -8.835 -8.835 -5.755) 13.756 6.826 ( -4.162 -4.162 0.749) 5.933 6.859 ( -8.393 -8.393 0.981) 11.910 6.886 ( 7.097 7.097 -2.761) 10.410 6.961 ( 1.308 1.308 -0.239) 1.865 7.143 ( 2.129 2.129 -7.125) 7.735 7.182 ( -1.904 -1.904 -0.485) 2.736 7.249 ( 4.787 4.787 9.023) 11.280 7.308 ( -0.137 -0.137 6.297) 6.300 7.352 ( 1.604 1.604 -4.528) 5.065 7.393 ( -0.564 -0.564 -2.299) 2.434 7.448 ( 6.133 6.133 1.493) 8.801 7.498 ( 5.605 5.605 -3.835) 8.805 7.554 ( 3.027 3.027 10.331) 11.182 7.712 ( -6.737 -6.737 4.672) 10.612 7.724 ( 2.401 2.401 0.454) 3.426 7.747 ( 3.897 3.897 0.493) 5.533 7.838 ( -4.086 -4.086 0.087) 5.779 7.896 ( -4.626 -4.626 0.819) 6.593 8.026 ( 2.160 2.160 -5.656) 6.428 8.098 ( -2.777 -2.777 -4.902) 6.282 8.382 ( 0.555 0.555 5.150) 5.209 8.428 ( 3.761 3.761 9.878) 11.219 8.501 ( 0.246 0.246 6.066) 6.076 8.648 ( 3.858 3.858 7.949) 9.642 8.679 ( -4.836 -4.836 9.711) 11.878 8.841 ( -6.552 -6.552 0.723) 9.293 8.939 ( -1.092 -1.092 -3.754) 4.059 8.983 ( -5.056 -5.056 -5.350) 8.931 9.050 ( 2.424 2.424 -3.558) 4.941 9.080 ( -0.504 -0.504 -10.150) 10.175 9.188 ( 6.828 6.828 11.628) 15.115 9.253 ( 5.446 5.446 3.195) 8.338 9.262 ( 1.135 1.135 1.086) 1.938 9.286 ( -0.222 -0.222 3.670) 3.684 9.295 ( -0.596 -0.596 17.365) 17.386 9.336 ( 4.261 4.261 -3.211) 6.829 9.382 ( -1.667 -1.667 4.452) 5.038 9.432 ( -2.072 -2.072 -0.085) 2.931 9.524 ( 4.254 4.254 -4.490) 7.507 9.562 ( 2.254 2.254 16.497) 16.802 9.637 ( -3.130 -3.130 -6.386) 7.770 9.718 ( -5.114 -5.114 14.945) 16.603 9.857 ( 1.716 1.716 -5.964) 6.439 10.021 ( -6.881 -6.881 -7.511) 12.292 10.119 ( 11.347 11.347 -1.430) 16.111 10.148 ( 10.357 10.357 0.305) 14.650 10.230 ( 7.181 7.181 3.329) 10.687 10.324 ( 3.775 3.775 7.646) 9.326 10.325 ( 12.781 12.781 15.867) 24.051 10.401 ( 0.664 0.664 16.364) 16.391 10.469 ( 7.826 7.826 -0.181) 11.070 10.480 ( -0.114 -0.114 25.615) 25.616 10.489 ( 8.346 8.346 -0.078) 11.803 10.536 ( -1.470 -1.470 -0.818) 2.234 10.546 ( -4.420 -4.420 8.994) 10.953 10.786 ( 3.422 3.422 1.636) 5.108 10.825 ( 13.261 13.261 -1.978) 18.858 11.022 ( 21.325 21.325 14.317) 33.384 11.092 ( 12.740 12.740 0.148) 18.017 11.335 ( -4.515 -4.515 0.780) 6.433 11.484 ( -2.547 -2.547 1.151) 3.781 11.689 ( -7.927 -7.927 -9.830) 14.910 11.881 ( -2.377 -2.377 -11.856) 12.324 11.919 ( -10.348 -10.348 3.492) 15.045 12.003 ( -16.516 -16.516 2.609) 23.503 12.187 ( -18.812 -18.812 -1.589) 26.652 12.204 ( -11.247 -11.247 -11.957) 19.899 12.375 ( -1.639 -1.639 -9.018) 9.312 12.379 ( 0.375 0.375 -10.753) 10.766 12.510 ( -10.231 -10.231 -21.180) 25.650 12.516 ( -2.714 -2.714 0.473) 3.867 12.607 ( -6.718 -6.718 -9.379) 13.350 12.698 ( -13.647 -13.647 -4.567) 19.833 13.024 ( -18.132 -18.132 -14.172) 29.298 13.092 ( -0.371 -0.371 8.407) 8.423 13.287 ( -12.258 -12.258 -0.248) 17.337 13.357 ( 1.468 1.468 17.871) 17.991 13.674 ( -19.139 -19.139 21.361) 34.480 14.334 ( 2.016 2.016 -9.406) 9.829 14.357 ( 0.521 0.521 -9.667) 9.695 14.385 ( 2.502 2.502 -9.806) 10.425 14.512 ( -8.137 -8.137 -15.868) 19.602 14.756 ( 7.356 7.356 -9.440) 14.048 14.804 ( 4.329 4.329 2.367) 6.564 14.906 ( 2.610 2.610 5.923) 6.978 14.956 ( -1.612 -1.612 2.738) 3.563 15.056 ( 6.688 6.688 -17.351) 19.761 15.145 ( -0.640 -0.640 -6.972) 7.031 15.228 ( -0.290 -0.290 -38.835) 38.838 15.270 ( 1.618 1.618 -16.957) 17.111 15.359 ( 1.008 1.008 -11.737) 11.823 15.370 ( 3.690 3.690 1.893) 5.551 16.048 ( 11.398 11.398 -6.495) 17.379 16.205 ( 9.648 9.648 11.490) 17.838 16.237 ( 3.002 3.002 -26.227) 26.569 16.501 ( -7.215 -7.215 0.879) 10.241 16.711 ( 5.066 5.066 12.602) 14.496 16.836 ( -4.952 -4.952 15.207) 16.742 17.108 ( -2.061 -2.061 3.520) 4.570 17.113 ( -2.337 -2.337 1.585) 3.666 17.364 ( 2.644 2.644 -10.863) 11.488 17.378 ( 0.547 0.547 -10.442) 10.471 17.475 ( 1.763 1.763 14.685) 14.895 17.576 ( -7.146 -7.146 15.901) 18.841 17.950 ( 4.404 4.404 -10.265) 12.007 17.963 ( 4.684 4.684 -8.556) 10.821 18.320 ( 18.115 18.115 12.847) 28.659 18.469 ( 10.365 10.365 9.923) 17.701 18.559 ( 16.657 16.657 -10.350) 25.730 18.646 ( 13.749 13.749 5.403) 20.180 18.882 ( -4.236 -4.236 -16.132) 17.209 19.002 ( -3.951 -3.951 -10.975) 12.316 19.009 ( -4.912 -4.912 8.708) 11.139 19.051 ( -4.361 -4.361 7.610) 9.795 19.085 ( -3.852 -3.852 4.759) 7.233 19.086 ( -0.215 -0.215 -1.843) 1.868 19.406 ( 4.731 4.731 2.062) 7.001 19.432 ( 3.150 3.150 -1.248) 4.626 19.671 ( 8.175 8.175 0.980) 11.602 19.846 ( -4.129 -4.129 1.870) 6.131 19.943 ( 13.141 13.141 0.571) 18.594 20.238 ( -8.082 -8.082 6.337) 13.069 20.347 ( -1.216 -1.216 11.161) 11.293 20.385 ( -7.200 -7.200 3.639) 10.813 20.396 ( -6.121 -6.121 9.309) 12.712 20.551 ( -18.978 -18.978 0.463) 26.843 21.030 ( 1.869 1.869 -2.393) 3.565 21.086 ( -3.548 -3.548 -2.962) 5.826 21.325 ( 2.444 2.444 -4.363) 5.566 21.398 ( -3.365 -3.365 -2.968) 5.609 21.820 ( -3.041 -3.041 -0.283) 4.309 21.884 ( -7.713 -7.713 -1.097) 10.963 22.220 ( -0.532 -0.532 4.136) 4.204 22.269 ( -5.591 -5.591 3.473) 8.636 22.800 ( 3.672 3.672 9.253) 10.611 22.808 ( 2.588 2.588 8.587) 9.335 23.525 ( 4.600 4.600 -10.616) 12.450 23.540 ( 4.126 4.126 -12.503) 13.798 23.887 ( 1.418 1.418 2.807) 3.449 23.945 ( -3.578 -3.578 0.809) 5.124 ======================= Grid point 75 (19/24) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 0.000 0.000 9.991) 9.991 2.197 ( 0.000 0.000 26.180) 26.180 2.197 ( 0.000 0.000 26.180) 26.180 2.595 ( 0.000 0.000 24.191) 24.191 2.595 ( 0.000 0.000 24.191) 24.191 2.684 ( 0.000 0.000 5.367) 5.367 2.960 ( 0.000 0.000 -7.582) 7.582 2.966 ( 0.000 0.000 -9.850) 9.850 2.966 ( 0.000 0.000 -9.850) 9.850 3.160 ( -0.000 -0.000 -16.045) 16.045 3.160 ( -0.000 0.000 -16.045) 16.045 3.397 ( 0.000 0.000 -3.135) 3.135 3.397 ( 0.000 0.000 -3.135) 3.135 3.670 ( 0.000 0.000 1.876) 1.876 3.876 ( 0.000 0.000 -0.043) 0.043 3.876 ( 0.000 0.000 -0.043) 0.043 3.936 ( -0.000 -0.000 5.504) 5.504 3.936 ( 0.000 0.000 5.504) 5.504 3.965 ( 0.000 0.000 -6.165) 6.165 3.987 ( 0.000 0.000 1.371) 1.371 4.299 ( 0.000 0.000 32.836) 32.836 4.342 ( -0.000 -0.000 -6.504) 6.504 4.434 ( 0.000 0.000 0.471) 0.471 4.537 ( 0.000 0.000 1.433) 1.433 4.571 ( 0.000 0.000 8.469) 8.469 4.571 ( 0.000 0.000 8.469) 8.469 4.668 ( -0.000 -0.000 3.069) 3.069 4.668 ( -0.000 -0.000 3.069) 3.069 4.688 ( 0.000 0.000 2.967) 2.967 4.821 ( -0.000 0.000 13.073) 13.073 4.958 ( 0.000 0.000 -6.902) 6.902 4.958 ( 0.000 -0.000 -6.902) 6.902 5.132 ( 0.000 0.000 -18.352) 18.352 5.132 ( 0.000 0.000 -18.352) 18.352 5.135 ( 0.000 0.000 2.890) 2.890 5.217 ( 0.000 0.000 -2.908) 2.908 5.389 ( -0.000 -0.000 -5.570) 5.570 5.635 ( 