----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:41:18]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.120733080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.512338250000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.568821600000000 Atomic positions (fractional): *1 S 0.13903555867991 0.46260181750377 0.10061694514121 32.065 2 S 0.36096444132009 0.53739818249623 0.60061694514121 32.065 3 S 0.86096444132009 0.96260181750377 0.89938305485879 32.065 4 S 0.63903555867991 0.03739818249623 0.39938305485879 32.065 5 S 0.86096444132009 0.53739818249623 0.89938305485879 32.065 6 S 0.63903555867991 0.46260181750377 0.39938305485879 32.065 7 S 0.13903555867991 0.03739818249623 0.10061694514121 32.065 8 S 0.36096444132009 0.96260181750377 0.60061694514121 32.065 *9 S 0.85676515900259 0.25000000000000 0.45842649674295 32.065 10 S 0.64323484099741 0.75000000000000 0.95842649674295 32.065 11 S 0.14323484099741 0.75000000000000 0.54157350325705 32.065 12 S 0.35676515900259 0.25000000000000 0.04157350325705 32.065 *13 S 0.84828371211128 0.75000000000000 0.38703901286519 32.065 14 S 0.34828371211128 0.75000000000000 0.11296098713481 32.065 15 S 0.15171628788872 0.25000000000000 0.61296098713481 32.065 16 S 0.65171628788872 0.25000000000000 0.88703901286519 32.065 *17 Rb 0.46414717177718 0.25000000000000 0.52261645651147 85.468 18 Rb 0.03585282822282 0.75000000000000 0.02261645651147 85.468 19 Rb 0.53585282822282 0.75000000000000 0.47738354348853 85.468 20 Rb 0.96414717177718 0.25000000000000 0.97738354348853 85.468 *21 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 22 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 23 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 24 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 *25 Cd 0.25330494243841 0.40691084373923 0.81696740140031 112.411 26 Cd 0.24669505756159 0.59308915626077 0.31696740140031 112.411 27 Cd 0.74669505756159 0.90691084373923 0.18303259859969 112.411 28 Cd 0.75330494243841 0.09308915626077 0.68303259859969 112.411 29 Cd 0.74669505756159 0.59308915626077 0.18303259859969 112.411 30 Cd 0.75330494243841 0.40691084373923 0.68303259859969 112.411 31 Cd 0.25330494243841 0.09308915626077 0.81696740140031 112.411 32 Cd 0.24669505756159 0.90691084373923 0.31696740140031 112.411 *33 Cd 0.70580124806758 0.25000000000000 0.24575163895146 112.411 34 Cd 0.79419875193242 0.75000000000000 0.74575163895146 112.411 35 Cd 0.29419875193242 0.75000000000000 0.75424836104854 112.411 36 Cd 0.20580124806758 0.25000000000000 0.25424836104854 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.120733080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.512338250000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.568821600000000 Atomic positions (fractional): *1 S 0.13903555867991 0.46260181750377 0.10061694514121 32.065 > 1 2 S 0.36096444132009 0.53739818249623 0.60061694514121 32.065 > 2 3 S 0.86096444132009 0.96260181750377 0.89938305485879 32.065 > 3 4 S 0.63903555867991 0.03739818249623 0.39938305485879 32.065 > 4 5 S 0.86096444132009 0.53739818249623 0.89938305485879 32.065 > 5 6 S 0.63903555867991 0.46260181750377 0.39938305485879 32.065 > 6 7 S 0.13903555867991 0.03739818249623 0.10061694514121 32.065 > 7 8 S 0.36096444132009 0.96260181750377 0.60061694514121 32.065 > 8 *9 S 0.85676515900259 0.25000000000000 0.45842649674295 32.065 > 9 10 S 0.64323484099741 0.75000000000000 0.95842649674295 32.065 > 10 11 S 0.14323484099741 0.75000000000000 0.54157350325705 32.065 > 11 12 S 0.35676515900259 0.25000000000000 0.04157350325705 32.065 > 12 *13 S 0.84828371211128 0.75000000000000 0.38703901286519 32.065 > 13 14 S 0.34828371211128 0.75000000000000 0.11296098713481 32.065 > 14 15 S 0.15171628788872 0.25000000000000 0.61296098713481 32.065 > 15 16 S 0.65171628788872 0.25000000000000 0.88703901286519 32.065 > 16 *17 Rb 0.46414717177718 0.25000000000000 0.52261645651147 85.468 > 17 18 Rb 0.03585282822282 0.75000000000000 0.02261645651147 85.468 > 18 19 Rb 0.53585282822282 0.75000000000000 0.47738354348853 85.468 > 19 20 Rb 0.96414717177718 0.25000000000000 0.97738354348853 85.468 > 20 *21 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 21 22 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 22 23 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 23 24 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 24 *25 Cd 0.25330494243841 0.40691084373923 0.81696740140031 112.411 > 25 26 Cd 0.24669505756159 0.59308915626077 0.31696740140031 112.411 > 26 27 Cd 0.74669505756159 0.90691084373923 0.18303259859969 112.411 > 27 28 Cd 0.75330494243841 0.09308915626077 0.68303259859969 112.411 > 28 29 Cd 0.74669505756159 0.59308915626077 0.18303259859969 112.411 > 29 30 Cd 0.75330494243841 0.40691084373923 0.68303259859969 112.411 > 30 31 Cd 0.25330494243841 0.09308915626077 0.81696740140031 112.411 > 31 32 Cd 0.24669505756159 0.90691084373923 0.31696740140031 112.411 > 32 *33 Cd 0.70580124806758 0.25000000000000 0.24575163895146 112.411 > 33 34 Cd 0.79419875193242 0.75000000000000 0.74575163895146 112.411 > 34 35 Cd 0.29419875193242 0.75000000000000 0.75424836104854 112.411 > 35 36 Cd 0.20580124806758 0.25000000000000 0.25424836104854 112.411 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.120733080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 21.024676500000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.137643199999999 Atomic positions (fractional): *1 S 0.13903555867991 0.23130090875188 0.05030847257061 32.065 > 1 2 S 0.13903555867991 0.73130090875189 0.05030847257061 32.065 > 1 3 S 0.13903555867991 0.23130090875188 0.55030847257061 32.065 > 1 4 S 0.13903555867991 0.73130090875189 0.55030847257061 32.065 > 1 5 S 0.36096444132009 0.26869909124811 0.30030847257061 32.065 > 2 6 S 0.36096444132009 0.76869909124811 0.30030847257061 32.065 > 2 7 S 0.36096444132009 0.26869909124811 0.80030847257061 32.065 > 2 8 S 0.36096444132009 0.76869909124811 0.80030847257061 32.065 > 2 9 S 0.86096444132009 0.48130090875189 0.44969152742939 32.065 > 3 10 S 0.86096444132009 0.98130090875189 0.44969152742939 32.065 > 3 11 S 0.86096444132009 0.48130090875189 0.94969152742939 32.065 > 3 12 S 0.86096444132009 0.98130090875189 0.94969152742939 32.065 > 3 13 S 0.63903555867991 0.01869909124811 0.19969152742939 32.065 > 4 14 S 0.63903555867991 0.51869909124811 0.19969152742939 32.065 > 4 15 S 0.63903555867991 0.01869909124811 0.69969152742939 32.065 > 4 16 S 0.63903555867991 0.51869909124811 0.69969152742939 32.065 > 4 17 S 0.86096444132009 0.26869909124811 0.44969152742939 32.065 > 5 18 S 0.86096444132009 0.76869909124811 0.44969152742939 32.065 > 5 19 S 0.86096444132009 0.26869909124811 0.94969152742939 32.065 > 5 20 S 0.86096444132009 0.76869909124811 0.94969152742939 32.065 > 5 21 S 0.63903555867991 0.23130090875188 0.19969152742939 32.065 > 6 22 S 0.63903555867991 0.73130090875189 0.19969152742939 32.065 > 6 23 S 0.63903555867991 0.23130090875188 0.69969152742939 32.065 > 6 24 S 0.63903555867991 0.73130090875189 0.69969152742939 32.065 > 6 25 S 0.13903555867991 0.01869909124811 0.05030847257061 32.065 > 7 26 S 0.13903555867991 0.51869909124811 0.05030847257061 32.065 > 7 27 S 0.13903555867991 0.01869909124811 0.55030847257061 32.065 > 7 28 S 0.13903555867991 0.51869909124811 0.55030847257061 32.065 > 7 29 S 0.36096444132009 0.48130090875189 0.30030847257061 32.065 > 8 30 S 0.36096444132009 0.98130090875189 0.30030847257061 32.065 > 8 31 S 0.36096444132009 0.48130090875189 0.80030847257061 32.065 > 8 32 S 0.36096444132009 0.98130090875189 0.80030847257061 32.065 > 8 *33 S 0.85676515900259 0.12500000000000 0.22921324837147 32.065 > 9 34 S 0.85676515900259 0.62500000000000 0.22921324837147 32.065 > 9 35 S 0.85676515900259 0.12500000000000 0.72921324837147 32.065 > 9 36 S 0.85676515900259 0.62500000000000 0.72921324837147 32.065 > 9 37 S 0.64323484099741 0.37500000000000 0.47921324837147 32.065 > 10 38 S 0.64323484099741 0.87500000000000 0.47921324837147 32.065 > 10 39 S 0.64323484099741 0.37500000000000 0.97921324837147 32.065 > 10 40 S 0.64323484099741 0.87500000000000 0.97921324837147 32.065 > 10 41 S 0.14323484099741 0.37500000000000 0.27078675162853 32.065 > 11 42 S 0.14323484099741 0.87500000000000 0.27078675162853 32.065 > 11 43 S 0.14323484099741 0.37500000000000 0.77078675162853 32.065 > 11 44 S 0.14323484099741 0.87500000000000 0.77078675162853 32.065 > 11 45 S 0.35676515900259 0.12500000000000 0.02078675162853 32.065 > 12 46 S 0.35676515900259 0.62500000000000 0.02078675162853 32.065 > 12 47 S 0.35676515900259 0.12500000000000 0.52078675162853 32.065 > 12 48 S 0.35676515900259 0.62500000000000 0.52078675162853 32.065 > 12 *49 S 0.84828371211128 0.37500000000000 0.19351950643259 32.065 > 13 50 S 0.84828371211128 0.87500000000000 0.19351950643259 32.065 > 13 51 S 0.84828371211128 0.37500000000000 0.69351950643259 32.065 > 13 52 S 0.84828371211128 0.87500000000000 0.69351950643259 32.065 > 13 53 S 0.34828371211128 0.37500000000000 0.05648049356740 32.065 > 14 54 S 0.34828371211128 0.87500000000000 0.05648049356740 32.065 > 14 55 S 0.34828371211128 0.37500000000000 0.55648049356741 32.065 > 14 56 S 0.34828371211128 0.87500000000000 0.55648049356741 32.065 > 14 57 S 0.15171628788872 0.12500000000000 0.30648049356740 32.065 > 15 58 S 0.15171628788872 0.62500000000000 0.30648049356740 32.065 > 15 59 S 0.15171628788872 0.12500000000000 0.80648049356741 32.065 > 15 60 S 0.15171628788872 0.62500000000000 0.80648049356741 32.065 > 15 61 S 0.65171628788872 0.12500000000000 0.44351950643260 32.065 > 16 62 S 0.65171628788872 0.62500000000000 0.44351950643260 32.065 > 16 63 S 0.65171628788872 0.12500000000000 0.94351950643259 32.065 > 16 64 S 0.65171628788872 0.62500000000000 0.94351950643259 32.065 > 16 *65 Rb 0.46414717177718 0.12500000000000 0.26130822825573 85.468 > 17 66 Rb 0.46414717177718 0.62500000000000 0.26130822825573 85.468 > 17 67 Rb 0.46414717177718 0.12500000000000 0.76130822825573 85.468 > 17 68 Rb 0.46414717177718 0.62500000000000 0.76130822825573 85.468 > 17 69 Rb 0.03585282822282 0.37500000000000 0.01130822825573 85.468 > 18 70 Rb 0.03585282822282 0.87500000000000 0.01130822825573 85.468 > 18 71 Rb 0.03585282822282 0.37500000000000 0.51130822825573 85.468 > 18 72 Rb 0.03585282822282 0.87500000000000 0.51130822825573 85.468 > 18 73 Rb 0.53585282822282 0.37500000000000 0.23869177174427 85.468 > 19 74 Rb 0.53585282822282 0.87500000000000 0.23869177174427 85.468 > 19 75 Rb 0.53585282822282 0.37500000000000 0.73869177174427 85.468 > 19 76 Rb 0.53585282822282 0.87500000000000 0.73869177174427 85.468 > 19 77 Rb 0.96414717177718 0.12500000000000 0.48869177174427 85.468 > 20 78 Rb 0.96414717177718 0.62500000000000 0.48869177174427 85.468 > 20 79 Rb 0.96414717177718 0.12500000000000 0.98869177174427 85.468 > 20 80 Rb 0.96414717177718 0.62500000000000 0.98869177174427 85.468 > 20 *81 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 21 82 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 21 83 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 21 84 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 21 85 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 22 86 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 22 87 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 22 88 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 22 89 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 23 90 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 23 91 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 23 92 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 23 93 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 24 94 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 24 95 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 24 96 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 24 *97 Cd 0.25330494243841 0.20345542186962 0.40848370070015 112.411 > 25 98 Cd 0.25330494243841 0.70345542186962 0.40848370070015 112.411 > 25 99 Cd 0.25330494243841 0.20345542186962 0.90848370070015 112.411 > 25 100 Cd 0.25330494243841 0.70345542186962 0.90848370070015 112.411 > 25 101 Cd 0.24669505756159 0.29654457813038 0.15848370070015 112.411 > 26 102 Cd 0.24669505756159 0.79654457813038 0.15848370070015 112.411 > 26 103 Cd 0.24669505756159 0.29654457813038 0.65848370070015 112.411 > 26 104 Cd 0.24669505756159 0.79654457813038 0.65848370070015 112.411 > 26 105 Cd 0.74669505756159 0.45345542186962 0.09151629929985 112.411 > 27 106 Cd 0.74669505756159 0.95345542186962 0.09151629929985 112.411 > 27 107 Cd 0.74669505756159 0.45345542186962 0.59151629929985 112.411 > 27 108 Cd 0.74669505756159 0.95345542186962 0.59151629929985 112.411 > 27 109 Cd 0.75330494243841 0.04654457813038 0.34151629929985 112.411 > 28 110 Cd 0.75330494243841 0.54654457813038 0.34151629929985 112.411 > 28 111 Cd 0.75330494243841 0.04654457813038 0.84151629929985 112.411 > 28 112 Cd 0.75330494243841 0.54654457813038 0.84151629929985 112.411 > 28 113 Cd 0.74669505756159 0.29654457813038 0.09151629929985 112.411 > 29 114 Cd 0.74669505756159 0.79654457813038 0.09151629929985 112.411 > 29 115 Cd 0.74669505756159 0.29654457813038 0.59151629929985 112.411 > 29 116 Cd 0.74669505756159 0.79654457813038 0.59151629929985 112.411 > 29 117 Cd 0.75330494243841 0.20345542186962 0.34151629929985 112.411 > 30 118 Cd 0.75330494243841 0.70345542186962 0.34151629929985 112.411 > 30 119 Cd 0.75330494243841 0.20345542186962 0.84151629929985 112.411 > 30 120 Cd 0.75330494243841 0.70345542186962 0.84151629929985 112.411 > 30 121 Cd 0.25330494243841 0.04654457813038 0.40848370070015 112.411 > 31 122 Cd 0.25330494243841 0.54654457813038 0.40848370070015 112.411 > 31 123 Cd 0.25330494243841 0.04654457813038 0.90848370070015 112.411 > 31 124 Cd 0.25330494243841 0.54654457813038 0.90848370070015 112.411 > 31 125 Cd 0.24669505756159 0.45345542186962 0.15848370070015 112.411 > 32 126 Cd 0.24669505756159 0.95345542186962 0.15848370070015 112.411 > 32 127 Cd 0.24669505756159 0.45345542186962 0.65848370070015 112.411 > 32 128 Cd 0.24669505756159 0.95345542186962 0.65848370070015 112.411 > 32 *129 Cd 0.70580124806758 0.12500000000000 0.12287581947573 112.411 > 33 130 Cd 0.70580124806758 0.62500000000000 0.12287581947573 112.411 > 33 131 Cd 0.70580124806758 0.12500000000000 0.62287581947573 112.411 > 33 132 Cd 0.70580124806758 0.62500000000000 0.62287581947573 112.411 > 33 133 Cd 0.79419875193242 0.37500000000000 0.37287581947573 112.411 > 34 134 Cd 0.79419875193242 0.87500000000000 0.37287581947573 112.411 > 34 135 Cd 0.79419875193242 0.37500000000000 0.87287581947573 112.411 > 34 136 Cd 0.79419875193242 0.87500000000000 0.87287581947573 112.411 > 34 137 Cd 0.29419875193242 0.37500000000000 0.37712418052427 112.411 > 35 138 Cd 0.29419875193242 0.87500000000000 0.37712418052427 112.411 > 35 139 Cd 0.29419875193242 0.37500000000000 0.87712418052427 112.411 > 35 140 Cd 0.29419875193242 0.87500000000000 0.87712418052427 112.411 > 35 141 Cd 0.20580124806758 0.12500000000000 0.12712418052427 112.411 > 36 142 Cd 0.20580124806758 0.62500000000000 0.12712418052427 112.411 > 36 143 Cd 0.20580124806758 0.12500000000000 0.62712418052427 112.411 > 36 144 Cd 0.20580124806758 0.62500000000000 0.62712418052427 112.411 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4936705 0.0000000 0.0000000 0.0000000 5.2507160 0.0000000 0.0000000 0.0000000 5.4824321 -------------------------- Born effective charges -------------------------- 1 S -1.6148990 0.1217831 0.0358609 0.0400086 -2.4060124 -0.3395659 0.0708769 -0.1091018 -2.1782553 2 S -1.6148990 0.1217831 -0.0358609 0.0400086 -2.4060124 0.3395659 -0.0708769 0.1091018 -2.1782553 3 S -1.6148990 -0.1217831 0.0358609 -0.0400086 -2.4060124 0.3395659 0.0708769 0.1091018 -2.1782553 4 S -1.6148990 -0.1217831 -0.0358609 -0.0400086 -2.4060124 -0.3395659 -0.0708769 -0.1091018 -2.1782553 5 S -1.6148990 0.1217831 0.0358609 0.0400086 -2.4060124 -0.3395659 0.0708769 -0.1091018 -2.1782553 6 S -1.6148990 0.1217831 -0.0358609 0.0400086 -2.4060124 0.3395659 -0.0708769 0.1091018 -2.1782553 7 S -1.6148990 -0.1217831 0.0358609 -0.0400086 -2.4060124 0.3395659 0.0708769 0.1091018 -2.1782553 8 S -1.6148990 -0.1217831 -0.0358609 -0.0400086 -2.4060124 -0.3395659 -0.0708769 -0.1091018 -2.1782553 9 S -2.0221535 0.0000000 0.0643464 0.0000000 -2.1564006 0.0000000 0.0940767 0.0000000 -2.1707679 10 S -2.0221535 0.0000000 -0.0643464 0.0000000 -2.1564006 0.0000000 -0.0940767 0.0000000 -2.1707679 11 S -2.0221535 0.0000000 0.0643464 0.0000000 -2.1564006 0.0000000 0.0940767 0.0000000 -2.1707679 12 S -2.0221535 0.0000000 -0.0643464 0.0000000 -2.1564006 0.0000000 -0.0940767 0.0000000 -2.1707679 13 S -1.4870081 0.0000000 -0.2053503 0.0000000 -2.0371818 0.0000000 -0.1846452 0.0000000 -2.6114777 14 S -1.4870081 0.0000000 0.2053503 0.0000000 -2.0371818 0.0000000 0.1846452 0.0000000 -2.6114777 15 S -1.4870081 0.0000000 -0.2053503 0.0000000 -2.0371818 0.0000000 -0.1846452 0.0000000 -2.6114777 16 S -1.4870081 0.0000000 0.2053503 0.0000000 -2.0371818 0.0000000 0.1846452 0.0000000 -2.6114777 17 Rb 1.6279548 0.0000000 -0.0250409 0.0000000 1.2408489 0.0000000 -0.0515212 0.0000000 1.2060744 18 Rb 1.6279548 0.0000000 0.0250409 0.0000000 1.2408489 0.0000000 0.0515212 0.0000000 1.2060744 19 Rb 1.6279548 0.0000000 -0.0250409 0.0000000 1.2408489 0.0000000 -0.0515212 0.0000000 1.2060744 20 Rb 1.6279548 0.0000000 0.0250409 0.0000000 1.2408489 0.0000000 0.0515212 0.0000000 1.2060744 21 Rb 1.6822775 0.0160917 -0.1254411 -0.0596081 1.2282055 -0.0022000 -0.0714365 -0.0790394 1.1094459 22 Rb 1.6822775 -0.0160917 0.1254411 0.0596081 1.2282055 -0.0022000 0.0714365 -0.0790394 1.1094459 23 Rb 1.6822775 -0.0160917 -0.1254411 0.0596081 1.2282055 0.0022000 -0.0714365 0.0790394 1.1094459 24 Rb 1.6822775 0.0160917 0.1254411 -0.0596081 1.2282055 0.0022000 0.0714365 0.0790394 1.1094459 25 Cd 1.1878148 0.1608150 -0.1076030 0.3159623 2.1674544 -0.2331307 -0.2516337 -0.0062071 2.2135402 26 Cd 1.1878148 0.1608150 0.1076030 0.3159623 2.1674544 0.2331307 0.2516337 0.0062071 2.2135402 27 Cd 1.1878148 -0.1608150 -0.1076030 -0.3159623 2.1674544 0.2331307 -0.2516337 0.0062071 2.2135402 28 Cd 1.1878148 -0.1608150 0.1076030 -0.3159623 2.1674544 -0.2331307 0.2516337 -0.0062071 2.2135402 29 Cd 1.1878148 0.1608150 -0.1076030 0.3159623 2.1674544 -0.2331307 -0.2516337 -0.0062071 2.2135402 30 Cd 1.1878148 0.1608150 0.1076030 0.3159623 2.1674544 0.2331307 0.2516337 0.0062071 2.2135402 31 Cd 1.1878148 -0.1608150 -0.1076030 -0.3159623 2.1674544 0.2331307 -0.2516337 0.0062071 2.2135402 32 Cd 1.1878148 -0.1608150 0.1076030 -0.3159623 2.1674544 -0.2331307 0.2516337 -0.0062071 2.2135402 33 Cd 1.0530979 0.0000000 0.2109761 0.0000000 2.2016440 0.0000000 0.6037046 0.0000000 2.3961555 34 Cd 1.0530979 0.0000000 -0.2109761 0.0000000 2.2016440 0.0000000 -0.6037046 0.0000000 2.3961555 35 Cd 1.0530979 0.0000000 0.2109761 0.0000000 2.2016440 0.0000000 0.6037046 0.0000000 2.3961555 36 Cd 1.0530979 0.0000000 -0.2109761 0.0000000 2.2016440 0.0000000 -0.6037046 0.0000000 2.3961555 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3092 Number of blocks in projector: 3092 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 714 Use submatrix version of eigh solver. (1) Block: 500 / 714 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 714 / 714 (1) 200 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 244 eigenvectors found. (2) Block: 586 / 586 (2) 81 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 244 eigenvectors found. (2) Block: 586 / 586 (2) 83 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 402 Use standard eigh solver. Tree of FC basis block matrices: - (3092, 3045), data: False |-- (402, 395), data: True |-- (402, 395), data: True |-- (402, 395), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 9), data: (586, 15) @ (15, 9) |-- (86, 83), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 11), data: (586, 17) @ (17, 11) |-- (86, 81), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (714, 700), data: False |-- (714, 14), data: (714, 28) @ (28, 14) |-- (214, 200), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 236), data: True |-- (250, 237), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.095 Solver_block: 200 / 560 - Time: 1.579 Solver_block: 300 / 560 - Time: 1.074 Solver_block: 400 / 560 - Time: 0.968 Solver_block: 500 / 560 - Time: 1.754 Solver_block: 560 / 560 - Time: 0.824 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.643 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3092 Number of blocks in projector: 3092 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 714 Use submatrix version of eigh solver. (1) Block: 500 / 714 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 714 / 714 (1) 200 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 244 eigenvectors found. (2) Block: 586 / 586 (2) 81 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 244 eigenvectors found. (2) Block: 586 / 586 (2) 83 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 402 Use standard eigh solver. Tree of FC basis block matrices: - (3092, 3045), data: False |-- (402, 395), data: True |-- (402, 395), data: True |-- (402, 395), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 9), data: (586, 15) @ (15, 9) |-- (86, 83), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 11), data: (586, 17) @ (17, 11) |-- (86, 81), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (714, 700), data: False |-- (714, 14), data: (714, 28) @ (28, 14) |-- (214, 200), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 236), data: True |-- (250, 237), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:42:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:42:06]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.120733080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.512338250000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.568821600000000 