0.000 0.000 -2.857) 2.857 5.713 ( 0.000 0.000 -28.328) 28.328 5.772 ( 0.000 0.000 -1.548) 1.548 5.950 ( 0.000 0.000 -7.182) 7.182 5.950 ( 0.000 0.000 -7.182) 7.182 6.136 ( 0.000 0.000 -1.103) 1.103 6.188 ( -0.000 0.000 1.709) 1.709 6.188 ( 0.000 -0.000 1.709) 1.709 6.351 ( 0.000 0.000 2.399) 2.399 6.398 ( -0.000 -0.000 -5.647) 5.647 6.408 ( -0.000 -0.000 -6.063) 6.063 6.408 ( -0.000 -0.000 -6.063) 6.063 6.429 ( -0.000 0.000 13.729) 13.729 6.544 ( 0.000 0.000 11.145) 11.145 6.783 ( 0.000 0.000 2.630) 2.630 6.783 ( -0.000 0.000 2.630) 2.630 6.888 ( -0.000 -0.000 -1.476) 1.476 6.964 ( 0.000 0.000 1.967) 1.967 6.964 ( 0.000 0.000 1.967) 1.967 7.071 ( -0.000 -0.000 2.863) 2.863 7.136 ( 0.000 0.000 -8.564) 8.564 7.307 ( 0.000 0.000 -1.260) 1.260 7.307 ( -0.000 -0.000 -1.260) 1.260 7.488 ( -0.000 -0.000 1.349) 1.349 7.526 ( 0.000 0.000 3.903) 3.903 7.565 ( -0.000 0.000 2.123) 2.123 7.565 ( 0.000 0.000 2.123) 2.123 7.597 ( 0.000 0.000 7.248) 7.248 7.834 ( 0.000 0.000 1.726) 1.726 7.834 ( -0.000 0.000 1.726) 1.726 7.836 ( 0.000 -0.000 1.857) 1.857 8.010 ( 0.000 0.000 0.510) 0.510 8.173 ( 0.000 0.000 5.889) 5.889 8.173 ( 0.000 0.000 5.889) 5.889 8.228 ( 0.000 0.000 -2.440) 2.440 8.248 ( -0.000 -0.000 1.184) 1.184 8.248 ( 0.000 0.000 1.184) 1.184 8.317 ( -0.000 0.000 4.342) 4.342 8.399 ( 0.000 0.000 -3.656) 3.656 8.399 ( 0.000 0.000 -3.656) 3.656 8.517 ( 0.000 0.000 2.147) 2.147 8.544 ( 0.000 0.000 -1.837) 1.837 8.746 ( 0.000 0.000 -3.576) 3.576 8.810 ( -0.000 0.000 -10.698) 10.698 8.996 ( 0.000 0.000 1.367) 1.367 8.996 ( -0.000 0.000 1.367) 1.367 9.075 ( 0.000 0.000 -5.781) 5.781 9.211 ( 0.000 0.000 -5.151) 5.151 9.211 ( 0.000 0.000 -5.151) 5.151 9.221 ( -0.000 0.000 3.455) 3.455 9.221 ( 0.000 0.000 3.455) 3.455 9.309 ( 0.000 0.000 -5.207) 5.207 9.430 ( 0.000 0.000 7.561) 7.561 9.430 ( -0.000 0.000 7.561) 7.561 9.565 ( 0.000 0.000 4.760) 4.760 9.658 ( -0.000 0.000 -3.087) 3.087 9.658 ( 0.000 -0.000 -3.087) 3.087 9.776 ( 0.000 0.000 0.747) 0.747 9.808 ( 0.000 0.000 -1.391) 1.391 9.870 ( -0.000 -0.000 3.238) 3.238 9.870 ( -0.000 0.000 3.238) 3.238 10.164 ( 0.000 0.000 30.601) 30.601 10.321 ( -0.000 0.000 11.520) 11.520 10.321 ( 0.000 0.000 11.520) 11.520 10.507 ( 0.000 0.000 43.861) 43.861 10.550 ( 0.000 0.000 0.114) 0.114 10.550 ( 0.000 -0.000 0.114) 0.114 10.569 ( 0.000 0.000 1.035) 1.035 10.569 ( -0.000 -0.000 1.035) 1.035 10.624 ( 0.000 0.000 0.354) 0.354 10.856 ( 0.000 0.000 5.906) 5.906 10.943 ( 0.000 0.000 -0.000) 0.000 11.078 ( -0.000 -0.000 3.929) 3.929 11.356 ( 0.000 0.000 -27.539) 27.539 11.356 ( 0.000 0.000 -27.539) 27.539 11.493 ( 0.000 0.000 -50.325) 50.325 11.782 ( -0.000 0.000 -0.469) 0.469 11.782 ( 0.000 0.000 -0.469) 0.469 11.847 ( -0.000 -0.000 -3.726) 3.726 11.900 ( 0.000 0.000 -0.026) 0.026 12.172 ( -0.000 -0.000 35.943) 35.943 12.366 ( 0.000 0.000 0.058) 0.058 12.425 ( 0.000 0.000 4.679) 4.679 12.799 ( -0.000 -0.000 13.115) 13.115 13.336 ( 0.000 -0.000 -0.017) 0.017 13.362 ( 0.000 0.000 31.483) 31.483 13.370 ( 0.000 -0.000 -59.059) 59.059 13.522 ( 0.000 0.000 29.928) 29.928 13.646 ( 0.000 0.000 -39.722) 39.722 13.768 ( 0.000 0.000 24.101) 24.101 13.768 ( -0.000 -0.000 24.101) 24.101 14.159 ( 0.000 0.000 -15.789) 15.789 14.235 ( -0.000 -0.000 -5.007) 5.007 14.235 ( -0.000 -0.000 -5.007) 5.007 14.309 ( -0.000 0.000 -7.877) 7.877 14.518 ( 0.000 0.000 -20.530) 20.530 14.685 ( 0.000 0.000 1.221) 1.221 14.685 ( -0.000 -0.000 1.221) 1.221 14.763 ( 0.000 0.000 -2.390) 2.390 14.763 ( -0.000 -0.000 -2.390) 2.390 15.098 ( 0.000 0.000 -2.203) 2.203 15.098 ( 0.000 0.000 -2.203) 2.203 15.140 ( 0.000 0.000 -4.082) 4.082 15.140 ( -0.000 0.000 -4.082) 4.082 15.146 ( 0.000 0.000 -0.057) 0.057 15.386 ( 0.000 0.000 0.809) 0.809 15.400 ( 0.000 0.000 -7.016) 7.016 15.400 ( -0.000 -0.000 -7.016) 7.016 15.995 ( -0.000 -0.000 -1.340) 1.340 16.064 ( -0.000 -0.000 8.810) 8.810 16.159 ( 0.000 -0.000 -1.571) 1.571 16.206 ( 0.000 -0.000 -2.521) 2.521 16.206 ( 0.000 0.000 -2.521) 2.521 16.227 ( -0.000 0.000 -7.235) 7.235 16.606 ( 0.000 0.000 6.201) 6.201 17.108 ( 0.000 0.000 -17.580) 17.580 17.214 ( 0.000 0.000 15.031) 15.031 17.402 ( 0.000 0.000 1.942) 1.942 17.402 ( 0.000 0.000 1.942) 1.942 17.568 ( -0.000 0.000 3.886) 3.886 17.628 ( 0.000 0.000 4.618) 4.618 17.628 ( -0.000 0.000 4.618) 4.618 18.215 ( -0.000 -0.000 6.753) 6.753 18.215 ( -0.000 0.000 6.753) 6.753 18.226 ( 0.000 0.000 3.281) 3.281 18.513 ( 0.000 0.000 0.723) 0.723 18.557 ( 0.000 0.000 -12.983) 12.983 18.837 ( 0.000 0.000 -5.787) 5.787 18.837 ( 0.000 0.000 -5.787) 5.787 18.917 ( 0.000 0.000 -5.717) 5.717 19.243 ( 0.000 0.000 -3.695) 3.695 19.359 ( -0.000 0.000 2.219) 2.219 19.548 ( -0.000 -0.000 4.513) 4.513 19.548 ( 0.000 0.000 4.513) 4.513 19.594 ( 0.000 0.000 3.391) 3.391 19.918 ( 0.000 0.000 5.543) 5.543 20.593 ( -0.000 -0.000 -1.705) 1.705 20.862 ( -0.000 -0.000 -1.173) 1.173 20.946 ( 0.000 0.000 -7.878) 7.878 20.946 ( -0.000 0.000 -7.878) 7.878 21.011 ( -0.000 0.000 5.319) 5.319 21.442 ( 0.000 0.000 4.042) 4.042 21.697 ( 0.000 -0.000 0.273) 0.273 21.697 ( 0.000 0.000 0.273) 0.273 21.710 ( 0.000 0.000 -0.019) 0.019 21.710 ( 0.000 0.000 -0.019) 0.019 22.238 ( 0.000 0.000 2.691) 2.691 22.238 ( 0.000 0.000 2.691) 2.691 22.511 ( -0.000 0.000 -5.756) 5.756 22.525 ( -0.000 -0.000 9.587) 9.587 23.062 ( 0.000 0.000 -1.329) 1.329 23.062 ( 0.000 0.000 -1.329) 1.329 23.241 ( 0.000 0.000 -3.027) 3.027 23.738 ( -0.000 -0.000 3.868) 3.868 23.905 ( 0.000 0.000 0.011) 0.011 ======================= Grid point 76 (20/24) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 13.897 0.000 8.694) 16.392 2.331 ( 11.948 0.000 23.751) 26.587 2.405 ( 19.007 0.000 20.196) 27.734 2.585 ( -3.409 0.000 7.468) 8.209 2.792 ( -7.441 0.000 7.118) 10.297 2.836 ( 12.298 0.000 11.089) 16.559 2.843 ( 20.871 0.000 23.945) 31.764 2.981 ( 2.087 0.000 -6.000) 6.352 3.143 ( 14.729 0.000 -3.174) 15.067 3.164 ( -1.121 0.000 -13.312) 13.359 3.211 ( 2.850 0.000 -2.299) 3.662 3.380 ( -0.370 0.000 -5.953) 5.964 3.512 ( 11.309 0.000 -4.892) 12.322 3.680 ( -7.433 0.000 -1.828) 7.655 3.759 ( 3.198 0.000 -5.245) 6.143 3.813 ( -11.367 0.000 -0.268) 11.370 3.840 ( -7.380 0.000 0.793) 7.422 3.862 ( -2.268 0.000 -2.161) 3.133 3.888 ( -3.156 0.000 3.936) 5.045 4.103 ( 5.394 0.000 6.378) 8.353 4.327 ( 0.755 0.000 5.229) 5.283 4.363 ( -9.792 0.000 -0.035) 9.792 4.416 ( -3.904 0.000 -3.536) 5.267 4.520 ( 4.730 0.000 10.752) 11.746 4.608 ( 6.571 0.000 18.882) 19.993 4.686 ( 2.318 0.000 2.136) 3.152 4.690 ( 2.344 0.000 2.246) 3.246 4.739 ( -8.602 0.000 -1.194) 8.685 4.756 ( 5.288 0.000 -0.757) 5.342 4.769 ( 11.841 0.000 8.664) 14.673 4.885 ( -3.177 0.000 -1.588) 3.552 5.016 ( 0.674 0.000 -10.413) 10.435 5.120 ( 1.069 0.000 -3.788) 3.936 5.149 ( 2.822 0.000 -13.234) 13.531 5.201 ( -5.698 0.000 -8.464) 10.203 5.249 ( 6.781 0.000 -19.145) 20.311 5.374 ( -11.734 0.000 3.014) 12.115 5.411 ( 13.134 0.000 -1.149) 13.185 5.634 ( -5.667 0.000 -11.086) 12.451 5.821 ( 5.002 0.000 -3.674) 6.206 5.905 ( -3.458 0.000 -6.232) 7.127 6.144 ( -11.845 0.000 -1.126) 11.898 6.153 ( -1.305 0.000 2.565) 2.878 6.181 ( -1.746 0.000 -0.393) 1.790 6.199 ( 6.890 0.000 -5.232) 8.651 6.248 ( 5.431 0.000 -0.909) 5.506 6.308 ( -0.247 0.000 0.449) 0.512 6.370 ( -2.588 0.000 -5.164) 5.776 6.392 ( -7.346 0.000 -2.355) 7.714 6.447 ( -0.223 0.000 1.286) 1.306 6.538 ( 6.253 0.000 4.723) 7.836 6.737 ( -10.770 0.000 -0.744) 10.796 6.875 ( 4.542 0.000 7.400) 8.683 6.885 ( 1.283 0.000 0.145) 1.291 7.033 ( 5.725 0.000 0.543) 5.750 7.068 ( 7.521 0.000 3.425) 8.265 7.135 ( -0.309 0.000 0.701) 0.766 7.179 ( -11.172 0.000 -1.226) 11.239 7.199 ( 5.426 0.000 -5.978) 8.074 7.250 ( 1.054 0.000 0.121) 1.061 7.302 ( -12.200 0.000 3.443) 12.677 7.398 ( -8.848 0.000 2.907) 9.314 7.554 ( -2.330 0.000 3.099) 3.877 7.605 ( -1.070 0.000 -1.669) 1.983 7.677 ( 10.789 0.000 2.445) 11.063 7.731 ( -7.108 0.000 7.411) 10.269 7.846 ( 1.139 0.000 2.764) 2.989 7.892 ( -10.033 0.000 0.038) 10.033 7.975 ( -0.321 0.000 2.176) 2.200 8.016 ( -6.246 0.000 -0.893) 6.309 8.034 ( -4.409 0.000 -1.409) 4.629 8.182 ( -0.173 0.000 4.525) 4.528 8.206 ( -4.853 0.000 -1.309) 5.026 8.283 ( 1.858 0.000 1.057) 2.138 8.492 ( 13.128 0.000 6.930) 14.845 8.530 ( 7.676 0.000 1.445) 7.811 8.586 ( 17.055 0.000 -2.114) 17.186 8.672 ( 14.882 0.000 -0.213) 14.883 8.739 ( 16.004 0.000 0.244) 16.006 8.796 ( 4.983 0.000 -2.556) 5.601 8.901 ( 6.577 0.000 -3.886) 7.639 9.018 ( 3.461 0.000 0.750) 3.541 9.082 ( 1.107 0.000 -0.718) 1.320 9.188 ( -5.960 0.000 0.590) 5.989 9.222 ( 2.186 0.000 -5.759) 6.160 9.237 ( 1.403 0.000 3.073) 3.378 9.293 ( 7.095 0.000 -9.461) 11.826 9.297 ( 21.227 0.000 -1.169) 21.259 9.387 ( -3.701 0.000 9.312) 10.021 9.425 ( -0.245 0.000 4.893) 4.899 9.461 ( -7.594 0.000 2.797) 8.093 9.571 ( -6.759 0.000 -5.631) 8.797 9.577 ( 29.538 0.000 2.587) 29.651 9.652 ( -0.457 0.000 -0.740) 0.870 9.742 ( -3.218 0.000 3.579) 4.813 9.801 ( -7.077 0.000 7.493) 10.307 9.831 ( 1.867 0.000 0.490) 1.930 9.871 ( 3.456 0.000 -0.385) 3.477 10.100 ( -13.791 0.000 13.844) 19.541 10.110 ( -0.899 0.000 10.434) 10.473 10.372 ( -26.307 0.000 -0.084) 26.307 10.431 ( -10.799 0.000 -5.433) 12.089 10.471 ( 7.129 0.000 12.318) 14.232 10.478 ( -3.596 0.000 -5.154) 6.285 10.513 ( -5.376 0.000 0.999) 5.468 10.633 ( -4.275 0.000 0.463) 4.300 10.657 ( 2.400 0.000 0.555) 2.464 10.716 ( -11.285 0.000 -9.535) 14.774 10.840 ( -4.761 0.000 -2.795) 5.521 10.912 ( -13.773 0.000 7.225) 15.553 11.138 ( 13.416 0.000 16.765) 21.472 11.224 ( -8.265 0.000 3.430) 8.948 11.611 ( -0.496 0.000 8.627) 8.641 11.890 ( 11.431 0.000 -7.952) 13.925 11.946 ( 17.581 0.000 -24.808) 30.406 12.164 ( 13.698 0.000 2.884) 13.999 12.174 ( 22.072 0.000 -10.882) 24.609 12.335 ( 5.880 0.000 25.705) 26.369 12.366 ( 0.110 0.000 0.526) 0.538 12.438 ( 0.972 0.000 7.603) 7.665 12.851 ( 5.699 0.000 2.383) 6.177 13.006 ( -25.272 0.000 37.027) 44.830 13.216 ( -27.642 0.000 20.045) 34.145 13.277 ( -18.134 0.000 -32.512) 37.227 13.413 ( 10.263 0.000 0.127) 10.263 13.512 ( -19.624 0.000 -20.405) 28.310 13.655 ( -6.474 0.000 -26.801) 27.572 13.694 ( -15.750 0.000 -23.249) 28.082 13.880 ( -45.899 0.000 0.039) 45.899 14.106 ( -16.995 0.000 -15.099) 22.734 14.171 ( -19.913 0.000 -13.983) 24.332 14.243 ( 11.144 0.000 8.810) 14.206 14.349 ( 9.444 0.000 0.239) 9.447 14.512 ( -5.886 0.000 -1.435) 6.058 14.607 ( -5.359 0.000 1.341) 5.524 14.608 ( -2.278 0.000 0.687) 2.379 14.729 ( -1.962 0.000 -0.397) 2.002 14.935 ( 11.961 0.000 2.798) 12.284 15.061 ( -8.145 0.000 0.488) 8.160 15.109 ( -2.876 0.000 0.294) 2.891 15.151 ( -1.189 0.000 -4.805) 4.950 15.207 ( 8.837 0.000 -1.698) 8.999 15.413 ( -0.675 0.000 2.430) 2.522 15.428 ( 4.547 0.000 -5.374) 7.039 15.630 ( 2.345 0.000 2.582) 3.488 15.810 ( 3.737 0.000 -8.212) 9.023 16.036 ( -3.236 0.000 8.064) 8.689 16.115 ( -7.403 0.000 -0.205) 7.406 16.191 ( 6.697 0.000 -7.001) 9.688 16.544 ( 24.960 0.000 -3.907) 25.264 16.750 ( 12.457 0.000 2.872) 12.784 16.991 ( 8.695 0.000 8.317) 12.032 17.105 ( 0.636 0.000 -13.263) 13.278 17.345 ( -8.504 0.000 -4.188) 9.479 17.476 ( 4.147 0.000 0.192) 4.152 17.497 ( 44.515 0.000 7.274) 45.106 17.510 ( -5.280 0.000 3.964) 6.603 17.617 ( 0.387 0.000 1.671) 1.716 17.675 ( 15.394 0.000 5.731) 16.426 18.143 ( -6.891 0.000 4.256) 8.100 18.268 ( 8.471 0.000 3.097) 9.019 18.343 ( 4.819 0.000 4.402) 6.527 18.585 ( 4.260 0.000 -0.562) 4.296 18.638 ( 9.018 0.000 -9.180) 12.869 18.858 ( 2.876 0.000 -2.846) 4.046 18.945 ( 11.138 0.000 -0.900) 11.174 19.034 ( 11.919 0.000 -6.320) 13.491 19.269 ( 0.963 0.000 -2.407) 2.593 19.274 ( -6.940 0.000 0.701) 6.975 19.472 ( -5.493 0.000 6.292) 8.353 19.532 ( -1.219 0.000 -0.458) 1.302 19.582 ( -1.640 0.000 -2.165) 2.716 19.953 ( 0.555 0.000 5.812) 5.839 20.555 ( -4.714 0.000 1.522) 4.953 20.802 ( -8.533 0.000 2.695) 8.948 20.887 ( 2.849 0.000 0.447) 2.884 20.990 ( 3.020 0.000 -6.299) 6.985 21.043 ( -3.945 0.000 0.539) 3.982 21.160 ( -23.453 0.000 6.887) 24.443 21.329 ( -21.494 0.000 -8.617) 23.157 21.696 ( -0.129 0.000 0.226) 0.260 21.704 ( -0.517 0.000 0.063) 0.520 21.856 ( 7.230 0.000 0.432) 7.243 22.122 ( -9.165 0.000 5.272) 10.573 22.305 ( 6.905 0.000 1.608) 7.090 22.508 ( -4.235 0.000 4.464) 6.153 22.575 ( -2.860 0.000 -0.601) 2.923 22.980 ( -8.156 0.000 -1.370) 8.270 23.022 ( 2.402 0.000 -1.662) 2.921 23.300 ( 4.412 0.000 -2.935) 5.299 23.792 ( 5.602 0.000 2.203) 6.019 23.979 ( 5.134 0.000 0.291) 5.143 ======================= Grid point 77 (21/24) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 15.300 0.000 6.117) 16.478 2.316 ( -14.880 0.000 3.615) 15.312 2.597 ( 8.116 0.000 8.639) 11.854 2.728 ( -4.634 0.000 6.236) 7.769 2.827 ( 21.275 0.000 13.121) 24.996 3.115 ( 16.142 0.000 4.495) 16.756 3.116 ( -4.018 0.000 22.231) 22.591 3.144 ( 11.139 0.000 17.988) 21.158 3.240 ( 11.415 0.000 -0.746) 11.440 3.256 ( 8.646 0.000 18.926) 20.808 3.351 ( -4.442 0.000 5.791) 7.298 3.440 ( 1.143 0.000 9.700) 9.767 3.458 ( 4.082 0.000 2.364) 4.717 3.501 ( -15.720 0.000 0.543) 15.730 3.642 ( -12.583 0.000 -1.345) 12.654 3.740 ( -11.409 0.000 3.943) 12.071 3.820 ( 17.028 0.000 -20.160) 26.389 3.971 ( 8.914 0.000 -5.099) 10.269 3.994 ( 8.150 0.000 -22.592) 24.017 4.060 ( -2.561 0.000 -0.053) 2.562 4.190 ( -8.499 0.000 3.457) 9.175 4.278 ( -12.125 0.000 -14.517) 18.914 4.314 ( -2.404 0.000 9.932) 10.219 4.461 ( -13.228 0.000 -0.860) 13.256 4.535 ( 5.914 0.000 -2.185) 6.305 4.713 ( 2.253 0.000 2.033) 3.035 4.716 ( 1.265 0.000 -1.771) 2.177 4.727 ( -1.374 0.000 -1.617) 2.122 4.755 ( -1.567 0.000 -6.569) 6.753 4.771 ( -11.379 0.000 0.318) 11.383 4.937 ( 5.487 0.000 1.284) 5.636 5.004 ( 0.226 0.000 -1.542) 1.559 5.240 ( 13.523 0.000 0.499) 13.532 5.257 ( 6.098 0.000 -9.952) 11.671 5.279 ( 4.862 0.000 -12.008) 12.955 5.392 ( 9.687 0.000 10.444) 14.245 5.413 ( 4.388 0.000 -7.373) 8.580 5.510 ( -7.144 0.000 -3.427) 7.923 5.720 ( 16.822 0.000 3.633) 17.210 5.817 ( -5.518 0.000 3.881) 6.746 5.890 ( 3.090 0.000 -0.034) 3.090 5.932 ( -10.019 0.000 3.692) 10.677 6.024 ( -8.060 0.000 0.190) 8.063 6.105 ( -11.681 0.000 -2.369) 11.918 6.139 ( -0.071 0.000 -2.956) 2.957 6.262 ( -7.001 0.000 -5.690) 9.021 6.299 ( 4.494 0.000 2.677) 5.230 6.379 ( -1.345 0.000 -3.730) 3.965 6.486 ( 15.955 0.000 -2.723) 16.186 6.565 ( 8.545 0.000 -2.321) 8.854 6.598 ( 0.031 0.000 -3.400) 3.400 6.651 ( 3.845 0.000 5.498) 6.709 6.756 ( -13.539 0.000 -2.773) 13.820 6.886 ( -16.152 0.000 -1.038) 16.185 6.957 ( -1.131 0.000 -1.125) 1.595 6.968 ( 3.953 0.000 2.805) 4.847 7.019 ( -6.265 0.000 -1.767) 6.509 7.146 ( -11.218 0.000 5.574) 12.527 7.195 ( 4.224 0.000 1.128) 4.372 7.324 ( -4.848 0.000 -4.792) 6.817 7.378 ( 7.037 0.000 1.859) 7.279 7.391 ( 6.840 0.000 2.034) 7.136 7.391 ( 1.589 0.000 0.327) 1.622 7.524 ( -5.886 0.000 0.326) 5.895 7.752 ( -0.383 0.000 -0.381) 0.540 7.769 ( -0.026 0.000 -1.084) 1.084 7.814 ( 1.148 0.000 4.101) 4.259 7.828 ( -2.874 0.000 4.226) 5.111 7.935 ( 5.891 0.000 1.291) 6.031 7.980 ( 1.023 0.000 -0.423) 1.107 8.009 ( -1.406 0.000 0.866) 1.651 8.082 ( -7.057 0.000 -0.223) 7.061 8.177 ( 0.632 0.000 4.101) 4.149 8.241 ( -4.740 0.000 3.028) 5.625 8.718 ( 9.584 0.000 5.197) 10.902 8.837 ( 20.692 0.000 0.709) 20.704 8.862 ( -2.436 0.000 2.760) 3.681 8.931 ( 9.697 0.000 1.783) 9.860 8.969 ( 5.517 0.000 2.066) 5.891 8.974 ( 2.129 0.000 1.201) 2.444 9.071 ( -3.515 0.000 -4.575) 5.769 9.109 ( 30.472 0.000 1.513) 30.510 9.121 ( 1.400 0.000 7.190) 7.325 9.163 ( 11.744 0.000 2.989) 12.119 9.218 ( -6.218 0.000 2.650) 6.759 9.281 ( -1.584 0.000 5.626) 5.844 9.301 ( 5.210 0.000 -5.302) 7.433 9.303 ( -2.924 0.000 7.759) 8.291 9.391 ( -4.827 0.000 10.639) 11.683 9.426 ( -7.914 0.000 -3.050) 8.482 9.458 ( 0.237 0.000 -2.563) 2.574 9.547 ( 2.931 0.000 -9.496) 9.938 9.562 ( -9.111 0.000 0.910) 9.156 9.587 ( -9.960 0.000 4.484) 10.923 9.651 ( -3.363 0.000 -6.041) 6.914 9.790 ( -2.229 0.000 -5.125) 5.589 9.932 ( -29.672 0.000 3.168) 29.841 9.946 ( -0.474 0.000 -3.705) 3.735 10.014 ( -4.434 0.000 -3.924) 5.921 10.136 ( 6.920 0.000 -4.229) 8.110 10.211 ( -20.657 0.000 -26.101) 33.286 10.249 ( 20.023 0.000 -2.360) 20.162 10.293 ( 10.846 0.000 -1.189) 10.911 10.459 ( 17.036 0.000 -1.594) 17.110 10.566 ( 0.544 0.000 4.008) 4.045 10.591 ( 1.214 0.000 0.305) 1.251 10.615 ( -0.721 0.000 0.358) 0.805 10.634 ( -4.546 0.000 -3.623) 5.813 10.830 ( 10.538 0.000 2.367) 10.801 10.900 ( 27.265 0.000 -0.583) 27.272 11.175 ( -7.096 0.000 20.046) 21.265 11.624 ( 28.634 0.000 38.071) 47.637 11.632 ( 4.853 0.000 33.485) 33.835 11.930 ( -50.644 0.000 16.376) 53.226 12.039 ( 0.812 0.000 3.316) 3.414 12.104 ( -49.238 0.000 12.519) 50.805 12.146 ( -1.019 0.000 8.455) 8.516 12.293 ( -12.316 0.000 11.583) 16.907 12.347 ( 2.863 0.000 1.492) 3.228 12.370 ( -0.657 0.000 1.906) 2.016 12.635 ( 10.348 0.000 -2.174) 10.574 12.811 ( 16.190 0.000 -23.993) 28.944 12.842 ( -9.353 0.000 18.274) 20.528 13.087 ( 4.744 0.000 -16.302) 16.979 13.222 ( -14.602 0.000 -1.357) 14.665 13.267 ( -24.975 0.000 -38.913) 46.238 13.423 ( 5.296 0.000 -25.062) 25.616 13.611 ( -6.103 0.000 -15.634) 16.783 13.783 ( 24.991 0.000 0.517) 24.996 13.804 ( -9.144 0.000 -36.570) 37.696 13.849 ( -11.188 0.000 -33.776) 35.581 14.264 ( -21.739 0.000 0.942) 21.759 14.489 ( 12.679 0.000 7.587) 14.776 14.565 ( 10.046 0.000 0.727) 10.072 14.600 ( 7.263 0.000 1.518) 7.420 14.662 ( -5.344 0.000 4.744) 7.146 14.679 ( 0.684 0.000 1.358) 1.520 14.819 ( -14.629 0.000 -0.936) 14.659 15.048 ( -0.574 0.000 3.392) 3.440 15.087 ( -3.869 0.000 -0.754) 3.942 15.174 ( 9.957 0.000 1.891) 10.135 15.334 ( -6.269 0.000 2.472) 6.739 15.423 ( 11.092 0.000 5.325) 12.304 15.527 ( 2.173 0.000 1.140) 2.454 15.746 ( 5.824 0.000 3.889) 7.003 15.822 ( -1.986 0.000 -1.011) 2.228 15.948 ( -3.873 0.000 5.245) 6.520 15.974 ( -5.790 0.000 1.928) 6.102 16.422 ( 16.169 0.000 -0.642) 16.181 16.732 ( -10.125 0.000 10.131) 14.323 16.968 ( 5.151 0.000 -8.630) 10.050 17.017 ( 12.920 0.000 -1.313) 12.987 17.138 ( 1.136 0.000 -7.230) 7.319 17.144 ( -10.256 0.000 -14.614) 17.853 17.394 ( -5.111 0.000 2.632) 5.749 17.413 ( -6.989 0.000 1.586) 7.167 17.752 ( 10.840 0.000 -2.988) 11.245 17.968 ( -10.529 0.000 -0.769) 10.557 18.069 ( 19.023 0.000 16.356) 25.088 18.282 ( 10.999 0.000 4.097) 11.737 18.339 ( 5.664 0.000 0.449) 5.682 18.554 ( -1.102 0.000 -2.763) 2.975 18.722 ( 28.110 0.000 -1.845) 28.170 18.866 ( 13.280 0.000 -2.363) 13.488 18.972 ( 8.770 0.000 2.862) 9.225 19.096 ( -5.260 0.000 -4.358) 6.831 19.133 ( -7.404 0.000 -5.076) 8.977 19.171 ( -10.090 0.000 5.495) 11.489 19.304 ( 15.439 0.000 -2.187) 15.593 19.456 ( 3.338 0.000 -3.308) 4.699 19.530 ( -3.532 0.000 -4.565) 5.772 19.619 ( 0.416 0.000 3.172) 3.199 19.843 ( 3.668 0.000 2.498) 4.438 20.422 ( -38.205 0.000 2.858) 38.312 20.528 ( 4.330 0.000 5.153) 6.731 20.657 ( -7.192 0.000 3.916) 8.189 20.961 ( 4.018 0.000 0.888) 4.115 21.015 ( -0.902 0.000 -2.107) 2.292 21.032 ( -1.316 0.000 3.541) 3.778 21.095 ( -7.663 0.000 -2.825) 8.167 21.693 ( -0.074 0.000 0.130) 0.149 21.695 ( -0.298 0.000 0.079) 0.308 21.921 ( 1.078 0.000 -1.434) 1.794 21.973 ( -4.788 0.000 2.396) 5.354 22.388 ( -2.780 0.000 0.991) 2.951 22.451 ( -7.194 0.000 3.834) 8.151 22.501 ( 12.647 0.000 -0.320) 12.651 22.764 ( -13.186 0.000 -1.260) 13.246 23.171 ( 9.627 0.000 -2.422) 9.927 23.316 ( -3.876 0.000 -2.018) 4.370 23.937 ( 7.554 0.000 0.786) 7.595 24.028 ( -1.055 0.000 0.513) 1.173 ======================= Grid point 81 (22/24) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 9.053 9.053 8.060) 15.128 2.466 ( 11.538 11.538 19.821) 25.673 2.532 ( -9.086 -9.086 2.486) 13.088 2.597 ( 17.474 17.474 16.127) 29.509 2.866 ( 6.799 6.799 8.029) 12.527 2.939 ( 11.403 11.403 25.103) 29.837 