Atomic positions (fractional): 1 S 0.13903555867991 0.46260181750377 0.10061694514121 32.065 2 S 0.36096444132009 0.53739818249623 0.60061694514121 32.065 3 S 0.86096444132009 0.96260181750377 0.89938305485879 32.065 4 S 0.63903555867991 0.03739818249623 0.39938305485879 32.065 5 S 0.86096444132009 0.53739818249623 0.89938305485879 32.065 6 S 0.63903555867991 0.46260181750377 0.39938305485879 32.065 7 S 0.13903555867991 0.03739818249623 0.10061694514121 32.065 8 S 0.36096444132009 0.96260181750377 0.60061694514121 32.065 9 S 0.85676515900259 0.25000000000000 0.45842649674295 32.065 10 S 0.64323484099741 0.75000000000000 0.95842649674295 32.065 11 S 0.14323484099741 0.75000000000000 0.54157350325705 32.065 12 S 0.35676515900259 0.25000000000000 0.04157350325705 32.065 13 S 0.84828371211128 0.75000000000000 0.38703901286519 32.065 14 S 0.34828371211128 0.75000000000000 0.11296098713481 32.065 15 S 0.15171628788872 0.25000000000000 0.61296098713481 32.065 16 S 0.65171628788872 0.25000000000000 0.88703901286519 32.065 17 Rb 0.46414717177718 0.25000000000000 0.52261645651147 85.468 18 Rb 0.03585282822282 0.75000000000000 0.02261645651147 85.468 19 Rb 0.53585282822282 0.75000000000000 0.47738354348853 85.468 20 Rb 0.96414717177718 0.25000000000000 0.97738354348853 85.468 21 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 22 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 23 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 24 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 25 Cd 0.25330494243841 0.40691084373923 0.81696740140031 112.411 26 Cd 0.24669505756159 0.59308915626077 0.31696740140031 112.411 27 Cd 0.74669505756159 0.90691084373923 0.18303259859969 112.411 28 Cd 0.75330494243841 0.09308915626077 0.68303259859969 112.411 29 Cd 0.74669505756159 0.59308915626077 0.18303259859969 112.411 30 Cd 0.75330494243841 0.40691084373923 0.68303259859969 112.411 31 Cd 0.25330494243841 0.09308915626077 0.81696740140031 112.411 32 Cd 0.24669505756159 0.90691084373923 0.31696740140031 112.411 33 Cd 0.70580124806758 0.25000000000000 0.24575163895146 112.411 34 Cd 0.79419875193242 0.75000000000000 0.74575163895146 112.411 35 Cd 0.29419875193242 0.75000000000000 0.75424836104854 112.411 36 Cd 0.20580124806758 0.25000000000000 0.25424836104854 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.120733080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 21.024676500000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.137643199999999 Atomic positions (fractional): 1 S 0.13903555867991 0.23130090875188 0.05030847257061 32.065 > 1 2 S 0.13903555867991 0.73130090875189 0.05030847257061 32.065 > 1 3 S 0.13903555867991 0.23130090875188 0.55030847257061 32.065 > 1 4 S 0.13903555867991 0.73130090875189 0.55030847257061 32.065 > 1 5 S 0.36096444132009 0.26869909124811 0.30030847257061 32.065 > 5 6 S 0.36096444132009 0.76869909124811 0.30030847257061 32.065 > 5 7 S 0.36096444132009 0.26869909124811 0.80030847257061 32.065 > 5 8 S 0.36096444132009 0.76869909124811 0.80030847257061 32.065 > 5 9 S 0.86096444132009 0.48130090875189 0.44969152742939 32.065 > 9 10 S 0.86096444132009 0.98130090875189 0.44969152742939 32.065 > 9 11 S 0.86096444132009 0.48130090875189 0.94969152742939 32.065 > 9 12 S 0.86096444132009 0.98130090875189 0.94969152742939 32.065 > 9 13 S 0.63903555867991 0.01869909124811 0.19969152742939 32.065 > 13 14 S 0.63903555867991 0.51869909124811 0.19969152742939 32.065 > 13 15 S 0.63903555867991 0.01869909124811 0.69969152742939 32.065 > 13 16 S 0.63903555867991 0.51869909124811 0.69969152742939 32.065 > 13 17 S 0.86096444132009 0.26869909124811 0.44969152742939 32.065 > 17 18 S 0.86096444132009 0.76869909124811 0.44969152742939 32.065 > 17 19 S 0.86096444132009 0.26869909124811 0.94969152742939 32.065 > 17 20 S 0.86096444132009 0.76869909124811 0.94969152742939 32.065 > 17 21 S 0.63903555867991 0.23130090875188 0.19969152742939 32.065 > 21 22 S 0.63903555867991 0.73130090875189 0.19969152742939 32.065 > 21 23 S 0.63903555867991 0.23130090875188 0.69969152742939 32.065 > 21 24 S 0.63903555867991 0.73130090875189 0.69969152742939 32.065 > 21 25 S 0.13903555867991 0.01869909124811 0.05030847257061 32.065 > 25 26 S 0.13903555867991 0.51869909124811 0.05030847257061 32.065 > 25 27 S 0.13903555867991 0.01869909124811 0.55030847257061 32.065 > 25 28 S 0.13903555867991 0.51869909124811 0.55030847257061 32.065 > 25 29 S 0.36096444132009 0.48130090875189 0.30030847257061 32.065 > 29 30 S 0.36096444132009 0.98130090875189 0.30030847257061 32.065 > 29 31 S 0.36096444132009 0.48130090875189 0.80030847257061 32.065 > 29 32 S 0.36096444132009 0.98130090875189 0.80030847257061 32.065 > 29 33 S 0.85676515900259 0.12500000000000 0.22921324837147 32.065 > 33 34 S 0.85676515900259 0.62500000000000 0.22921324837147 32.065 > 33 35 S 0.85676515900259 0.12500000000000 0.72921324837147 32.065 > 33 36 S 0.85676515900259 0.62500000000000 0.72921324837147 32.065 > 33 37 S 0.64323484099741 0.37500000000000 0.47921324837147 32.065 > 37 38 S 0.64323484099741 0.87500000000000 0.47921324837147 32.065 > 37 39 S 0.64323484099741 0.37500000000000 0.97921324837147 32.065 > 37 40 S 0.64323484099741 0.87500000000000 0.97921324837147 32.065 > 37 41 S 0.14323484099741 0.37500000000000 0.27078675162853 32.065 > 41 42 S 0.14323484099741 0.87500000000000 0.27078675162853 32.065 > 41 43 S 0.14323484099741 0.37500000000000 0.77078675162853 32.065 > 41 44 S 0.14323484099741 0.87500000000000 0.77078675162853 32.065 > 41 45 S 0.35676515900259 0.12500000000000 0.02078675162853 32.065 > 45 46 S 0.35676515900259 0.62500000000000 0.02078675162853 32.065 > 45 47 S 0.35676515900259 0.12500000000000 0.52078675162853 32.065 > 45 48 S 0.35676515900259 0.62500000000000 0.52078675162853 32.065 > 45 49 S 0.84828371211128 0.37500000000000 0.19351950643259 32.065 > 49 50 S 0.84828371211128 0.87500000000000 0.19351950643259 32.065 > 49 51 S 0.84828371211128 0.37500000000000 0.69351950643259 32.065 > 49 52 S 0.84828371211128 0.87500000000000 0.69351950643259 32.065 > 49 53 S 0.34828371211128 0.37500000000000 0.05648049356740 32.065 > 53 54 S 0.34828371211128 0.87500000000000 0.05648049356740 32.065 > 53 55 S 0.34828371211128 0.37500000000000 0.55648049356741 32.065 > 53 56 S 0.34828371211128 0.87500000000000 0.55648049356741 32.065 > 53 57 S 0.15171628788872 0.12500000000000 0.30648049356740 32.065 > 57 58 S 0.15171628788872 0.62500000000000 0.30648049356740 32.065 > 57 59 S 0.15171628788872 0.12500000000000 0.80648049356741 32.065 > 57 60 S 0.15171628788872 0.62500000000000 0.80648049356741 32.065 > 57 61 S 0.65171628788872 0.12500000000000 0.44351950643260 32.065 > 61 62 S 0.65171628788872 0.62500000000000 0.44351950643260 32.065 > 61 63 S 0.65171628788872 0.12500000000000 0.94351950643259 32.065 > 61 64 S 0.65171628788872 0.62500000000000 0.94351950643259 32.065 > 61 65 Rb 0.46414717177718 0.12500000000000 0.26130822825573 85.468 > 65 66 Rb 0.46414717177718 0.62500000000000 0.26130822825573 85.468 > 65 67 Rb 0.46414717177718 0.12500000000000 0.76130822825573 85.468 > 65 68 Rb 0.46414717177718 0.62500000000000 0.76130822825573 85.468 > 65 69 Rb 0.03585282822282 0.37500000000000 0.01130822825573 85.468 > 69 70 Rb 0.03585282822282 0.87500000000000 0.01130822825573 85.468 > 69 71 Rb 0.03585282822282 0.37500000000000 0.51130822825573 85.468 > 69 72 Rb 0.03585282822282 0.87500000000000 0.51130822825573 85.468 > 69 73 Rb 0.53585282822282 0.37500000000000 0.23869177174427 85.468 > 73 74 Rb 0.53585282822282 0.87500000000000 0.23869177174427 85.468 > 73 75 Rb 0.53585282822282 0.37500000000000 0.73869177174427 85.468 > 73 76 Rb 0.53585282822282 0.87500000000000 0.73869177174427 85.468 > 73 77 Rb 0.96414717177718 0.12500000000000 0.48869177174427 85.468 > 77 78 Rb 0.96414717177718 0.62500000000000 0.48869177174427 85.468 > 77 79 Rb 0.96414717177718 0.12500000000000 0.98869177174427 85.468 > 77 80 Rb 0.96414717177718 0.62500000000000 0.98869177174427 85.468 > 77 81 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 81 82 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 81 83 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 81 84 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 81 85 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 85 86 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 85 87 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 85 88 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 85 89 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 89 90 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 89 91 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 89 92 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 89 93 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 93 94 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 93 95 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 93 96 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 93 97 Cd 0.25330494243841 0.20345542186962 0.40848370070015 112.411 > 97 98 Cd 0.25330494243841 0.70345542186962 0.40848370070015 112.411 > 97 99 Cd 0.25330494243841 0.20345542186962 0.90848370070015 112.411 > 97 100 Cd 0.25330494243841 0.70345542186962 0.90848370070015 112.411 > 97 101 Cd 0.24669505756159 0.29654457813038 0.15848370070015 112.411 > 101 102 Cd 0.24669505756159 0.79654457813038 0.15848370070015 112.411 > 101 103 Cd 0.24669505756159 0.29654457813038 0.65848370070015 112.411 > 101 104 Cd 0.24669505756159 0.79654457813038 0.65848370070015 112.411 > 101 105 Cd 0.74669505756159 0.45345542186962 0.09151629929985 112.411 > 105 106 Cd 0.74669505756159 0.95345542186962 0.09151629929985 112.411 > 105 107 Cd 0.74669505756159 0.45345542186962 0.59151629929985 112.411 > 105 108 Cd 0.74669505756159 0.95345542186962 0.59151629929985 112.411 > 105 109 Cd 0.75330494243841 0.04654457813038 0.34151629929985 112.411 > 109 110 Cd 0.75330494243841 0.54654457813038 0.34151629929985 112.411 > 109 111 Cd 0.75330494243841 0.04654457813038 0.84151629929985 112.411 > 109 112 Cd 0.75330494243841 0.54654457813038 0.84151629929985 112.411 > 109 113 Cd 0.74669505756159 0.29654457813038 0.09151629929985 112.411 > 113 114 Cd 0.74669505756159 0.79654457813038 0.09151629929985 112.411 > 113 115 Cd 0.74669505756159 0.29654457813038 0.59151629929985 112.411 > 113 116 Cd 0.74669505756159 0.79654457813038 0.59151629929985 112.411 > 113 117 Cd 0.75330494243841 0.20345542186962 0.34151629929985 112.411 > 117 118 Cd 0.75330494243841 0.70345542186962 0.34151629929985 112.411 > 117 119 Cd 0.75330494243841 0.20345542186962 0.84151629929985 112.411 > 117 120 Cd 0.75330494243841 0.70345542186962 0.84151629929985 112.411 > 117 121 Cd 0.25330494243841 0.04654457813038 0.40848370070015 112.411 > 121 122 Cd 0.25330494243841 0.54654457813038 0.40848370070015 112.411 > 121 123 Cd 0.25330494243841 0.04654457813038 0.90848370070015 112.411 > 121 124 Cd 0.25330494243841 0.54654457813038 0.90848370070015 112.411 > 121 125 Cd 0.24669505756159 0.45345542186962 0.15848370070015 112.411 > 125 126 Cd 0.24669505756159 0.95345542186962 0.15848370070015 112.411 > 125 127 Cd 0.24669505756159 0.45345542186962 0.65848370070015 112.411 > 125 128 Cd 0.24669505756159 0.95345542186962 0.65848370070015 112.411 > 125 129 Cd 0.70580124806758 0.12500000000000 0.12287581947573 112.411 > 129 130 Cd 0.70580124806758 0.62500000000000 0.12287581947573 112.411 > 129 131 Cd 0.70580124806758 0.12500000000000 0.62287581947573 112.411 > 129 132 Cd 0.70580124806758 0.62500000000000 0.62287581947573 112.411 > 129 133 Cd 0.79419875193242 0.37500000000000 0.37287581947573 112.411 > 133 134 Cd 0.79419875193242 0.87500000000000 0.37287581947573 112.411 > 133 135 Cd 0.79419875193242 0.37500000000000 0.87287581947573 112.411 > 133 136 Cd 0.79419875193242 0.87500000000000 0.87287581947573 112.411 > 133 137 Cd 0.29419875193242 0.37500000000000 0.37712418052427 112.411 > 137 138 Cd 0.29419875193242 0.87500000000000 0.37712418052427 112.411 > 137 139 Cd 0.29419875193242 0.37500000000000 0.87712418052427 112.411 > 137 140 Cd 0.29419875193242 0.87500000000000 0.87712418052427 112.411 > 137 141 Cd 0.20580124806758 0.12500000000000 0.12712418052427 112.411 > 141 142 Cd 0.20580124806758 0.62500000000000 0.12712418052427 112.411 > 141 143 Cd 0.20580124806758 0.12500000000000 0.62712418052427 112.411 > 141 144 Cd 0.20580124806758 0.62500000000000 0.62712418052427 112.411 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4936705 0.0000000 0.0000000 0.0000000 5.2507160 0.0000000 0.0000000 0.0000000 5.4824321 -------------------------- Born effective charges -------------------------- 1 S -1.6148990 0.1217831 0.0358609 0.0400086 -2.4060124 -0.3395659 0.0708769 -0.1091018 -2.1782553 2 S -1.6148990 0.1217831 -0.0358609 0.0400086 -2.4060124 0.3395659 -0.0708769 0.1091018 -2.1782553 3 S -1.6148990 -0.1217831 0.0358609 -0.0400086 -2.4060124 0.3395659 0.0708769 0.1091018 -2.1782553 4 S -1.6148990 -0.1217831 -0.0358609 -0.0400086 -2.4060124 -0.3395659 -0.0708769 -0.1091018 -2.1782553 5 S -1.6148990 0.1217831 0.0358609 0.0400086 -2.4060124 -0.3395659 0.0708769 -0.1091018 -2.1782553 6 S -1.6148990 0.1217831 -0.0358609 0.0400086 -2.4060124 0.3395659 -0.0708769 0.1091018 -2.1782553 7 S -1.6148990 -0.1217831 0.0358609 -0.0400086 -2.4060124 0.3395659 0.0708769 0.1091018 -2.1782553 8 S -1.6148990 -0.1217831 -0.0358609 -0.0400086 -2.4060124 -0.3395659 -0.0708769 -0.1091018 -2.1782553 9 S -2.0221535 0.0000000 0.0643464 0.0000000 -2.1564006 0.0000000 0.0940767 0.0000000 -2.1707679 10 S -2.0221535 0.0000000 -0.0643464 0.0000000 -2.1564006 0.0000000 -0.0940767 0.0000000 -2.1707679 11 S -2.0221535 0.0000000 0.0643464 0.0000000 -2.1564006 0.0000000 0.0940767 0.0000000 -2.1707679 12 S -2.0221535 0.0000000 -0.0643464 0.0000000 -2.1564006 0.0000000 -0.0940767 0.0000000 -2.1707679 13 S -1.4870081 0.0000000 -0.2053503 0.0000000 -2.0371818 0.0000000 -0.1846452 0.0000000 -2.6114777 14 S -1.4870081 0.0000000 0.2053503 0.0000000 -2.0371818 0.0000000 0.1846452 0.0000000 -2.6114777 15 S -1.4870081 0.0000000 -0.2053503 0.0000000 -2.0371818 0.0000000 -0.1846452 0.0000000 -2.6114777 16 S -1.4870081 0.0000000 0.2053503 0.0000000 -2.0371818 0.0000000 0.1846452 0.0000000 -2.6114777 17 Rb 1.6279548 0.0000000 -0.0250409 0.0000000 1.2408489 0.0000000 -0.0515212 0.0000000 1.2060744 18 Rb 1.6279548 0.0000000 0.0250409 0.0000000 1.2408489 0.0000000 0.0515212 0.0000000 1.2060744 19 Rb 1.6279548 0.0000000 -0.0250409 0.0000000 1.2408489 0.0000000 -0.0515212 0.0000000 1.2060744 20 Rb 1.6279548 0.0000000 0.0250409 0.0000000 1.2408489 0.0000000 0.0515212 0.0000000 1.2060744 21 Rb 1.6822775 0.0160917 -0.1254411 -0.0596081 1.2282055 -0.0022000 -0.0714365 -0.0790394 1.1094459 22 Rb 1.6822775 -0.0160917 0.1254411 0.0596081 1.2282055 -0.0022000 0.0714365 -0.0790394 1.1094459 23 Rb 1.6822775 -0.0160917 -0.1254411 0.0596081 1.2282055 0.0022000 -0.0714365 0.0790394 1.1094459 24 Rb 1.6822775 0.0160917 0.1254411 -0.0596081 1.2282055 0.0022000 0.0714365 0.0790394 1.1094459 25 Cd 1.1878148 0.1608150 -0.1076030 0.3159623 2.1674544 -0.2331307 -0.2516337 -0.0062071 2.2135402 26 Cd 1.1878148 0.1608150 0.1076030 0.3159623 2.1674544 0.2331307 0.2516337 0.0062071 2.2135402 27 Cd 1.1878148 -0.1608150 -0.1076030 -0.3159623 2.1674544 0.2331307 -0.2516337 0.0062071 2.2135402 28 Cd 1.1878148 -0.1608150 0.1076030 -0.3159623 2.1674544 -0.2331307 0.2516337 -0.0062071 2.2135402 29 Cd 1.1878148 0.1608150 -0.1076030 0.3159623 2.1674544 -0.2331307 -0.2516337 -0.0062071 2.2135402 30 Cd 1.1878148 0.1608150 0.1076030 0.3159623 2.1674544 0.2331307 0.2516337 0.0062071 2.2135402 31 Cd 1.1878148 -0.1608150 -0.1076030 -0.3159623 2.1674544 0.2331307 -0.2516337 0.0062071 2.2135402 32 Cd 1.1878148 -0.1608150 0.1076030 -0.3159623 2.1674544 -0.2331307 0.2516337 -0.0062071 2.2135402 33 Cd 1.0530979 0.0000000 0.2109761 0.0000000 2.2016440 0.0000000 0.6037046 0.0000000 2.3961555 34 Cd 1.0530979 0.0000000 -0.2109761 0.0000000 2.2016440 0.0000000 -0.6037046 0.0000000 2.3961555 35 Cd 1.0530979 0.0000000 0.2109761 0.0000000 2.2016440 0.0000000 0.6037046 0.0000000 2.3961555 36 Cd 1.0530979 0.0000000 -0.2109761 0.0000000 2.2016440 0.0000000 -0.6037046 0.0000000 2.3961555 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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 0.0100 0.0000] [ 0.0000 -0.0100 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[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:42:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:42:52]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.120733080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.512338250000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.568821600000000 Atomic positions (fractional): 1 S 0.13903555867991 0.46260181750377 0.10061694514121 32.065 2 S 0.36096444132009 0.53739818249623 0.60061694514121 32.065 3 S 0.86096444132009 0.96260181750377 0.89938305485879 32.065 4 S 0.63903555867991 0.03739818249623 0.39938305485879 32.065 5 S 0.86096444132009 0.53739818249623 0.89938305485879 32.065 6 S 0.63903555867991 0.46260181750377 0.39938305485879 32.065 7 S 0.13903555867991 0.03739818249623 0.10061694514121 32.065 8 S 0.36096444132009 0.96260181750377 0.60061694514121 32.065 9 S 0.85676515900259 0.25000000000000 0.45842649674295 32.065 10 S 0.64323484099741 0.75000000000000 0.95842649674295 32.065 11 S 0.14323484099741 0.75000000000000 0.54157350325705 32.065 12 S 0.35676515900259 0.25000000000000 0.04157350325705 32.065 13 S 0.84828371211128 0.75000000000000 0.38703901286519 32.065 14 S 0.34828371211128 0.75000000000000 0.11296098713481 32.065 15 S 0.15171628788872 0.25000000000000 0.61296098713481 32.065 16 S 0.65171628788872 0.25000000000000 0.88703901286519 32.065 17 Rb 0.46414717177718 0.25000000000000 0.52261645651147 85.468 18 Rb 0.03585282822282 0.75000000000000 0.02261645651147 85.468 19 Rb 0.53585282822282 0.75000000000000 0.47738354348853 85.468 20 Rb 0.96414717177718 0.25000000000000 0.97738354348853 85.468 21 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 22 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 23 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 24 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 25 Cd 0.25330494243841 0.40691084373923 0.81696740140031 112.411 26 Cd 0.24669505756159 0.59308915626077 0.31696740140031 112.411 27 Cd 0.74669505756159 0.90691084373923 0.18303259859969 112.411 28 Cd 0.75330494243841 0.09308915626077 0.68303259859969 112.411 29 Cd 0.74669505756159 0.59308915626077 0.18303259859969 112.411 30 Cd 0.75330494243841 0.40691084373923 0.68303259859969 112.411 31 Cd 0.25330494243841 0.09308915626077 0.81696740140031 112.411 32 Cd 0.24669505756159 0.90691084373923 0.31696740140031 112.411 33 Cd 0.70580124806758 0.25000000000000 0.24575163895146 112.411 34 Cd 0.79419875193242 0.75000000000000 0.74575163895146 112.411 35 Cd 0.29419875193242 0.75000000000000 0.75424836104854 112.411 36 Cd 0.20580124806758 0.25000000000000 0.25424836104854 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.120733080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 21.024676500000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.137643199999999 Atomic positions (fractional): 1 S 0.13903555867991 0.23130090875188 0.05030847257061 32.065 > 1 2 S 0.13903555867991 0.73130090875189 0.05030847257061 32.065 > 1 3 S 0.13903555867991 0.23130090875188 0.55030847257061 32.065 > 1 4 S 0.13903555867991 0.73130090875189 0.55030847257061 32.065 > 1 5 S 0.36096444132009 0.26869909124811 0.30030847257061 32.065 > 5 6 S 0.36096444132009 0.76869909124811 0.30030847257061 32.065 > 5 7 S 0.36096444132009 0.26869909124811 0.80030847257061 32.065 > 5 8 S 0.36096444132009 0.76869909124811 0.80030847257061 32.065 > 5 9 S 0.86096444132009 0.48130090875189 0.44969152742939 32.065 > 9 10 S 0.86096444132009 0.98130090875189 0.44969152742939 32.065 > 9 11 S 0.86096444132009 0.48130090875189 0.94969152742939 32.065 > 9 12 S 0.86096444132009 0.98130090875189 0.94969152742939 32.065 > 9 13 S 0.63903555867991 0.01869909124811 0.19969152742939 32.065 > 13 14 S 0.63903555867991 0.51869909124811 0.19969152742939 32.065 > 13 15 S 0.63903555867991 0.01869909124811 0.69969152742939 32.065 > 13 16 S 0.63903555867991 0.51869909124811 0.69969152742939 32.065 > 13 17 S 0.86096444132009 0.26869909124811 0.44969152742939 32.065 > 17 18 S 0.86096444132009 0.76869909124811 0.44969152742939 32.065 > 17 19 S 0.86096444132009 0.26869909124811 0.94969152742939 32.065 > 17 20 S 0.86096444132009 0.76869909124811 0.94969152742939 32.065 > 17 21 S 0.63903555867991 0.23130090875188 0.19969152742939 32.065 > 21 22 S 0.63903555867991 0.73130090875189 0.19969152742939 32.065 > 21 23 S 0.63903555867991 0.23130090875188 0.69969152742939 32.065 > 21 24 S 0.63903555867991 0.73130090875189 0.69969152742939 32.065 > 21 25 S 0.13903555867991 0.01869909124811 0.05030847257061 32.065 > 25 26 S 0.13903555867991 0.51869909124811 0.05030847257061 32.065 > 25 27 S 0.13903555867991 0.01869909124811 0.55030847257061 32.065 > 25 28 S 0.13903555867991 0.51869909124811 0.55030847257061 32.065 > 25 29 S 0.36096444132009 0.48130090875189 0.30030847257061 32.065 > 29 30 S 0.36096444132009 0.98130090875189 0.30030847257061 32.065 > 29 31 S 0.36096444132009 0.48130090875189 0.80030847257061 32.065 > 29 32 S 0.36096444132009 0.98130090875189 0.80030847257061 32.065 > 29 33 S 0.85676515900259 0.12500000000000 0.22921324837147 32.065 > 33 34 S 0.85676515900259 0.62500000000000 0.22921324837147 32.065 > 33 35 S 0.85676515900259 0.12500000000000 0.72921324837147 32.065 > 33 36 S 0.85676515900259 0.62500000000000 