2.947 ( 3.325 3.325 -7.302) 8.685 3.046 ( 10.904 10.904 20.519) 25.668 3.046 ( -5.873 -5.873 0.173) 8.307 3.191 ( -1.066 -1.066 1.355) 2.027 3.267 ( 11.672 11.672 -5.211) 17.310 3.489 ( 5.963 5.963 -10.402) 13.391 3.532 ( 5.198 5.198 -2.260) 7.691 3.658 ( -4.363 -4.363 2.253) 6.568 3.724 ( 0.564 0.564 -4.555) 4.624 3.790 ( 3.464 3.464 -11.230) 12.252 3.795 ( -3.570 -3.570 -8.272) 9.691 3.894 ( 0.918 0.918 1.256) 1.807 3.978 ( 1.656 1.656 7.857) 8.199 4.121 ( 2.055 2.055 3.708) 4.711 4.230 ( -8.812 -8.812 1.050) 12.506 4.424 ( -2.298 -2.298 -0.915) 3.376 4.468 ( 2.272 2.272 -4.082) 5.195 4.580 ( -3.728 -3.728 13.016) 14.043 4.581 ( 0.652 0.652 10.500) 10.541 4.682 ( 2.839 2.839 10.581) 11.317 4.717 ( -1.097 -1.097 0.823) 1.756 4.730 ( 5.768 5.768 7.818) 11.298 4.746 ( 2.575 2.575 -1.361) 3.887 4.811 ( -2.531 -2.531 -0.960) 3.706 4.832 ( -4.041 -4.041 -6.730) 8.829 4.919 ( -2.482 -2.482 -11.691) 12.207 5.057 ( -1.099 -1.099 1.606) 2.234 5.155 ( -1.878 -1.878 -11.355) 11.661 5.228 ( 1.296 1.296 -3.645) 4.079 5.313 ( 1.134 1.134 -8.988) 9.130 5.328 ( 0.713 0.713 -19.182) 19.209 5.494 ( 7.370 7.370 -2.350) 10.685 5.629 ( 2.559 2.559 5.655) 6.714 5.745 ( -6.141 -6.141 -2.428) 9.018 5.873 ( -6.524 -6.524 -3.163) 9.754 5.963 ( -1.386 -1.386 -1.833) 2.683 6.061 ( -6.008 -6.008 2.654) 8.902 6.109 ( -6.271 -6.271 -9.909) 13.298 6.263 ( 5.722 5.722 -1.615) 8.252 6.324 ( -3.987 -3.987 -5.323) 7.755 6.361 ( 1.004 1.004 -0.520) 1.512 6.395 ( 0.236 0.236 2.311) 2.335 6.415 ( -3.003 -3.003 -1.207) 4.415 6.428 ( 6.166 6.166 -3.432) 9.371 6.589 ( 4.484 4.484 5.399) 8.329 6.714 ( 0.245 0.245 0.419) 0.544 6.882 ( 3.200 3.200 -0.227) 4.531 6.976 ( -7.592 -7.592 -0.280) 10.741 6.989 ( -9.759 -9.759 -1.992) 13.945 7.026 ( 3.659 3.659 -0.476) 5.196 7.093 ( 5.899 5.899 8.590) 11.975 7.223 ( 4.538 4.538 2.855) 7.025 7.239 ( 3.862 3.862 -6.116) 8.200 7.271 ( -4.847 -4.847 4.635) 8.275 7.337 ( -0.595 -0.595 4.279) 4.361 7.382 ( -8.710 -8.710 -1.506) 12.410 7.387 ( -1.858 -1.858 0.144) 2.632 7.526 ( -4.359 -4.359 2.829) 6.783 7.674 ( 5.358 5.358 -0.382) 7.586 7.728 ( 2.017 2.017 4.262) 5.128 7.742 ( -8.292 -8.292 6.895) 13.604 7.815 ( -6.295 -6.295 -4.031) 9.773 8.029 ( -0.765 -0.765 4.923) 5.041 8.040 ( -4.460 -4.460 -0.147) 6.310 8.110 ( 0.558 0.558 4.872) 4.935 8.122 ( -1.854 -1.854 -2.459) 3.595 8.234 ( 5.643 5.643 -2.881) 8.485 8.368 ( 3.919 3.919 2.585) 6.115 8.483 ( 6.429 6.429 -0.420) 9.101 8.575 ( 5.508 5.508 4.315) 8.904 8.637 ( 7.645 7.645 1.764) 10.955 8.789 ( 0.579 0.579 -2.942) 3.054 8.851 ( 11.237 11.237 1.326) 15.946 8.954 ( 4.038 4.038 -5.365) 7.836 8.979 ( 19.765 19.765 0.430) 27.955 9.084 ( -4.297 -4.297 1.804) 6.339 9.143 ( 5.553 5.553 6.732) 10.344 9.182 ( -0.278 -0.278 1.824) 1.866 9.279 ( 12.126 12.126 0.249) 17.150 9.305 ( 2.982 2.982 -0.803) 4.293 9.313 ( 2.696 2.696 3.339) 5.068 9.379 ( -6.348 -6.348 1.150) 9.051 9.406 ( 7.194 7.194 -7.058) 12.382 9.463 ( 3.914 3.914 2.572) 6.103 9.468 ( -5.733 -5.733 -6.740) 10.543 9.599 ( 12.117 12.117 -1.882) 17.239 9.602 ( 7.680 7.680 3.761) 11.493 9.605 ( 1.618 1.618 -0.584) 2.362 9.703 ( -12.893 -12.893 1.689) 18.312 9.751 ( -0.056 -0.056 3.615) 3.616 9.839 ( -11.753 -11.753 8.036) 18.463 9.878 ( 2.939 2.939 -1.511) 4.423 9.929 ( 2.760 2.760 0.752) 3.976 10.070 ( -4.657 -4.657 -3.315) 7.374 10.239 ( -7.278 -7.278 -4.586) 11.269 10.329 ( 0.722 0.722 6.892) 6.968 10.460 ( -3.355 -3.355 11.431) 12.376 10.515 ( -2.387 -2.387 1.532) 3.707 10.538 ( -0.221 -0.221 -1.523) 1.555 10.599 ( 2.784 2.784 2.197) 4.509 10.635 ( -0.260 -0.260 -0.126) 0.389 10.679 ( 1.786 1.786 1.596) 2.988 10.823 ( 0.724 0.724 6.950) 7.025 11.108 ( 0.350 0.350 6.171) 6.191 11.280 ( -3.306 -3.306 -23.805) 24.260 11.336 ( 11.004 11.004 25.953) 30.261 11.698 ( 0.813 0.813 -11.125) 11.184 11.715 ( -2.904 -2.904 -0.035) 4.107 11.880 ( 0.310 0.310 19.754) 19.759 11.961 ( 5.209 5.209 -1.886) 7.604 12.341 ( 3.794 3.794 2.466) 5.905 12.357 ( -1.702 -1.702 1.525) 2.849 12.474 ( 2.049 2.049 22.489) 22.675 12.572 ( 14.204 14.204 -11.515) 23.154 12.572 ( -26.298 -26.298 35.168) 51.186 12.835 ( -0.030 -0.030 1.764) 1.764 13.194 ( -22.378 -22.378 4.332) 31.943 13.258 ( -8.235 -8.235 -42.618) 44.180 13.358 ( -20.664 -20.664 -25.771) 38.964 13.440 ( -4.654 -4.654 -31.768) 32.443 13.561 ( -37.344 -37.344 -0.430) 52.814 13.687 ( -8.388 -8.388 6.714) 13.631 13.778 ( 17.481 17.481 -3.588) 24.981 13.860 ( -24.355 -24.355 -10.523) 36.015 13.918 ( -12.583 -12.583 -14.025) 22.657 13.971 ( -9.708 -9.708 16.081) 21.144 14.246 ( -0.933 -0.933 -2.456) 2.788 14.531 ( 3.787 3.787 0.178) 5.358 14.623 ( -0.686 -0.686 -16.931) 16.959 14.636 ( -7.185 -7.185 2.542) 10.475 14.733 ( 6.048 6.048 0.990) 8.610 14.831 ( -9.621 -9.621 1.914) 13.740 14.917 ( 4.638 4.638 5.309) 8.438 14.948 ( -5.384 -5.384 -1.661) 7.793 15.155 ( -1.771 -1.771 -8.810) 9.159 15.194 ( 1.111 1.111 1.795) 2.386 15.229 ( -0.568 -0.568 -1.575) 1.768 15.445 ( -1.596 -1.596 6.774) 7.140 15.609 ( 0.433 0.433 -12.654) 12.669 15.883 ( 9.644 9.644 0.490) 13.647 15.991 ( -3.078 -3.078 4.918) 6.567 16.528 ( 21.334 21.334 3.896) 30.422 16.550 ( 7.403 7.403 0.502) 10.482 16.802 ( 12.140 12.140 -4.156) 17.664 16.945 ( 8.539 8.539 -1.878) 12.221 17.106 ( 5.186 5.186 -4.732) 8.729 17.256 ( 8.416 8.416 4.749) 12.815 17.348 ( -6.322 -6.322 -3.505) 9.603 17.454 ( -1.183 -1.183 6.174) 6.397 17.455 ( 12.703 12.703 -9.121) 20.148 17.528 ( 13.919 13.919 4.751) 20.250 17.661 ( 6.562 6.562 2.995) 9.752 17.796 ( 14.585 14.585 5.067) 21.240 18.197 ( 2.376 2.376 -0.988) 3.502 18.217 ( 1.281 1.281 4.816) 5.145 18.396 ( 1.324 1.324 10.292) 10.461 18.687 ( 6.745 6.745 -8.874) 13.028 18.691 ( 6.510 6.510 -1.026) 9.264 18.893 ( 0.836 0.836 -5.154) 5.288 19.017 ( 8.190 8.190 1.496) 11.679 19.069 ( 6.224 6.224 -3.159) 9.352 19.153 ( -8.177 -8.177 -3.982) 12.230 19.304 ( 2.132 2.132 -2.135) 3.694 19.512 ( 1.646 1.646 0.761) 2.449 19.547 ( -0.051 -0.051 2.937) 2.937 19.562 ( 1.312 1.312 0.183) 1.864 19.974 ( -0.213 -0.213 4.206) 4.217 20.544 ( -2.364 -2.364 1.966) 3.878 20.710 ( -7.304 -7.304 -0.556) 10.344 20.896 ( -7.846 -7.846 12.503) 16.716 20.922 ( 1.300 1.300 1.554) 2.408 20.988 ( -8.843 -8.843 -0.433) 12.513 21.157 ( -3.114 -3.114 -12.248) 13.016 21.274 ( -16.175 -16.175 -1.015) 22.897 21.275 ( -11.594 -11.594 0.650) 16.409 21.638 ( -3.980 -3.980 1.497) 5.824 21.933 ( 2.178 2.178 -0.698) 3.159 22.105 ( -5.434 -5.434 1.837) 7.901 22.254 ( 0.901 0.901 4.022) 4.219 22.493 ( -5.269 -5.269 -2.497) 7.859 22.777 ( 8.009 8.009 3.400) 11.826 22.859 ( -1.190 -1.190 6.421) 6.638 23.111 ( 3.513 3.513 -6.327) 8.045 23.291 ( 0.328 0.328 -4.308) 4.333 23.825 ( 3.515 3.515 1.572) 5.213 24.007 ( 1.839 1.839 0.457) 2.641 ======================= Grid point 82 (23/24) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 11.180 0.315 5.860) 12.627 2.276 ( -14.139 -5.925 3.040) 15.629 2.654 ( 6.681 3.719 7.781) 10.909 2.804 ( -9.017 2.999 4.060) 10.333 2.964 ( 16.271 12.355 12.307) 23.851 3.078 ( 10.634 2.136 8.511) 13.787 3.141 ( 5.083 -0.368 5.243) 7.311 3.164 ( 6.237 3.065 15.722) 17.190 3.221 ( 11.022 4.457 15.144) 19.254 3.320 ( 9.832 10.272 15.914) 21.341 3.452 ( -6.816 6.266 3.957) 10.069 3.482 ( -5.589 5.424 4.185) 8.842 3.552 ( 8.070 11.288 7.915) 15.975 3.665 ( 1.438 8.891 0.468) 9.019 3.722 ( -3.975 10.653 -4.434) 12.205 3.800 ( 12.319 0.203 -15.944) 20.150 3.868 ( -2.252 3.091 -2.922) 4.813 3.974 ( 0.072 2.696 -9.663) 10.032 3.980 ( -1.502 0.364 -2.144) 2.643 4.020 ( 1.350 -3.950 -3.689) 5.571 4.127 ( -6.820 -5.213 -1.789) 8.768 4.266 ( -13.199 -1.375 -1.679) 13.377 4.408 ( -3.675 3.874 1.324) 5.501 4.475 ( -3.339 -2.025 4.365) 5.857 4.535 ( -2.521 -0.339 -1.116) 2.778 4.615 ( 0.556 -6.422 4.556) 7.893 4.683 ( -4.509 -2.362 -2.196) 5.544 4.721 ( -8.267 -5.883 0.123) 10.147 4.769 ( 4.669 -0.620 -5.858) 7.517 4.807 ( 1.226 3.419 -6.015) 7.027 4.894 ( 0.510 -7.737 -7.732) 10.950 4.955 ( 0.856 -6.278 5.708) 8.528 5.053 ( 3.590 -3.846 -7.567) 9.217 5.141 ( -0.261 -4.122 -10.489) 11.273 5.350 ( 13.034 4.770 8.824) 16.447 5.420 ( 7.357 1.655 -3.668) 8.386 5.490 ( 11.249 1.099 -5.125) 12.410 5.553 ( -3.142 -4.392 -2.526) 5.962 5.653 ( 1.687 -4.091 0.256) 4.432 5.666 ( -8.248 -3.816 -0.499) 9.102 5.776 ( 3.682 -4.837 4.009) 7.282 5.945 ( -11.396 -2.879 -5.386) 12.929 5.975 ( -0.459 2.423 0.451) 2.507 6.020 ( -3.470 -3.959 -2.585) 5.865 6.208 ( 1.052 1.074 1.737) 2.297 6.284 ( -4.673 -3.097 -1.061) 5.706 6.337 ( 1.056 4.052 -1.775) 4.548 6.416 ( -2.458 6.904 -0.130) 7.329 6.473 ( 7.634 -1.414 -2.445) 8.139 6.512 ( 8.370 -2.980 -2.143) 9.139 6.709 ( -11.684 -0.296 -1.672) 11.807 6.728 ( 7.263 4.555 4.779) 9.815 6.764 ( -11.042 -5.048 -0.032) 12.142 6.804 ( 2.605 5.671 -2.918) 6.889 6.967 ( 3.252 2.327 2.096) 4.515 7.052 ( -4.993 4.260 0.538) 6.585 7.070 ( -0.957 -2.095 0.097) 2.305 7.162 ( -7.338 4.825 -0.426) 8.793 7.187 ( -5.175 -9.794 -1.671) 11.203 7.211 ( -3.483 -4.371 0.566) 5.617 7.366 ( 6.206 2.133 2.414) 6.993 7.408 ( 6.940 0.059 1.312) 7.063 7.443 ( 3.246 0.350 1.177) 3.470 7.482 ( -6.841 6.142 1.760) 9.360 7.642 ( 5.927 -3.845 1.443) 7.211 7.715 ( -0.373 -2.148 -1.650) 2.734 7.759 ( 2.249 1.145 1.545) 2.959 7.872 ( -5.551 0.433 2.142) 5.965 7.902 ( 1.108 -2.629 4.341) 5.195 7.961 ( -4.598 -5.004 3.336) 7.571 8.027 ( -1.829 -4.624 -0.471) 4.995 8.084 ( -3.354 -2.945 -2.242) 4.995 8.320 ( 5.048 13.813 1.587) 14.792 8.439 ( -5.630 16.356 3.008) 17.557 8.623 ( 16.940 -14.500 2.312) 22.418 8.728 ( 4.315 -1.077 2.860) 5.288 8.806 ( 0.941 -5.136 -2.573) 5.820 8.892 ( 15.632 -1.135 0.196) 15.674 8.969 ( 0.259 -1.213 -0.226) 1.260 8.997 ( 0.260 -2.586 -2.381) 3.525 9.097 ( -10.929 -9.236 -2.371) 14.504 9.124 ( -4.651 -8.355 0.502) 9.576 9.160 ( -10.968 -2.843 2.639) 11.634 9.207 ( -1.535 5.935 7.481) 9.672 9.240 ( 0.566 4.852 0.386) 4.900 9.282 ( 1.233 4.184 3.032) 5.313 9.315 ( -0.600 3.719 0.988) 3.894 9.362 ( 4.538 6.284 2.811) 8.245 9.432 ( 2.830 -1.010 1.142) 3.215 9.477 ( 10.229 15.300 4.241) 18.887 9.517 ( -8.671 5.546 4.568) 11.261 9.567 ( -1.189 14.367 4.337) 15.054 9.583 ( 5.268 3.687 3.391) 7.269 9.651 ( -2.641 1.838 -4.299) 5.370 9.754 ( 9.124 11.693 -0.100) 14.832 9.775 ( 9.480 7.837 -5.672) 13.545 9.928 ( 2.033 3.247 -5.611) 6.795 10.009 ( -5.827 -4.966 -6.490) 10.037 10.054 ( -0.510 4.834 -5.490) 7.333 10.222 ( 7.479 6.891 -2.679) 10.517 10.326 ( 16.162 5.763 -6.160) 18.231 10.350 ( -12.295 13.393 0.380) 18.184 10.406 ( 17.136 7.094 3.166) 18.815 10.484 ( 8.924 -1.187 -1.616) 9.147 10.573 ( 0.246 3.466 5.435) 6.451 10.609 ( -1.112 2.081 1.937) 3.053 10.636 ( -0.258 2.623 0.334) 2.657 10.741 ( -2.524 8.987 -2.720) 9.723 10.887 ( 1.778 6.766 8.137) 10.731 10.954 ( 18.426 5.711 -4.188) 19.741 11.132 ( -1.616 -0.355 4.130) 4.449 11.470 ( 2.696 -8.184 15.325) 17.582 11.681 ( 8.270 0.365 39.583) 40.439 11.825 ( -29.296 -11.589 22.245) 38.567 11.957 ( -11.615 -10.174 11.154) 19.048 12.032 ( -26.317 -9.631 13.031) 30.905 12.096 ( 4.389 -0.641 0.945) 4.535 12.209 ( -22.049 -1.765 -0.012) 22.119 12.360 ( -1.655 -4.444 1.541) 4.986 12.376 ( -0.387 -1.320 0.923) 1.656 12.445 ( -0.618 -12.503 -11.711) 17.142 12.731 ( 1.348 -13.987 1.256) 14.108 12.826 ( -19.067 -21.047 -30.480) 41.660 12.899 ( -2.741 -8.503 -9.891) 13.329 13.018 ( 5.551 -6.119 14.389) 16.592 13.234 ( -8.380 -17.472 -2.164) 19.499 13.362 ( -10.323 -21.236 -10.211) 25.725 13.379 ( -5.940 -0.057 -32.488) 33.027 13.602 ( -3.133 -11.384 -31.813) 33.934 13.672 ( -8.360 -23.515 -12.389) 27.863 14.118 ( 10.224 -18.537 2.213) 21.285 14.194 ( 18.192 20.954 -1.941) 27.817 14.258 ( -0.294 -5.074 -6.438) 8.202 14.479 ( -5.175 0.444 3.286) 6.146 14.564 ( -9.770 4.962 -3.778) 11.591 14.634 ( -1.684 -4.949 0.168) 5.230 14.671 ( -1.791 -0.392 -1.340) 2.271 14.699 ( -1.132 -3.973 -7.144) 8.252 14.993 ( 6.812 -4.902 3.241) 8.996 15.084 ( -0.766 -2.348 0.707) 2.569 15.101 ( 5.757 -3.369 -0.787) 6.716 15.187 ( -2.413 -7.188 -1.163) 7.670 15.258 ( 1.919 4.586 2.762) 5.687 15.351 ( -6.509 -3.204 8.315) 11.035 15.698 ( 7.738 4.099 -9.998) 13.291 15.869 ( -8.342 2.084 -1.317) 8.698 16.211 ( 19.210 7.942 3.183) 21.029 16.498 ( -7.894 14.397 3.059) 16.702 16.805 ( 7.518 15.435 11.053) 20.418 16.958 ( -6.136 16.332 7.707) 19.074 17.025 ( 5.229 5.827 -7.904) 11.125 17.095 ( -1.813 4.408 -5.594) 7.349 17.229 ( 3.537 10.559 -4.318) 11.944 17.301 ( -1.930 5.794 -2.278) 6.518 17.368 ( -2.229 -1.128 -1.525) 2.927 17.432 ( -4.447 18.969 -7.829) 20.998 17.830 ( 10.052 8.643 1.407) 13.331 17.997 ( -0.387 2.683 1.784) 3.245 18.092 ( 6.557 7.187 11.872) 15.349 18.289 ( -8.306 -2.240 15.537) 17.759 18.319 ( 25.799 1.875 -5.996) 26.553 18.643 ( 8.156 5.867 0.208) 10.049 18.689 ( 9.838 -2.801 -12.179) 15.904 18.874 ( 5.661 -0.878 -4.526) 7.301 18.918 ( 5.757 -1.571 -2.051) 6.311 19.016 ( -4.193 -1.826 -4.736) 6.584 19.192 ( 3.896 7.792 3.293) 9.314 19.263 ( 9.301 -1.539 4.601) 10.490 19.284 ( -0.432 5.054 0.033) 5.073 19.502 ( -4.147 0.271 3.068) 5.166 19.582 ( 2.580 5.677 -1.964) 6.538 19.728 ( 5.745 9.377 -0.958) 11.038 19.843 ( 1.528 0.397 0.868) 1.801 20.408 ( -35.145 -1.821 2.879) 35.309 20.506 ( 1.112 -2.080 4.292) 4.897 20.581 ( -5.344 -6.221 1.271) 8.299 20.848 ( 0.896 -18.611 3.904) 19.037 20.952 ( -8.866 -14.587 -0.926) 17.095 20.999 ( 3.310 1.691 0.016) 3.717 21.081 ( -4.387 2.799 -2.251) 5.670 21.363 ( 6.488 -17.598 0.262) 18.758 21.516 ( -8.458 -10.067 2.119) 13.318 21.914 ( -0.930 -2.338 -0.322) 2.537 21.968 ( -6.128 -3.055 -1.407) 6.990 22.343 ( 5.396 -6.810 1.640) 8.842 22.401 ( -1.772 -5.869 -2.216) 6.519 22.796 ( -1.574 18.351 6.096) 19.401 22.827 ( -4.110 10.621 5.026) 12.448 23.215 ( 6.807 2.986 -6.501) 9.874 23.306 ( -1.212 -1.168 -4.729) 5.020 23.924 ( 5.860 -0.802 0.827) 5.973 24.010 ( -2.131 -1.658 0.640) 2.775 ======================= Grid point 87 (24/24) ======================= q-point: ( 0.40 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( 1.193 1.193 4.750) 5.041 2.118 ( -7.829 -7.829 3.787) 11.701 2.679 ( 0.974 0.974 6.053) 6.208 2.743 ( -5.317 -5.317 5.714) 9.444 3.164 ( 5.691 5.691 17.265) 19.049 3.188 ( 2.844 2.844 10.868) 11.588 3.273 ( 10.298 10.298 5.244) 15.479 3.350 ( 8.322 8.322 10.707) 15.911 3.403 ( 14.324 14.324 -0.507) 20.264 3.507 ( 4.532 4.532 -6.993) 9.486 3.570 ( 4.596 4.596 10.421) 12.282 3.623 ( 6.476 6.476 6.895) 11.464 3.694 ( 5.868 5.868 5.896) 10.180 3.782 ( 4.064 4.064 2.205) 6.156 3.804 ( 0.503 0.503 -2.327) 2.433 3.855 ( -6.211 -6.211 4.847) 10.032 3.956 ( 4.764 4.764 -8.102) 10.538 3.980 ( 3.269 3.269 -10.361) 11.346 3.986 ( 2.706 2.706 6.117) 7.216 4.001 ( 0.430 0.430 -2.799) 2.865 4.143 ( 1.903 1.903 -1.758) 3.215 4.161 ( -9.095 -9.095 4.239) 13.543 4.306 ( -9.289 -9.289 3.056) 13.488 4.368 ( -4.708 -4.708 8.668) 10.931 4.510 ( -3.266 -3.266 -0.572) 4.654 4.538 ( -5.809 -5.809 1.589) 8.368 4.546 ( -1.160 -1.160 -6.102) 6.318 4.629 ( -7.162 -7.162 -5.101) 11.340 4.636 ( -3.620 -3.620 -8.260) 9.717 4.708 ( -11.582 -11.582 -1.077) 16.414 4.847 ( 0.741 0.741 -8.437) 8.502 4.851 ( 0.078 0.078 -8.768) 8.768 5.104 ( 9.314 9.314 -0.013) 13.172 5.249 ( 6.093 6.093 -9.597) 12.898 5.313 ( -0.663 -0.663 3.303) 3.433 5.436 ( 1.035 1.035 -8.234) 8.363 5.525 ( -0.898 -0.898 -2.547) 2.846 5.553 ( -10.341 -10.341 1.530) 14.704 5.579 ( -3.610 -3.610 -7.454) 9.035 5.581 ( 0.543 0.543 8.163) 8.199 5.817 ( 11.520 11.520 -0.589) 16.303 5.943 ( 6.740 6.740 -1.730) 9.687 6.016 ( 2.560 2.560 -1.424) 3.891 6.100 ( 0.564 0.564 -3.268) 3.364 6.209 ( 0.726 0.726 -0.630) 1.204 6.235 ( -1.925 -1.925 1.429) 3.074 6.348 ( -0.444 -0.444 -0.231) 0.669 6.417 ( -0.045 -0.045 1.216) 1.218 6.463 ( -4.950 -4.950 3.283) 7.732 6.480 ( 2.415 2.415 -1.128) 3.597 6.624 ( -5.737 -5.737 2.682) 8.545 6.663 ( -10.281 -10.281 7.246) 16.245 6.797 ( -4.491 -4.491 -2.363) 6.776 6.818 ( -4.934 -4.934 -4.799) 8.468 6.928 ( 9.081 9.081 1.458) 12.925 6.999 ( 3.004 3.004 -4.704) 6.338 7.085 ( 2.646 2.646 4.699) 6.007 7.141 ( -2.681 -2.681 3.678) 5.282 7.265 ( 0.951 0.951 -1.204) 1.805 7.338 ( -4.337 -4.337 -2.624) 6.671 7.345 ( 9.082 9.082 -3.947) 13.437 7.437 ( 5.089 5.089 -1.572) 7.367 7.462 ( 3.858 3.858 7.629) 9.380 7.535 ( -1.511 -1.511 6.344) 6.694 7.678 ( 5.842 5.842 2.191) 8.547 7.756 ( -3.104 -3.104 1.567) 4.661 7.773 ( 4.348 4.348 0.594) 6.178 7.799 ( -5.716 -5.716 2.895) 8.587 7.862 ( -6.807 -6.807 1.343) 9.720 7.875 ( -1.992 -1.992 -1.980) 3.444 7.922 ( 0.184 0.184 -3.457) 3.467 8.017 ( -4.269 -4.269 -1.808) 6.303 8.456 ( 1.038 1.038 2.362) 2.782 8.513 ( 3.888 3.888 -1.178) 5.623 8.584 ( -4.177 -4.177 2.843) 6.555 8.702 ( -12.697 -12.697 -6.111) 18.967 8.771 ( 5.226 5.226 3.721) 8.274 8.774 ( 0.598 0.598 1.083) 1.374 8.883 ( 2.756 2.756 -0.725) 3.964 8.933 ( -0.705 -0.705 -3.686) 3.819 8.951 ( -2.002 -2.002 -3.515) 4.514 9.047 ( -8.320 -8.320 3.808) 12.367 9.226 ( 5.165 5.165 -3.451) 8.079 9.245 ( 1.399 1.399 1.403) 2.426 9.292 ( 1.253 1.253 -3.925) 4.307 9.322 ( -0.400 -0.400 -1.802) 1.889 9.378 ( 1.251 1.251 1.754) 2.492 9.423 ( -1.898 -1.898 2.964) 3.999 9.429 ( 0.312 0.312 0.640) 0.777 9.497 ( -6.033 -6.033 -6.477) 10.712 9.590 ( 11.306 11.306 19.580) 25.279 9.741 ( 2.453 2.453 13.940) 14.366 9.788 ( 0.940 0.940 0.329) 1.369 9.827 ( -4.614 -4.614 0.619) 6.555 9.893 ( 10.560 10.560 -0.250) 14.937 9.924 ( 6.418 6.418 4.554) 10.155 10.086 ( 7.378 7.378 -1.370) 10.524 10.126 ( 4.111 4.111 -0.663) 5.852 10.351 ( 19.612 19.612 7.135) 28.639 10.378 ( 2.293 2.293 -6.752) 7.490 10.411 ( -1.764 -1.764 -1.402) 2.861 10.515 ( 19.377 19.377 3.369) 27.609 10.555 ( 7.792 7.792 11.241) 15.742 10.597 ( 4.638 4.638 1.552) 6.741 10.612 ( 5.717 5.717 -1.360) 8.199 10.718 ( 16.018 16.018 0.811) 22.667 10.787 ( 7.382 7.382 1.133) 10.501 10.821 ( 12.331 12.331 9.624) 19.918 11.003 ( 9.038 9.038 10.900) 16.799 11.145 ( 3.130 3.130 4.825) 6.548 11.223 ( 3.762 3.762 -12.130) 13.246 11.427 ( -3.708 -3.708 -4.037) 6.618 11.573 ( -12.166 -12.166 3.042) 17.473 11.649 ( -6.371 -6.371 2.077) 9.246 11.695 ( -9.116 -9.116 20.617) 24.316 11.824 ( 0.675 0.675 9.411) 9.459 12.056 ( -7.323 -7.323 1.479) 10.462 12.082 ( -29.494 -29.494 -7.868) 42.447 12.115 ( -23.494 -23.494 -10.407) 34.817 12.219 ( -15.992 -15.992 10.623) 24.987 12.278 ( -22.459 -22.459 -19.173) 37.100 12.284 ( -14.420 -14.420 9.623) 22.549 12.452 ( -7.049 -7.049 -7.851) 12.689 12.453 ( -7.233 -7.233 -1.966) 10.416 12.577 ( -3.460 -3.460 8.466) 9.779 12.719 ( -18.625 -18.625 4.886) 26.790 13.257 ( 3.293 3.293 -36.993) 37.284 13.312 ( -2.966 -2.966 -42.793) 42.998 13.571 ( 14.740 14.740 11.246) 23.685 13.857 ( 0.093 0.093 31.560) 31.561 13.922 ( 6.830 6.830 -12.362) 15.689 14.228 ( -0.142 -0.142 -3.210) 3.216 14.275 ( -13.220 -13.220 2.895) 18.918 14.363 ( -10.501 -10.501 8.399) 17.061 14.630 ( 14.702 14.702 -0.586) 20.800 14.680 ( 4.340 4.340 -17.438) 18.487 14.682 ( 2.376 2.376 -18.668) 18.968 14.897 ( 2.165 2.165 -3.110) 4.365 14.912 ( -0.030 -0.030 -1.499) 1.499 14.981 ( -0.574 -0.574 1.028) 1.309 15.022 ( -4.405 -4.405 -1.102) 6.327 15.100 ( -6.277 -6.277 -2.064) 9.114 15.361 ( 3.637 3.637 3.521) 6.233 15.379 ( 3.615 3.615 -0.099) 5.113 15.764 ( 3.111 3.111 -15.387) 16.004 15.846 ( -4.188 -4.188 -12.189) 13.552 16.415 ( 12.170 12.170 8.435) 19.167 16.581 ( -2.645 -2.645 5.687) 6.807 16.991 ( 6.049 6.049 12.533) 15.174 17.075 ( -1.027 -1.027 3.896) 4.158 17.099 ( 2.882 2.882 -4.557) 6.113 17.152 ( -0.706 -0.706 1.886) 2.134 17.185 ( -0.888 -0.888 -5.904) 6.036 17.260 ( -5.064 -5.064 -1.272) 7.274 17.589 ( 14.336 14.336 -5.448) 20.993 17.818 ( 0.504 0.504 -3.609) 3.679 17.850 ( 2.088 2.088 16.675) 16.934 18.017 ( -6.653 -6.653 15.782) 18.374 18.245 ( 8.306 8.306 -17.278) 20.893 18.429 ( -5.078 -5.078 -18.953) 20.268 18.535 ( 18.385 18.385 7.160) 26.968 18.680 ( 14.549 14.549 -0.493) 20.581 18.711 ( 2.678 2.678 3.528) 5.176 18.846 ( -0.271 -0.271 -4.342) 4.359 19.024 ( 7.854 7.854 -1.630) 11.226 19.072 ( 3.267 3.267 -0.460) 4.643 19.225 ( -0.018 -0.018 8.938) 8.938 19.302 ( -1.847 -1.847 7.146) 7.609 19.389 ( 4.781 4.781 -2.277) 7.135 19.459 ( -2.778 -2.778 2.911) 4.890 19.715 ( 7.244 7.244 2.141) 10.465 19.841 ( -2.633 -2.633 -1.743) 4.111 19.940 ( 13.943 13.943 -0.535) 19.726 20.301 ( -14.358 -14.358 1.471) 20.359 20.458 ( -2.570 -2.570 0.920) 3.749 20.462 ( -11.552 -11.552 3.883) 16.792 20.472 ( -3.950 -3.950 -0.787) 5.642 20.529 ( -16.675 -16.675 -2.542) 23.719 21.040 ( 1.851 1.851 1.763) 3.156 21.084 ( -2.526 -2.526 1.596) 3.912 21.263 ( 2.997 2.997 -1.680) 4.558 21.364 ( -6.538 -6.538 -0.441) 9.257 21.822 ( -3.988 -3.988 0.629) 5.675 21.852 ( -6.383 -6.383 -1.709) 9.187 22.283 ( 0.324 0.324 2.104) 2.153 22.305 ( -2.050 -2.050 0.234) 2.908 23.004 ( 3.903 3.903 10.326) 11.709 23.009 ( 3.437 3.437 11.075) 12.095 23.282 ( 3.225 3.225 -12.645) 13.442 23.298 ( 1.070 1.070 -10.974) 11.078 23.925 ( 1.212 1.212 0.948) 1.958 23.967 ( -2.586 -2.586 0.854) 3.755 =================== 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 3/33600 10.0 1099.074 1099.074 1029.105 0.000 0.000 0.000 3/33600 20.0 155.725 155.725 144.377 0.000 0.000 0.000 3/33600 30.0 67.777 67.777 69.537 0.000 0.000 0.000 3/33600 40.0 40.889 40.889 43.879 0.000 0.000 0.000 3/33600 50.0 28.533 28.533 31.310 0.000 0.000 0.000 3/33600 60.0 21.631 21.631 24.055 0.000 0.000 0.000 3/33600 70.0 17.316 17.316 19.413 0.000 0.000 0.000 3/33600 80.0 14.407 14.407 16.227 0.000 0.000 0.000 3/33600 90.0 12.336 12.336 13.926 0.000 0.000 0.000 3/33600 100.0 10.795 10.795 12.197 0.000 0.000 0.000 3/33600 110.0 9.609 9.609 10.855 0.000 0.000 0.000 3/33600 120.0 8.668 8.668 9.785 0.000 0.000 0.000 3/33600 130.0 7.904 7.904 8.913 0.000 0.000 0.000 3/33600 140.0 7.271 7.271 8.188 0.000 0.000 0.000 3/33600 150.0 6.737 6.737 7.576 0.000 0.000 0.000 3/33600 160.0 6.281 6.281 7.052 0.000 0.000 0.000 3/33600 170.0 5.885 5.885 6.598 0.000 0.000 0.000 3/33600 180.0 5.539 5.539 6.201 0.000 0.000 0.000 3/33600 190.0 5.233 5.233 5.850 0.000 0.000 0.000 3/33600 200.0 4.961 4.961 5.537 0.000 0.000 0.000 3/33600 210.0 4.716 4.716 5.257 0.000 0.000 0.000 3/33600 220.0 4.496 4.496 5.005 0.000 0.000 0.000 3/33600 230.0 4.296 4.296 4.776 0.000 0.000 0.000 3/33600 240.0 4.114 4.114 4.568 0.000 0.000 0.000 3/33600 250.0 3.947 3.947 4.377 0.000 0.000 0.000 3/33600 260.0 3.793 3.793 4.202 0.000 0.000 0.000 3/33600 270.0 3.651 3.651 4.041 0.000 0.000 0.000 3/33600 280.0 3.520 3.520 3.892 0.000 0.000 0.000 3/33600 290.0 3.398 3.398 3.753 0.000 0.000 0.000 3/33600 300.0 3.284 3.284 3.625 0.000 0.000 0.000 3/33600 310.0 3.178 3.178 3.505 0.000 0.000 0.000 3/33600 320.0 3.079 3.079 3.392 0.000 0.000 0.000 3/33600 330.0 2.985 2.985 3.287 0.000 0.000 0.000 3/33600 340.0 2.898 2.898 3.188 0.000 0.000 0.000 3/33600 350.0 2.815 2.815 3.095 0.000 0.000 0.000 3/33600 360.0 2.737 2.737 3.008 0.000 0.000 0.000 3/33600 370.0 2.663 2.663 2.925 0.000 0.000 0.000 3/33600 380.0 2.593 2.593 2.846 0.000 0.000 0.000 3/33600 390.0 2.527 2.527 2.772 0.000 0.000 0.000 3/33600 400.0 2.464 2.464 2.702 0.000 0.000 0.000 3/33600 410.0 2.404 2.404 2.635 0.000 0.000 0.000 3/33600 420.0 2.348 2.348 2.571 0.000 0.000 0.000 3/33600 430.0 2.293 2.293 2.511 0.000 0.000 0.000 3/33600 440.0 2.241 2.241 2.453 0.000 0.000 0.000 3/33600 450.0 2.192 2.192 2.398 0.000 0.000 0.000 3/33600 460.0 2.144 2.144 2.345 0.000 0.000 0.000 3/33600 470.0 2.099 2.099 2.295 0.000 0.000 0.000 3/33600 480.0 2.056 2.056 2.246 0.000 0.000 0.000 3/33600 490.0 2.014 2.014 2.200 0.000 0.000 0.000 3/33600 500.0 1.974 1.974 2.156 0.000 0.000 0.000 3/33600 510.0 1.935 1.935 2.113 0.000 0.000 0.000 3/33600 520.0 1.898 1.898 2.072 0.000 0.000 0.000 3/33600 530.0 1.863 1.863 2.033 0.000 0.000 0.000 3/33600 540.0 1.828 1.828 1.995 0.000 0.000 0.000 3/33600 550.0 1.795 1.795 1.958 0.000 0.000 0.000 3/33600 560.0 1.763 1.763 1.923 0.000 0.000 0.000 3/33600 570.0 1.733 1.733 1.889 0.000 0.000 0.000 3/33600 580.0 1.703 1.703 1.856 0.000 0.000 0.000 3/33600 590.0 1.674 1.674 1.824 0.000 0.000 0.000 3/33600 600.0 1.646 1.646 1.794 0.000 0.000 0.000 3/33600 610.0 1.620 1.620 1.764 0.000 0.000 0.000 3/33600 620.0 1.594 1.594 1.736 0.000 0.000 0.000 3/33600 630.0 1.568 1.568 1.708 0.000 0.000 0.000 3/33600 640.0 1.544 1.544 1.681 0.000 0.000 0.000 3/33600 650.0 1.520 1.520 1.655 0.000 0.000 0.000 3/33600 660.0 1.497 1.497 1.630 0.000 0.000 0.000 3/33600 670.0 1.475 1.475 1.605 0.000 0.000 0.000 3/33600 680.0 1.454 1.454 1.582 0.000 0.000 0.000 3/33600 690.0 1.433 1.433 1.559 0.000 0.000 0.000 3/33600 700.0 1.412 1.412 1.536 0.000 0.000 0.000 3/33600 710.0 1.392 1.392 1.515 0.000 0.000 0.000 3/33600 720.0 1.373 1.373 1.493 0.000 0.000 0.000 3/33600 730.0 1.354 1.354 1.473 0.000 0.000 0.000 3/33600 740.0 1.336 1.336 1.453 0.000 0.000 0.000 3/33600 750.0 1.318 1.318 1.433 0.000 0.000 0.000 3/33600 760.0 1.301 1.301 1.415 0.000 0.000 0.000 3/33600 770.0 1.284 1.284 1.396 0.000 0.000 0.000 3/33600 780.0 1.268 1.268 1.378 0.000 0.000 0.000 3/33600 790.0 1.252 1.252 1.361 0.000 0.000 0.000 3/33600 800.0 1.236 1.236 1.344 0.000 0.000 0.000 3/33600 810.0 1.221 1.221 1.327 0.000 0.000 0.000 3/33600 820.0 1.206 1.206 1.311 0.000 0.000 0.000 3/33600 830.0 1.192 1.192 1.295 0.000 0.000 0.000 3/33600 840.0 1.178 1.178 1.279 0.000 0.000 0.000 3/33600 850.0 1.164 1.164 1.264 0.000 0.000 0.000 3/33600 860.0 1.150 1.150 1.250 0.000 0.000 0.000 3/33600 870.0 1.137 1.137 1.235 0.000 0.000 0.000 3/33600 880.0 1.124 1.124 1.221 0.000 0.000 0.000 3/33600 890.0 1.112 1.112 1.207 0.000 0.000 0.000 3/33600 900.0 1.099 1.099 1.194 0.000 0.000 0.000 3/33600 910.0 1.087 1.087 1.181 0.000 0.000 0.000 3/33600 920.0 1.076 1.076 1.168 0.000 0.000 0.000 3/33600 930.0 1.064 1.064 1.155 0.000 0.000 0.000 3/33600 940.0 1.053 1.053 1.143 0.000 0.000 0.000 3/33600 950.0 1.042 1.042 1.131 0.000 0.000 0.000 3/33600 960.0 1.031 1.031 1.119 0.000 0.000 0.000 3/33600 970.0 1.020 1.020 1.107 0.000 0.000 0.000 3/33600 980.0 1.010 1.010 1.096 0.000 0.000 0.000 3/33600 990.0 1.000 1.000 1.085 0.000 0.000 0.000 3/33600 1000.0 0.990 0.990 1.074 0.000 0.000 0.000 3/33600 Thermal conductivity related properties were written into "kappa-m557.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:12:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|