0.72921324837147 32.065 > 33 37 S 0.64323484099741 0.37500000000000 0.47921324837147 32.065 > 37 38 S 0.64323484099741 0.87500000000000 0.47921324837147 32.065 > 37 39 S 0.64323484099741 0.37500000000000 0.97921324837147 32.065 > 37 40 S 0.64323484099741 0.87500000000000 0.97921324837147 32.065 > 37 41 S 0.14323484099741 0.37500000000000 0.27078675162853 32.065 > 41 42 S 0.14323484099741 0.87500000000000 0.27078675162853 32.065 > 41 43 S 0.14323484099741 0.37500000000000 0.77078675162853 32.065 > 41 44 S 0.14323484099741 0.87500000000000 0.77078675162853 32.065 > 41 45 S 0.35676515900259 0.12500000000000 0.02078675162853 32.065 > 45 46 S 0.35676515900259 0.62500000000000 0.02078675162853 32.065 > 45 47 S 0.35676515900259 0.12500000000000 0.52078675162853 32.065 > 45 48 S 0.35676515900259 0.62500000000000 0.52078675162853 32.065 > 45 49 S 0.84828371211128 0.37500000000000 0.19351950643259 32.065 > 49 50 S 0.84828371211128 0.87500000000000 0.19351950643259 32.065 > 49 51 S 0.84828371211128 0.37500000000000 0.69351950643259 32.065 > 49 52 S 0.84828371211128 0.87500000000000 0.69351950643259 32.065 > 49 53 S 0.34828371211128 0.37500000000000 0.05648049356740 32.065 > 53 54 S 0.34828371211128 0.87500000000000 0.05648049356740 32.065 > 53 55 S 0.34828371211128 0.37500000000000 0.55648049356741 32.065 > 53 56 S 0.34828371211128 0.87500000000000 0.55648049356741 32.065 > 53 57 S 0.15171628788872 0.12500000000000 0.30648049356740 32.065 > 57 58 S 0.15171628788872 0.62500000000000 0.30648049356740 32.065 > 57 59 S 0.15171628788872 0.12500000000000 0.80648049356741 32.065 > 57 60 S 0.15171628788872 0.62500000000000 0.80648049356741 32.065 > 57 61 S 0.65171628788872 0.12500000000000 0.44351950643260 32.065 > 61 62 S 0.65171628788872 0.62500000000000 0.44351950643260 32.065 > 61 63 S 0.65171628788872 0.12500000000000 0.94351950643259 32.065 > 61 64 S 0.65171628788872 0.62500000000000 0.94351950643259 32.065 > 61 65 Rb 0.46414717177718 0.12500000000000 0.26130822825573 85.468 > 65 66 Rb 0.46414717177718 0.62500000000000 0.26130822825573 85.468 > 65 67 Rb 0.46414717177718 0.12500000000000 0.76130822825573 85.468 > 65 68 Rb 0.46414717177718 0.62500000000000 0.76130822825573 85.468 > 65 69 Rb 0.03585282822282 0.37500000000000 0.01130822825573 85.468 > 69 70 Rb 0.03585282822282 0.87500000000000 0.01130822825573 85.468 > 69 71 Rb 0.03585282822282 0.37500000000000 0.51130822825573 85.468 > 69 72 Rb 0.03585282822282 0.87500000000000 0.51130822825573 85.468 > 69 73 Rb 0.53585282822282 0.37500000000000 0.23869177174427 85.468 > 73 74 Rb 0.53585282822282 0.87500000000000 0.23869177174427 85.468 > 73 75 Rb 0.53585282822282 0.37500000000000 0.73869177174427 85.468 > 73 76 Rb 0.53585282822282 0.87500000000000 0.73869177174427 85.468 > 73 77 Rb 0.96414717177718 0.12500000000000 0.48869177174427 85.468 > 77 78 Rb 0.96414717177718 0.62500000000000 0.48869177174427 85.468 > 77 79 Rb 0.96414717177718 0.12500000000000 0.98869177174427 85.468 > 77 80 Rb 0.96414717177718 0.62500000000000 0.98869177174427 85.468 > 77 81 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 81 82 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 81 83 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 81 84 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 81 85 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 85 86 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 85 87 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 85 88 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 85 89 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 89 90 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 89 91 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 89 92 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 89 93 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 93 94 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 93 95 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 93 96 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 93 97 Cd 0.25330494243841 0.20345542186962 0.40848370070015 112.411 > 97 98 Cd 0.25330494243841 0.70345542186962 0.40848370070015 112.411 > 97 99 Cd 0.25330494243841 0.20345542186962 0.90848370070015 112.411 > 97 100 Cd 0.25330494243841 0.70345542186962 0.90848370070015 112.411 > 97 101 Cd 0.24669505756159 0.29654457813038 0.15848370070015 112.411 > 101 102 Cd 0.24669505756159 0.79654457813038 0.15848370070015 112.411 > 101 103 Cd 0.24669505756159 0.29654457813038 0.65848370070015 112.411 > 101 104 Cd 0.24669505756159 0.79654457813038 0.65848370070015 112.411 > 101 105 Cd 0.74669505756159 0.45345542186962 0.09151629929985 112.411 > 105 106 Cd 0.74669505756159 0.95345542186962 0.09151629929985 112.411 > 105 107 Cd 0.74669505756159 0.45345542186962 0.59151629929985 112.411 > 105 108 Cd 0.74669505756159 0.95345542186962 0.59151629929985 112.411 > 105 109 Cd 0.75330494243841 0.04654457813038 0.34151629929985 112.411 > 109 110 Cd 0.75330494243841 0.54654457813038 0.34151629929985 112.411 > 109 111 Cd 0.75330494243841 0.04654457813038 0.84151629929985 112.411 > 109 112 Cd 0.75330494243841 0.54654457813038 0.84151629929985 112.411 > 109 113 Cd 0.74669505756159 0.29654457813038 0.09151629929985 112.411 > 113 114 Cd 0.74669505756159 0.79654457813038 0.09151629929985 112.411 > 113 115 Cd 0.74669505756159 0.29654457813038 0.59151629929985 112.411 > 113 116 Cd 0.74669505756159 0.79654457813038 0.59151629929985 112.411 > 113 117 Cd 0.75330494243841 0.20345542186962 0.34151629929985 112.411 > 117 118 Cd 0.75330494243841 0.70345542186962 0.34151629929985 112.411 > 117 119 Cd 0.75330494243841 0.20345542186962 0.84151629929985 112.411 > 117 120 Cd 0.75330494243841 0.70345542186962 0.84151629929985 112.411 > 117 121 Cd 0.25330494243841 0.04654457813038 0.40848370070015 112.411 > 121 122 Cd 0.25330494243841 0.54654457813038 0.40848370070015 112.411 > 121 123 Cd 0.25330494243841 0.04654457813038 0.90848370070015 112.411 > 121 124 Cd 0.25330494243841 0.54654457813038 0.90848370070015 112.411 > 121 125 Cd 0.24669505756159 0.45345542186962 0.15848370070015 112.411 > 125 126 Cd 0.24669505756159 0.95345542186962 0.15848370070015 112.411 > 125 127 Cd 0.24669505756159 0.45345542186962 0.65848370070015 112.411 > 125 128 Cd 0.24669505756159 0.95345542186962 0.65848370070015 112.411 > 125 129 Cd 0.70580124806758 0.12500000000000 0.12287581947573 112.411 > 129 130 Cd 0.70580124806758 0.62500000000000 0.12287581947573 112.411 > 129 131 Cd 0.70580124806758 0.12500000000000 0.62287581947573 112.411 > 129 132 Cd 0.70580124806758 0.62500000000000 0.62287581947573 112.411 > 129 133 Cd 0.79419875193242 0.37500000000000 0.37287581947573 112.411 > 133 134 Cd 0.79419875193242 0.87500000000000 0.37287581947573 112.411 > 133 135 Cd 0.79419875193242 0.37500000000000 0.87287581947573 112.411 > 133 136 Cd 0.79419875193242 0.87500000000000 0.87287581947573 112.411 > 133 137 Cd 0.29419875193242 0.37500000000000 0.37712418052427 112.411 > 137 138 Cd 0.29419875193242 0.87500000000000 0.37712418052427 112.411 > 137 139 Cd 0.29419875193242 0.37500000000000 0.87712418052427 112.411 > 137 140 Cd 0.29419875193242 0.87500000000000 0.87712418052427 112.411 > 137 141 Cd 0.20580124806758 0.12500000000000 0.12712418052427 112.411 > 141 142 Cd 0.20580124806758 0.62500000000000 0.12712418052427 112.411 > 141 143 Cd 0.20580124806758 0.12500000000000 0.62712418052427 112.411 > 141 144 Cd 0.20580124806758 0.62500000000000 0.62712418052427 112.411 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4936705 0.0000000 0.0000000 0.0000000 5.2507160 0.0000000 0.0000000 0.0000000 5.4824321 -------------------------- Born effective charges -------------------------- 1 S -1.6148990 0.1217831 0.0358609 0.0400086 -2.4060124 -0.3395659 0.0708769 -0.1091018 -2.1782553 2 S -1.6148990 0.1217831 -0.0358609 0.0400086 -2.4060124 0.3395659 -0.0708769 0.1091018 -2.1782553 3 S -1.6148990 -0.1217831 0.0358609 -0.0400086 -2.4060124 0.3395659 0.0708769 0.1091018 -2.1782553 4 S -1.6148990 -0.1217831 -0.0358609 -0.0400086 -2.4060124 -0.3395659 -0.0708769 -0.1091018 -2.1782553 5 S -1.6148990 0.1217831 0.0358609 0.0400086 -2.4060124 -0.3395659 0.0708769 -0.1091018 -2.1782553 6 S -1.6148990 0.1217831 -0.0358609 0.0400086 -2.4060124 0.3395659 -0.0708769 0.1091018 -2.1782553 7 S -1.6148990 -0.1217831 0.0358609 -0.0400086 -2.4060124 0.3395659 0.0708769 0.1091018 -2.1782553 8 S -1.6148990 -0.1217831 -0.0358609 -0.0400086 -2.4060124 -0.3395659 -0.0708769 -0.1091018 -2.1782553 9 S -2.0221535 0.0000000 0.0643464 0.0000000 -2.1564006 0.0000000 0.0940767 0.0000000 -2.1707679 10 S -2.0221535 0.0000000 -0.0643464 0.0000000 -2.1564006 0.0000000 -0.0940767 0.0000000 -2.1707679 11 S -2.0221535 0.0000000 0.0643464 0.0000000 -2.1564006 0.0000000 0.0940767 0.0000000 -2.1707679 12 S -2.0221535 0.0000000 -0.0643464 0.0000000 -2.1564006 0.0000000 -0.0940767 0.0000000 -2.1707679 13 S -1.4870081 0.0000000 -0.2053503 0.0000000 -2.0371818 0.0000000 -0.1846452 0.0000000 -2.6114777 14 S -1.4870081 0.0000000 0.2053503 0.0000000 -2.0371818 0.0000000 0.1846452 0.0000000 -2.6114777 15 S -1.4870081 0.0000000 -0.2053503 0.0000000 -2.0371818 0.0000000 -0.1846452 0.0000000 -2.6114777 16 S -1.4870081 0.0000000 0.2053503 0.0000000 -2.0371818 0.0000000 0.1846452 0.0000000 -2.6114777 17 Rb 1.6279548 0.0000000 -0.0250409 0.0000000 1.2408489 0.0000000 -0.0515212 0.0000000 1.2060744 18 Rb 1.6279548 0.0000000 0.0250409 0.0000000 1.2408489 0.0000000 0.0515212 0.0000000 1.2060744 19 Rb 1.6279548 0.0000000 -0.0250409 0.0000000 1.2408489 0.0000000 -0.0515212 0.0000000 1.2060744 20 Rb 1.6279548 0.0000000 0.0250409 0.0000000 1.2408489 0.0000000 0.0515212 0.0000000 1.2060744 21 Rb 1.6822775 0.0160917 -0.1254411 -0.0596081 1.2282055 -0.0022000 -0.0714365 -0.0790394 1.1094459 22 Rb 1.6822775 -0.0160917 0.1254411 0.0596081 1.2282055 -0.0022000 0.0714365 -0.0790394 1.1094459 23 Rb 1.6822775 -0.0160917 -0.1254411 0.0596081 1.2282055 0.0022000 -0.0714365 0.0790394 1.1094459 24 Rb 1.6822775 0.0160917 0.1254411 -0.0596081 1.2282055 0.0022000 0.0714365 0.0790394 1.1094459 25 Cd 1.1878148 0.1608150 -0.1076030 0.3159623 2.1674544 -0.2331307 -0.2516337 -0.0062071 2.2135402 26 Cd 1.1878148 0.1608150 0.1076030 0.3159623 2.1674544 0.2331307 0.2516337 0.0062071 2.2135402 27 Cd 1.1878148 -0.1608150 -0.1076030 -0.3159623 2.1674544 0.2331307 -0.2516337 0.0062071 2.2135402 28 Cd 1.1878148 -0.1608150 0.1076030 -0.3159623 2.1674544 -0.2331307 0.2516337 -0.0062071 2.2135402 29 Cd 1.1878148 0.1608150 -0.1076030 0.3159623 2.1674544 -0.2331307 -0.2516337 -0.0062071 2.2135402 30 Cd 1.1878148 0.1608150 0.1076030 0.3159623 2.1674544 0.2331307 0.2516337 0.0062071 2.2135402 31 Cd 1.1878148 -0.1608150 -0.1076030 -0.3159623 2.1674544 0.2331307 -0.2516337 0.0062071 2.2135402 32 Cd 1.1878148 -0.1608150 0.1076030 -0.3159623 2.1674544 -0.2331307 0.2516337 -0.0062071 2.2135402 33 Cd 1.0530979 0.0000000 0.2109761 0.0000000 2.2016440 0.0000000 0.6037046 0.0000000 2.3961555 34 Cd 1.0530979 0.0000000 -0.2109761 0.0000000 2.2016440 0.0000000 -0.6037046 0.0000000 2.3961555 35 Cd 1.0530979 0.0000000 0.2109761 0.0000000 2.2016440 0.0000000 0.6037046 0.0000000 2.3961555 36 Cd 1.0530979 0.0000000 -0.2109761 0.0000000 2.2016440 0.0000000 -0.6037046 0.0000000 2.3961555 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 5 8 ] 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: 0.42, Number of G-points: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 45 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 0.864 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.184 ( 0.000 0.000 0.000) 0.000 1.203 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 0.000 0.000) 0.000 1.483 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.156 ( 0.000 0.000 0.000) 0.000 5.361 ( 0.000 0.000 0.000) 0.000 5.368 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.594 ( 0.000 0.000 0.000) 0.000 5.690 ( 0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 5.771 ( 0.000 0.000 0.000) 0.000 5.814 ( 0.000 0.000 0.000) 0.000 5.824 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.854 ( 0.000 0.000 0.000) 0.000 6.138 ( 0.000 0.000 0.000) 0.000 6.182 ( 0.000 0.000 0.000) 0.000 6.515 ( 0.000 0.000 0.000) 0.000 6.563 ( 0.000 0.000 0.000) 0.000 6.575 ( 0.000 0.000 0.000) 0.000 6.594 ( 0.000 0.000 0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 6.622 ( 0.000 0.000 0.000) 0.000 6.642 ( 0.000 0.000 0.000) 0.000 6.980 ( 0.000 0.000 0.000) 0.000 7.014 ( 0.000 0.000 0.000) 0.000 7.116 ( 0.000 0.000 0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 7.328 ( 0.000 0.000 0.000) 0.000 7.475 ( 0.000 0.000 0.000) 0.000 7.699 ( 0.000 0.000 0.000) 0.000 7.830 ( 0.000 0.000 0.000) 0.000 7.852 ( 0.000 0.000 0.000) 0.000 7.875 ( 0.000 0.000 0.000) 0.000 7.898 ( 0.000 0.000 0.000) 0.000 7.902 ( 0.000 0.000 0.000) 0.000 7.997 ( 0.000 0.000 0.000) 0.000 8.030 ( 0.000 0.000 0.000) 0.000 8.101 ( 0.000 0.000 0.000) 0.000 8.178 ( 0.000 0.000 0.000) 0.000 8.180 ( 0.000 0.000 0.000) 0.000 8.233 ( 0.000 0.000 0.000) 0.000 8.282 ( 0.000 0.000 0.000) 0.000 8.288 ( 0.000 0.000 0.000) 0.000 8.486 ( 0.000 0.000 0.000) 0.000 9.078 ( 0.000 0.000 0.000) 0.000 9.093 ( 0.000 0.000 0.000) 0.000 9.258 ( 0.000 0.000 0.000) 0.000 9.261 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 15.639 0.000 0.000) 15.639 0.340 ( 18.759 0.000 0.000) 18.759 0.546 ( 29.717 0.000 0.000) 29.717 0.760 ( -9.312 0.000 0.000) 9.312 0.922 ( -12.502 0.000 0.000) 12.502 1.058 ( 4.273 0.000 0.000) 4.273 1.183 ( -2.189 0.000 0.000) 2.189 1.218 ( 3.535 0.000 0.000) 3.535 1.323 ( -0.151 0.000 0.000) 0.151 1.426 ( -8.056 0.000 0.000) 8.056 1.485 ( -1.470 0.000 0.000) 1.470 1.490 ( -6.791 0.000 0.000) 6.791 1.490 ( -3.987 0.000 0.000) 3.987 1.493 ( -1.048 0.000 0.000) 1.048 1.540 ( 0.701 0.000 0.000) 0.701 1.632 ( 5.645 0.000 0.000) 5.645 1.641 ( 0.357 0.000 0.000) 0.357 1.643 ( 0.689 0.000 0.000) 0.689 1.664 ( -1.323 0.000 0.000) 1.323 1.674 ( 3.125 0.000 0.000) 3.125 1.706 ( 3.557 0.000 0.000) 3.557 1.755 ( -0.668 0.000 0.000) 0.668 1.805 ( -2.652 0.000 0.000) 2.652 1.824 ( 1.170 0.000 0.000) 1.170 1.891 ( -0.658 0.000 0.000) 0.658 1.901 ( -1.139 0.000 0.000) 1.139 1.920 ( -3.727 0.000 0.000) 3.727 1.937 ( -1.253 0.000 0.000) 1.253 2.013 ( -0.404 0.000 0.000) 0.404 2.026 ( -1.795 0.000 0.000) 1.795 2.028 ( 2.350 0.000 0.000) 2.350 2.059 ( -0.934 0.000 0.000) 0.934 2.090 ( 0.209 0.000 0.000) 0.209 2.116 ( 2.787 0.000 0.000) 2.787 2.122 ( -1.188 0.000 0.000) 1.188 2.139 ( -2.104 0.000 0.000) 2.104 2.198 ( 1.361 0.000 0.000) 1.361 2.206 ( -2.015 0.000 0.000) 2.015 2.233 ( 2.964 0.000 0.000) 2.964 2.310 ( -0.337 0.000 0.000) 0.337 2.352 ( 0.688 0.000 0.000) 0.688 2.354 ( 2.953 0.000 0.000) 2.953 2.382 ( -0.309 0.000 0.000) 0.309 2.409 ( 0.717 0.000 0.000) 0.717 2.481 ( -3.026 0.000 0.000) 3.026 2.498 ( -2.813 0.000 0.000) 2.813 2.687 ( 3.666 0.000 0.000) 3.666 2.719 ( -0.429 0.000 0.000) 0.429 2.733 ( -0.815 0.000 0.000) 0.815 2.766 ( 1.888 0.000 0.000) 1.888 2.779 ( 0.935 0.000 0.000) 0.935 2.809 ( -2.436 0.000 0.000) 2.436 2.941 ( 0.647 0.000 0.000) 0.647 2.953 ( 0.192 0.000 0.000) 0.192 2.969 ( 6.391 0.000 0.000) 6.391 3.053 ( 0.427 0.000 0.000) 0.427 3.144 ( 0.313 0.000 0.000) 0.313 3.304 ( -4.468 0.000 0.000) 4.468 3.340 ( 1.888 0.000 0.000) 1.888 3.425 ( -2.190 0.000 0.000) 2.190 5.142 ( 0.201 0.000 0.000) 0.201 5.153 ( -0.304 0.000 0.000) 0.304 5.363 ( 0.256 0.000 0.000) 0.256 5.368 ( 0.021 0.000 0.000) 0.021 5.577 ( 0.419 0.000 0.000) 0.419 5.594 ( -0.334 0.000 0.000) 0.334 5.703 ( 1.415 0.000 0.000) 1.415 5.718 ( 0.373 0.000 0.000) 0.373 5.730 ( -0.123 0.000 0.000) 0.123 5.759 ( -1.173 0.000 0.000) 1.173 5.817 ( 0.184 0.000 0.000) 0.184 5.822 ( -0.190 0.000 0.000) 0.190 5.855 ( 0.198 0.000 0.000) 0.198 5.857 ( 0.211 0.000 0.000) 0.211 6.157 ( 2.083 0.000 0.000) 2.083 6.261 ( -2.485 0.000 0.000) 2.485 6.530 ( 1.641 0.000 0.000) 1.641 6.566 ( 0.357 0.000 0.000) 0.357 6.591 ( -0.965 0.000 0.000) 0.965 6.596 ( 0.270 0.000 0.000) 0.270 6.607 ( -1.633 0.000 0.000) 1.633 6.614 ( -0.550 0.000 0.000) 0.550 6.685 ( 4.608 0.000 0.000) 4.608 6.941 ( -7.238 0.000 0.000) 7.238 7.003 ( 2.337 0.000 0.000) 2.337 7.098 ( -1.947 0.000 0.000) 1.947 7.298 ( 0.532 0.000 0.000) 0.532 7.321 ( -0.595 0.000 0.000) 0.595 7.736 ( 3.348 0.000 0.000) 3.348 7.821 ( -1.016 0.000 0.000) 1.016 7.856 ( 0.580 0.000 0.000) 0.580 7.880 ( 0.261 0.000 0.000) 0.261 7.887 ( 0.838 0.000 0.000) 0.838 7.893 ( -0.275 0.000 0.000) 0.275 8.012 ( 1.646 0.000 0.000) 1.646 8.023 ( -0.577 0.000 0.000) 0.577 8.042 ( -1.756 0.000 0.000) 1.756 8.087 ( -1.583 0.000 0.000) 1.583 8.196 ( 1.385 0.000 0.000) 1.385 8.230 ( -0.380 0.000 0.000) 0.380 8.283 ( 0.092 0.000 0.000) 0.092 8.287 ( -0.109 0.000 0.000) 0.109 8.484 ( -0.047 0.000 0.000) 0.047 8.485 ( -0.082 0.000 0.000) 0.082 9.080 ( 0.255 0.000 0.000) 0.255 9.091 ( -0.239 0.000 0.000) 0.239 9.259 ( 0.123 0.000 0.000) 0.123 9.262 ( 0.003 0.000 0.000) 0.003 ======================= Grid point 2 (3/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -13.510 0.000 0.000) 13.510 0.545 ( 13.510 0.000 0.000) 13.510 0.657 ( -16.819 0.000 0.000) 16.819 0.657 ( 16.819 0.000 0.000) 16.819 1.056 ( -25.975 0.000 0.000) 25.975 1.056 ( 25.975 0.000 0.000) 25.975 1.131 ( -4.110 0.000 0.000) 4.110 1.131 ( 4.110 0.000 0.000) 4.110 1.290 ( -3.752 0.000 0.000) 3.752 1.290 ( 3.752 0.000 0.000) 3.752 1.457 ( -0.566 0.000 0.000) 0.566 1.457 ( 0.566 0.000 0.000) 0.566 1.474 ( -0.937 0.000 0.000) 0.937 1.474 ( 0.937 0.000 0.000) 0.937 1.601 ( -3.798 0.000 0.000) 3.798 1.601 ( 3.798 0.000 0.000) 3.798 1.657 ( -0.558 0.000 0.000) 0.558 1.657 ( 0.558 0.000 0.000) 0.558 1.700 ( -0.785 0.000 0.000) 0.785 1.700 ( 0.785 0.000 0.000) 0.785 1.760 ( -1.422 0.000 0.000) 1.422 1.760 ( 1.422 0.000 0.000) 1.422 1.799 ( -6.044 0.000 0.000) 6.044 1.799 ( 6.044 0.000 0.000) 6.044 1.872 ( -0.934 0.000 0.000) 0.934 1.872 ( 0.934 0.000 0.000) 0.934 1.911 ( -1.489 0.000 0.000) 1.489 1.911 ( 1.489 0.000 0.000) 1.489 2.009 ( -0.200 0.000 0.000) 0.200 2.009 ( 0.200 0.000 0.000) 0.200 2.047 ( -0.363 0.000 0.000) 0.363 2.047 ( 0.363 0.000 0.000) 0.363 2.114 ( -0.410 0.000 0.000) 0.410 2.114 ( 0.410 0.000 0.000) 0.410 2.125 ( -2.492 0.000 0.000) 2.492 2.125 ( 2.492 0.000 0.000) 2.492 2.191 ( -1.209 0.000 0.000) 1.209 2.191 ( 1.209 0.000 0.000) 1.209 2.282 ( -2.383 0.000 0.000) 2.383 2.282 ( 2.383 0.000 0.000) 2.383 2.371 ( -0.983 0.000 0.000) 0.983 2.371 ( 0.983 0.000 0.000) 0.983 2.429 ( -4.668 0.000 0.000) 4.668 2.429 ( 4.668 0.000 0.000) 4.668 2.433 ( -2.113 0.000 0.000) 2.113 2.433 ( 2.113 0.000 0.000) 2.113 2.720 ( -0.505 0.000 0.000) 0.505 2.720 ( 0.505 0.000 0.000) 0.505 2.754 ( -3.634 0.000 0.000) 3.634 2.754 ( 3.634 0.000 0.000) 3.634 2.786 ( -0.304 0.000 0.000) 0.304 2.786 ( 0.304 0.000 0.000) 0.304 2.951 ( -0.411 0.000 0.000) 0.411 2.951 ( 0.411 0.000 0.000) 0.411 3.052 ( -1.407 0.000 0.000) 1.407 3.052 ( 1.407 0.000 0.000) 1.407 3.198 ( -6.251 0.000 0.000) 6.251 3.198 ( 6.251 0.000 0.000) 6.251 3.381 ( -2.566 0.000 0.000) 2.566 3.381 ( 2.566 0.000 0.000) 2.566 5.147 ( -0.362 0.000 0.000) 0.362 5.147 ( 0.362 0.000 0.000) 0.362 5.367 ( -0.150 0.000 0.000) 0.150 5.367 ( 0.150 0.000 0.000) 0.150 5.586 ( -0.517 0.000 0.000) 0.517 5.586 ( 0.517 0.000 0.000) 0.517 5.726 ( -0.365 0.000 0.000) 0.365 5.726 ( 0.365 0.000 0.000) 0.365 5.733 ( -1.710 0.000 0.000) 1.710 5.733 ( 1.710 0.000 0.000) 1.710 5.819 ( -0.101 0.000 0.000) 0.101 5.819 ( 0.101 0.000 0.000) 0.101 5.858 ( -0.066 0.000 0.000) 0.066 5.858 ( 0.066 0.000 0.000) 0.066 6.207 ( -3.254 0.000 0.000) 3.254 6.207 ( 3.254 0.000 0.000) 3.254 6.567 ( -2.161 0.000 0.000) 2.161 6.567 ( 2.161 0.000 0.000) 2.161 6.577 ( -1.007 0.000 0.000) 1.007 6.577 ( 1.007 0.000 0.000) 1.007 6.604 ( -0.524 0.000 0.000) 0.524 6.604 ( 0.524 0.000 0.000) 0.524 6.799 ( -7.909 0.000 0.000) 7.909 6.799 ( 7.909 0.000 0.000) 7.909 7.053 ( -2.959 0.000 0.000) 2.959 7.053 ( 2.959 0.000 0.000) 2.959 7.309 ( -0.720 0.000 0.000) 0.720 7.309 ( 0.720 0.000 0.000) 0.720 7.791 ( -2.466 0.000 0.000) 2.466 7.791 ( 2.466 0.000 0.000) 2.466 7.871 ( -0.944 0.000 0.000) 0.944 7.871 ( 0.944 0.000 0.000) 0.944 7.896 ( -0.025 0.000 0.000) 0.025 7.896 ( 0.025 0.000 0.000) 0.025 8.019 ( -0.499 0.000 0.000) 0.499 8.019 ( 0.499 0.000 0.000) 0.499 8.050 ( -2.391 0.000 0.000) 2.391 8.050 ( 2.391 0.000 0.000) 2.391 8.218 ( -0.994 0.000 0.000) 0.994 8.218 ( 0.994 0.000 0.000) 0.994 8.285 ( -0.144 0.000 0.000) 0.144 8.285 ( 0.144 0.000 0.000) 0.144 8.484 ( -0.036 0.000 0.000) 0.036 8.484 ( 0.036 0.000 0.000) 0.036 9.086 ( -0.347 0.000 0.000) 0.347 9.086 ( 0.347 0.000 0.000) 0.347 9.261 ( -0.080 0.000 0.000) 0.080 9.261 ( 0.080 0.000 0.000) 0.080 ======================= Grid point 5 (4/45) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 0.000 19.349 0.000) 19.349 0.396 ( 0.000 20.568 0.000) 20.568 0.592 ( 0.000 30.095 0.000) 30.095 0.922 ( 0.000 5.934 0.000) 5.934 1.008 ( 0.000 1.418 0.000) 1.418 1.081 ( 0.000 2.732 0.000) 2.732 1.195 ( 0.000 -0.517 0.000) 0.517 1.218 ( 0.000 1.770 0.000) 1.770 1.252 ( 0.000 -6.327 0.000) 6.327 1.374 ( 0.000 -5.527 0.000) 5.527 1.404 ( 0.000 -10.530 0.000) 10.530 1.409 ( 0.000 -4.600 0.000) 4.600 1.421 ( 0.000 -8.067 0.000) 8.067 1.540 ( 0.000 -6.057 0.000) 6.057 1.550 ( 0.000 -1.655 0.000) 1.655 1.617 ( 0.000 -7.565 0.000) 7.565 1.620 ( 0.000 5.162 0.000) 5.162 1.646 ( 0.000 0.846 0.000) 0.846 1.649 ( 0.000 -0.881 0.000) 0.881 1.674 ( 0.000 -1.880 0.000) 1.880 1.733 ( 0.000 5.636 0.000) 5.636 1.767 ( 0.000 0.212 0.000) 0.212 1.779 ( 0.000 7.748 0.000) 7.748 1.811 ( 0.000 -3.755 0.000) 3.755 1.937 ( 0.000 5.739 0.000) 5.739 1.951 ( 0.000 -0.983 0.000) 0.983 1.956 ( 0.000 1.019 0.000) 1.019 1.962 ( 0.000 1.972 0.000) 1.972 1.973 ( 0.000 0.798 0.000) 0.798 2.018 ( 0.000 -2.745 0.000) 2.745 2.057 ( 0.000 -2.346 0.000) 2.346 2.061 ( 0.000 1.448 0.000) 1.448 2.104 ( 0.000 -4.486 0.000) 4.486 2.105 ( 0.000 4.264 0.000) 4.264 2.126 ( 0.000 0.956 0.000) 0.956 2.160 ( 0.000 1.308 0.000) 1.308 2.162 ( 0.000 1.565 0.000) 1.565 2.202 ( 0.000 -3.518 0.000) 3.518 2.228 ( 0.000 -0.656 0.000) 0.656 2.259 ( 0.000 1.712 0.000) 1.712 2.290 ( 0.000 -1.726 0.000) 1.726 2.351 ( 0.000 -3.695 0.000) 3.695 2.357 ( 0.000 -4.316 0.000) 4.316 2.401 ( 0.000 5.146 0.000) 5.146 2.403 ( 0.000 -3.424 0.000) 3.424 2.490 ( 0.000 -3.562 0.000) 3.562 2.641 ( 0.000 -0.797 0.000) 0.797 2.742 ( 0.000 -0.209 0.000) 0.209 2.755 ( 0.000 1.543 0.000) 1.543 2.769 ( 0.000 4.065 0.000) 4.065 2.793 ( 0.000 1.692 0.000) 1.692 2.817 ( 0.000 -7.776 0.000) 7.776 2.853 ( 0.000 1.620 0.000) 1.620 2.920 ( 0.000 -0.607 0.000) 0.607 2.924 ( 0.000 -1.907 0.000) 1.907 3.028 ( 0.000 -0.715 0.000) 0.715 3.109 ( 0.000 5.071 0.000) 5.071 3.183 ( 0.000 2.923 0.000) 2.923 3.314 ( 0.000 -0.918 0.000) 0.918 3.399 ( 0.000 -2.733 0.000) 2.733 5.282 ( 0.000 12.163 0.000) 12.163 5.374 ( 0.000 1.351 0.000) 1.351 5.381 ( 0.000 1.363 0.000) 1.363 5.518 ( 0.000 -4.384 0.000) 4.384 5.556 ( 0.000 -3.508 0.000) 3.508 5.673 ( 0.000 0.338 0.000) 0.338 5.677 ( 0.000 -1.873 0.000) 1.873 5.732 ( 0.000 2.305 0.000) 2.305 5.747 ( 0.000 1.539 0.000) 1.539 5.761 ( 0.000 -1.144 0.000) 1.144 5.840 ( 0.000 -1.155 0.000) 1.155 5.872 ( 0.000 4.783 0.000) 4.783 5.874 ( 0.000 1.263 0.000) 1.263 6.135 ( 0.000 -0.464 0.000) 0.464 6.214 ( 0.000 3.051 0.000) 3.051 6.464 ( 0.000 -4.238 0.000) 4.238 6.514 ( 0.000 0.057 0.000) 0.057 6.554 ( 0.000 -0.674 0.000) 0.674 6.589 ( 0.000 1.404 0.000) 1.404 6.616 ( 0.000 -0.519 0.000) 0.519 6.631 ( 0.000 -1.218 0.000) 1.218 6.640 ( 0.000 1.017 0.000) 1.017 6.987 ( 0.000 0.687 0.000) 0.687 7.017 ( 0.000 0.233 0.000) 0.233 7.065 ( 0.000 1.720 0.000) 1.720 7.145 ( 0.000 2.934 0.000) 2.934 7.266 ( 0.000 -4.776 0.000) 4.776 7.294 ( 0.000 -0.073 0.000) 0.073 7.537 ( 0.000 4.849 0.000) 4.849 7.783 ( 0.000 -3.210 0.000) 3.210 7.818 ( 0.000 -1.602 0.000) 1.602 7.847 ( 0.000 -2.639 0.000) 2.639 7.880 ( 0.000 1.482 0.000) 1.482 7.904 ( 0.000 0.124 0.000) 0.124 7.922 ( 0.000 3.134 0.000) 3.134 8.033 ( 0.000 0.331 0.000) 0.331 8.090 ( 0.000 -0.982 0.000) 0.982 8.181 ( 0.000 0.075 0.000) 0.075 8.181 ( 0.000 0.205 0.000) 0.205 8.232 ( 0.000 -4.478 0.000) 4.478 8.276 ( 0.000 3.983 0.000) 3.983 8.293 ( 0.000 0.508 0.000) 0.508 8.320 ( 0.000 -0.056 0.000) 0.056 8.489 ( 0.000 -0.488 0.000) 0.488 9.095 ( 0.000 1.778 0.000) 1.778 9.110 ( 0.000 1.655 0.000) 1.655 9.243 ( 0.000 -1.528 0.000) 1.528 9.245 ( 0.000 -1.694 0.000) 1.694 ======================= Grid point 6 (5/45) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 10.557 12.425 0.000) 16.305 0.480 ( 8.417 16.182 0.000) 18.241 0.812 ( 19.410 21.304 0.000) 28.820 0.825 ( -8.143 6.733 0.000) 10.566 0.948 ( -12.470 2.514 0.000) 12.721 1.070 ( 4.302 1.446 0.000) 4.538 1.188 ( -1.491 -0.310 0.000) 1.523 1.217 ( 0.798 -0.838 0.000) 1.157 1.255 ( 0.501 -6.025 0.000) 6.046 1.334 ( -2.576 -7.191 0.000) 7.638 1.356 ( -4.138 -10.134 0.000) 10.946 1.422 ( -4.077 -2.010 0.000) 4.545 1.472 ( 3.090 -5.708 0.000) 6.491 1.535 ( -0.839 -4.879 0.000) 4.951 1.558 ( 1.057 1.104 0.000) 1.529 1.610 ( -0.342 2.788 0.000) 2.809 1.641 ( 0.397 0.110 0.000) 0.412 1.653 ( 2.165 -5.607 0.000) 6.010 1.661 ( 1.671 1.683 0.000) 2.372 1.671 ( 1.088 -1.518 0.000) 1.867 1.723 ( -2.700 -0.743 0.000) 2.800 1.747 ( -0.113 3.134 0.000) 3.136 1.787 ( 0.732 6.562 0.000) 6.603 1.817 ( -0.854 -1.239 0.000) 1.505 1.893 ( -2.621 3.198 0.000) 4.134 1.930 ( -0.950 1.817 0.000) 2.051 1.940 ( -2.254 0.992 0.000) 2.463 1.956 ( -0.069 0.882 0.000) 0.885 1.977 ( -0.267 -2.635 0.000) 2.649 2.025 ( 1.379 -1.471 0.000) 2.016 2.027 ( -2.763 -0.796 0.000) 2.876 2.082 ( -1.357 -1.142 0.000) 1.773 2.086 ( 1.198 -2.529 0.000) 2.798 2.112 ( -0.311 0.281 0.000) 0.419 2.114 ( 0.549 2.543 0.000) 2.601 2.130 ( -1.405 0.819 0.000) 1.627 2.190 ( 0.802 0.899 0.000) 1.204 2.218 ( -1.144 0.116 0.000) 1.150 2.254 ( 4.326 -4.000 0.000) 5.892 2.296 ( 3.074 -0.299 0.000) 3.088 2.307 ( 1.411 -2.268 0.000) 2.671 2.350 ( 0.234 -2.650 0.000) 2.660 2.353 ( -0.802 -2.093 0.000) 2.241 2.401 ( 0.263 3.081 0.000) 3.092 2.414 ( 0.597 -2.558 0.000) 2.627 2.460 ( -3.249 -4.062 0.000) 5.201 2.637 ( -0.023 -1.511 0.000) 1.511 2.698 ( -3.205 -3.008 0.000) 4.396 2.785 ( 2.119 1.837 0.000) 2.804 2.799 ( 0.750 2.450 0.000) 2.563 2.806 ( 2.174 2.442 0.000) 3.270 2.834 ( 0.185 0.175 0.000) 0.255 2.882 ( 2.574 -3.002 0.000) 3.954 2.918 ( -0.220 -0.968 0.000) 0.992 2.952 ( 3.666 -2.585 0.000) 4.486 3.046 ( 0.691 -3.643 0.000) 3.708 3.142 ( 2.767 1.332 0.000) 3.070 3.178 ( -0.433 2.910 0.000) 2.942 3.327 ( 1.436 -1.314 0.000) 1.947 3.388 ( -1.228 -2.658 0.000) 2.928 5.313 ( 3.587 13.737 0.000) 14.198 5.377 ( 0.232 1.295 0.000) 1.316 5.381 ( 0.011 1.362 0.000) 1.362 5.525 ( 0.681 -4.253 0.000) 4.307 5.551 ( -0.567 -3.455 0.000) 3.501 5.600 ( -8.690 7.116 0.000) 11.231 5.689 ( 1.229 -1.759 0.000) 2.146 5.735 ( 0.400 2.195 0.000) 2.231 5.737 ( -0.959 0.383 0.000) 1.033 5.755 ( -0.607 0.210 0.000) 0.642 5.849 ( 0.833 -0.677 0.000) 1.074 5.872 ( -0.257 0.940 0.000) 0.974 5.883 ( 1.360 6.102 0.000) 6.251 6.103 ( -13.469 15.928 0.000) 20.859 6.158 ( 2.444 -0.086 0.000) 2.445 6.324 ( -10.241 4.975 0.000) 11.386 6.527 ( 1.418 -0.138 0.000) 1.424 6.563 ( 0.803 0.007 0.000) 0.803 6.576 ( -1.074 0.692 0.000) 1.278 6.615 ( -0.052 -0.208 0.000) 0.215 6.627 ( -1.653 1.637 0.000) 2.327 6.665 ( -8.859 6.726 0.000) 11.123 6.667 ( 4.158 -1.862 0.000) 4.556 6.924 ( -7.602 -1.406 0.000) 7.731 7.045 ( 2.047 3.907 0.000) 4.410 7.129 ( -1.722 3.152 0.000) 3.592 7.298 ( 0.424 -0.201 0.000) 0.469 7.313 ( 0.125 -1.613 0.000) 1.618 7.682 ( 6.617 -3.265 0.000) 7.378 7.806 ( -1.316 -1.716 0.000) 2.162 7.815 ( 1.527 -3.733 0.000) 4.033 7.848 ( -0.146 -2.965 0.000) 2.968 7.898 ( 1.446 1.226 0.000) 1.896 7.919 ( -0.165 3.056 0.000) 3.061 7.960 ( 4.547 -1.672 0.000) 4.844 8.026 ( -0.663 0.294 0.000) 0.725 8.079 ( -1.208 -0.707 0.000) 1.400 8.095 ( -4.640 2.308 0.000) 5.183 8.191 ( 1.043 -1.042 0.000) 1.474 8.227 ( -0.533 -4.212 0.000) 4.246 8.274 ( -0.233 0.658 0.000) 0.699 8.274 ( -0.126 3.516 0.000) 3.518 8.430 ( 4.551 -3.091 0.000) 5.501 8.486 ( -0.337 -0.680 0.000) 0.759 9.097 ( 0.268 1.787 0.000) 1.807 9.108 ( -0.198 1.721 0.000) 1.733 9.244 ( 0.112 -1.535 0.000) 1.539 9.245 ( 0.039 -1.657 0.000) 1.657 ======================= Grid point 7 (6/45) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -5.605 8.993 0.000) 10.597 0.643 ( 5.605 8.993 0.000) 10.597 0.707 ( -10.377 6.023 0.000) 11.998 0.707 ( 10.377 6.023 0.000) 11.998 1.141 ( -3.643 0.787 0.000) 3.727 1.141 ( 3.643 0.787 0.000) 3.727 1.169 ( -17.772 9.384 0.000) 20.097 1.169 ( 17.772 9.384 0.000) 20.097 1.259 ( -0.036 -2.581 0.000) 2.581 1.259 ( 0.036 -2.581 0.000) 2.581 1.305 ( -0.113 -9.860 0.000) 9.861 1.305 ( 0.113 -9.860 0.000) 9.861 1.514 ( -1.540 -4.792 0.000) 5.033 1.514 ( 1.540 -4.792 0.000) 5.033 1.589 ( -1.948 3.823 0.000) 4.291 1.589 ( 1.948 3.823 0.000) 4.291 1.671 ( -0.890 -4.885 0.000) 4.965 1.671 ( 0.890 -4.885 0.000) 4.965 1.696 ( -0.865 0.132 0.000) 0.875 1.696 ( 0.865 0.132 0.000) 0.875 1.712 ( -3.058 -1.159 0.000) 3.270 1.712 ( 3.058 -1.159 0.000) 3.270 1.799 ( -0.571 3.978 0.000) 4.018 1.799 ( 0.571 3.978 0.000) 4.018 1.882 ( -1.873 2.287 0.000) 2.956 1.882 ( 1.873 2.287 0.000) 2.956 1.947 ( -1.118 0.492 0.000) 1.221 1.947 ( 1.118 0.492 0.000) 1.221 1.987 ( -1.322 -1.386 0.000) 1.915 1.987 ( 1.322 -1.386 0.000) 1.915 2.049 ( -1.587 -1.967 0.000) 2.528 2.049 ( 1.587 -1.967 0.000) 2.528 2.109 ( -1.056 -0.354 0.000) 1.114 2.109 ( 1.056 -0.354 0.000) 1.114 2.120 ( -0.259 0.611 0.000) 0.663 2.120 ( 0.259 0.611 0.000) 0.663 2.198 ( -0.675 0.970 0.000) 1.182 2.198 ( 0.675 0.970 0.000) 1.182 2.317 ( -1.930 -0.469 0.000) 1.986 2.317 ( 1.930 -0.469 0.000) 1.986 2.328 ( -0.670 -3.388 0.000) 3.454 2.328 ( 0.670 -3.388 0.000) 3.454 2.388 ( -4.167 -3.325 0.000) 5.331 2.388 ( 4.167 -3.325 0.000) 5.331 2.413 ( -0.644 -0.137 0.000) 0.659 2.413 ( 0.644 -0.137 0.000) 0.659 2.652 ( -1.780 -2.988 0.000) 3.478 2.652 ( 1.780 -2.988 0.000) 3.478 2.806 ( -0.204 2.259 0.000) 2.268 2.806 ( 0.204 2.259 0.000) 2.268 2.829 ( -0.637 2.609 0.000) 2.686 2.829 ( 0.637 2.609 0.000) 2.686 2.910 ( -0.800 -2.291 0.000) 2.427 2.910 ( 0.800 -2.291 0.000) 2.427 3.027 ( -3.176 -4.388 0.000) 5.417 3.027 ( 3.176 -4.388 0.000) 5.417 3.170 ( -0.590 1.513 0.000) 1.624 3.170 ( 0.590 1.513 0.000) 1.624 3.359 ( -1.913 -2.115 0.000) 2.852 3.359 ( 1.913 -2.115 0.000) 2.852 5.380 ( -0.185 1.527 0.000) 1.538 5.380 ( 0.185 1.527 0.000) 1.538 5.421 ( -8.848 16.074 0.000) 18.349 5.421 ( 8.848 16.074 0.000) 18.349 5.539 ( -0.829 -3.975 0.000) 4.060 5.539 ( 0.829 -3.975 0.000) 4.060 5.715 ( -1.489 -1.213 0.000) 1.921 5.715 ( 1.489 -1.213 0.000) 1.921 5.744 ( -0.584 1.727 0.000) 1.824 5.744 ( 0.584 1.727 0.000) 1.824 5.864 ( -0.694 0.184 0.000) 0.718 5.864 ( 0.694 0.184 0.000) 0.718 5.932 ( -4.891 11.460 0.000) 12.460 5.932 ( 4.891 11.460 0.000) 12.460 6.217 ( -4.164 0.940 0.000) 4.268 6.217 ( 4.164 0.940 0.000) 4.268 6.556 ( -1.440 -0.530 0.000) 1.535 6.556 ( 1.440 -0.530 0.000) 1.535 6.584 ( -1.844 1.440 0.000) 2.340 6.584 ( 1.844 1.440 0.000) 2.340 6.619 ( -0.646 0.526 0.000) 0.833 6.619 ( 0.646 0.526 0.000) 0.833 6.777 ( -7.984 -2.217 0.000) 8.286 6.777 ( 7.984 -2.217 0.000) 8.286 7.089 ( -2.642 3.635 0.000) 4.494 7.089 ( 2.642 3.635 0.000) 4.494 7.307 ( -0.524 -0.579 0.000) 0.781 7.307 ( 0.524 -0.579 0.000) 0.781 7.767 ( -3.335 -2.199 0.000) 3.994 7.767 ( 3.335 -2.199 0.000) 3.994 7.836 ( -1.041 -3.177 0.000) 3.344 7.836 ( 1.041 -3.177 0.000) 3.344 7.916 ( -0.406 2.185 0.000) 2.223 7.916 ( 0.406 2.185 0.000) 2.223 8.013 ( -1.190 -0.570 0.000) 1.320 8.013 ( 1.190 -0.570 0.000) 1.320 8.057 ( -0.469 0.650 0.000) 0.802 8.057 ( 0.469 0.650 0.000) 0.802 8.212 ( -1.126 -3.016 0.000) 3.219 8.212 ( 1.126 -3.016 0.000) 3.219 8.273 ( -0.046 2.078 0.000) 2.078 8.273 ( 0.046 2.078 0.000) 2.078 8.474 ( -1.147 -1.469 0.000) 1.864 8.474 ( 1.147 -1.469 0.000) 1.864 9.103 ( -0.350 1.788 0.000) 1.822 9.103 ( 0.350 1.788 0.000) 1.822 9.246 ( -0.044 -1.582 0.000) 1.582 9.246 ( 0.044 -1.582 0.000) 1.582 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.000 18.266 0.000) 18.266 0.774 ( 0.000 18.871 0.000) 18.871 1.027 ( 0.000 1.042 0.000) 1.042 1.046 ( 0.000 -2.655 0.000) 2.655 1.049 ( 0.000 2.591 0.000) 2.591 1.088 ( 0.000 -12.443 0.000) 12.443 1.128 ( 0.000 2.261 0.000) 2.261 1.172 ( 0.000 16.129 0.000) 16.129 1.202 ( 0.000 -6.883 0.000) 6.883 1.248 ( 0.000 0.455 0.000) 0.455 1.287 ( 0.000 5.603 0.000) 5.603 1.350 ( 0.000 -11.150 0.000) 11.150 1.372 ( 0.000 -1.307 0.000) 1.307 1.373 ( 0.000 0.629 0.000) 0.629 1.439 ( 0.000 -7.001 0.000) 7.001 1.532 ( 0.000 -6.768 0.000) 6.768 1.620 ( 0.000 -2.318 0.000) 2.318 1.650 ( 0.000 -9.871 0.000) 9.871 1.654 ( 0.000 0.459 0.000) 0.459 1.658 ( 0.000 0.230 0.000) 0.230 1.737 ( 0.000 6.072 0.000) 6.072 1.819 ( 0.000 5.070 0.000) 5.070 1.821 ( 0.000 0.190 0.000) 0.190 1.894 ( 0.000 1.957 0.000) 1.957 1.913 ( 0.000 -0.669 0.000) 0.669 1.959 ( 0.000 -2.886 0.000) 2.886 1.971 ( 0.000 0.311 0.000) 0.311 1.972 ( 0.000 -3.716 0.000) 3.716 1.984 ( 0.000 0.654 0.000) 0.654 1.993 ( 0.000 0.196 0.000) 0.196 2.064 ( 0.000 -0.205 0.000) 0.205 2.070 ( 0.000 -0.248 0.000) 0.248 2.082 ( 0.000 7.128 0.000) 7.128 2.106 ( 0.000 -1.882 0.000) 1.882 2.116 ( 0.000 -1.631 0.000) 1.631 2.186 ( 0.000 -3.971 0.000) 3.971 2.196 ( 0.000 1.888 0.000) 1.888 2.208 ( 0.000 6.718 0.000) 6.718 2.211 ( 0.000 2.214 0.000) 2.214 2.239 ( 0.000 -1.049 0.000) 1.049 2.258 ( 0.000 -0.250 0.000) 0.250 2.273 ( 0.000 -3.410 0.000) 3.410 2.279 ( 0.000 -3.459 0.000) 3.459 2.380 ( 0.000 -8.075 0.000) 8.075 2.481 ( 0.000 6.889 0.000) 6.889 2.519 ( 0.000 6.715 0.000) 6.715 2.595 ( 0.000 -4.431 0.000) 4.431 2.656 ( 0.000 -7.971 0.000) 7.971 2.751 ( 0.000 1.047 0.000) 1.047 2.770 ( 0.000 -0.502 0.000) 0.502 2.806 ( 0.000 0.299 0.000) 0.299 2.809 ( 0.000 0.479 0.000) 0.479 2.880 ( 0.000 1.089 0.000) 1.089 2.896 ( 0.000 -0.899 0.000) 0.899 2.951 ( 0.000 3.044 0.000) 3.044 3.003 ( 0.000 -2.062 0.000) 2.062 3.217 ( 0.000 5.957 0.000) 5.957 3.238 ( 0.000 2.772 0.000) 2.772 3.285 ( 0.000 -2.065 0.000) 2.065 3.324 ( 0.000 -4.994 0.000) 4.994 5.398 ( 0.000 1.739 0.000) 1.739 5.419 ( 0.000 2.676 0.000) 2.676 5.442 ( 0.000 -3.180 0.000) 3.180 5.482 ( 0.000 -3.815 0.000) 3.815 5.497 ( 0.000 8.381 0.000) 8.381 5.615 ( 0.000 -4.589 0.000) 4.589 5.691 ( 0.000 1.526 0.000) 1.526 5.728 ( 0.000 -2.137 0.000) 2.137 5.781 ( 0.000 1.868 0.000) 1.868 5.805 ( 0.000 4.563 0.000) 4.563 5.814 ( 0.000 -1.559 0.000) 1.559 5.871 ( 0.000 -1.919 0.000) 1.919 5.994 ( 0.000 7.318 0.000) 7.318 6.104 ( 0.000 -3.485 0.000) 3.485 6.287 ( 0.000 4.359 0.000) 4.359 6.375 ( 0.000 -4.837 0.000) 4.837 6.524 ( 0.000 1.067 0.000) 1.067 6.544 ( 0.000 -0.613 0.000) 0.613 6.601 ( 0.000 -0.883 0.000) 0.883 6.601 ( 0.000 -1.290 0.000) 1.290 6.621 ( 0.000 1.699 0.000) 1.699 6.645 ( 0.000 -0.605 0.000) 0.605 7.004 ( 0.000 0.988 0.000) 0.988 7.018 ( 0.000 -0.307 0.000) 0.307 7.109 ( 0.000 2.934 0.000) 2.934 7.177 ( 0.000 -4.239 0.000) 4.239 7.216 ( 0.000 4.030 0.000) 4.030 7.277 ( 0.000 -2.013 0.000) 2.013 7.630 ( 0.000 4.745 0.000) 4.745 7.714 ( 0.000 -4.029 0.000) 4.029 7.786 ( 0.000 -0.993 0.000) 0.993 7.796 ( 0.000 -2.023 0.000) 2.023 7.900 ( 0.000 0.623 0.000) 0.623 7.905 ( 0.000 -0.036 0.000) 0.036 8.008 ( 0.000 5.026 0.000) 5.026 8.041 ( 0.000 0.457 0.000) 0.457 8.073 ( 0.000 -0.364 0.000) 0.364 8.134 ( 0.000 -5.470 0.000) 5.470 8.183 ( 0.000 0.122 0.000) 0.122 8.184 ( 0.000 0.053 0.000) 0.053 8.306 ( 0.000 0.677 0.000) 0.677 8.316 ( 0.000 -0.392 0.000) 0.392 8.365 ( 0.000 4.964 0.000) 4.964 8.450 ( 0.000 -3.556 0.000) 3.556 9.142 ( 0.000 3.008 0.000) 3.008 9.152 ( 0.000 2.623 0.000) 2.623 9.200 ( 0.000 -2.878 0.000) 2.878 9.203 ( 0.000 -2.543 0.000) 2.543 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 2.062 16.158 0.000) 16.289 0.808 ( 3.477 17.143 0.000) 17.492 0.974 ( -4.169 5.020 0.000) 6.525 1.011 ( -9.910 4.016 0.000) 10.693 1.040 ( 0.158 -7.465 0.000) 7.467 1.101 ( 0.920 -11.404 0.000) 11.441 1.114 ( 2.828 -3.062 0.000) 4.169 1.119 ( -5.338 -6.836 0.000) 8.673 1.197 ( 0.284 3.400 0.000) 3.412 1.256 ( 4.425 10.870 0.000) 11.737 1.284 ( -2.673 2.895 0.000) 3.940 1.362 ( -0.392 -4.888 0.000) 4.903 1.371 ( 2.580 -5.118 0.000) 5.732 1.437 ( 3.496 2.412 0.000) 4.247 1.503 ( 5.942 -4.200 0.000) 7.277 1.569 ( 2.811 -5.285 0.000) 5.986 1.625 ( 0.996 -1.592 0.000) 1.878 1.655 ( 0.125 1.093 0.000) 1.101 1.669 ( 0.747 -5.181 0.000) 5.235 1.670 ( 0.710 -0.254 0.000) 0.754 1.751 ( 1.913 3.084 0.000) 3.629 1.801 ( -1.785 5.876 0.000) 6.141 1.823 ( 0.081 -0.791 0.000) 0.795 1.876 ( -2.020 0.422 0.000) 2.063 1.927 ( 1.507 -1.157 0.000) 1.900 1.940 ( -1.256 -1.050 0.000) 1.637 1.963 ( -0.985 1.106 0.000) 1.481 1.966 ( -1.194 1.953 0.000) 2.288 1.971 ( -0.028 -1.835 0.000) 1.836 2.000 ( 0.085 -1.086 0.000) 1.089 2.009 ( -4.672 4.962 0.000) 6.815 2.051 ( -2.255 -1.110 0.000) 2.513 2.082 ( -0.200 2.354 0.000) 2.362 2.092 ( -0.910 -0.529 0.000) 1.053 2.124 ( 0.807 -3.019 0.000) 3.125 2.170 ( -1.355 -1.180 0.000) 1.797 2.176 ( -0.691 1.452 0.000) 1.608 2.195 ( -0.640 0.388 0.000) 0.749 2.223 ( 0.033 -2.756 0.000) 2.756 2.257 ( 1.961 1.664 0.000) 2.572 2.259 ( -0.657 -2.075 0.000) 2.177 2.286 ( 0.469 -2.273 0.000) 2.321 2.306 ( 2.050 -2.712 0.000) 3.400 2.346 ( -2.354 -6.402 0.000) 6.821 2.484 ( 0.365 6.423 0.000) 6.434 2.510 ( -0.859 6.250 0.000) 6.309 2.590 ( -0.271 -4.115 0.000) 4.124 2.621 ( -2.254 -5.196 0.000) 5.664 2.802 ( 3.521 -0.375 0.000) 3.541 2.807 ( 2.868 -0.243 0.000) 2.878 2.817 ( 1.030 0.407 0.000) 1.107 2.826 ( 1.410 -0.230 0.000) 1.429 2.889 ( 0.994 1.129 0.000) 1.504 2.909 ( 1.666 -1.443 0.000) 2.205 2.942 ( -1.042 2.766 0.000) 2.956 2.992 ( -1.318 -2.336 0.000) 2.682 3.222 ( 0.485 5.191 0.000) 5.214 3.237 ( -0.177 3.057 0.000) 3.062 3.291 ( 0.582 -2.487 0.000) 2.554 3.318 ( -0.648 -4.579 0.000) 4.625 5.404 ( 0.557 1.770 0.000) 1.855 5.418 ( -0.153 2.513 0.000) 2.518 5.450 ( 0.747 -3.196 0.000) 3.282 5.477 ( -0.508 -3.679 0.000) 3.713 5.525 ( 3.152 7.613 0.000) 8.239 5.632 ( 1.764 -4.181 0.000) 4.538 5.664 ( -2.866 2.289 0.000) 3.668 5.709 ( -1.823 -2.328 0.000) 2.957 5.789 ( 0.672 2.251 0.000) 2.349 5.804 ( -0.095 4.202 0.000) 4.203 5.827 ( 1.227 -1.635 0.000) 2.045 5.866 ( -0.593 -1.867 0.000) 1.959 6.033 ( 4.426 8.146 0.000) 9.271 6.138 ( 3.703 -2.699 0.000) 4.582 6.256 ( -3.617 4.837 0.000) 6.039 6.332 ( -5.019 -2.928 0.000) 5.811 6.537 ( 1.524 1.445 0.000) 2.100 6.567 ( 2.384 -0.353 0.000) 2.410 6.601 ( 0.386 -0.564 0.000) 0.684 6.607 ( -1.479 1.859 0.000) 2.375 6.623 ( 2.564 -2.207 0.000) 3.383 6.634 ( -1.128 -0.742 0.000) 1.350 6.810 ( -14.564 5.998 0.000) 15.750 6.888 ( -10.247 -2.676 0.000) 10.591 7.139 ( 2.540 5.641 0.000) 6.186 7.206 ( -1.083 4.454 0.000) 4.583 7.245 ( 2.634 -5.107 0.000) 5.746 7.276 ( -0.147 -2.427 0.000) 2.432 7.675 ( 3.882 2.250 0.000) 4.487 7.739 ( 2.055 -4.005 0.000) 4.502 7.775 ( -1.279 -0.794 0.000) 1.505 7.791 ( -0.658 -2.367 0.000) 2.456 7.922 ( 2.268 1.145 0.000) 2.541 7.940 ( 3.329 -0.798 0.000) 3.424 7.998 ( -1.174 4.239 0.000) 4.399 8.032 ( -1.085 0.106 0.000) 1.090 8.070 ( -0.142 0.448 0.000) 0.470 8.131 ( -3.850 1.709 0.000) 4.212 8.133 ( 0.013 -5.108 0.000) 5.108 8.163 ( -1.663 -1.640 0.000) 2.335 8.316 ( 1.601 3.050 0.000) 3.445 8.360 ( -0.589 4.852 0.000) 4.887 8.375 ( 3.682 -2.984 0.000) 4.739 8.444 ( -0.676 -3.621 0.000) 3.684 9.145 ( 0.243 2.975 0.000) 2.985 9.152 ( -0.049 2.693 0.000) 2.693 9.202 ( 0.138 -2.821 0.000) 2.825 9.204 ( 0.067 -2.574 0.000) 2.575 ======================= Grid point 12 (9/45) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -6.830 10.362 0.000) 12.410 0.826 ( 6.830 10.362 0.000) 12.410 0.899 ( -3.378 12.055 0.000) 12.519 0.899 ( 3.378 12.055 0.000) 12.519 1.050 ( -1.996 -10.836 0.000) 11.018 1.050 ( 1.996 -10.836 0.000) 11.018 1.123 ( -1.173 -8.796 0.000) 8.874 1.123 ( 1.173 -8.796 0.000) 8.874 1.226 ( -3.300 3.485 0.000) 4.800 1.226 ( 3.300 3.485 0.000) 4.800 1.333 ( -2.734 -5.007 0.000) 5.705 1.333 ( 2.734 -5.007 0.000) 5.705 1.443 ( -3.621 7.501 0.000) 8.330 1.443 ( 3.621 7.501 0.000) 8.330 1.586 ( -2.046 -5.383 0.000) 5.759 1.586 ( 2.046 -5.383 0.000) 5.759 1.654 ( -1.767 0.724 0.000) 1.909 1.654 ( 1.767 0.724 0.000) 1.909 1.661 ( -0.420 1.697 0.000) 1.748 1.661 ( 0.420 1.697 0.000) 1.748 1.781 ( -0.538 3.464 0.000) 3.505 1.781 ( 0.538 3.464 0.000) 3.505 1.835 ( -1.927 -1.372 0.000) 2.365 1.835 ( 1.927 -1.372 0.000) 2.365 1.933 ( -1.273 3.107 0.000) 3.358 1.933 ( 1.273 3.107 0.000) 3.358 1.957 ( -0.696 1.396 0.000) 1.560 1.957 ( 0.696 1.396 0.000) 1.560 1.971 ( -1.460 -0.017 0.000) 1.460 1.971 ( 1.460 -0.017 0.000) 1.460 2.003 ( -1.626 -3.078 0.000) 3.481 2.003 ( 1.626 -3.078 0.000) 3.481 2.083 ( -0.226 0.342 0.000) 0.410 2.083 ( 0.226 0.342 0.000) 0.410 2.146 ( -1.412 -2.791 0.000) 3.128 2.146 ( 1.412 -2.791 0.000) 3.128 2.181 ( -1.054 -0.689 0.000) 1.259 2.181 ( 1.054 -0.689 0.000) 1.259 2.231 ( -1.220 -4.425 0.000) 4.591 2.231 ( 1.220 -4.425 0.000) 4.591 2.282 ( -0.762 0.870 0.000) 1.156 2.282 ( 0.762 0.870 0.000) 1.156 2.330 ( -0.504 -3.157 0.000) 3.197 2.330 ( 0.504 -3.157 0.000) 3.197 2.494 ( -0.767 6.020 0.000) 6.068 2.494 ( 0.767 6.020 0.000) 6.068 2.594 ( -0.825 -4.005 0.000) 4.089 2.594 ( 0.825 -4.005 0.000) 4.089 2.831 ( -0.148 0.303 0.000) 0.337 2.831 ( 0.148 0.303 0.000) 0.337 2.839 ( -0.436 -0.386 0.000) 0.582 2.839 ( 0.436 -0.386 0.000) 0.582 2.915 ( -1.829 1.867 0.000) 2.613 2.915 ( 1.829 1.867 0.000) 2.613 2.955 ( -2.833 -2.560 0.000) 3.818 2.955 ( 2.833 -2.560 0.000) 3.818 3.231 ( -0.449 3.885 0.000) 3.911 3.231 ( 0.449 3.885 0.000) 3.911 3.304 ( -0.853 -3.534 0.000) 3.636 3.304 ( 0.853 -3.534 0.000) 3.636 5.413 ( -0.415 2.123 0.000) 2.163 5.413 ( 0.415 2.123 0.000) 2.163 5.465 ( -0.856 -3.396 0.000) 3.502 5.465 ( 0.856 -3.396 0.000) 3.502 5.597 ( -4.408 4.915 0.000) 6.602 5.597 ( 4.408 4.915 0.000) 6.602 5.671 ( -2.372 -3.186 0.000) 3.972 5.671 ( 2.372 -3.186 0.000) 3.972 5.800 ( -0.456 3.262 0.000) 3.294 5.800 ( 0.456 3.262 0.000) 3.294 5.850 ( -1.167 -1.769 0.000) 2.119 5.850 ( 1.167 -1.769 0.000) 2.119 6.148 ( -7.903 8.009 0.000) 11.252 6.148 ( 7.903 8.009 0.000) 11.252 6.225 ( -5.804 -0.938 0.000) 5.879 6.225 ( 5.804 -0.938 0.000) 5.879 6.573 ( -2.220 2.150 0.000) 3.091 6.573 ( 2.220 2.150 0.000) 3.091 6.611 ( -1.416 -1.376 0.000) 1.974 6.611 ( 1.416 -1.376 0.000) 1.974 6.632 ( -5.227 3.830 0.000) 6.480 6.632 ( 5.227 3.830 0.000) 6.480 6.716 ( -8.048 -4.178 0.000) 9.068 6.716 ( 8.048 -4.178 0.000) 9.068 7.179 ( -1.954 5.370 0.000) 5.714 7.179 ( 1.954 5.370 0.000) 5.714 7.270 ( -0.651 -3.586 0.000) 3.644 7.270 ( 0.651 -3.586 0.000) 3.644 7.738 ( -2.941 0.003 0.000) 2.941 7.738 ( 2.941 0.003 0.000) 2.941 7.772 ( -1.495 -3.087 0.000) 3.430 7.772 ( 1.495 -3.087 0.000) 3.430 7.966 ( -2.333 2.466 0.000) 3.395 7.966 ( 2.333 2.466 0.000) 3.395 7.999 ( -2.778 -1.051 0.000) 2.970 7.999 ( 2.778 -1.051 0.000) 2.970 8.080 ( -1.659 2.141 0.000) 2.708 8.080 ( 1.659 2.141 0.000) 2.708 8.139 ( -0.836 -3.792 0.000) 3.884 8.139 ( 0.836 -3.792 0.000) 3.884 8.343 ( -1.276 4.390 0.000) 4.572 8.343 ( 1.276 4.390 0.000) 4.572 8.423 ( -1.794 -3.703 0.000) 4.114 8.423 ( 1.794 -3.703 0.000) 4.114 9.149 ( -0.244 2.859 0.000) 2.870 9.149 ( 0.244 2.859 0.000) 2.870 9.204 ( -0.071 -2.687 0.000) 2.688 9.204 ( 0.071 -2.687 0.000) 2.688 ======================= Grid point 25 (10/45) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 0.000 0.000 14.565) 14.565 0.394 ( 0.000 0.000 20.085) 20.085 0.609 ( 0.000 0.000 29.166) 29.166 1.005 ( 0.000 0.000 13.224) 13.224 1.042 ( 0.000 0.000 4.677) 4.677 1.082 ( 0.000 0.000 2.978) 2.978 1.155 ( 0.000 0.000 -3.697) 3.697 1.317 ( 0.000 0.000 -0.891) 0.891 1.383 ( 0.000 0.000 2.953) 2.953 1.423 ( 0.000 0.000 -5.542) 5.542 1.434 ( 0.000 0.000 -2.919) 2.919 1.497 ( 0.000 0.000 0.103) 0.103 1.506 ( 0.000 0.000 -7.853) 7.853 1.535 ( 0.000 0.000 2.939) 2.939 1.545 ( 0.000 0.000 0.921) 0.921 1.545 ( 0.000 0.000 -1.328) 1.328 1.615 ( 0.000 0.000 -3.651) 3.651 1.641 ( 0.000 0.000 -0.344) 0.344 1.644 ( 0.000 0.000 -1.748) 1.748 1.658 ( 0.000 0.000 -1.792) 1.792 1.717 ( 0.000 0.000 3.981) 3.981 1.726 ( 0.000 0.000 -1.308) 1.308 1.775 ( 0.000 0.000 -3.831) 3.831 1.807 ( 0.000 0.000 1.268) 1.268 1.843 ( 0.000 0.000 -2.115) 2.115 1.892 ( 0.000 0.000 -2.935) 2.935 1.914 ( 0.000 0.000 -1.599) 1.599 1.995 ( 0.000 0.000 0.984) 0.984 2.008 ( 0.000 0.000 0.974) 0.974 2.015 ( 0.000 0.000 0.673) 0.673 2.038 ( 0.000 0.000 -1.517) 1.517 2.047 ( 0.000 0.000 -0.897) 0.897 2.068 ( 0.000 0.000 -2.223) 2.223 2.101 ( 0.000 0.000 -3.225) 3.225 2.108 ( 0.000 0.000 1.039) 1.039 2.155 ( 0.000 0.000 -0.108) 0.108 2.179 ( 0.000 0.000 0.373) 0.373 2.199 ( 0.000 0.000 0.432) 0.432 2.247 ( 0.000 0.000 1.066) 1.066 2.264 ( 0.000 0.000 0.706) 0.706 2.297 ( 0.000 0.000 -0.353) 0.353 2.335 ( 0.000 0.000 -4.517) 4.517 2.347 ( 0.000 0.000 0.681) 0.681 2.391 ( 0.000 0.000 -1.891) 1.891 2.530 ( 0.000 0.000 0.157) 0.157 2.619 ( 0.000 0.000 8.158) 8.158 2.619 ( 0.000 0.000 -2.490) 2.490 2.688 ( 0.000 0.000 -6.108) 6.108 2.695 ( 0.000 0.000 -4.617) 4.617 2.738 ( 0.000 0.000 3.718) 3.718 2.776 ( 0.000 0.000 2.459) 2.459 2.863 ( 0.000 0.000 -2.256) 2.256 2.876 ( 0.000 0.000 4.488) 4.488 2.927 ( 0.000 0.000 0.538) 0.538 3.024 ( 0.000 0.000 -1.903) 1.903 3.024 ( 0.000 0.000 -1.159) 1.159 3.060 ( 0.000 0.000 6.200) 6.200 3.126 ( 0.000 0.000 -1.746) 1.746 3.308 ( 0.000 0.000 -1.592) 1.592 3.384 ( 0.000 0.000 -3.968) 3.968 5.175 ( 0.000 0.000 3.585) 3.585 5.189 ( 0.000 0.000 3.374) 3.374 5.348 ( 0.000 0.000 -1.212) 1.212 5.400 ( 0.000 0.000 0.384) 0.384 5.529 ( 0.000 0.000 -3.782) 3.782 5.550 ( 0.000 0.000 -4.047) 4.047 5.676 ( 0.000 0.000 -1.427) 1.427 5.752 ( 0.000 0.000 -1.974) 1.974 5.757 ( 0.000 0.000 -5.460) 5.460 5.768 ( 0.000 0.000 -5.328) 5.328 5.808 ( 0.000 0.000 7.499) 7.499 5.810 ( 0.000 0.000 -4.167) 4.167 5.842 ( 0.000 0.000 -1.461) 1.461 6.165 ( 0.000 0.000 3.513) 3.513 6.255 ( 0.000 0.000 1.105) 1.105 6.289 ( 0.000 0.000 7.800) 7.800 6.551 ( 0.000 0.000 -1.147) 1.147 6.583 ( 0.000 0.000 -1.563) 1.563 6.584 ( 0.000 0.000 1.322) 1.322 6.607 ( 0.000 0.000 1.060) 1.060 6.636 ( 0.000 0.000 1.269) 1.269 6.639 ( 0.000 0.000 -0.297) 0.297 6.712 ( 0.000 0.000 4.245) 4.245 6.941 ( 0.000 0.000 -6.872) 6.872 7.002 ( 0.000 0.000 2.277) 2.277 7.276 ( 0.000 0.000 -1.661) 1.661 7.291 ( 0.000 0.000 0.111) 0.111 7.333 ( 0.000 0.000 0.762) 0.762 7.457 ( 0.000 0.000 -1.786) 1.786 7.668 ( 0.000 0.000 -2.990) 2.990 7.819 ( 0.000 0.000 -1.281) 1.281 7.845 ( 0.000 0.000 -0.765) 0.765 7.866 ( 0.000 0.000 -0.640) 0.640 7.910 ( 0.000 0.000 -0.079) 0.079 7.961 ( 0.000 0.000 -1.354) 1.354 8.041 ( 0.000 0.000 4.089) 4.089 8.049 ( 0.000 0.000 1.714) 1.714 8.097 ( 0.000 0.000 -0.150) 0.150 8.146 ( 0.000 0.000 -2.128) 2.128 8.244 ( 0.000 0.000 6.109) 6.109 8.293 ( 0.000 0.000 0.716) 0.716 8.320 ( 0.000 0.000 2.928) 2.928 8.395 ( 0.000 0.000 -8.631) 8.631 8.955 ( 0.000 0.000 -3.921) 3.921 9.107 ( 0.000 0.000 2.632) 2.632 9.120 ( 0.000 0.000 2.395) 2.395 9.242 ( 0.000 0.000 -1.741) 1.741 9.340 ( 0.000 0.000 -0.974) 0.974 ======================= Grid point 26 (11/45) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 12.062 0.000 10.264) 15.837 0.514 ( 11.695 0.000 14.748) 18.822 0.777 ( 15.902 0.000 19.084) 24.841 0.870 ( -9.578 0.000 9.405) 13.423 0.973 ( -10.679 0.000 4.912) 11.754 1.126 ( 4.823 0.000 7.655) 9.048 1.178 ( 2.287 0.000 -4.370) 4.932 1.286 ( -6.528 0.000 5.048) 8.252 1.288 ( -2.860 0.000 -4.022) 4.935 1.427 ( -7.387 0.000 0.284) 7.393 1.435 ( 1.752 0.000 -1.545) 2.336 1.457 ( -1.457 0.000 -2.666) 3.038 1.491 ( -1.005 0.000 -0.318) 1.054 1.540 ( -1.857 0.000 1.485) 2.378 1.547 ( 1.951 0.000 1.552) 2.493 1.613 ( 0.009 0.000 -3.200) 3.200 1.616 ( 6.079 0.000 -1.604) 6.287 1.631 ( -0.414 0.000 -0.839) 0.936 1.643 ( 1.612 0.000 -1.349) 2.102 1.656 ( 0.087 0.000 -0.406) 0.415 1.730 ( 0.734 0.000 1.617) 1.776 1.749 ( -0.166 0.000 -1.685) 1.694 1.769 ( -2.460 0.000 -0.678) 2.552 1.781 ( 0.205 0.000 -3.987) 3.992 1.848 ( 0.751 0.000 -0.970) 1.227 1.864 ( -0.650 0.000 -2.611) 2.691 1.920 ( -0.508 0.000 -0.596) 0.783 1.976 ( -4.664 0.000 1.320) 4.848 1.996 ( -0.711 0.000 -1.412) 1.581 2.012 ( -0.930 0.000 -0.459) 1.037 2.018 ( 1.180 0.000 -2.214) 2.509 2.032 ( -1.428 0.000 -1.366) 1.976 2.085 ( 0.310 0.000 -1.176) 1.217 2.093 ( 0.422 0.000 -1.439) 1.500 2.106 ( 1.404 0.000 0.063) 1.405 2.155 ( -2.153 0.000 0.360) 2.183 2.171 ( 0.790 0.000 -1.097) 1.352 2.227 ( -3.355 0.000 0.211) 3.362 2.239 ( 2.786 0.000 0.184) 2.793 2.300 ( -0.272 0.000 -0.659) 0.713 2.330 ( 6.650 0.000 0.001) 6.650 2.336 ( 0.169 0.000 -3.592) 3.596 2.343 ( -0.234 0.000 -1.565) 1.583 2.409 ( 2.070 0.000 0.027) 2.070 2.508 ( -2.561 0.000 0.550) 2.619 2.537 ( -4.589 0.000 3.112) 5.545 2.682 ( 0.001 0.000 -5.116) 5.116 2.692 ( -0.084 0.000 -4.688) 4.689 2.696 ( 4.108 0.000 1.832) 4.498 2.775 ( 1.783 0.000 1.701) 2.464 2.794 ( 1.157 0.000 2.317) 2.590 2.820 ( -2.822 0.000 0.641) 2.894 2.929 ( 3.639 0.000 2.594) 4.469 2.965 ( 3.936 0.000 -0.818) 4.020 3.027 ( 0.354 0.000 -2.061) 2.091 3.042 ( -1.975 0.000 5.610) 5.948 3.091 ( 3.926 0.000 -7.605) 8.559 3.119 ( -0.498 0.000 -2.684) 2.730 3.321 ( 1.367 0.000 -2.000) 2.423 3.376 ( -1.006 0.000 -3.807) 3.938 5.177 ( 0.162 0.000 3.560) 3.564 5.186 ( -0.255 0.000 3.407) 3.417 5.356 ( 0.819 0.000 -0.885) 1.206 5.392 ( -0.831 0.000 0.300) 0.883 5.534 ( 0.507 0.000 -3.764) 3.798 5.549 ( -0.146 0.000 -3.993) 3.995 5.689 ( 1.267 0.000 -1.632) 2.066 5.738 ( -1.181 0.000 -2.674) 2.924 5.760 ( 0.275 0.000 -5.221) 5.228 5.772 ( 0.034 0.000 -4.552) 4.552 5.816 ( 0.590 0.000 -3.868) 3.913 5.822 ( 1.701 0.000 8.561) 8.728 5.838 ( -0.401 0.000 -1.962) 2.002 6.022 ( -11.625 0.000 12.593) 17.138 6.225 ( 1.205 0.000 5.043) 5.185 6.305 ( -1.316 0.000 3.740) 3.965 6.546 ( 0.584 0.000 -0.249) 0.635 6.579 ( -0.025 0.000 1.851) 1.851 6.589 ( 0.202 0.000 -0.061) 0.211 6.609 ( 0.290 0.000 1.038) 1.078 6.628 ( -0.552 0.000 1.176) 1.299 6.671 ( -3.226 0.000 5.650) 6.506 6.676 ( 3.746 0.000 -0.885) 3.849 6.884 ( -5.778 0.000 -5.510) 7.984 7.019 ( 2.379 0.000 2.054) 3.143 7.160 ( -5.384 0.000 3.457) 6.399 7.297 ( 0.550 0.000 0.139) 0.567 7.324 ( -0.798 0.000 0.573) 0.983 7.683 ( 12.111 0.000 -10.770) 16.207 7.706 ( 3.590 0.000 -3.005) 4.682 7.808 ( -1.319 0.000 -1.605) 2.077 7.840 ( -0.558 0.000 -1.616) 1.709 7.871 ( 0.605 0.000 -0.802) 1.005 7.915 ( -0.150 0.000 -0.027) 0.153 7.980 ( 2.201 0.000 -2.125) 3.060 8.040 ( -0.884 0.000 1.364) 1.625 8.046 ( 0.641 0.000 3.390) 3.450 8.086 ( -1.123 0.000 0.289) 1.160 8.136 ( -0.270 0.000 -2.205) 2.221 8.220 ( -2.519 0.000 -0.321) 2.540 8.298 ( 0.539 0.000 1.136) 1.257 8.317 ( -0.341 0.000 2.677) 2.699 8.440 ( 4.762 0.000 -2.153) 5.226 8.775 ( -14.812 0.000 7.594) 16.645 9.112 ( 0.303 0.000 2.608) 2.625 9.120 ( -0.086 0.000 2.492) 2.493 9.242 ( 0.051 0.000 -1.695) 1.696 9.271 ( -3.023 0.000 0.458) 3.058 ======================= Grid point 27 (12/45) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -12.799 0.000 8.732) 15.494 0.656 ( 12.799 0.000 8.732) 15.494 0.749 ( -13.777 0.000 8.766) 16.330 0.749 ( 13.777 0.000 8.766) 16.330 1.100 ( -15.283 0.000 3.753) 15.737 1.100 ( 15.283 0.000 3.753) 15.737 1.230 ( -3.397 0.000 -5.388) 6.370 1.230 ( 3.397 0.000 -5.388) 6.370 1.240 ( -6.708 0.000 10.797) 12.710 1.240 ( 6.708 0.000 10.797) 12.710 1.469 ( -1.269 0.000 -0.669) 1.434 1.469 ( 1.269 0.000 -0.669) 1.434 1.485 ( -3.525 0.000 1.731) 3.927 1.485 ( 3.525 0.000 1.731) 3.927 1.589 ( -2.248 0.000 -1.567) 2.740 1.589 ( 2.248 0.000 -1.567) 2.740 1.651 ( -1.389 0.000 0.586) 1.508 1.651 ( 1.389 0.000 0.586) 1.508 1.679 ( -0.806 0.000 -2.176) 2.320 1.679 ( 0.806 0.000 -2.176) 2.320 1.738 ( -0.559 0.000 -1.999) 2.076 1.738 ( 0.559 0.000 -1.999) 2.076 1.756 ( -2.887 0.000 -2.684) 3.942 1.756 ( 2.887 0.000 -2.684) 3.942 1.886 ( -3.964 0.000 0.343) 3.979 1.886 ( 3.964 0.000 0.343) 3.979 1.891 ( -2.592 0.000 -1.176) 2.847 1.891 ( 2.592 0.000 -1.176) 2.847 1.998 ( -0.594 0.000 -0.350) 0.689 1.998 ( 0.594 0.000 -0.350) 0.689 2.020 ( -0.375 0.000 -2.887) 2.911 2.020 ( 0.375 0.000 -2.887) 2.911 2.113 ( -1.559 0.000 -1.090) 1.902 2.113 ( 1.559 0.000 -1.090) 1.902 2.116 ( -1.964 0.000 0.021) 1.964 2.116 ( 1.964 0.000 0.021) 1.964 2.179 ( -1.061 0.000 -0.478) 1.164 2.179 ( 1.061 0.000 -0.478) 1.164 2.280 ( -1.831 0.000 -0.273) 1.852 2.280 ( 1.831 0.000 -0.273) 1.852 2.340 ( -0.194 0.000 -3.169) 3.175 2.340 ( 0.194 0.000 -3.169) 3.175 2.438 ( -5.205 0.000 0.719) 5.254 2.438 ( 5.205 0.000 0.719) 5.254 2.462 ( -3.737 0.000 2.213) 4.343 2.462 ( 3.737 0.000 2.213) 4.343 2.687 ( -0.415 0.000 -4.690) 4.709 2.687 ( 0.415 0.000 -4.690) 4.709 2.764 ( -3.518 0.000 1.127) 3.694 2.764 ( 3.518 0.000 1.127) 3.694 2.797 ( -0.682 0.000 1.877) 1.998 2.797 ( 0.682 0.000 1.877) 1.998 2.993 ( -3.411 0.000 4.143) 5.366 2.993 ( 3.411 0.000 4.143) 5.366 3.024 ( -1.542 0.000 -2.537) 2.969 3.024 ( 1.542 0.000 -2.537) 2.969 3.115 ( -0.717 0.000 -5.505) 5.552 3.115 ( 0.717 0.000 -5.505) 5.552 3.350 ( -1.720 0.000 -2.987) 3.446 3.350 ( 1.720 0.000 -2.987) 3.446 5.181 ( -0.297 0.000 3.488) 3.501 5.181 ( 0.297 0.000 3.488) 3.501 5.374 ( -1.128 0.000 -0.214) 1.148 5.374 ( 1.128 0.000 -0.214) 1.148 5.543 ( -0.482 0.000 -3.819) 3.849 5.543 ( 0.482 0.000 -3.819) 3.849 5.714 ( -1.449 0.000 -2.245) 2.672 5.714 ( 1.449 0.000 -2.245) 2.672 5.767 ( -0.455 0.000 -4.732) 4.754 5.767 ( 0.455 0.000 -4.732) 4.754 5.828 ( -0.676 0.000 -3.024) 3.098 5.828 ( 0.676 0.000 -3.024) 3.098 5.877 ( -4.996 0.000 11.717) 12.738 5.877 ( 4.996 0.000 11.717) 12.738 6.263 ( -2.755 0.000 4.241) 5.057 6.263 ( 2.755 0.000 4.241) 5.057 6.566 ( -1.156 0.000 -0.133) 1.163 6.566 ( 1.156 0.000 -0.133) 1.163 6.616 ( -2.673 0.000 4.071) 4.871 6.616 ( 2.673 0.000 4.071) 4.871 6.617 ( -0.589 0.000 1.128) 1.273 6.617 ( 0.589 0.000 1.128) 1.273 6.768 ( -6.411 0.000 -2.928) 7.048 6.768 ( 6.411 0.000 -2.928) 7.048 7.080 ( -4.122 0.000 2.419) 4.779 7.080 ( 4.122 0.000 2.419) 4.779 7.309 ( -0.840 0.000 0.282) 0.886 7.309 ( 0.840 0.000 0.282) 0.886 7.769 ( -3.059 0.000 -2.439) 3.912 7.769 ( 3.059 0.000 -2.439) 3.912 7.811 ( -3.372 0.000 -4.761) 5.834 7.811 ( 3.372 0.000 -4.761) 5.834 7.894 ( -1.858 0.000 -0.944) 2.084 7.894 ( 1.858 0.000 -0.944) 2.084 8.018 ( -1.670 0.000 -0.064) 1.671 8.018 ( 1.670 0.000 -0.064) 1.671 8.063 ( -1.242 0.000 1.713) 2.116 8.063 ( 1.242 0.000 1.713) 2.116 8.164 ( -3.211 0.000 -4.414) 5.458 8.164 ( 3.211 0.000 -4.414) 5.458 8.309 ( -0.607 0.000 1.988) 2.078 8.309 ( 0.607 0.000 1.988) 2.078 8.560 ( -9.105 0.000 5.851) 10.823 8.560 ( 9.105 0.000 5.851) 10.823 9.117 ( -0.217 0.000 2.666) 2.675 9.117 ( 0.217 0.000 2.666) 2.675 9.246 ( -0.494 0.000 -1.404) 1.488 9.246 ( 0.494 0.000 -1.404) 1.488 ======================= Grid point 30 (13/45) ======================= q-point: ( 0.00 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 0.000 10.699 12.651) 16.568 0.476 ( 0.000 15.347 9.100) 17.843 0.876 ( 0.000 20.661 18.174) 27.516 1.041 ( 0.000 3.998 12.261) 12.897 1.045 ( 0.000 0.378 3.814) 3.832 1.114 ( 0.000 2.996 3.558) 4.651 1.146 ( 0.000 -2.565 -5.485) 6.055 1.263 ( 0.000 -4.212 0.391) 4.230 1.315 ( 0.000 -3.085 6.909) 7.567 1.338 ( 0.000 -6.025 -2.753) 6.625 1.386 ( 0.000 -8.792 1.636) 8.943 1.388 ( 0.000 -4.267 -2.315) 4.855 1.451 ( 0.000 -4.685 2.828) 5.473 1.493 ( 0.000 0.151 -2.232) 2.237 1.541 ( 0.000 -2.932 -2.683) 3.974 1.607 ( 0.000 0.091 -3.007) 3.009 1.608 ( 0.000 -4.060 -1.507) 4.331 1.611 ( 0.000 3.437 -1.698) 3.834 1.629 ( 0.000 -5.701 -1.061) 5.798 1.664 ( 0.000 0.284 -0.424) 0.510 1.720 ( 0.000 6.897 -0.664) 6.928 1.765 ( 0.000 -0.324 -0.431) 0.539 1.815 ( 0.000 6.123 2.179) 6.499 1.835 ( 0.000 0.749 -1.183) 1.401 1.879 ( 0.000 2.703 -0.689) 2.789 1.929 ( 0.000 2.188 -1.809) 2.839 1.930 ( 0.000 1.438 -2.190) 2.620 1.960 ( 0.000 -1.467 0.077) 1.469 2.015 ( 0.000 -1.828 -0.494) 1.893 2.031 ( 0.000 1.152 0.605) 1.301 2.049 ( 0.000 -1.399 -1.637) 2.153 2.055 ( 0.000 4.045 -1.281) 4.243 2.067 ( 0.000 1.883 0.179) 1.892 2.088 ( 0.000 -3.379 -1.160) 3.573 2.131 ( 0.000 0.635 -0.039) 0.636 2.146 ( 0.000 -0.351 -1.010) 1.069 2.182 ( 0.000 2.656 0.651) 2.735 2.211 ( 0.000 -2.087 -0.001) 2.087 2.245 ( 0.000 -1.911 -0.059) 1.912 2.251 ( 0.000 1.746 0.368) 1.784 2.288 ( 0.000 -1.274 0.002) 1.274 2.308 ( 0.000 -2.467 -2.599) 3.584 2.361 ( 0.000 -2.875 -0.866) 3.002 2.372 ( 0.000 2.625 -0.595) 2.691 2.471 ( 0.000 -8.211 6.003) 10.171 2.498 ( 0.000 -3.432 -0.017) 3.432 2.598 ( 0.000 -2.056 -4.009) 4.505 2.650 ( 0.000 -3.711 -7.195) 8.095 2.729 ( 0.000 2.505 -3.197) 4.061 2.760 ( 0.000 -0.906 1.763) 1.982 2.818 ( 0.000 3.612 3.398) 4.960 2.883 ( 0.000 1.670 -0.323) 1.701 2.896 ( 0.000 1.421 3.907) 4.157 2.939 ( 0.000 0.689 1.416) 1.574 2.953 ( 0.000 -5.056 3.546) 6.175 3.023 ( 0.000 -0.289 -0.346) 0.451 3.088 ( 0.000 3.432 -1.569) 3.774 3.172 ( 0.000 3.036 -0.677) 3.110 3.299 ( 0.000 -0.955 -1.632) 1.890 3.358 ( 0.000 -2.780 -4.017) 4.885 5.283 ( 0.000 9.441 0.563) 9.458 5.358 ( 0.000 1.025 -1.622) 1.919 5.382 ( 0.000 4.110 -0.919) 4.212 5.470 ( 0.000 10.937 -8.405) 13.793 5.494 ( 0.000 -3.261 -2.361) 4.026 5.518 ( 0.000 -2.586 -3.506) 4.356 5.665 ( 0.000 -1.860 -1.543) 2.417 5.736 ( 0.000 -1.102 -3.564) 3.731 5.738 ( 0.000 -0.744 -2.225) 2.346 5.746 ( 0.000 -0.782 -2.237) 2.370 5.797 ( 0.000 -1.514 -3.722) 4.018 5.833 ( 0.000 -0.817 -3.057) 3.164 5.895 ( 0.000 6.912 4.445) 8.218 6.167 ( 0.000 -0.005 3.438) 3.438 6.306 ( 0.000 1.704 6.658) 6.873 6.399 ( 0.000 7.927 -4.692) 9.212 6.519 ( 0.000 -2.944 0.588) 3.002 6.537 ( 0.000 -1.397 -1.648) 2.160 6.587 ( 0.000 0.955 -0.093) 0.959 6.593 ( 0.000 -2.729 0.150) 2.733 6.643 ( 0.000 -0.279 1.210) 1.242 6.645 ( 0.000 1.040 -0.892) 1.370 6.817 ( 0.000 7.928 -1.879) 8.147 6.949 ( 0.000 0.697 -6.277) 6.315 7.020 ( 0.000 1.909 2.210) 2.921 7.245 ( 0.000 -1.834 0.570) 1.920 7.266 ( 0.000 -5.126 0.379) 5.140 7.291 ( 0.000 -0.245 -0.105) 0.266 7.521 ( 0.000 4.798 -1.521) 5.033 7.705 ( 0.000 2.021 -5.277) 5.651 7.802 ( 0.000 -1.531 -0.728) 1.695 7.839 ( 0.000 -0.339 0.098) 0.353 7.845 ( 0.000 -2.029 -0.173) 2.037 7.898 ( 0.000 -1.054 -1.095) 1.520 7.980 ( 0.000 2.469 -1.107) 2.706 8.053 ( 0.000 0.420 1.690) 1.741 8.069 ( 0.000 2.095 0.892) 2.277 8.097 ( 0.000 0.128 -0.369) 0.390 8.133 ( 0.000 -1.183 -1.920) 2.256 8.260 ( 0.000 1.506 5.736) 5.931 8.266 ( 0.000 -3.623 -0.230) 3.631 8.305 ( 0.000 0.642 0.756) 0.991 8.441 ( 0.000 3.151 -2.898) 4.281 8.770 ( 0.000 -13.131 10.350) 16.720 9.119 ( 0.000 1.261 2.214) 2.548 9.130 ( 0.000 1.039 1.872) 2.141 9.229 ( 0.000 -1.329 -1.349) 1.894 9.259 ( 0.000 -3.900 1.137) 4.062 ======================= Grid point 31 (14/45) ======================= q-point: ( 0.25 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 9.093 9.790 8.581) 15.880 0.563 ( 8.644 9.395 9.825) 16.110 0.905 ( -8.132 4.805 7.245) 11.904 0.989 ( 1.763 10.236 8.320) 13.308 0.995 ( -2.692 7.667 8.771) 11.957 1.126 ( 2.858 -0.906 3.712) 4.771 1.167 ( 2.871 -0.337 -0.139) 2.894 1.221 ( -3.227 -5.273 -2.781) 6.778 1.286 ( -2.781 -0.231 5.717) 6.362 1.326 ( -0.429 -7.745 1.646) 7.930 1.383 ( -1.270 -6.235 1.559) 6.551 1.418 ( -1.866 -2.009 0.268) 2.755 1.454 ( 2.753 -5.254 -0.175) 5.934 1.505 ( -0.059 -3.167 -1.424) 3.473 1.559 ( 1.321 0.102 -1.637) 2.106 1.598 ( -0.723 2.676 -1.421) 3.115 1.623 ( 1.129 -1.552 -2.085) 2.834 1.626 ( 1.908 0.786 -3.018) 3.656 1.653 ( 1.655 -5.309 -0.282) 5.568 1.674 ( 1.377 2.230 0.523) 2.673 1.717 ( 0.516 3.255 -0.130) 3.298 1.746 ( -1.885 0.831 0.053) 2.061 1.804 ( -1.292 4.999 0.880) 5.238 1.821 ( -2.265 -0.079 0.274) 2.283 1.854 ( -0.246 3.840 -2.940) 4.842 1.914 ( -1.568 2.400 -1.338) 3.164 1.942 ( 0.066 -0.119 -0.654) 0.668 1.959 ( -0.182 -0.546 0.240) 0.624 1.983 ( -2.451 0.318 0.642) 2.554 2.017 ( -0.148 -1.237 -0.005) 1.246 2.030 ( -1.469 -0.945 -0.960) 1.993 2.048 ( -0.257 3.239 -2.914) 4.364 2.072 ( -1.377 -1.360 -1.274) 2.317 2.095 ( 1.102 0.241 -0.938) 1.467 2.114 ( -1.718 -0.205 -1.353) 2.196 2.129 ( 0.140 0.572 0.411) 0.718 2.197 ( 0.451 1.889 0.531) 2.013 2.231 ( -0.859 -0.509 0.393) 1.073 2.252 ( 2.762 -0.472 -0.336) 2.823 2.281 ( 1.790 -2.847 -1.978) 3.902 2.301 ( 0.998 -1.546 -0.891) 2.045 2.322 ( 1.796 -1.184 -1.046) 2.392 2.346 ( -0.293 0.255 -0.666) 0.771 2.390 ( 1.442 -0.805 -0.044) 1.652 2.457 ( -1.459 -6.300 4.085) 7.649 2.475 ( -2.494 -3.774 1.164) 4.671 2.603 ( 0.599 -3.265 -3.305) 4.684 2.640 ( -0.962 -4.078 -5.728) 7.097 2.751 ( 1.862 2.107 -2.683) 3.887 2.772 ( 1.019 0.237 0.112) 1.052 2.833 ( 0.637 2.266 1.593) 2.842 2.869 ( -1.206 2.744 1.608) 3.401 2.920 ( 1.795 0.052 2.138) 2.793 2.956 ( 0.268 -3.346 3.870) 5.122 2.964 ( 3.014 -1.321 0.556) 3.338 3.033 ( 0.334 -2.266 -0.836) 2.438 3.105 ( 1.796 3.344 -2.638) 4.622 3.162 ( -1.062 3.156 -1.131) 3.517 3.308 ( 0.951 -1.341 -2.021) 2.605 3.350 ( -0.872 -2.630 -3.727) 4.644 5.299 ( 1.793 10.361 -0.310) 10.520 5.364 ( 0.423 1.692 -2.422) 2.985 5.376 ( -0.547 4.918 -0.615) 4.986 5.439 ( -2.909 9.085 -5.567) 11.045 5.501 ( 0.538 -2.803 -2.570) 3.841 5.517 ( -0.186 -2.708 -3.268) 4.248 5.678 ( 1.429 -1.754 -1.536) 2.734 5.735 ( -0.860 -1.022 -2.157) 2.537 5.736 ( -0.186 -0.503 -3.706) 3.744 5.738 ( -0.191 -1.164 -1.890) 2.228 5.803 ( 0.657 -1.321 -3.860) 4.132 5.828 ( -0.506 -0.873 -3.427) 3.573 5.922 ( 3.000 7.914 5.355) 10.015 6.143 ( -5.278 6.209 4.159) 9.149 6.257 ( -2.950 3.714 5.840) 7.523 6.334 ( -4.230 3.192 1.098) 5.412 6.528 ( 1.285 -1.560 0.255) 2.037 6.546 ( 0.888 -1.699 -1.256) 2.292 6.581 ( -0.673 0.089 0.214) 0.712 6.588 ( -0.589 -2.054 -0.176) 2.144 6.640 ( 0.107 0.925 0.511) 1.062 6.672 ( 3.279 -0.379 0.807) 3.398 6.736 ( -5.439 4.557 4.660) 8.489 6.880 ( -6.299 -0.397 -4.219) 7.591 7.048 ( 2.751 2.978 1.350) 4.273 7.170 ( -3.591 1.190 2.346) 4.452 7.294 ( 0.388 -0.422 -0.113) 0.584 7.307 ( 0.383 -2.314 -0.260) 2.360 7.633 ( 7.988 -1.139 -4.127) 9.063 7.766 ( 5.906 2.034 -6.718) 9.173 7.791 ( -1.420 -1.434 -1.085) 2.291 7.836 ( -0.249 -0.516 -0.072) 0.578 7.843 ( -0.191 -2.203 -0.378) 2.243 7.909 ( 0.252 -0.198 -1.388) 1.424 7.979 ( 0.340 0.510 -2.094) 2.182 8.039 ( -1.488 0.224 1.152) 1.896 8.069 ( -0.028 1.447 1.446) 2.046 8.084 ( -0.913 -0.186 0.651) 1.136 8.131 ( -0.051 -0.616 -2.220) 2.304 8.193 ( -3.440 -2.544 -1.752) 4.623 8.315 ( 1.695 1.604 2.199) 3.207 8.334 ( 2.151 1.673 4.998) 5.693 8.455 ( 2.225 1.210 -1.668) 3.032 8.676 ( -8.445 -7.688 10.478) 15.499 9.123 ( 0.288 1.146 2.210) 2.506 9.129 ( -0.060 1.046 1.948) 2.212 9.229 ( 0.051 -1.321 -1.340) 1.882 9.244 ( -1.029 -2.146 -0.138) 2.384 ======================= Grid point 32 (15/45) ======================= q-point: (-0.50 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -8.765 7.032 5.159) 12.365 0.730 ( 8.765 7.032 5.159) 12.365 0.773 ( -11.499 3.562 8.892) 14.966 0.773 ( 11.499 3.562 8.892) 14.966 1.161 ( -1.615 -1.378 -0.737) 2.247 1.161 ( 1.615 -1.378 -0.737) 2.247 1.186 ( -4.088 1.225 -0.926) 4.367 1.186 ( 4.088 1.225 -0.926) 4.367 1.284 ( -6.436 2.895 8.106) 10.748 1.284 ( 6.436 2.895 8.106) 10.748 1.359 ( -1.177 -5.394 4.619) 7.198 1.359 ( 1.177 -5.394 4.619) 7.198 1.491 ( -1.395 -5.208 -1.365) 5.562 1.491 ( 1.395 -5.208 -1.365) 5.562 1.579 ( -1.253 3.186 -1.452) 3.719 1.579 ( 1.253 3.186 -1.452) 3.719 1.649 ( -1.184 -2.485 -1.668) 3.219 1.649 ( 1.184 -2.485 -1.668) 3.219 1.676 ( -2.723 2.865 -1.430) 4.203 1.676 ( 2.723 2.865 -1.430) 4.203 1.732 ( -0.336 -2.389 0.850) 2.557 1.732 ( 0.336 -2.389 0.850) 2.557 1.790 ( -0.784 3.351 -0.569) 3.488 1.790 ( 0.784 3.351 -0.569) 3.488 1.872 ( -2.437 2.385 -0.752) 3.492 1.872 ( 2.437 2.385 -0.752) 3.492 1.945 ( -0.800 0.133 -0.263) 0.853 1.945 ( 0.800 0.133 -0.263) 0.853 1.986 ( -1.850 -0.147 -0.250) 1.873 1.986 ( 1.850 -0.147 -0.250) 1.873 2.038 ( -1.197 -0.519 -1.233) 1.795 2.038 ( 1.197 -0.519 -1.233) 1.795 2.072 ( -1.671 0.396 -2.489) 3.024 2.072 ( 1.671 0.396 -2.489) 3.024 2.125 ( -0.970 -0.181 -0.517) 1.114 2.125 ( 0.970 -0.181 -0.517) 1.114 2.208 ( -1.191 1.880 0.903) 2.402 2.208 ( 1.191 1.880 0.903) 2.402 2.290 ( -0.814 -1.467 -2.070) 2.664 2.290 ( 0.814 -1.467 -2.070) 2.664 2.316 ( -0.955 -0.666 -1.688) 2.051 2.316 ( 0.955 -0.666 -1.688) 2.051 2.399 ( -3.320 -3.100 0.783) 4.609 2.399 ( 3.320 -3.100 0.783) 4.609 2.432 ( -1.254 -3.380 2.507) 4.391 2.432 ( 1.254 -3.380 2.507) 4.391 2.620 ( -1.182 -4.506 -3.488) 5.819 2.620 ( 1.182 -4.506 -3.488) 5.819 2.777 ( -0.785 1.721 -1.882) 2.668 2.777 ( 0.785 1.721 -1.882) 2.668 2.846 ( -1.135 2.197 1.371) 2.827 2.846 ( 1.135 2.197 1.371) 2.827 2.949 ( -1.181 -1.823 2.811) 3.553 2.949 ( 1.181 -1.823 2.811) 3.553 3.018 ( -2.215 -2.437 -0.703) 3.367 3.018 ( 2.215 -2.437 -0.703) 3.367 3.137 ( -1.645 3.036 -2.389) 4.199 3.137 ( 1.645 3.036 -2.389) 4.199 3.329 ( -1.300 -2.098 -2.923) 3.826 3.329 ( 1.300 -2.098 -2.923) 3.826 5.341 ( -2.499 10.492 -2.881) 11.164 5.341 ( 2.499 10.492 -2.881) 11.164 5.391 ( -1.963 3.072 -0.803) 3.733 5.391 ( 1.963 3.072 -0.803) 3.733 5.511 ( -0.468 -2.876 -2.788) 4.033 5.511 ( 0.468 -2.876 -2.788) 4.033 5.708 ( -1.762 -1.391 -1.515) 2.708 5.708 ( 1.762 -1.391 -1.515) 2.708 5.736 ( -0.058 -0.809 -3.057) 3.163 5.736 ( 0.058 -0.809 -3.057) 3.163 5.816 ( -0.735 -1.064 -3.839) 4.051 5.816 ( 0.735 -1.064 -3.839) 4.051 6.007 ( -6.860 10.603 6.948) 14.414 6.007 ( 6.860 10.603 6.948) 14.414 6.272 ( -2.897 0.745 3.949) 4.954 6.272 ( 2.897 0.745 3.949) 4.954 6.553 ( -0.909 -1.609 -0.361) 1.883 6.553 ( 0.909 -1.609 -0.361) 1.883 6.574 ( -0.619 -0.967 -0.375) 1.208 6.574 ( 0.619 -0.967 -0.375) 1.208 6.663 ( -2.612 1.917 3.710) 4.925 6.663 ( 2.612 1.917 3.710) 4.925 6.761 ( -6.308 -0.826 -1.283) 6.490 6.761 ( 6.308 -0.826 -1.283) 6.490 7.107 ( -3.597 2.813 1.719) 4.879 7.107 ( 3.597 2.813 1.719) 4.879 7.303 ( -0.508 -0.961 -0.108) 1.093 7.303 ( 0.508 -0.961 -0.108) 1.093 7.742 ( -4.335 -1.726 -2.311) 5.207 7.742 ( 4.335 -1.726 -2.311) 5.207 7.834 ( -0.174 -0.117 -1.072) 1.093 7.834 ( 0.174 -0.117 -1.072) 1.093 7.872 ( -4.183 -0.201 -3.868) 5.701 7.872 ( 4.183 -0.201 -3.868) 5.701 8.005 ( -2.120 -1.077 -0.718) 2.484 8.005 ( 2.120 -1.077 -0.718) 2.484 8.072 ( -0.472 0.591 1.696) 1.857 8.072 ( 0.472 0.591 1.696) 1.857 8.145 ( -1.844 -1.749 -3.490) 4.317 8.145 ( 1.844 -1.749 -3.490) 4.317 8.341 ( -1.017 3.009 3.374) 4.634 8.341 ( 1.017 3.009 3.374) 4.634 8.536 ( -6.606 -2.345 5.264) 8.767 8.536 ( 6.606 -2.345 5.264) 8.767 9.127 ( -0.204 1.102 2.132) 2.409 9.127 ( 0.204 1.102 2.132) 2.409 9.232 ( -0.328 -1.382 -1.227) 1.877 9.232 ( 0.328 -1.382 -1.227) 1.877 ======================= Grid point 35 (16/45) ======================= q-point: ( 0.00 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 0.000 15.005 0.572) 15.016 0.790 ( 0.000 16.682 5.103) 17.445 0.998 ( 0.000 -10.809 -4.853) 11.849 1.069 ( 0.000 -7.065 1.119) 7.153 1.074 ( 0.000 1.080 1.424) 1.787 1.120 ( 0.000 -4.136 4.711) 6.269 1.150 ( 0.000 2.802 4.865) 5.614 1.220 ( 0.000 -4.544 2.419) 5.148 1.258 ( 0.000 2.563 4.283) 4.991 1.303 ( 0.000 5.981 2.910) 6.651 1.344 ( 0.000 -4.183 -0.832) 4.265 1.374 ( 0.000 15.053 13.126) 19.972 1.404 ( 0.000 0.366 3.756) 3.774 1.414 ( 0.000 -5.058 4.099) 6.510 1.447 ( 0.000 -5.945 0.879) 6.010 1.547 ( 0.000 -1.062 -0.819) 1.341 1.595 ( 0.000 -0.602 -2.283) 2.361 1.613 ( 0.000 0.925 -3.822) 3.933 1.630 ( 0.000 -0.500 -2.702) 2.748 1.724 ( 0.000 -9.875 6.418) 11.778 1.728 ( 0.000 5.188 -1.015) 5.286 1.796 ( 0.000 0.202 -1.133) 1.151 1.828 ( 0.000 2.887 -0.361) 2.910 1.895 ( 0.000 0.524 -0.301) 0.604 1.918 ( 0.000 2.091 0.220) 2.103 1.955 ( 0.000 0.845 -1.615) 1.822 1.963 ( 0.000 1.020 -1.729) 2.007 1.964 ( 0.000 -4.756 0.434) 4.776 1.968 ( 0.000 0.081 -0.539) 0.545 1.989 ( 0.000 -1.260 0.266) 1.288 2.056 ( 0.000 -0.566 -0.748) 0.939 2.057 ( 0.000 -0.063 -1.103) 1.105 2.092 ( 0.000 3.730 -1.073) 3.882 2.098 ( 0.000 -0.204 0.944) 0.965 2.104 ( 0.000 -2.010 -1.773) 2.680 2.161 ( 0.000 -0.392 -0.956) 1.033 2.192 ( 0.000 1.133 -2.216) 2.489 2.197 ( 0.000 -2.363 -1.442) 2.768 2.235 ( 0.000 1.755 -0.002) 1.755 2.251 ( 0.000 2.399 3.299) 4.079 2.261 ( 0.000 -1.790 -0.264) 1.809 2.271 ( 0.000 0.913 0.854) 1.251 2.302 ( 0.000 -2.868 1.480) 3.228 2.391 ( 0.000 -7.694 -0.180) 7.696 2.442 ( 0.000 5.169 -2.838) 5.897 2.460 ( 0.000 4.211 -3.106) 5.232 2.539 ( 0.000 -4.189 -4.880) 6.432 2.555 ( 0.000 -5.618 -5.809) 8.081 2.757 ( 0.000 0.436 0.649) 0.782 2.761 ( 0.000 0.534 -0.959) 1.097 2.854 ( 0.000 0.746 2.551) 2.658 2.876 ( 0.000 -2.388 3.245) 4.029 2.917 ( 0.000 0.746 2.584) 2.690 2.920 ( 0.000 0.947 0.245) 0.978 2.958 ( 0.000 2.123 3.021) 3.693 3.004 ( 0.000 -1.883 0.930) 2.100 3.179 ( 0.000 5.568 -3.673) 6.670 3.225 ( 0.000 2.627 -1.218) 2.895 3.271 ( 0.000 -2.029 -1.579) 2.571 3.283 ( 0.000 -4.939 -4.034) 6.377 5.383 ( 0.000 1.863 -1.719) 2.535 5.421 ( 0.000 2.130 -0.931) 2.325 5.430 ( 0.000 -3.072 -1.521) 3.428 5.466 ( 0.000 -2.665 -1.930) 3.290 5.467 ( 0.000 8.212 -1.421) 8.334 5.596 ( 0.000 -5.286 -1.790) 5.581 5.641 ( 0.000 6.157 -5.588) 8.315 5.717 ( 0.000 -2.389 -2.629) 3.552 5.734 ( 0.000 0.786 -3.259) 3.353 5.752 ( 0.000 2.164 -4.170) 4.699 5.761 ( 0.000 -1.899 -2.921) 3.484 5.803 ( 0.000 -2.450 -5.531) 6.049 6.042 ( 0.000 7.532 4.217) 8.632 6.145 ( 0.000 -2.963 3.531) 4.609 6.350 ( 0.000 2.931 4.439) 5.319 6.413 ( 0.000 -3.321 2.303) 4.041 6.519 ( 0.000 -0.048 -2.037) 2.038 6.529 ( 0.000 0.196 0.713) 0.739 6.564 ( 0.000 1.486 -3.129) 3.463 6.606 ( 0.000 -0.645 -0.847) 1.064 6.627 ( 0.000 0.006 1.441) 1.441 6.645 ( 0.000 -0.804 -0.621) 1.016 6.932 ( 0.000 3.364 -5.050) 6.068 6.958 ( 0.000 -0.015 -5.199) 5.199 7.077 ( 0.000 4.106 1.099) 4.250 7.167 ( 0.000 -5.071 0.315) 5.081 7.240 ( 0.000 1.330 0.555) 1.441 7.274 ( 0.000 -1.610 -0.259) 1.631 7.611 ( 0.000 4.486 -1.769) 4.822 7.688 ( 0.000 -3.311 -2.611) 4.217 7.799 ( 0.000 0.279 -0.467) 0.544 7.808 ( 0.000 -1.283 0.867) 1.549 7.837 ( 0.000 1.068 -1.987) 2.256 7.871 ( 0.000 -1.792 -3.048) 3.536 8.044 ( 0.000 3.197 0.999) 3.349 8.062 ( 0.000 0.415 1.552) 1.606 8.084 ( 0.000 0.122 1.255) 1.260 8.107 ( 0.000 -1.550 0.004) 1.550 8.125 ( 0.000 2.658 -4.608) 5.320 8.191 ( 0.000 -4.053 -3.290) 5.220 8.292 ( 0.000 1.622 4.191) 4.494 8.312 ( 0.000 -0.299 2.120) 2.141 8.500 ( 0.000 3.308 3.888) 5.105 8.586 ( 0.000 -6.393 10.242) 12.074 9.152 ( 0.000 2.155 1.173) 2.454 9.159 ( 0.000 1.960 0.586) 2.046 9.195 ( 0.000 -2.140 -0.192) 2.148 9.202 ( 0.000 -2.544 -0.132) 2.548 ======================= Grid point 36 (17/45) ======================= q-point: ( 0.25 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 3.737 12.945 2.911) 13.785 0.825 ( 3.762 14.481 2.949) 15.250 0.990 ( -2.553 -1.889 1.168) 3.384 1.016 ( -3.674 -3.128 -0.982) 4.924 1.045 ( -4.839 -0.194 0.124) 4.844 1.112 ( -2.028 -6.521 3.454) 7.653 1.121 ( -2.920 -7.020 3.196) 8.248 1.159 ( -0.303 -0.866 3.803) 3.912 1.228 ( -1.126 0.641 2.300) 2.640 1.309 ( 0.457 -0.819 2.650) 2.811 1.344 ( -2.885 -1.945 2.513) 4.292 1.383 ( -0.610 -1.434 3.963) 4.258 1.436 ( 4.236 10.286 8.987) 14.301 1.448 ( 4.411 3.106 1.457) 5.588 1.528 ( 6.264 -4.724 1.996) 8.096 1.576 ( 2.553 -0.936 -0.435) 2.753 1.612 ( 1.398 0.578 -1.933) 2.455 1.633 ( 1.664 0.676 -1.571) 2.386 1.644 ( 1.420 -0.282 -2.781) 3.135 1.713 ( -1.612 -1.507 2.727) 3.508 1.743 ( 1.450 -0.987 0.254) 1.772 1.788 ( -0.841 1.672 -1.495) 2.395 1.813 ( -1.282 1.777 -0.469) 2.241 1.873 ( -2.372 0.129 -0.431) 2.414 1.924 ( 0.167 1.195 -0.232) 1.229 1.935 ( -1.207 1.717 -0.922) 2.293 1.941 ( -0.797 0.346 -0.725) 1.132 1.970 ( -0.468 0.446 0.434) 0.779 1.979 ( 0.118 -1.514 -1.103) 1.877 1.981 ( -0.264 -1.172 -0.754) 1.418 2.025 ( -1.782 1.316 2.121) 3.067 2.050 ( -1.523 -0.417 -0.046) 1.579 2.086 ( -0.497 0.771 -1.881) 2.093 2.102 ( 0.089 0.567 -0.225) 0.617 2.121 ( 1.517 -2.307 1.212) 3.015 2.152 ( -1.826 3.083 -2.275) 4.244 2.168 ( 0.653 -3.222 -0.842) 3.394 2.191 ( -1.221 0.799 0.116) 1.464 2.223 ( -0.707 -3.511 -0.484) 3.614 2.264 ( -0.216 -3.102 0.572) 3.161 2.276 ( 1.385 2.514 1.830) 3.404 2.282 ( 1.200 0.351 0.275) 1.280 2.325 ( 1.624 -2.395 1.115) 3.101 2.360 ( -2.350 -6.347 0.809) 6.817 2.441 ( -0.151 4.566 -2.956) 5.441 2.452 ( -0.700 4.378 -3.670) 5.755 2.535 ( -0.255 -4.362 -4.927) 6.585 2.548 ( -0.713 -5.284 -5.384) 7.578 2.774 ( 1.980 1.158 -0.596) 2.370 2.789 ( 2.651 0.190 -1.018) 2.846 2.853 ( -0.666 0.632 0.959) 1.328 2.877 ( -0.652 -1.762 2.545) 3.163 2.926 ( 1.253 0.948 1.235) 1.998 2.933 ( 1.540 0.217 2.083) 2.600 2.962 ( 0.311 1.226 2.911) 3.174 2.997 ( -0.787 -1.850 1.170) 2.326 3.187 ( 0.827 4.921 -3.271) 5.967 3.220 ( -0.625 2.919 -1.561) 3.369 3.272 ( 0.120 -2.438 -1.951) 3.125 3.280 ( -0.261 -4.514 -3.681) 5.830 5.391 ( 0.760 1.819 -1.547) 2.506 5.417 ( -0.459 2.035 -0.944) 2.290 5.437 ( 0.676 -2.951 -1.578) 3.414 5.461 ( -0.442 -2.376 -1.918) 3.086 5.490 ( 2.508 7.792 -2.161) 8.466 5.611 ( -0.584 0.911 -3.507) 3.670 5.616 ( -0.480 0.510 -3.445) 3.516 5.697 ( -1.943 -2.866 -2.156) 4.079 5.741 ( 0.513 0.993 -3.555) 3.727 5.752 ( -0.044 2.062 -4.273) 4.745 5.771 ( 0.858 -1.829 -3.688) 4.205 5.798 ( -0.497 -2.264 -5.342) 5.824 6.084 ( 4.712 7.811 4.193) 10.040 6.177 ( 3.280 -1.607 3.321) 4.937 6.321 ( -3.298 2.756 4.453) 6.189 6.366 ( -5.280 -1.317 2.028) 5.807 6.523 ( 0.632 0.174 -1.842) 1.955 6.539 ( 0.708 -0.420 -1.434) 1.653 6.556 ( -0.926 1.421 -3.570) 3.952 6.591 ( -1.604 -0.435 -2.242) 2.791 6.642 ( 1.424 -0.074 1.658) 2.186 6.656 ( 2.501 -1.149 2.285) 3.577 6.817 ( -8.680 3.544 1.375) 9.476 6.864 ( -7.787 -1.471 -1.709) 8.107 7.126 ( 3.470 4.915 -0.028) 6.017 7.202 ( 0.784 0.381 -0.122) 0.880 7.241 ( 0.759 -2.506 -0.147) 2.622 7.271 ( -0.328 -2.116 -0.312) 2.164 7.656 ( 4.288 2.943 -1.793) 5.502 7.724 ( 3.124 -3.750 -1.625) 5.144 7.785 ( -1.519 -0.268 -0.120) 1.547 7.803 ( -0.785 -1.910 0.948) 2.272 7.858 ( 2.565 2.542 -4.056) 5.431 7.898 ( 2.736 -1.391 -3.262) 4.479 8.014 ( -3.474 2.687 -1.913) 4.791 8.043 ( -2.688 -0.139 -0.077) 2.693 8.083 ( -0.097 0.375 1.444) 1.495 8.095 ( -1.156 1.221 -0.364) 1.720 8.110 ( -0.461 -1.446 -0.698) 1.670 8.137 ( -3.189 -2.909 -2.283) 4.883 8.350 ( 3.947 1.734 2.686) 5.079 8.363 ( 4.738 0.688 3.999) 6.238 8.483 ( -1.701 2.136 3.227) 4.227 8.551 ( -3.595 -5.055 8.792) 10.760 9.154 ( 0.179 2.075 1.053) 2.333 9.159 ( -0.024 1.953 0.618) 2.049 9.196 ( 0.084 -2.093 -0.322) 2.119 9.201 ( -0.148 -2.324 -0.359) 2.356 ======================= Grid point 37 (18/45) ======================= q-point: (-0.50 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -6.496 7.884 2.237) 10.458 0.868 ( 6.496 7.884 2.237) 10.458 0.920 ( -4.393 9.568 4.074) 11.289 0.920 ( 4.393 9.568 4.074) 11.289 1.046 ( -2.513 -7.363 -0.865) 7.828 1.046 ( 2.513 -7.363 -0.865) 7.828 1.134 ( -1.872 -9.716 2.832) 10.292 1.134 ( 1.872 -9.716 2.832) 10.292 1.262 ( -3.713 3.095 2.998) 5.688 1.262 ( 3.713 3.095 2.998) 5.688 1.353 ( -1.951 -5.530 1.486) 6.049 1.353 ( 1.951 -5.530 1.486) 6.049 1.491 ( -0.672 7.828 4.862) 9.239 1.491 ( 0.672 7.828 4.862) 9.239 1.605 ( -0.704 -3.415 0.701) 3.556 1.605 ( 0.704 -3.415 0.701) 3.556 1.640 ( -1.578 2.118 -1.137) 2.875 1.640 ( 1.578 2.118 -1.137) 2.875 1.670 ( -2.044 -0.817 0.328) 2.225 1.670 ( 2.044 -0.817 0.328) 2.225 1.766 ( -1.243 3.889 -1.100) 4.228 1.766 ( 1.243 3.889 -1.100) 4.228 1.822 ( -2.709 -1.434 -0.935) 3.205 1.822 ( 2.709 -1.434 -0.935) 3.205 1.918 ( -0.424 3.097 -0.374) 3.148 1.918 ( 0.424 3.097 -0.374) 3.148 1.956 ( -1.301 2.016 0.062) 2.401 1.956 ( 1.301 2.016 0.062) 2.401 1.977 ( -0.512 -1.296 -0.963) 1.694 1.977 ( 0.512 -1.296 -0.963) 1.694 2.019 ( -1.255 -0.828 2.233) 2.692 2.019 ( 1.255 -0.828 2.233) 2.692 2.090 ( -0.958 0.703 -0.676) 1.367 2.090 ( 0.958 0.703 -0.676) 1.367 2.137 ( -0.714 1.004 -1.250) 1.755 2.137 ( 0.714 1.004 -1.250) 1.755 2.186 ( -0.045 -3.902 0.832) 3.990 2.186 ( 0.045 -3.902 0.832) 3.990 2.227 ( -2.378 -5.167 0.090) 5.689 2.227 ( 2.378 -5.167 0.090) 5.689 2.292 ( -0.254 1.494 1.047) 1.842 2.292 ( 0.254 1.494 1.047) 1.842 2.342 ( -0.366 -3.016 1.093) 3.229 2.342 ( 0.366 -3.016 1.093) 3.229 2.441 ( -0.356 4.497 -3.785) 5.889 2.441 ( 0.356 4.497 -3.785) 5.889 2.536 ( -0.447 -4.762 -4.977) 6.902 2.536 ( 0.447 -4.762 -4.977) 6.902 2.814 ( -1.690 2.012 -1.149) 2.867 2.814 ( 1.690 2.012 -1.149) 2.867 2.849 ( -1.871 -1.440 0.399) 2.395 2.849 ( 1.871 -1.440 0.399) 2.395 2.948 ( -0.693 1.246 2.423) 2.811 2.948 ( 0.693 1.246 2.423) 2.811 2.976 ( -1.470 -1.678 1.688) 2.798 2.976 ( 1.470 -1.678 1.688) 2.798 3.205 ( -1.011 3.754 -2.387) 4.562 3.205 ( 1.011 3.754 -2.387) 4.562 3.275 ( -0.256 -3.465 -2.827) 4.479 3.275 ( 0.256 -3.465 -2.827) 4.479 5.406 ( -0.788 1.910 -1.189) 2.384 5.406 ( 0.788 1.910 -1.189) 2.384 5.450 ( -0.768 -2.750 -1.727) 3.337 5.450 ( 0.768 -2.750 -1.727) 3.337 5.550 ( -3.870 7.302 -3.793) 9.093 5.550 ( 3.870 7.302 -3.793) 9.093 5.655 ( -2.594 -4.045 -1.972) 5.194 5.655 ( 2.594 -4.045 -1.972) 5.194 5.749 ( -0.299 1.643 -4.039) 4.371 5.749 ( 0.299 1.643 -4.039) 4.371 5.786 ( -0.839 -1.996 -4.699) 5.174 5.786 ( 0.839 -1.996 -4.699) 5.174 6.194 ( -6.093 7.434 3.427) 10.205 6.194 ( 6.093 7.434 3.427) 10.205 6.274 ( -3.258 -1.341 3.418) 4.908 6.274 ( 3.258 -1.341 3.418) 4.908 6.538 ( -0.826 0.497 -2.504) 2.684 6.538 ( 0.826 0.497 -2.504) 2.684 6.559 ( -1.630 -1.103 -3.320) 3.859 6.559 ( 1.630 -1.103 -3.320) 3.859 6.696 ( -4.805 1.836 3.997) 6.515 6.696 ( 4.805 1.836 3.997) 6.515 6.734 ( -6.140 -1.950 1.910) 6.719 6.734 ( 6.140 -1.950 1.910) 6.719 7.180 ( -2.469 4.496 0.312) 5.139 7.180 ( 2.469 4.496 0.312) 5.139 7.261 ( -0.913 -3.527 -0.522) 3.681 7.261 ( 0.913 -3.527 -0.522) 3.681 7.732 ( -3.530 1.070 -0.654) 3.746 7.732 ( 3.530 1.070 -0.654) 3.746 7.779 ( -1.819 -3.485 0.330) 3.945 7.779 ( 1.819 -3.485 0.330) 3.945 7.922 ( -3.464 3.458 -4.948) 6.960 7.922 ( 3.464 3.458 -4.948) 6.960 7.977 ( -3.106 -2.126 -3.008) 4.819 7.977 ( 3.106 -2.126 -3.008) 4.819 8.084 ( -0.259 0.799 1.405) 1.637 8.084 ( 0.259 0.799 1.405) 1.637 8.108 ( -0.429 -1.804 -0.621) 1.955 8.108 ( 0.429 -1.804 -0.621) 1.955 8.409 ( -1.736 3.859 4.415) 6.115 8.409 ( 1.736 3.859 4.415) 6.115 8.480 ( -3.339 -3.420 4.635) 6.658 8.480 ( 3.339 -3.420 4.635) 6.658 9.157 ( -0.123 1.991 0.799) 2.149 9.157 ( 0.123 1.991 0.799) 2.149 9.198 ( -0.153 -2.109 -0.506) 2.174 9.198 ( 0.153 -2.109 -0.506) 2.174 ======================= Grid point 50 (19/45) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 0.000 0.000 11.967) 11.967 0.752 ( 0.000 0.000 17.146) 17.146 1.013 ( 0.000 0.000 11.411) 11.411 1.024 ( 0.000 0.000 -9.013) 9.013 1.136 ( 0.000 0.000 1.362) 1.362 1.159 ( 0.000 0.000 7.278) 7.278 1.287 ( 0.000 0.000 -0.988) 0.988 1.299 ( 0.000 0.000 13.710) 13.710 1.308 ( 0.000 0.000 -7.057) 7.057 1.356 ( 0.000 0.000 -0.637) 0.637 1.407 ( 0.000 0.000 -1.428) 1.428 1.430 ( 0.000 0.000 -1.634) 1.634 1.491 ( 0.000 0.000 -1.651) 1.651 1.536 ( 0.000 0.000 0.213) 0.213 1.562 ( 0.000 0.000 0.599) 0.599 1.594 ( 0.000 0.000 -4.534) 4.534 1.597 ( 0.000 0.000 3.750) 3.750 1.606 ( 0.000 0.000 -1.288) 1.288 1.632 ( 0.000 0.000 8.787) 8.787 1.647 ( 0.000 0.000 1.201) 1.201 1.717 ( 0.000 0.000 -1.453) 1.453 1.735 ( 0.000 0.000 2.323) 2.323 1.789 ( 0.000 0.000 -2.156) 2.156 1.792 ( 0.000 0.000 3.431) 3.431 1.821 ( 0.000 0.000 -0.567) 0.567 1.869 ( 0.000 0.000 -0.734) 0.734 1.911 ( 0.000 0.000 1.393) 1.393 1.982 ( 0.000 0.000 -1.938) 1.938 1.988 ( 0.000 0.000 -3.300) 3.300 1.995 ( 0.000 0.000 -0.986) 0.986 2.006 ( 0.000 0.000 -3.691) 3.691 2.026 ( 0.000 0.000 0.541) 0.541 2.029 ( 0.000 0.000 -4.789) 4.789 2.073 ( 0.000 0.000 2.487) 2.487 2.141 ( 0.000 0.000 -0.886) 0.886 2.147 ( 0.000 0.000 3.146) 3.146 2.178 ( 0.000 0.000 -0.169) 0.169 2.218 ( 0.000 0.000 1.005) 1.005 2.223 ( 0.000 0.000 -6.844) 6.844 2.273 ( 0.000 0.000 1.518) 1.518 2.274 ( 0.000 0.000 0.210) 0.210 2.294 ( 0.000 0.000 0.189) 0.189 2.342 ( 0.000 0.000 -2.611) 2.611 2.373 ( 0.000 0.000 1.670) 1.670 2.486 ( 0.000 0.000 -6.285) 6.285 2.566 ( 0.000 0.000 -2.831) 2.831 2.568 ( 0.000 0.000 -7.255) 7.255 2.590 ( 0.000 0.000 -3.295) 3.295 2.764 ( 0.000 0.000 6.279) 6.279 2.784 ( 0.000 0.000 0.599) 0.599 2.823 ( 0.000 0.000 1.958) 1.958 2.850 ( 0.000 0.000 0.473) 0.473 2.912 ( 0.000 0.000 -1.283) 1.283 2.983 ( 0.000 0.000 -3.513) 3.513 2.993 ( 0.000 0.000 7.186) 7.186 3.000 ( 0.000 0.000 -0.781) 0.781 3.105 ( 0.000 0.000 0.127) 0.127 3.164 ( 0.000 0.000 4.414) 4.414 3.236 ( 0.000 0.000 -6.418) 6.418 3.312 ( 0.000 0.000 -2.682) 2.682 5.267 ( 0.000 0.000 5.700) 5.700 5.283 ( 0.000 0.000 6.334) 6.334 5.327 ( 0.000 0.000 -0.939) 0.939 5.391 ( 0.000 0.000 -1.111) 1.111 5.455 ( 0.000 0.000 -3.684) 3.684 5.464 ( 0.000 0.000 -4.473) 4.473 5.634 ( 0.000 0.000 -3.100) 3.100 5.637 ( 0.000 0.000 -6.274) 6.274 5.652 ( 0.000 0.000 -6.065) 6.065 5.690 ( 0.000 0.000 -4.991) 4.991 5.716 ( 0.000 0.000 -4.665) 4.665 5.795 ( 0.000 0.000 -3.528) 3.528 5.974 ( 0.000 0.000 8.897) 8.897 6.232 ( 0.000 0.000 2.564) 2.564 6.279 ( 0.000 0.000 1.202) 1.202 6.397 ( 0.000 0.000 2.121) 2.121 6.546 ( 0.000 0.000 1.696) 1.696 6.577 ( 0.000 0.000 0.929) 0.929 6.623 ( 0.000 0.000 0.461) 0.461 6.629 ( 0.000 0.000 -0.758) 0.758 6.632 ( 0.000 0.000 3.593) 3.593 6.656 ( 0.000 0.000 0.597) 0.597 6.785 ( 0.000 0.000 2.923) 2.923 6.797 ( 0.000 0.000 -7.200) 7.200 7.067 ( 0.000 0.000 4.491) 4.491 7.249 ( 0.000 0.000 -0.418) 0.418 7.309 ( 0.000 0.000 1.914) 1.914 7.363 ( 0.000 0.000 2.484) 2.484 7.410 ( 0.000 0.000 -3.216) 3.216 7.598 ( 0.000 0.000 -4.111) 4.111 7.768 ( 0.000 0.000 -4.219) 4.219 7.825 ( 0.000 0.000 -1.145) 1.145 7.845 ( 0.000 0.000 -2.805) 2.805 7.881 ( 0.000 0.000 -1.636) 1.636 7.932 ( 0.000 0.000 -1.531) 1.531 8.044 ( 0.000 0.000 -5.596) 5.596 8.111 ( 0.000 0.000 1.876) 1.876 8.134 ( 0.000 0.000 5.369) 5.369 8.151 ( 0.000 0.000 2.669) 2.669 8.248 ( 0.000 0.000 -1.797) 1.797 8.300 ( 0.000 0.000 -0.214) 0.214 8.370 ( 0.000 0.000 1.676) 1.676 8.372 ( 0.000 0.000 6.098) 6.098 8.848 ( 0.000 0.000 -7.144) 7.144 9.159 ( 0.000 0.000 2.261) 2.261 9.169 ( 0.000 0.000 2.671) 2.671 9.195 ( 0.000 0.000 -2.760) 2.760 9.320 ( 0.000 0.000 -1.131) 1.131 ======================= Grid point 51 (20/45) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 8.006 0.000 9.582) 12.487 0.808 ( 5.894 0.000 14.714) 15.850 1.027 ( -11.174 0.000 7.513) 13.465 1.047 ( 1.905 0.000 -8.058) 8.280 1.073 ( -5.494 0.000 3.502) 6.515 1.074 ( 5.073 0.000 8.679) 10.053 1.220 ( -5.857 0.000 -1.192) 5.977 1.239 ( -2.404 0.000 -0.297) 2.423 1.374 ( 1.483 0.000 4.925) 5.144 1.411 ( 4.654 0.000 -0.877) 4.736 1.414 ( 0.595 0.000 -1.945) 2.034 1.453 ( 1.792 0.000 2.803) 3.327 1.497 ( 0.289 0.000 0.043) 0.292 1.549 ( -0.569 0.000 -2.188) 2.261 1.551 ( -1.119 0.000 -0.244) 1.145 1.584 ( -2.128 0.000 3.259) 3.892 1.585 ( 1.458 0.000 -2.899) 3.245 1.619 ( 1.372 0.000 -0.232) 1.392 1.661 ( 2.450 0.000 5.371) 5.903 1.668 ( 2.829 0.000 1.784) 3.345 1.723 ( 0.627 0.000 -1.031) 1.207 1.752 ( 1.245 0.000 3.258) 3.487 1.770 ( -1.792 0.000 1.529) 2.355 1.800 ( 0.809 0.000 0.384) 0.895 1.823 ( -3.092 0.000 2.029) 3.699 1.846 ( 2.011 0.000 0.868) 2.190 1.920 ( -0.930 0.000 0.113) 0.937 1.936 ( -3.017 0.000 -2.311) 3.801 1.947 ( -1.961 0.000 -4.117) 4.560 1.985 ( -0.399 0.000 -2.081) 2.118 2.014 ( -1.197 0.000 0.023) 1.197 2.032 ( -3.370 0.000 0.853) 3.476 2.039 ( 1.270 0.000 -2.529) 2.830 2.062 ( 2.573 0.000 -2.270) 3.431 2.125 ( -1.710 0.000 0.135) 1.716 2.154 ( -2.195 0.000 -0.163) 2.201 2.163 ( 1.512 0.000 1.462) 2.104 2.228 ( 0.779 0.000 -5.510) 5.565 2.236 ( -2.467 0.000 1.157) 2.725 2.239 ( 1.140 0.000 -1.370) 1.782 2.291 ( -0.176 0.000 -0.434) 0.469 2.317 ( -1.530 0.000 -1.028) 1.843 2.345 ( 5.675 0.000 0.828) 5.735 2.419 ( 3.805 0.000 0.883) 3.906 2.488 ( -0.278 0.000 -4.749) 4.757 2.548 ( -2.230 0.000 -1.275) 2.569 2.563 ( -0.502 0.000 -7.107) 7.124 2.570 ( -1.721 0.000 -5.155) 5.434 2.765 ( 0.674 0.000 4.244) 4.297 2.801 ( 1.607 0.000 0.235) 1.624 2.835 ( -1.729 0.000 1.037) 2.016 2.836 ( 0.725 0.000 1.815) 1.955 2.936 ( 2.300 0.000 -1.809) 2.926 2.987 ( 0.034 0.000 -3.405) 3.405 3.005 ( 0.964 0.000 -2.095) 2.306 3.026 ( 3.313 0.000 6.565) 7.354 3.082 ( -2.219 0.000 -1.119) 2.485 3.144 ( -2.178 0.000 4.728) 5.205 3.252 ( 1.469 0.000 -5.349) 5.547 3.303 ( -0.969 0.000 -3.010) 3.162 5.268 ( 0.200 0.000 5.778) 5.781 5.280 ( -0.302 0.000 6.222) 6.229 5.336 ( 0.977 0.000 -1.022) 1.413 5.381 ( -1.048 0.000 -1.185) 1.582 5.460 ( 0.420 0.000 -3.772) 3.795 5.466 ( 0.134 0.000 -4.246) 4.248 5.629 ( -0.093 0.000 -5.002) 5.003 5.639 ( -0.350 0.000 -5.843) 5.853 5.660 ( 1.050 0.000 -4.631) 4.749 5.688 ( -0.258 0.000 -4.956) 4.962 5.728 ( 1.226 0.000 -4.610) 4.771 5.783 ( -1.232 0.000 -3.729) 3.927 5.997 ( 2.671 0.000 8.797) 9.193 6.175 ( -5.839 0.000 5.123) 7.767 6.283 ( 1.147 0.000 1.239) 1.688 6.370 ( -2.640 0.000 1.622) 3.098 6.552 ( 1.230 0.000 1.612) 2.028 6.598 ( 0.297 0.000 1.715) 1.741 6.624 ( 0.361 0.000 0.353) 0.505 6.641 ( 1.917 0.000 3.622) 4.098 6.643 ( 0.374 0.000 -0.018) 0.374 6.656 ( 1.131 0.000 -0.728) 1.345 6.762 ( -2.666 0.000 3.425) 4.340 6.766 ( -3.118 0.000 -5.956) 6.723 7.079 ( 1.813 0.000 4.204) 4.578 7.202 ( -3.760 0.000 1.774) 4.157 7.315 ( 0.675 0.000 1.987) 2.098 7.352 ( -1.071 0.000 2.397) 2.625 7.529 ( 10.391 0.000 -6.618) 12.320 7.632 ( 3.396 0.000 -4.452) 5.599 7.750 ( -2.036 0.000 -4.481) 4.922 7.799 ( -2.501 0.000 -3.054) 3.947 7.855 ( 0.233 0.000 -0.813) 0.846 7.888 ( 0.037 0.000 -2.508) 2.508 7.931 ( 0.494 0.000 -2.848) 2.891 8.013 ( -2.966 0.000 -6.685) 7.313 8.112 ( 0.128 0.000 2.493) 2.496 8.128 ( -0.552 0.000 4.923) 4.954 8.148 ( -0.164 0.000 3.267) 3.271 8.192 ( -3.382 0.000 2.383) 4.137 8.312 ( 1.302 0.000 0.104) 1.306 8.361 ( -0.919 0.000 1.423) 1.694 8.472 ( 8.411 0.000 3.470) 9.099 8.788 ( -6.670 0.000 -3.966) 7.760 9.160 ( 0.118 0.000 1.939) 1.942 9.167 ( -0.229 0.000 2.088) 2.101 9.201 ( 0.655 0.000 -1.909) 2.019 9.275 ( -3.793 0.000 -0.039) 3.793 ======================= Grid point 52 (21/45) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -12.251 0.000 6.960) 14.090 0.807 ( 12.251 0.000 6.960) 14.090 0.938 ( -8.050 0.000 8.947) 12.036 0.938 ( 8.050 0.000 8.947) 12.036 1.119 ( -4.993 0.000 -4.555) 6.759 1.119 ( 4.993 0.000 -4.555) 6.759 1.177 ( -4.983 0.000 3.701) 6.207 1.177 ( 4.983 0.000 3.701) 6.207 1.400 ( -1.747 0.000 0.506) 1.819 1.400 ( 1.747 0.000 0.506) 1.819 1.485 ( -1.756 0.000 4.085) 4.447 1.485 ( 1.756 0.000 4.085) 4.447 1.494 ( -4.359 0.000 -0.719) 4.418 1.494 ( 4.359 0.000 -0.719) 4.418 1.552 ( -1.030 0.000 -0.584) 1.184 1.552 ( 1.030 0.000 -0.584) 1.184 1.623 ( -1.388 0.000 -3.173) 3.463 1.623 ( 1.388 0.000 -3.173) 3.463 1.713 ( -0.161 0.000 0.249) 0.297 1.713 ( 0.161 0.000 0.249) 0.297 1.739 ( -1.333 0.000 0.720) 1.515 1.739 ( 1.333 0.000 0.720) 1.515 1.747 ( -1.937 0.000 9.699) 9.891 1.747 ( 1.937 0.000 9.699) 9.891 1.871 ( -4.722 0.000 -1.173) 4.866 1.871 ( 4.722 0.000 -1.173) 4.866 1.887 ( -2.596 0.000 0.080) 2.597 1.887 ( 2.596 0.000 0.080) 2.597 1.957 ( -3.594 0.000 -2.792) 4.551 1.957 ( 3.594 0.000 -2.792) 4.551 1.991 ( -1.084 0.000 -1.047) 1.507 1.991 ( 1.084 0.000 -1.047) 1.507 2.084 ( -2.834 0.000 -1.920) 3.423 2.084 ( 2.834 0.000 -1.920) 3.423 2.109 ( -2.709 0.000 -0.739) 2.808 2.109 ( 2.709 0.000 -0.739) 2.808 2.195 ( -2.020 0.000 2.134) 2.938 2.195 ( 2.020 0.000 2.134) 2.938 2.243 ( -0.668 0.000 -4.110) 4.164 2.243 ( 0.668 0.000 -4.110) 4.164 2.296 ( -0.811 0.000 -0.285) 0.859 2.296 ( 0.811 0.000 -0.285) 0.859 2.445 ( -4.720 0.000 -0.514) 4.748 2.445 ( 4.720 0.000 -0.514) 4.748 2.490 ( -3.950 0.000 0.603) 3.996 2.490 ( 3.950 0.000 0.603) 3.996 2.555 ( -0.351 0.000 -8.098) 8.106 2.555 ( 0.351 0.000 -8.098) 8.106 2.795 ( -2.396 0.000 1.888) 3.051 2.795 ( 2.396 0.000 1.888) 3.051 2.830 ( -1.343 0.000 1.034) 1.695 2.830 ( 1.343 0.000 1.034) 1.695 2.974 ( -1.520 0.000 -2.665) 3.068 2.974 ( 1.520 0.000 -2.665) 3.068 3.038 ( -2.498 0.000 -2.862) 3.799 3.038 ( 2.498 0.000 -2.862) 3.799 3.091 ( -3.613 0.000 5.547) 6.620 3.091 ( 3.613 0.000 5.547) 6.620 3.280 ( -1.576 0.000 -3.939) 4.242 3.280 ( 1.576 0.000 -3.939) 4.242 5.273 ( -0.348 0.000 5.983) 5.993 5.273 ( 0.348 0.000 5.983) 5.993 5.358 ( -1.378 0.000 -1.164) 1.804 5.358 ( 1.378 0.000 -1.164) 1.804 5.466 ( -0.215 0.000 -3.954) 3.960 5.466 ( 0.215 0.000 -3.954) 3.960 5.632 ( -0.329 0.000 -5.624) 5.633 5.632 ( 0.329 0.000 -5.624) 5.633 5.679 ( -0.847 0.000 -4.621) 4.698 5.679 ( 0.847 0.000 -4.621) 4.698 5.755 ( -1.755 0.000 -4.217) 4.567 5.755 ( 1.755 0.000 -4.217) 4.567 6.069 ( -5.354 0.000 7.976) 9.607 6.069 ( 5.354 0.000 7.976) 9.607 6.319 ( -2.742 0.000 1.222) 3.002 6.319 ( 2.742 0.000 1.222) 3.002 6.580 ( -1.636 0.000 1.949) 2.545 6.580 ( 1.636 0.000 1.949) 2.545 6.635 ( -0.721 0.000 0.513) 0.885 6.635 ( 0.721 0.000 0.513) 0.885 6.699 ( -3.953 0.000 3.789) 5.476 6.699 ( 3.953 0.000 3.789) 5.476 6.703 ( -3.479 0.000 -3.422) 4.880 6.703 ( 3.479 0.000 -3.422) 4.880 7.133 ( -3.835 0.000 3.225) 5.011 7.133 ( 3.835 0.000 3.225) 5.011 7.331 ( -1.110 0.000 2.182) 2.448 7.331 ( 1.110 0.000 2.182) 2.448 7.699 ( -3.628 0.000 -4.753) 5.979 7.699 ( 3.628 0.000 -4.753) 5.979 7.707 ( -8.388 0.000 -6.545) 10.639 7.707 ( 8.388 0.000 -6.545) 10.639 7.866 ( -1.353 0.000 -1.636) 2.123 7.866 ( 1.353 0.000 -1.636) 2.123 7.963 ( -2.525 0.000 -5.218) 5.797 7.963 ( 2.525 0.000 -5.218) 5.797 8.118 ( -0.542 0.000 3.797) 3.836 8.118 ( 0.542 0.000 3.797) 3.836 8.154 ( -1.084 0.000 3.979) 4.124 8.154 ( 1.084 0.000 3.979) 4.124 8.339 ( -1.522 0.000 0.791) 1.716 8.339 ( 1.522 0.000 0.791) 1.716 8.635 ( -9.610 0.000 1.160) 9.680 8.635 ( 9.610 0.000 1.160) 9.680 9.163 ( -0.226 0.000 1.622) 1.638 9.163 ( 0.226 0.000 1.622) 1.638 9.222 ( -1.946 0.000 -0.563) 2.026 9.222 ( 1.946 0.000 -0.563) 2.026 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 0.000 10.300 9.073) 13.727 0.767 ( 0.000 1.925 15.800) 15.917 1.009 ( 0.000 -2.065 -7.257) 7.546 1.098 ( 0.000 6.115 4.128) 7.378 1.132 ( 0.000 -0.851 1.101) 1.391 1.150 ( 0.000 -0.676 6.799) 6.833 1.268 ( 0.000 0.797 2.486) 2.610 1.291 ( 0.000 -1.202 -3.239) 3.455 1.329 ( 0.000 1.654 7.926) 8.097 1.365 ( 0.000 -0.095 1.345) 1.349 1.431 ( 0.000 1.822 -3.486) 3.934 1.444 ( 0.000 0.797 -0.257) 0.837 1.479 ( 0.000 -2.959 8.051) 8.578 1.499 ( 0.000 -1.395 2.572) 2.926 1.520 ( 0.000 -0.931 0.483) 1.049 1.551 ( 0.000 -0.979 0.325) 1.032 1.571 ( 0.000 -2.738 -0.854) 2.868 1.616 ( 0.000 -0.323 6.221) 6.229 1.632 ( 0.000 -6.636 0.444) 6.651 1.681 ( 0.000 0.832 3.200) 3.307 1.689 ( 0.000 6.627 -2.823) 7.204 1.742 ( 0.000 0.744 -1.837) 1.982 1.789 ( 0.000 2.901 -0.947) 3.051 1.842 ( 0.000 3.517 0.764) 3.599 1.884 ( 0.000 1.482 -2.111) 2.579 1.904 ( 0.000 2.500 0.805) 2.627 1.918 ( 0.000 0.790 0.739) 1.082 1.951 ( 0.000 -1.792 -1.327) 2.230 1.975 ( 0.000 -0.022 -2.188) 2.188 1.986 ( 0.000 -0.518 -2.539) 2.591 1.996 ( 0.000 0.897 -3.315) 3.434 2.053 ( 0.000 1.551 -1.206) 1.965 2.071 ( 0.000 0.467 -1.608) 1.675 2.101 ( 0.000 -2.199 -3.198) 3.881 2.108 ( 0.000 3.307 2.851) 4.367 2.129 ( 0.000 -4.657 -0.785) 4.723 2.160 ( 0.000 1.819 -1.706) 2.494 2.202 ( 0.000 -2.316 -0.577) 2.387 2.209 ( 0.000 -0.883 -1.877) 2.074 2.273 ( 0.000 -0.815 -1.197) 1.448 2.289 ( 0.000 0.319 1.305) 1.344 2.305 ( 0.000 2.082 2.631) 3.355 2.345 ( 0.000 0.101 -0.132) 0.166 2.381 ( 0.000 1.115 1.415) 1.802 2.423 ( 0.000 -5.409 -7.340) 9.117 2.529 ( 0.000 -2.261 -4.857) 5.357 2.561 ( 0.000 -2.030 -0.883) 2.214 2.607 ( 0.000 -10.196 7.039) 12.390 2.647 ( 0.000 4.423 -4.891) 6.594 2.799 ( 0.000 -1.583 2.011) 2.560 2.856 ( 0.000 1.651 0.285) 1.675 2.871 ( 0.000 1.032 -0.515) 1.153 2.939 ( 0.000 2.724 -0.582) 2.785 2.941 ( 0.000 -1.032 -0.579) 1.183 3.004 ( 0.000 0.378 0.715) 0.809 3.046 ( 0.000 1.998 3.404) 3.947 3.074 ( 0.000 -1.782 0.636) 1.892 3.178 ( 0.000 0.928 1.276) 1.577 3.223 ( 0.000 -1.444 -6.594) 6.750 3.289 ( 0.000 -2.313 -2.460) 3.376 5.291 ( 0.000 1.649 -0.824) 1.843 5.332 ( 0.000 3.493 1.792) 3.926 5.392 ( 0.000 5.950 1.659) 6.177 5.405 ( 0.000 2.779 -1.226) 3.037 5.435 ( 0.000 -2.369 -3.847) 4.518 5.441 ( 0.000 -1.669 -3.988) 4.323 5.614 ( 0.000 -2.239 -3.690) 4.316 5.638 ( 0.000 0.436 -5.338) 5.355 5.659 ( 0.000 0.865 -4.933) 5.008 5.669 ( 0.000 -2.078 -5.298) 5.691 5.721 ( 0.000 0.185 -3.582) 3.586 5.783 ( 0.000 -1.235 -2.953) 3.201 6.023 ( 0.000 4.705 7.419) 8.785 6.233 ( 0.000 -0.110 2.823) 2.825 6.345 ( 0.000 5.701 -1.343) 5.857 6.397 ( 0.000 0.017 2.116) 2.116 6.506 ( 0.000 -2.785 -1.128) 3.005 6.530 ( 0.000 -3.193 0.644) 3.257 6.587 ( 0.000 -1.856 0.010) 1.856 6.610 ( 0.000 -3.613 0.911) 3.726 6.646 ( 0.000 1.048 0.902) 1.382 6.674 ( 0.000 1.345 1.773) 2.225 6.835 ( 0.000 3.156 -4.320) 5.350 6.837 ( 0.000 3.938 1.585) 4.245 7.083 ( 0.000 1.615 4.254) 4.550 7.242 ( 0.000 -0.327 0.411) 0.526 7.285 ( 0.000 -4.743 1.353) 4.932 7.303 ( 0.000 -0.851 1.760) 1.955 7.485 ( 0.000 4.659 -2.084) 5.104 7.611 ( 0.000 0.962 -4.797) 4.892 7.785 ( 0.000 0.477 -2.052) 2.107 7.816 ( 0.000 0.203 -2.463) 2.471 7.828 ( 0.000 -1.650 -2.927) 3.360 7.864 ( 0.000 -1.372 -0.787) 1.582 7.927 ( 0.000 -0.210 -2.564) 2.573 8.035 ( 0.000 -0.996 -6.971) 7.041 8.114 ( 0.000 0.266 2.109) 2.126 8.140 ( 0.000 0.526 5.011) 5.039 8.150 ( 0.000 -0.072 3.210) 3.211 8.210 ( 0.000 -2.963 0.298) 2.978 8.323 ( 0.000 2.079 0.515) 2.142 8.378 ( 0.000 0.435 5.456) 5.474 8.431 ( 0.000 5.171 0.390) 5.186 8.792 ( 0.000 -5.413 -4.462) 7.015 9.163 ( 0.000 0.502 2.067) 2.127 9.170 ( 0.000 0.139 2.200) 2.204 9.191 ( 0.000 -0.407 -2.213) 2.250 9.277 ( 0.000 -3.498 0.446) 3.526 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.25 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 5.071 7.977 7.361) 11.980 0.816 ( 4.712 1.105 13.352) 14.202 1.023 ( -0.836 -1.524 -4.393) 4.724 1.032 ( -5.704 -0.015 1.346) 5.861 1.094 ( -3.294 2.750 5.812) 7.224 1.149 ( -0.296 2.191 5.004) 5.470 1.190 ( -3.266 0.169 2.160) 3.920 1.276 ( -1.588 3.553 -0.064) 3.892 1.368 ( 1.888 -2.250 3.793) 4.797 1.405 ( 2.393 -2.713 1.930) 4.100 1.436 ( -0.678 -1.430 -0.628) 1.703 1.446 ( 0.535 1.368 3.349) 3.657 1.471 ( -0.438 -1.647 -0.015) 1.705 1.514 ( 0.535 -1.125 2.089) 2.432 1.517 ( 1.733 -1.033 1.193) 2.344 1.548 ( 0.110 -0.064 -1.564) 1.569 1.597 ( 1.571 -1.596 -0.842) 2.393 1.642 ( 0.265 -0.712 -0.616) 0.978 1.644 ( 1.457 1.304 7.611) 7.858 1.680 ( 1.451 -0.169 0.353) 1.503 1.713 ( 1.633 1.616 0.066) 2.298 1.742 ( -0.017 0.595 -1.356) 1.481 1.796 ( 0.501 2.228 0.344) 2.309 1.825 ( -0.938 2.350 1.111) 2.763 1.859 ( -2.072 2.738 2.282) 4.123 1.891 ( -0.509 2.790 -0.977) 2.999 1.919 ( 0.012 -1.530 -0.815) 1.733 1.949 ( -2.518 1.008 -2.341) 3.583 1.975 ( 0.254 2.066 -1.288) 2.448 1.984 ( 1.180 -0.306 -1.158) 1.681 1.999 ( 0.263 -0.270 -2.479) 2.507 2.036 ( -2.395 0.511 -2.099) 3.225 2.057 ( 0.646 0.572 -1.930) 2.114 2.063 ( -3.134 2.181 1.089) 3.971 2.099 ( -2.039 -3.467 0.215) 4.028 2.114 ( -0.804 -0.880 -1.364) 1.812 2.195 ( 1.176 -0.064 -1.102) 1.613 2.200 ( 1.939 -1.299 -4.109) 4.726 2.239 ( 0.711 -0.239 0.286) 0.802 2.258 ( -0.599 1.266 0.043) 1.401 2.288 ( -0.049 -0.620 -0.026) 0.623 2.317 ( 0.035 1.088 0.525) 1.208 2.353 ( 2.298 0.546 1.059) 2.588 2.399 ( 1.355 -2.104 -0.062) 2.503 2.444 ( 1.941 -3.716 -4.194) 5.930 2.518 ( -1.024 -2.198 -3.144) 3.971 2.542 ( -1.987 -2.382 -1.722) 3.548 2.561 ( -2.648 -4.980 0.735) 5.688 2.702 ( 3.760 0.032 -0.796) 3.843 2.796 ( -0.736 -1.389 1.646) 2.276 2.849 ( 0.119 0.657 0.056) 0.670 2.889 ( -0.064 3.529 0.666) 3.592 2.936 ( 0.996 -0.302 -1.221) 1.604 2.954 ( 1.447 -1.555 -1.706) 2.724 3.000 ( -0.312 0.455 0.587) 0.805 3.050 ( -1.788 -1.862 1.281) 2.882 3.078 ( 2.335 2.556 1.379) 3.726 3.162 ( -1.626 1.190 1.111) 2.301 3.236 ( 1.211 -1.638 -5.400) 5.771 3.281 ( -0.900 -2.259 -2.847) 3.744 5.300 ( 0.932 2.051 -0.696) 2.358 5.330 ( -0.331 3.443 1.193) 3.659 5.388 ( -0.320 5.219 1.339) 5.397 5.397 ( -0.727 2.573 -0.750) 2.777 5.440 ( 0.462 -1.901 -3.666) 4.156 5.445 ( 0.255 -1.604 -3.733) 4.071 5.624 ( 0.963 -1.872 -4.114) 4.621 5.638 ( 0.040 0.523 -5.344) 5.370 5.656 ( -0.223 0.419 -4.793) 4.817 5.667 ( -0.329 -2.065 -5.030) 5.448 5.729 ( 0.807 -0.092 -3.557) 3.648 5.771 ( -1.188 -1.157 -3.030) 3.454 6.052 ( 3.239 5.147 7.012) 9.282 6.221 ( -2.745 3.017 3.401) 5.311 6.308 ( -1.726 2.957 0.583) 3.474 6.374 ( -2.411 0.415 1.659) 2.955 6.513 ( 0.927 -2.988 -0.961) 3.272 6.544 ( 1.008 -3.532 0.346) 3.689 6.576 ( -0.986 -2.799 -0.287) 2.982 6.601 ( -0.984 -3.704 0.713) 3.898 6.663 ( 2.179 1.447 1.372) 2.954 6.698 ( 2.491 1.906 1.741) 3.588 6.793 ( -3.761 2.870 -0.795) 4.797 6.816 ( -2.627 3.236 0.574) 4.207 7.099 ( 2.029 2.053 3.826) 4.793 7.206 ( -2.779 0.560 1.997) 3.468 7.306 ( 0.558 -1.263 1.445) 1.998 7.317 ( 0.897 -3.059 1.576) 3.556 7.551 ( 7.065 2.232 -4.475) 8.656 7.650 ( 4.097 1.300 -5.632) 7.085 7.758 ( -2.770 0.247 -3.213) 4.249 7.805 ( -1.205 1.112 -3.507) 3.871 7.837 ( 0.056 -1.565 -0.526) 1.652 7.864 ( -0.477 -1.979 -2.158) 2.967 7.918 ( -0.234 -1.164 -3.072) 3.293 7.996 ( -3.568 -1.677 -7.293) 8.291 8.115 ( 0.221 0.374 2.674) 2.709 8.134 ( -0.567 0.499 4.596) 4.658 8.149 ( -0.004 0.076 3.437) 3.438 8.176 ( -2.108 -1.325 2.989) 3.890 8.341 ( 1.872 2.641 0.555) 3.284 8.410 ( -0.783 4.148 1.552) 4.498 8.468 ( 6.772 -0.210 2.572) 7.247 8.740 ( -5.730 -4.619 -2.162) 7.671 9.164 ( 0.059 0.448 1.763) 1.820 9.169 ( -0.175 0.184 1.752) 1.771 9.196 ( 0.541 -0.498 -1.506) 1.676 9.249 ( -2.448 -2.208 0.481) 3.331 ======================= Grid point 57 (24/45) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -6.886 2.362 4.970) 8.815 0.821 ( 6.886 2.362 4.970) 8.815 0.980 ( -5.310 2.924 9.015) 10.863 0.980 ( 5.310 2.924 9.015) 10.863 1.089 ( -3.652 -1.915 -1.610) 4.427 1.089 ( 3.652 -1.915 -1.610) 4.427 1.227 ( -3.619 3.884 2.527) 5.880 1.227 ( 3.619 3.884 2.527) 5.880 1.403 ( -1.923 -3.688 3.068) 5.169 1.403 ( 1.923 -3.688 3.068) 5.169 1.435 ( -0.920 -2.934 1.331) 3.350 1.435 ( 0.920 -2.934 1.331) 3.350 1.501 ( -1.827 -0.118 -1.252) 2.218 1.501 ( 1.827 -0.118 -1.252) 2.218 1.551 ( -0.701 2.249 1.493) 2.789 1.551 ( 0.701 2.249 1.493) 2.789 1.609 ( -0.748 0.453 -2.335) 2.493 1.609 ( 0.748 0.453 -2.335) 2.493 1.696 ( -1.983 -0.213 4.290) 4.731 1.696 ( 1.983 -0.213 4.290) 4.731 1.731 ( -0.823 -0.342 -0.480) 1.012 1.731 ( 0.823 -0.342 -0.480) 1.012 1.803 ( -0.862 2.519 2.491) 3.646 1.803 ( 0.862 2.519 2.491) 3.646 1.869 ( -2.179 1.221 0.444) 2.537 1.869 ( 2.179 1.221 0.444) 2.537 1.924 ( -0.302 0.685 -1.941) 2.080 1.924 ( 0.302 0.685 -1.941) 2.080 1.985 ( -1.703 3.995 -0.560) 4.379 1.985 ( 1.703 3.995 -0.560) 4.379 2.000 ( -1.781 0.762 -0.830) 2.108 2.000 ( 1.781 0.762 -0.830) 2.108 2.048 ( -2.374 -3.008 -0.139) 3.835 2.048 ( 2.374 -3.008 -0.139) 3.835 2.092 ( -1.555 -0.297 -2.521) 2.977 2.092 ( 1.555 -0.297 -2.521) 2.977 2.214 ( -1.136 -1.484 -2.129) 2.832 2.214 ( 1.136 -1.484 -2.129) 2.832 2.244 ( -1.300 1.570 -0.532) 2.107 2.244 ( 1.300 1.570 -0.532) 2.107 2.303 ( -1.269 1.042 0.407) 1.692 2.303 ( 1.269 1.042 0.407) 1.692 2.403 ( -1.778 -2.981 -0.870) 3.578 2.403 ( 1.778 -2.981 -0.870) 3.578 2.482 ( -2.613 -2.245 1.614) 3.804 2.482 ( 2.613 -2.245 1.614) 3.804 2.529 ( -1.084 -3.114 -4.785) 5.811 2.529 ( 1.084 -3.114 -4.785) 5.811 2.763 ( -2.924 -0.592 0.420) 3.013 2.763 ( 2.924 -0.592 0.420) 3.013 2.866 ( -1.599 1.426 0.366) 2.174 2.866 ( 1.599 1.426 0.366) 2.174 2.966 ( -1.223 -0.661 -1.034) 1.733 2.966 ( 1.223 -0.661 -1.034) 1.733 3.009 ( -2.108 -1.187 -0.633) 2.501 3.009 ( 2.108 -1.187 -0.633) 2.501 3.124 ( -2.502 2.079 1.476) 3.572 3.124 ( 2.502 2.079 1.476) 3.572 3.260 ( -1.375 -2.038 -3.910) 4.619 3.260 ( 1.375 -2.038 -3.910) 4.619 5.318 ( -0.966 2.964 -0.054) 3.118 5.318 ( 0.966 2.964 -0.054) 3.118 5.387 ( -0.263 3.558 0.531) 3.607 5.387 ( 0.263 3.558 0.531) 3.607 5.446 ( -0.166 -1.660 -3.573) 3.943 5.446 ( 0.166 -1.660 -3.573) 3.943 5.638 ( -0.306 0.176 -5.184) 5.196 5.638 ( 0.306 0.176 -5.184) 5.196 5.657 ( -0.547 -1.681 -4.472) 4.809 5.657 ( 0.547 -1.681 -4.472) 4.809 5.748 ( -1.307 -0.699 -3.330) 3.646 5.748 ( 1.307 -0.699 -3.330) 3.646 6.132 ( -5.562 5.781 5.641) 9.807 6.132 ( 5.562 5.781 5.641) 9.807 6.326 ( -2.600 0.519 1.427) 3.011 6.326 ( 2.600 0.519 1.427) 3.011 6.536 ( -1.504 -3.399 -0.827) 3.808 6.536 ( 1.504 -3.399 -0.827) 3.808 6.580 ( -1.235 -3.834 0.459) 4.054 6.580 ( 1.235 -3.834 0.459) 4.054 6.719 ( -3.791 2.250 1.100) 4.543 6.719 ( 3.791 2.250 1.100) 4.543 6.757 ( -3.474 2.567 1.568) 4.596 6.757 ( 3.474 2.567 1.568) 4.596 7.150 ( -3.326 1.858 2.947) 4.816 7.150 ( 3.326 1.858 2.947) 4.816 7.316 ( -0.566 -1.674 1.733) 2.476 7.316 ( 0.566 -1.674 1.733) 2.476 7.681 ( -6.047 -0.204 -4.356) 7.456 7.681 ( 6.047 -0.204 -4.356) 7.456 7.744 ( -5.721 2.222 -6.780) 9.145 7.744 ( 5.721 2.222 -6.780) 9.145 7.840 ( -0.878 -2.210 -0.691) 2.477 7.840 ( 0.878 -2.210 -0.691) 2.477 7.942 ( -2.393 -2.069 -4.878) 5.814 7.942 ( 2.393 -2.069 -4.878) 5.814 8.123 ( -0.607 0.484 3.703) 3.783 8.123 ( 0.607 0.484 3.703) 3.783 8.153 ( -0.600 -0.122 3.849) 3.897 8.153 ( 0.600 -0.122 3.849) 3.897 8.379 ( -2.179 3.772 0.758) 4.421 8.379 ( 2.179 3.772 0.758) 4.421 8.609 ( -8.312 -2.593 1.353) 8.811 8.609 ( 8.312 -2.593 1.353) 8.811 9.166 ( -0.139 0.311 1.432) 1.472 9.166 ( 0.139 0.311 1.432) 1.472 9.212 ( -1.474 -0.903 -0.356) 1.765 9.212 ( 1.474 -0.903 -0.356) 1.765 ======================= Grid point 60 (25/45) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 0.000 4.834 8.350) 9.648 0.876 ( 0.000 10.366 3.562) 10.961 0.942 ( 0.000 -3.838 -0.897) 3.941 1.051 ( 0.000 -5.720 -2.169) 6.117 1.152 ( 0.000 1.508 6.225) 6.405 1.199 ( 0.000 0.127 4.096) 4.098 1.283 ( 0.000 0.747 1.435) 1.617 1.304 ( 0.000 0.509 8.911) 8.926 1.321 ( 0.000 -2.279 2.099) 3.099 1.347 ( 0.000 -2.382 4.117) 4.756 1.374 ( 0.000 1.789 4.611) 4.946 1.456 ( 0.000 -0.267 -1.390) 1.416 1.480 ( 0.000 0.279 -3.188) 3.201 1.486 ( 0.000 -4.753 -2.701) 5.467 1.518 ( 0.000 -0.199 6.572) 6.575 1.521 ( 0.000 -0.085 5.674) 5.675 1.556 ( 0.000 0.859 -3.629) 3.729 1.559 ( 0.000 -0.503 -1.040) 1.155 1.672 ( 0.000 4.937 2.432) 5.503 1.737 ( 0.000 5.985 8.347) 10.271 1.741 ( 0.000 -1.426 -3.102) 3.414 1.788 ( 0.000 3.050 -1.525) 3.410 1.847 ( 0.000 0.371 1.971) 2.006 1.886 ( 0.000 0.501 -0.404) 0.644 1.904 ( 0.000 3.785 -2.062) 4.310 1.920 ( 0.000 -0.112 -2.228) 2.231 1.928 ( 0.000 -0.381 -1.539) 1.585 1.953 ( 0.000 -3.145 -2.096) 3.779 1.954 ( 0.000 2.152 -0.900) 2.333 1.998 ( 0.000 -0.491 0.867) 0.996 2.011 ( 0.000 -2.949 -4.099) 5.049 2.035 ( 0.000 5.156 -3.062) 5.997 2.054 ( 0.000 -2.654 -0.841) 2.784 2.081 ( 0.000 1.916 1.262) 2.294 2.132 ( 0.000 -0.580 -2.757) 2.817 2.138 ( 0.000 -2.776 -1.450) 3.132 2.158 ( 0.000 -2.391 -2.037) 3.141 2.163 ( 0.000 0.425 3.300) 3.327 2.199 ( 0.000 1.794 -2.875) 3.389 2.250 ( 0.000 -2.396 -1.498) 2.826 2.287 ( 0.000 0.258 0.783) 0.824 2.318 ( 0.000 -3.957 -4.775) 6.201 2.327 ( 0.000 -0.322 4.278) 4.290 2.338 ( 0.000 -0.956 1.936) 2.159 2.415 ( 0.000 2.016 0.531) 2.085 2.468 ( 0.000 -3.569 -2.911) 4.606 2.474 ( 0.000 -0.790 4.000) 4.077 2.514 ( 0.000 -2.855 1.346) 3.156 2.726 ( 0.000 3.488 -3.044) 4.630 2.772 ( 0.000 -1.489 0.554) 1.588 2.862 ( 0.000 0.091 -1.534) 1.537 2.876 ( 0.000 -0.678 -1.144) 1.330 2.941 ( 0.000 0.435 0.638) 0.772 2.953 ( 0.000 -0.939 2.467) 2.639 3.028 ( 0.000 1.843 2.753) 3.313 3.056 ( 0.000 -0.800 3.107) 3.208 3.096 ( 0.000 4.038 -4.361) 5.943 3.177 ( 0.000 -3.567 -6.100) 7.067 3.198 ( 0.000 1.399 -1.515) 2.062 3.236 ( 0.000 -2.681 -2.273) 3.515 5.326 ( 0.000 2.213 -3.611) 4.235 5.378 ( 0.000 -3.132 -3.815) 4.936 5.383 ( 0.000 1.759 -2.149) 2.777 5.412 ( 0.000 -1.464 -3.257) 3.571 5.463 ( 0.000 4.507 -0.245) 4.513 5.531 ( 0.000 5.849 -4.895) 7.627 5.550 ( 0.000 -4.255 -3.183) 5.314 5.616 ( 0.000 -3.483 -6.203) 7.114 5.668 ( 0.000 2.634 -3.308) 4.228 5.688 ( 0.000 2.293 -2.330) 3.270 5.710 ( 0.000 -1.449 -2.799) 3.152 5.744 ( 0.000 -2.914 -1.372) 3.221 6.127 ( 0.000 5.542 4.541) 7.165 6.210 ( 0.000 -2.759 3.142) 4.182 6.402 ( 0.000 0.733 0.815) 1.096 6.420 ( 0.000 0.217 -1.433) 1.449 6.484 ( 0.000 0.823 -1.545) 1.751 6.500 ( 0.000 0.810 -2.450) 2.580 6.544 ( 0.000 -2.406 0.441) 2.446 6.557 ( 0.000 -1.561 -3.172) 3.535 6.660 ( 0.000 0.675 2.217) 2.317 6.676 ( 0.000 -0.832 2.946) 3.061 6.888 ( 0.000 1.917 -1.640) 2.523 6.894 ( 0.000 1.454 -0.159) 1.463 7.127 ( 0.000 3.023 3.585) 4.689 7.197 ( 0.000 -4.254 2.491) 4.930 7.250 ( 0.000 1.192 1.202) 1.693 7.280 ( 0.000 -1.630 1.259) 2.060 7.566 ( 0.000 3.671 -2.980) 4.728 7.615 ( 0.000 -1.088 -4.683) 4.808 7.774 ( 0.000 -0.175 -0.797) 0.816 7.792 ( 0.000 -1.784 -2.604) 3.156 7.837 ( 0.000 0.616 -0.403) 0.737 7.844 ( 0.000 -0.553 0.698) 0.890 7.947 ( 0.000 2.617 -7.805) 8.232 8.002 ( 0.000 -2.508 -9.469) 9.795 8.123 ( 0.000 0.788 2.805) 2.913 8.145 ( 0.000 -0.911 2.978) 3.114 8.150 ( 0.000 0.432 4.557) 4.578 8.161 ( 0.000 -1.449 3.727) 3.998 8.362 ( 0.000 1.665 2.064) 2.652 8.381 ( 0.000 -0.302 3.898) 3.910 8.542 ( 0.000 6.359 0.030) 6.359 8.669 ( 0.000 -6.894 -0.865) 6.948 9.173 ( 0.000 0.377 0.953) 1.025 9.182 ( 0.000 -0.525 -0.785) 0.944 9.182 ( 0.000 1.266 1.562) 2.011 9.217 ( 0.000 -2.516 1.227) 2.799 ======================= Grid point 61 (26/45) ======================= q-point: ( 0.25 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 2.895 4.201 6.468) 8.238 0.883 ( 0.879 8.760 2.951) 9.286 0.959 ( 1.731 -3.927 -1.076) 4.424 1.018 ( -2.883 -3.235 -1.024) 4.453 1.136 ( -2.241 2.728 8.131) 8.864 1.177 ( -5.419 3.393 4.379) 7.749 1.224 ( 0.552 -2.848 5.355) 6.091 1.272 ( -3.106 -5.245 6.160) 8.666 1.296 ( -0.983 -1.049 5.818) 5.993 1.348 ( 0.749 -2.996 3.282) 4.507 1.382 ( -2.793 2.057 0.530) 3.509 1.434 ( -3.078 -2.385 0.470) 3.922 1.487 ( 3.731 1.983 -1.069) 4.358 1.531 ( 2.916 -1.276 -1.882) 3.697 1.549 ( 1.702 2.154 1.314) 3.044 1.568 ( 2.321 0.830 -2.090) 3.231 1.575 ( 3.564 -0.407 -0.525) 3.626 1.582 ( 3.106 -1.082 1.532) 3.628 1.702 ( 2.145 1.470 -0.753) 2.707 1.715 ( -0.703 5.630 7.888) 9.717 1.739 ( -1.284 -0.772 -2.275) 2.724 1.783 ( -1.291 1.404 0.730) 2.042 1.822 ( -2.034 1.547 1.257) 2.848 1.865 ( -2.430 0.654 -0.447) 2.555 1.909 ( 0.609 1.637 -0.389) 1.789 1.921 ( 0.798 1.409 -1.111) 1.964 1.931 ( -1.060 1.128 -2.091) 2.602 1.945 ( 0.515 0.985 -1.356) 1.754 1.961 ( 0.196 -2.195 -1.277) 2.547 1.988 ( -0.985 -0.421 1.234) 1.635 2.006 ( -0.055 -0.243 -4.170) 4.178 2.032 ( -1.034 -0.487 -3.143) 3.344 2.054 ( 0.321 0.697 -1.496) 1.681 2.077 ( 0.769 1.606 0.554) 1.864 2.113 ( -1.950 2.534 -2.525) 4.074 2.135 ( 0.310 -1.796 -1.727) 2.510 2.162 ( -0.611 0.740 -0.274) 0.998 2.181 ( 2.241 -3.363 1.437) 4.289 2.205 ( -0.247 -0.030 -1.449) 1.470 2.275 ( 0.480 -3.272 -0.439) 3.336 2.284 ( 1.256 1.500 0.668) 2.067 2.325 ( 1.396 -2.327 -0.278) 2.728 2.338 ( 1.250 -0.526 1.291) 1.873 2.358 ( 1.339 -0.580 2.291) 2.716 2.417 ( -0.197 1.252 0.221) 1.286 2.444 ( -2.116 -2.261 2.466) 3.958 2.462 ( -1.004 -3.362 -2.398) 4.250 2.489 ( -2.501 -3.269 0.760) 4.185 2.748 ( 2.245 2.869 -2.422) 4.374 2.785 ( 1.487 -0.586 0.233) 1.615 2.847 ( -1.172 0.636 -1.103) 1.731 2.893 ( -0.631 -3.284 -0.971) 3.482 2.940 ( 0.921 1.583 0.849) 2.019 2.952 ( 1.075 0.133 0.464) 1.178 3.018 ( -1.108 1.249 2.011) 2.613 3.034 ( -1.923 -0.288 1.010) 2.191 3.125 ( 2.292 2.806 -2.193) 4.235 3.180 ( -0.130 -0.697 -3.986) 4.048 3.196 ( 0.137 -0.954 -2.756) 2.919 3.229 ( -0.830 -2.711 -2.631) 3.868 5.336 ( 1.119 2.112 -3.531) 4.264 5.377 ( -0.646 1.607 -2.553) 3.085 5.385 ( 0.661 -2.677 -3.631) 4.559 5.408 ( -0.400 -1.587 -3.282) 3.667 5.471 ( 0.882 4.723 -0.752) 4.863 5.519 ( -1.241 5.787 -4.105) 7.202 5.560 ( 1.091 -4.295 -3.693) 5.768 5.608 ( -0.917 -3.774 -5.910) 7.072 5.671 ( 0.321 2.564 -3.223) 4.131 5.685 ( -0.342 2.280 -2.515) 3.411 5.714 ( 0.393 -1.594 -2.605) 3.079 5.737 ( -0.730 -2.593 -1.539) 3.102 6.162 ( 3.792 5.586 3.898) 7.796 6.237 ( 2.754 -1.658 2.811) 4.270 6.371 ( -4.564 2.093 -0.045) 5.021 6.382 ( -2.917 0.252 0.730) 3.017 6.483 ( 0.048 0.413 -1.810) 1.857 6.500 ( 0.082 -0.434 -1.748) 1.803 6.522 ( -1.810 -2.630 -1.832) 3.681 6.538 ( -1.589 -2.677 -1.471) 3.443 6.688 ( 3.157 1.341 2.704) 4.367 6.710 ( 3.249 -0.569 2.804) 4.329 6.843 ( -4.246 1.943 0.604) 4.708 6.856 ( -3.727 0.711 1.057) 3.939 7.155 ( 2.595 3.619 2.838) 5.281 7.220 ( 0.928 -0.980 2.114) 2.508 7.248 ( 0.339 -1.342 1.219) 1.844 7.278 ( -0.258 -2.078 1.407) 2.522 7.605 ( 4.333 3.134 -3.702) 6.504 7.654 ( 4.262 -1.420 -5.394) 7.020 7.763 ( -1.522 0.956 -1.703) 2.476 7.798 ( -0.215 -2.337 -1.988) 3.076 7.831 ( -0.518 0.868 -0.497) 1.127 7.846 ( 0.339 -0.136 -0.997) 1.062 7.907 ( -3.590 1.073 -6.523) 7.522 7.953 ( -4.423 -2.772 -8.245) 9.759 8.126 ( 0.360 0.787 3.089) 3.208 8.142 ( -0.253 -0.203 3.660) 3.674 8.147 ( -0.234 -0.124 3.869) 3.878 8.154 ( -0.493 -0.679 4.125) 4.210 8.396 ( 3.396 2.756 1.549) 4.640 8.437 ( 5.275 -1.389 2.861) 6.160 8.522 ( -2.216 5.574 0.206) 6.002 8.634 ( -3.828 -6.006 -0.019) 7.122 9.173 ( 0.051 0.461 0.823) 0.945 9.179 ( -0.232 1.063 1.278) 1.679 9.184 ( 0.284 -0.629 -0.434) 0.816 9.208 ( -0.894 -1.906 0.889) 2.285 ======================= Grid point 62 (27/45) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -0.439 5.112 1.972) 5.497 0.898 ( 0.439 5.112 1.972) 5.497 0.984 ( -0.763 -3.122 0.042) 3.214 0.984 ( 0.763 -3.122 0.042) 3.214 1.107 ( -0.977 4.780 9.071) 10.300 1.107 ( 0.977 4.780 9.071) 10.300 1.235 ( -0.846 -7.083 6.703) 9.788 1.235 ( 0.846 -7.083 6.703) 9.788 1.319 ( -3.290 2.085 3.082) 4.967 1.319 ( 3.290 2.085 3.082) 4.967 1.381 ( -2.648 -3.505 1.371) 4.602 1.381 ( 2.648 -3.505 1.371) 4.602 1.537 ( -1.872 2.901 -3.766) 5.109 1.537 ( 1.872 2.901 -3.766) 5.109 1.577 ( -1.721 -0.647 -2.218) 2.881 1.577 ( 1.721 -0.647 -2.218) 2.881 1.644 ( -3.545 2.324 1.773) 4.595 1.644 ( 3.545 2.324 1.773) 4.595 1.684 ( -3.980 -1.568 2.712) 5.065 1.684 ( 3.980 -1.568 2.712) 5.065 1.763 ( -2.568 3.690 0.452) 4.518 1.763 ( 2.568 3.690 0.452) 4.518 1.812 ( -2.719 -1.173 0.029) 2.961 1.812 ( 2.719 -1.173 0.029) 2.961 1.915 ( -0.522 2.499 -0.353) 2.577 1.915 ( 0.522 2.499 -0.353) 2.577 1.943 ( -1.002 0.216 -2.062) 2.303 1.943 ( 1.002 0.216 -2.062) 2.303 1.971 ( -1.042 -0.443 0.356) 1.186 1.971 ( 1.042 -0.443 0.356) 1.187 2.011 ( -0.894 -1.418 -3.779) 4.134 2.011 ( 0.894 -1.418 -3.779) 4.134 2.076 ( -1.958 2.789 -1.230) 3.623 2.076 ( 1.958 2.789 -1.230) 3.623 2.113 ( -2.605 2.308 0.485) 3.515 2.113 ( 2.605 2.308 0.485) 3.515 2.173 ( -1.886 -0.728 -1.296) 2.402 2.173 ( 1.886 -0.728 -1.296) 2.402 2.238 ( -2.961 -3.266 0.019) 4.408 2.238 ( 2.961 -3.266 0.019) 4.408 2.334 ( -2.001 1.474 2.507) 3.530 2.334 ( 2.001 1.474 2.507) 3.530 2.363 ( -1.226 -1.125 0.777) 1.836 2.363 ( 1.226 -1.125 0.777) 1.836 2.415 ( -1.188 -2.091 1.948) 3.095 2.415 ( 1.188 -2.091 1.948) 3.095 2.454 ( -0.679 -3.960 -2.379) 4.669 2.454 ( 0.679 -3.960 -2.379) 4.669 2.791 ( -2.013 2.912 -1.170) 3.728 2.791 ( 2.013 2.912 -1.170) 3.728 2.850 ( -2.621 -2.736 -0.554) 3.829 2.850 ( 2.621 -2.736 -0.554) 3.829 2.976 ( -0.817 1.507 0.358) 1.752 2.976 ( 0.817 1.507 0.358) 1.752 2.998 ( -0.913 -0.612 0.287) 1.136 2.998 ( 0.913 -0.612 0.287) 1.136 3.161 ( -1.705 2.092 -1.708) 3.194 3.161 ( 1.705 2.092 -1.708) 3.194 3.210 ( -1.148 -2.871 -3.523) 4.688 3.210 ( 1.148 -2.871 -3.523) 4.688 5.359 ( -1.272 1.874 -3.121) 3.856 5.359 ( 1.272 1.874 -3.121) 3.856 5.398 ( -0.735 -2.132 -3.462) 4.132 5.398 ( 0.735 -2.132 -3.462) 4.132 5.493 ( -1.517 5.354 -2.283) 6.015 5.493 ( 1.517 5.354 -2.283) 6.015 5.585 ( -1.563 -4.208 -4.900) 6.645 5.585 ( 1.563 -4.208 -4.900) 6.645 5.678 ( -0.440 2.389 -2.909) 3.790 5.678 ( 0.440 2.389 -2.909) 3.790 5.723 ( -0.680 -2.006 -2.087) 2.974 5.723 ( 0.680 -2.006 -2.087) 2.974 6.248 ( -4.832 5.555 2.304) 7.715 6.248 ( 4.832 5.555 2.304) 7.715 6.321 ( -2.937 -1.733 1.642) 3.785 6.321 ( 2.937 -1.733 1.642) 3.785 6.490 ( -0.841 -0.667 -2.406) 2.634 6.490 ( 0.841 -0.667 -2.406) 2.634 6.515 ( -0.884 -2.750 -1.079) 3.084 6.515 ( 0.884 -2.750 -1.079) 3.084 6.760 ( -4.464 1.842 2.471) 5.425 6.760 ( 4.464 1.842 2.471) 5.425 6.781 ( -4.258 -0.080 2.487) 4.932 6.781 ( 4.258 -0.080 2.487) 4.932 7.201 ( -2.299 3.334 2.164) 4.591 7.201 ( 2.299 3.334 2.164) 4.591 7.267 ( -1.031 -3.305 1.471) 3.761 7.267 ( 1.031 -3.305 1.471) 3.761 7.700 ( -5.351 2.097 -3.468) 6.713 7.700 ( 5.351 2.097 -3.468) 6.713 7.749 ( -5.456 -2.377 -5.094) 7.833 7.749 ( 5.456 -2.377 -5.094) 7.833 7.833 ( -1.027 2.388 -2.172) 3.387 7.833 ( 1.027 2.388 -2.172) 3.387 7.891 ( -2.098 -3.094 -4.276) 5.680 7.891 ( 2.098 -3.094 -4.276) 5.680 8.135 ( -0.524 0.692 3.724) 3.824 8.135 ( 0.524 0.692 3.724) 3.824 8.147 ( -0.267 -0.543 3.781) 3.829 8.147 ( 0.267 -0.543 3.781) 3.829 8.463 ( -3.631 4.577 0.975) 5.924 8.463 ( 3.631 4.577 0.975) 5.924 8.545 ( -5.769 -3.963 1.341) 7.126 8.545 ( 5.769 -3.963 1.341) 7.126 9.175 ( -0.186 0.721 0.885) 1.157 9.175 ( 0.186 0.721 0.885) 1.157 9.193 ( -0.703 -1.063 0.185) 1.288 9.193 ( 0.703 -1.063 0.185) 1.288 ======================= Grid point 75 (28/45) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 0.000 0.000 9.478) 9.478 0.888 ( 0.000 0.000 -3.585) 3.585 0.988 ( 0.000 0.000 2.260) 2.260 1.063 ( 0.000 0.000 -4.562) 4.562 1.140 ( 0.000 0.000 5.288) 5.288 1.231 ( 0.000 0.000 -0.944) 0.944 1.312 ( 0.000 0.000 8.430) 8.430 1.323 ( 0.000 0.000 3.718) 3.718 1.335 ( 0.000 0.000 -4.333) 4.333 1.374 ( 0.000 0.000 1.519) 1.519 1.398 ( 0.000 0.000 0.732) 0.732 1.416 ( 0.000 0.000 0.039) 0.039 1.483 ( 0.000 0.000 -6.982) 6.982 1.509 ( 0.000 0.000 0.028) 0.028 1.564 ( 0.000 0.000 2.983) 2.983 1.599 ( 0.000 0.000 3.990) 3.990 1.611 ( 0.000 0.000 1.869) 1.869 1.645 ( 0.000 0.000 0.594) 0.594 1.676 ( 0.000 0.000 1.763) 1.763 1.708 ( 0.000 0.000 0.260) 0.260 1.762 ( 0.000 0.000 -0.322) 0.322 1.786 ( 0.000 0.000 0.202) 0.202 1.812 ( 0.000 0.000 -0.401) 0.401 1.831 ( 0.000 0.000 -0.033) 0.033 1.851 ( 0.000 0.000 1.135) 1.135 1.868 ( 0.000 0.000 1.182) 1.182 1.905 ( 0.000 0.000 -7.661) 7.661 1.923 ( 0.000 0.000 8.335) 8.335 1.949 ( 0.000 0.000 0.093) 0.093 1.957 ( 0.000 0.000 0.071) 0.071 1.962 ( 0.000 0.000 -1.329) 1.329 1.990 ( 0.000 0.000 0.594) 0.594 2.030 ( 0.000 0.000 -0.348) 0.348 2.098 ( 0.000 0.000 -5.741) 5.741 2.110 ( 0.000 0.000 1.254) 1.254 2.149 ( 0.000 0.000 2.125) 2.125 2.182 ( 0.000 0.000 0.589) 0.589 2.207 ( 0.000 0.000 -0.512) 0.512 2.218 ( 0.000 0.000 -0.795) 0.795 2.268 ( 0.000 0.000 0.741) 0.741 2.297 ( 0.000 0.000 0.781) 0.781 2.302 ( 0.000 0.000 0.320) 0.320 2.308 ( 0.000 0.000 -0.871) 0.871 2.333 ( 0.000 0.000 -8.836) 8.836 2.411 ( 0.000 0.000 2.380) 2.380 2.461 ( 0.000 0.000 0.427) 0.427 2.513 ( 0.000 0.000 -2.756) 2.756 2.588 ( 0.000 0.000 2.661) 2.661 2.749 ( 0.000 0.000 -5.003) 5.003 2.821 ( 0.000 0.000 -3.834) 3.834 2.850 ( 0.000 0.000 2.813) 2.813 2.867 ( 0.000 0.000 1.000) 1.000 2.899 ( 0.000 0.000 -0.101) 0.101 2.904 ( 0.000 0.000 -2.520) 2.520 2.987 ( 0.000 0.000 -0.384) 0.384 3.102 ( 0.000 0.000 -6.743) 6.743 3.124 ( 0.000 0.000 6.026) 6.026 3.138 ( 0.000 0.000 3.043) 3.043 3.219 ( 0.000 0.000 1.257) 1.257 3.265 ( 0.000 0.000 -2.685) 2.685 5.317 ( 0.000 0.000 0.057) 0.057 5.370 ( 0.000 0.000 -0.757) 0.757 5.382 ( 0.000 0.000 6.144) 6.144 5.384 ( 0.000 0.000 -3.478) 3.478 5.399 ( 0.000 0.000 -2.398) 2.398 5.417 ( 0.000 0.000 7.301) 7.301 5.548 ( 0.000 0.000 -2.568) 2.568 5.562 ( 0.000 0.000 -2.762) 2.762 5.562 ( 0.000 0.000 -4.088) 4.088 5.584 ( 0.000 0.000 -5.114) 5.114 5.635 ( 0.000 0.000 -4.320) 4.320 5.707 ( 0.000 0.000 -5.673) 5.673 6.124 ( 0.000 0.000 6.670) 6.670 6.252 ( 0.000 0.000 -0.276) 0.276 6.299 ( 0.000 0.000 1.050) 1.050 6.380 ( 0.000 0.000 -2.613) 2.613 6.600 ( 0.000 0.000 2.677) 2.677 6.607 ( 0.000 0.000 1.731) 1.731 6.616 ( 0.000 0.000 -0.460) 0.460 6.623 ( 0.000 0.000 -0.379) 0.379 6.657 ( 0.000 0.000 -0.258) 0.258 6.692 ( 0.000 0.000 -3.561) 3.561 6.705 ( 0.000 0.000 3.786) 3.786 6.809 ( 0.000 0.000 -0.529) 0.529 7.153 ( 0.000 0.000 4.007) 4.007 7.304 ( 0.000 0.000 7.147) 7.147 7.332 ( 0.000 0.000 -4.921) 4.921 7.362 ( 0.000 0.000 3.519) 3.519 7.431 ( 0.000 0.000 4.735) 4.735 7.517 ( 0.000 0.000 -4.322) 4.322 7.664 ( 0.000 0.000 -6.383) 6.383 7.731 ( 0.000 0.000 -9.863) 9.863 7.807 ( 0.000 0.000 -0.567) 0.567 7.864 ( 0.000 0.000 -4.238) 4.238 7.885 ( 0.000 0.000 -2.262) 2.262 7.907 ( 0.000 0.000 -1.028) 1.028 8.164 ( 0.000 0.000 3.362) 3.362 8.236 ( 0.000 0.000 5.161) 5.161 8.244 ( 0.000 0.000 6.483) 6.483 8.279 ( 0.000 0.000 -1.941) 1.941 8.334 ( 0.000 0.000 7.857) 7.857 8.373 ( 0.000 0.000 -1.323) 1.323 8.434 ( 0.000 0.000 -0.225) 0.225 8.690 ( 0.000 0.000 -9.275) 9.275 9.159 ( 0.000 0.000 -0.641) 0.641 9.180 ( 0.000 0.000 0.054) 0.054 9.220 ( 0.000 0.000 2.484) 2.484 9.295 ( 0.000 0.000 -1.501) 1.501 ======================= Grid point 76 (29/45) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 5.169 0.000 8.546) 9.988 0.903 ( 1.750 0.000 -3.520) 3.931 0.987 ( -0.899 0.000 -2.470) 2.629 1.076 ( -3.472 0.000 -3.950) 5.259 1.139 ( 1.163 0.000 9.525) 9.596 1.182 ( -1.168 0.000 5.168) 5.298 1.253 ( -1.882 0.000 2.703) 3.294 1.282 ( -4.137 0.000 5.567) 6.936 1.339 ( -0.138 0.000 -3.995) 3.998 1.404 ( 0.135 0.000 0.768) 0.780 1.408 ( 3.029 0.000 -0.068) 3.029 1.471 ( 2.703 0.000 0.271) 2.716 1.481 ( -0.383 0.000 -6.235) 6.247 1.509 ( -0.370 0.000 -2.044) 2.078 1.573 ( 0.807 0.000 1.789) 1.963 1.578 ( 0.277 0.000 5.342) 5.349 1.625 ( -2.032 0.000 0.625) 2.126 1.633 ( -0.624 0.000 1.767) 1.874 1.695 ( 2.540 0.000 1.993) 3.229 1.718 ( 1.198 0.000 -0.389) 1.259 1.773 ( 0.623 0.000 0.089) 0.629 1.780 ( -1.904 0.000 -0.411) 1.948 1.793 ( -1.207 0.000 4.423) 4.585 1.828 ( 1.070 0.000 -4.616) 4.738 1.862 ( 1.356 0.000 -0.496) 1.444 1.878 ( 0.863 0.000 0.279) 0.906 1.889 ( -0.169 0.000 -4.699) 4.702 1.910 ( -2.927 0.000 2.121) 3.615 1.940 ( -0.302 0.000 0.503) 0.587 1.956 ( 1.664 0.000 6.056) 6.281 2.002 ( -1.660 0.000 -1.800) 2.449 2.009 ( 1.449 0.000 0.893) 1.702 2.020 ( 3.905 0.000 -0.682) 3.965 2.101 ( -4.010 0.000 5.260) 6.614 2.109 ( -1.930 0.000 -0.424) 1.976 2.119 ( 1.622 0.000 -4.416) 4.704 2.161 ( -1.785 0.000 0.465) 1.844 2.200 ( 0.617 0.000 -0.645) 0.892 2.209 ( -1.321 0.000 -1.763) 2.203 2.264 ( -0.920 0.000 0.857) 1.258 2.296 ( -0.200 0.000 0.417) 0.462 2.306 ( -0.296 0.000 -0.239) 0.380 2.322 ( 1.873 0.000 -5.698) 5.998 2.354 ( 1.699 0.000 -4.330) 4.651 2.441 ( 2.900 0.000 1.511) 3.270 2.457 ( 0.416 0.000 1.193) 1.263 2.514 ( -0.260 0.000 -2.020) 2.037 2.567 ( -2.454 0.000 3.172) 4.010 2.762 ( 1.681 0.000 -5.136) 5.404 2.830 ( -1.287 0.000 2.445) 2.764 2.854 ( 1.483 0.000 -7.075) 7.228 2.855 ( -1.487 0.000 0.857) 1.716 2.870 ( -0.368 0.000 1.638) 1.679 2.935 ( 1.824 0.000 -1.189) 2.177 2.982 ( -0.490 0.000 -0.514) 0.710 3.054 ( -3.611 0.000 -2.965) 4.673 3.145 ( 2.023 0.000 5.295) 5.668 3.175 ( 2.594 0.000 -0.983) 2.774 3.210 ( -1.033 0.000 1.999) 2.250 3.252 ( -1.398 0.000 -2.611) 2.962 5.324 ( 0.701 0.000 -0.121) 0.711 5.359 ( -0.992 0.000 -0.980) 1.395 5.386 ( 0.388 0.000 6.182) 6.194 5.392 ( 0.586 0.000 -2.955) 3.012 5.402 ( 0.144 0.000 -2.545) 2.549 5.410 ( -0.708 0.000 6.933) 6.969 5.546 ( -0.108 0.000 -2.579) 2.581 5.553 ( -0.443 0.000 -2.689) 2.725 5.575 ( 0.738 0.000 -4.276) 4.339 5.585 ( 0.115 0.000 -4.999) 5.000 5.646 ( 1.121 0.000 -4.349) 4.491 5.696 ( -1.108 0.000 -5.393) 5.506 6.141 ( 1.848 0.000 6.192) 6.461 6.242 ( -2.030 0.000 1.998) 2.848 6.288 ( 0.072 0.000 -0.239) 0.249 6.358 ( -2.256 0.000 -2.178) 3.135 6.603 ( 1.293 0.000 3.019) 3.284 6.621 ( 0.587 0.000 -0.423) 0.723 6.631 ( 0.853 0.000 -0.703) 1.106 6.639 ( 1.604 0.000 1.863) 2.458 6.651 ( -0.688 0.000 -0.319) 0.758 6.679 ( -1.338 0.000 -2.967) 3.255 6.703 ( 0.428 0.000 2.940) 2.971 6.791 ( -2.040 0.000 -0.345) 2.069 7.168 ( 1.839 0.000 4.822) 5.161 7.275 ( -2.790 0.000 6.910) 7.452 7.371 ( 0.901 0.000 3.694) 3.803 7.403 ( 7.050 0.000 -6.876) 9.848 7.417 ( -1.301 0.000 4.417) 4.605 7.544 ( 2.670 0.000 -4.620) 5.337 7.645 ( -2.013 0.000 -6.192) 6.511 7.680 ( -5.439 0.000 -10.290) 11.639 7.832 ( 1.741 0.000 -1.283) 2.163 7.849 ( -1.012 0.000 -2.304) 2.516 7.879 ( -0.390 0.000 -1.308) 1.364 7.905 ( -0.491 0.000 -2.061) 2.119 8.173 ( 1.017 0.000 3.664) 3.802 8.223 ( -1.257 0.000 4.689) 4.855 8.249 ( 0.633 0.000 6.712) 6.742 8.297 ( 1.731 0.000 -1.616) 2.368 8.301 ( -2.346 0.000 7.240) 7.610 8.362 ( -1.260 0.000 -1.392) 1.878 8.499 ( 5.599 0.000 -1.084) 5.703 8.668 ( -2.571 0.000 -7.964) 8.369 9.164 ( 0.554 0.000 -0.358) 0.659 9.180 ( -0.051 0.000 0.194) 0.201 9.219 ( 0.046 0.000 1.994) 1.995 9.269 ( -2.500 0.000 -0.602) 2.572 ======================= Grid point 77 (30/45) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -9.469 0.000 5.326) 10.864 0.926 ( 9.469 0.000 5.326) 10.864 0.948 ( -2.941 0.000 -4.189) 5.118 0.948 ( 2.941 0.000 -4.189) 5.118 1.197 ( -4.745 0.000 9.280) 10.422 1.197 ( 4.745 0.000 9.280) 10.422 1.223 ( -2.217 0.000 1.680) 2.782 1.223 ( 2.217 0.000 1.680) 2.782 1.369 ( -3.213 0.000 -3.087) 4.456 1.369 ( 3.213 0.000 -3.087) 4.456 1.459 ( -2.294 0.000 -3.423) 4.120 1.459 ( 2.294 0.000 -3.423) 4.120 1.500 ( -0.929 0.000 0.767) 1.205 1.500 ( 0.929 0.000 0.767) 1.205 1.591 ( -1.402 0.000 0.632) 1.538 1.591 ( 1.402 0.000 0.632) 1.538 1.601 ( -2.144 0.000 2.706) 3.452 1.601 ( 2.144 0.000 2.706) 3.452 1.745 ( -2.908 0.000 1.914) 3.482 1.745 ( 2.908 0.000 1.914) 3.482 1.747 ( -1.834 0.000 -0.858) 2.025 1.747 ( 1.834 0.000 -0.858) 2.025 1.812 ( -3.328 0.000 -0.462) 3.360 1.812 ( 3.328 0.000 -0.462) 3.360 1.880 ( -1.039 0.000 -1.409) 1.751 1.880 ( 1.039 0.000 -1.409) 1.751 1.893 ( -1.254 0.000 -1.045) 1.633 1.893 ( 1.254 0.000 -1.045) 1.633 1.960 ( -2.266 0.000 -1.072) 2.507 1.960 ( 2.266 0.000 -1.072) 2.507 2.006 ( -3.645 0.000 6.780) 7.698 2.006 ( 3.645 0.000 6.780) 7.698 2.059 ( -2.177 0.000 0.995) 2.394 2.059 ( 2.177 0.000 0.995) 2.394 2.095 ( -3.717 0.000 -0.510) 3.752 2.095 ( 3.717 0.000 -0.510) 3.752 2.173 ( -2.342 0.000 -2.744) 3.608 2.173 ( 2.342 0.000 -2.744) 3.608 2.233 ( -2.315 0.000 -0.060) 2.316 2.233 ( 2.315 0.000 -0.060) 2.316 2.299 ( -0.431 0.000 0.272) 0.509 2.299 ( 0.431 0.000 0.272) 0.509 2.353 ( -1.564 0.000 -6.399) 6.587 2.353 ( 1.564 0.000 -6.399) 6.587 2.492 ( -2.303 0.000 -0.153) 2.308 2.492 ( 2.303 0.000 -0.153) 2.308 2.504 ( -4.166 0.000 3.581) 5.494 2.504 ( 4.166 0.000 3.581) 5.494 2.809 ( -3.247 0.000 -4.899) 5.878 2.809 ( 3.247 0.000 -4.899) 5.878 2.827 ( -1.079 0.000 1.304) 1.692 2.827 ( 1.079 0.000 1.304) 1.692 2.928 ( -3.070 0.000 -0.761) 3.163 2.928 ( 3.070 0.000 -0.761) 3.163 2.996 ( -2.506 0.000 -1.833) 3.105 2.996 ( 2.506 0.000 -1.833) 3.105 3.183 ( -2.008 0.000 3.660) 4.174 3.183 ( 2.008 0.000 3.660) 4.174 3.219 ( -2.278 0.000 -2.201) 3.167 3.219 ( 2.278 0.000 -2.201) 3.167 5.340 ( -1.054 0.000 -0.558) 1.193 5.340 ( 1.054 0.000 -0.558) 1.193 5.396 ( -0.739 0.000 6.415) 6.457 5.396 ( 0.739 0.000 6.415) 6.457 5.401 ( -0.316 0.000 -2.755) 2.773 5.401 ( 0.316 0.000 -2.755) 2.773 5.547 ( -0.227 0.000 -2.563) 2.573 5.547 ( 0.227 0.000 -2.563) 2.573 5.585 ( -0.254 0.000 -4.712) 4.719 5.585 ( 0.254 0.000 -4.712) 4.719 5.671 ( -1.599 0.000 -4.769) 5.030 5.671 ( 1.599 0.000 -4.769) 5.030 6.187 ( -3.276 0.000 4.801) 5.812 6.187 ( 3.276 0.000 4.801) 5.812 6.314 ( -2.378 0.000 -1.493) 2.808 6.314 ( 2.378 0.000 -1.493) 2.808 6.634 ( -1.663 0.000 3.115) 3.531 6.634 ( 1.663 0.000 3.115) 3.531 6.635 ( -0.916 0.000 -0.318) 0.970 6.635 ( 0.916 0.000 -0.318) 0.970 6.652 ( -1.463 0.000 -1.767) 2.294 6.652 ( 1.463 0.000 -1.767) 2.294 6.741 ( -3.218 0.000 0.587) 3.271 6.741 ( 3.218 0.000 0.587) 3.271 7.217 ( -3.402 0.000 6.033) 6.926 7.217 ( 3.402 0.000 6.033) 6.926 7.392 ( -1.410 0.000 4.070) 4.307 7.392 ( 1.410 0.000 4.070) 4.307 7.550 ( -8.659 0.000 -9.660) 12.973 7.550 ( 8.659 0.000 -9.660) 12.973 7.598 ( -3.115 0.000 -5.541) 6.356 7.598 ( 3.115 0.000 -5.541) 6.356 7.843 ( -0.221 0.000 -0.597) 0.637 7.843 ( 0.221 0.000 -0.597) 0.637 7.888 ( -1.255 0.000 -2.325) 2.643 7.888 ( 1.255 0.000 -2.325) 2.643 8.197 ( -1.543 0.000 4.229) 4.502 8.197 ( 1.543 0.000 4.229) 4.502 8.267 ( -1.433 0.000 7.054) 7.198 8.267 ( 1.433 0.000 7.054) 7.198 8.332 ( -2.001 0.000 -1.515) 2.510 8.332 ( 2.001 0.000 -1.515) 2.510 8.599 ( -5.105 0.000 -4.530) 6.825 8.599 ( 5.105 0.000 -4.530) 6.825 9.175 ( -0.558 0.000 0.216) 0.599 9.175 ( 0.558 0.000 0.216) 0.599 9.230 ( -1.436 0.000 0.778) 1.634 9.230 ( 1.436 0.000 0.778) 1.634 ======================= Grid point 80 (31/45) ======================= q-point: ( 0.00 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.000 5.835 7.186) 9.257 0.914 ( 0.000 2.293 -1.919) 2.990 1.003 ( 0.000 0.090 5.457) 5.458 1.037 ( 0.000 -1.547 -5.301) 5.522 1.183 ( 0.000 4.024 2.941) 4.984 1.236 ( 0.000 0.517 -0.848) 0.993 1.286 ( 0.000 -1.445 6.061) 6.231 1.334 ( 0.000 2.071 1.984) 2.868 1.379 ( 0.000 -1.075 -1.106) 1.543 1.381 ( 0.000 -1.005 -0.813) 1.293 1.389 ( 0.000 3.704 -0.036) 3.705 1.442 ( 0.000 4.911 3.891) 6.265 1.493 ( 0.000 -1.952 0.068) 1.953 1.523 ( 0.000 -0.120 -1.002) 1.009 1.569 ( 0.000 3.050 -0.786) 3.149 1.572 ( 0.000 -0.901 1.896) 2.099 1.613 ( 0.000 -5.017 3.326) 6.019 1.614 ( 0.000 -3.444 0.795) 3.534 1.679 ( 0.000 0.881 1.348) 1.610 1.688 ( 0.000 2.302 2.027) 3.067 1.721 ( 0.000 -1.977 -0.101) 1.980 1.776 ( 0.000 1.243 -1.209) 1.734 1.836 ( 0.000 -0.178 -0.864) 0.883 1.851 ( 0.000 1.857 -1.206) 2.214 1.870 ( 0.000 -1.427 -0.396) 1.481 1.893 ( 0.000 1.937 -5.326) 5.667 1.922 ( 0.000 2.784 0.986) 2.953 1.935 ( 0.000 -0.467 1.057) 1.155 1.935 ( 0.000 0.306 5.619) 5.627 1.958 ( 0.000 -1.272 0.555) 1.388 1.976 ( 0.000 1.006 0.457) 1.105 2.012 ( 0.000 3.817 -2.047) 4.331 2.026 ( 0.000 -3.829 -3.070) 4.908 2.039 ( 0.000 -0.173 -0.261) 0.313 2.110 ( 0.000 -0.293 -1.597) 1.624 2.151 ( 0.000 -2.458 1.537) 2.899 2.162 ( 0.000 0.219 0.777) 0.807 2.180 ( 0.000 -2.423 -2.196) 3.270 2.193 ( 0.000 -0.769 -0.245) 0.807 2.272 ( 0.000 -0.481 0.088) 0.490 2.277 ( 0.000 -3.729 -6.502) 7.496 2.300 ( 0.000 0.362 0.083) 0.371 2.354 ( 0.000 3.864 2.106) 4.400 2.363 ( 0.000 2.420 1.686) 2.949 2.422 ( 0.000 1.180 2.608) 2.863 2.467 ( 0.000 0.758 0.655) 1.002 2.532 ( 0.000 1.259 -2.231) 2.562 2.599 ( 0.000 1.472 0.985) 1.771 2.691 ( 0.000 -5.511 0.282) 5.518 2.812 ( 0.000 -2.245 -5.196) 5.660 2.828 ( 0.000 -1.062 1.064) 1.504 2.866 ( 0.000 -0.244 -0.190) 0.310 2.916 ( 0.000 1.610 -0.515) 1.690 2.924 ( 0.000 2.465 -0.620) 2.542 3.001 ( 0.000 1.654 -0.566) 1.748 3.073 ( 0.000 -2.035 -4.688) 5.111 3.112 ( 0.000 -2.543 3.138) 4.039 3.139 ( 0.000 0.468 2.121) 2.172 3.200 ( 0.000 -1.686 0.605) 1.792 3.242 ( 0.000 -2.352 -2.683) 3.568 5.285 ( 0.000 -1.710 0.318) 1.739 5.350 ( 0.000 -0.743 -0.591) 0.949 5.358 ( 0.000 -2.505 -3.682) 4.454 5.378 ( 0.000 -1.532 -2.639) 3.052 5.424 ( 0.000 1.779 2.761) 3.284 5.438 ( 0.000 1.228 3.078) 3.314 5.537 ( 0.000 -2.474 -4.019) 4.719 5.569 ( 0.000 2.659 -1.185) 2.911 5.570 ( 0.000 -2.058 -4.657) 5.091 5.591 ( 0.000 3.006 -1.536) 3.376 5.658 ( 0.000 1.802 -3.256) 3.721 5.706 ( 0.000 0.194 -5.001) 5.004 6.152 ( 0.000 2.639 5.897) 6.461 6.264 ( 0.000 0.925 0.311) 0.976 6.333 ( 0.000 3.160 0.013) 3.160 6.390 ( 0.000 0.802 -2.077) 2.227 6.502 ( 0.000 -5.037 0.600) 5.073 6.537 ( 0.000 -4.246 -0.213) 4.252 6.589 ( 0.000 -4.567 0.304) 4.577 6.615 ( 0.000 -3.632 -0.401) 3.654 6.669 ( 0.000 2.126 1.406) 2.549 6.696 ( 0.000 2.401 0.392) 2.432 6.803 ( 0.000 5.130 0.480) 5.152 6.849 ( 0.000 3.058 -0.447) 3.091 7.165 ( 0.000 1.188 3.891) 4.069 7.297 ( 0.000 -2.706 -1.031) 2.896 7.302 ( 0.000 -0.093 6.418) 6.419 7.353 ( 0.000 -1.086 3.012) 3.202 7.466 ( 0.000 2.763 1.392) 3.094 7.525 ( 0.000 0.659 -3.975) 4.029 7.685 ( 0.000 2.118 -7.099) 7.408 7.730 ( 0.000 -0.086 -8.564) 8.565 7.793 ( 0.000 -1.375 -0.368) 1.423 7.851 ( 0.000 -1.333 -5.914) 6.062 7.873 ( 0.000 -1.033 -0.431) 1.119 7.898 ( 0.000 -0.953 -0.863) 1.286 8.170 ( 0.000 0.622 3.510) 3.565 8.231 ( 0.000 -0.909 4.193) 4.291 8.239 ( 0.000 0.351 5.168) 5.180 8.292 ( 0.000 -1.412 5.343) 5.527 8.323 ( 0.000 2.363 0.471) 2.410 8.426 ( 0.000 3.914 -0.372) 3.932 8.431 ( 0.000 -0.352 -0.283) 0.452 8.664 ( 0.000 -2.620 -8.251) 8.656 9.164 ( 0.000 0.501 -0.346) 0.609 9.184 ( 0.000 0.464 0.126) 0.481 9.213 ( 0.000 -0.679 2.158) 2.262 9.273 ( 0.000 -2.037 -0.794) 2.186 ======================= Grid point 81 (32/45) ======================= q-point: ( 0.25 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 3.030 4.336 6.764) 8.587 0.929 ( 1.726 2.093 -2.151) 3.462 1.003 ( -3.795 -1.571 -2.920) 5.040 1.013 ( -0.102 -0.371 3.174) 3.197 1.196 ( 1.050 1.971 2.907) 3.666 1.237 ( 1.089 4.727 2.735) 5.569 1.260 ( -2.045 1.100 6.067) 6.496 1.312 ( -1.913 3.125 4.964) 6.170 1.364 ( -0.992 1.652 -2.652) 3.278 1.390 ( 1.062 0.623 -1.774) 2.159 1.427 ( 1.935 -2.842 -0.600) 3.490 1.444 ( 0.035 1.078 1.663) 1.982 1.482 ( 0.932 -1.006 -0.578) 1.488 1.531 ( -1.567 -2.361 2.698) 3.913 1.556 ( -0.008 2.544 -3.491) 4.320 1.572 ( 0.986 -0.680 2.645) 2.903 1.595 ( -1.919 -2.503 0.049) 3.154 1.642 ( -1.211 0.337 3.951) 4.146 1.672 ( 1.157 -1.866 -1.345) 2.575 1.691 ( 0.914 0.917 0.654) 1.451 1.737 ( 2.365 -0.618 0.609) 2.519 1.801 ( 1.593 1.099 0.618) 2.031 1.818 ( -1.306 0.415 0.703) 1.540 1.846 ( -0.764 -0.025 0.393) 0.860 1.861 ( -0.162 0.121 -1.307) 1.323 1.886 ( -1.207 3.012 -2.669) 4.202 1.902 ( -2.276 -0.507 -1.676) 2.871 1.924 ( -0.832 0.048 -0.693) 1.084 1.959 ( 1.150 0.623 -0.632) 1.453 1.962 ( 0.248 -2.088 -0.736) 2.228 1.991 ( 1.796 1.576 4.446) 5.048 1.997 ( 0.193 0.898 -0.367) 0.989 2.016 ( -0.151 -1.325 -0.066) 1.335 2.060 ( 0.444 -1.484 -1.461) 2.129 2.103 ( -0.533 -0.729 -1.688) 1.914 2.132 ( -1.812 -1.194 0.914) 2.354 2.157 ( 0.257 -0.126 0.497) 0.574 2.173 ( 0.147 0.582 0.728) 0.943 2.233 ( 1.149 -1.081 -1.911) 2.478 2.267 ( -1.006 -0.157 -1.553) 1.857 2.283 ( 1.350 -1.677 -2.819) 3.548 2.304 ( 1.103 0.177 -1.349) 1.751 2.338 ( -0.859 3.021 1.195) 3.360 2.378 ( -0.042 2.061 0.340) 2.089 2.438 ( 1.315 -0.575 1.871) 2.358 2.464 ( 0.833 1.009 1.510) 1.998 2.531 ( -0.179 0.544 -0.630) 0.851 2.573 ( -2.615 0.750 2.042) 3.401 2.715 ( 2.626 -3.664 -0.610) 4.549 2.812 ( -0.922 -2.318 -1.795) 3.074 2.835 ( 0.205 -1.099 -1.507) 1.877 2.856 ( -0.825 0.256 -3.761) 3.859 2.901 ( 0.139 2.582 0.866) 2.726 2.946 ( 1.857 0.781 -0.244) 2.030 2.994 ( -0.984 1.403 -0.564) 1.804 3.040 ( -2.820 -1.070 -2.469) 3.897 3.134 ( 1.866 -1.832 2.296) 3.480 3.155 ( 1.326 -1.180 0.334) 1.806 3.196 ( -0.390 -1.391 0.783) 1.643 3.230 ( -1.296 -2.274 -2.560) 3.661 5.294 ( 0.985 -1.534 0.177) 1.832 5.338 ( -1.058 -0.935 -0.806) 1.626 5.365 ( 0.492 -2.236 -3.006) 3.778 5.378 ( -0.115 -1.703 -2.575) 3.089 5.425 ( 0.134 1.657 2.487) 2.992 5.434 ( -0.318 1.293 2.655) 2.970 5.543 ( 0.638 -2.379 -3.860) 4.579 5.564 ( -0.385 -0.315 -3.109) 3.148 5.575 ( 0.303 1.031 -2.665) 2.874 5.588 ( -0.270 2.667 -1.823) 3.241 5.664 ( 0.693 1.549 -3.344) 3.750 5.698 ( -0.839 0.392 -4.593) 4.685 6.170 ( 2.091 2.853 5.332) 6.399 6.266 ( -0.518 1.946 1.232) 2.361 6.311 ( -1.346 2.346 0.016) 2.705 6.370 ( -2.075 1.110 -1.727) 2.920 6.511 ( 1.005 -5.224 0.694) 5.365 6.547 ( 0.747 -4.473 -0.132) 4.537 6.574 ( -1.170 -5.069 0.167) 5.205 6.604 ( -1.153 -3.951 -0.481) 4.143 6.688 ( 2.086 2.800 1.369) 3.751 6.719 ( 2.368 2.709 0.244) 3.607 6.786 ( -1.801 4.616 0.857) 5.029 6.831 ( -2.086 2.869 -0.270) 3.558 7.182 ( 1.992 1.433 4.572) 5.189 7.279 ( -2.129 0.456 6.352) 6.715 7.339 ( 2.833 -3.109 0.769) 4.276 7.362 ( 1.050 -1.570 2.720) 3.311 7.474 ( 2.051 3.155 -2.015) 4.269 7.550 ( 2.609 0.464 -4.687) 5.384 7.656 ( -3.160 1.026 -6.891) 7.650 7.690 ( -4.322 0.935 -9.396) 10.384 7.816 ( 1.685 -1.415 -0.929) 2.388 7.837 ( -0.783 -1.014 -2.320) 2.651 7.868 ( -0.349 -1.005 -0.739) 1.296 7.893 ( -0.611 -1.184 -1.613) 2.092 8.179 ( 0.985 0.593 3.749) 3.922 8.227 ( -1.208 0.406 4.762) 4.930 8.236 ( 0.493 -0.966 4.579) 4.706 8.275 ( -1.575 -1.539 5.837) 6.238 8.338 ( 1.804 3.263 -0.296) 3.741 8.409 ( -1.420 3.787 -0.861) 4.135 8.489 ( 4.918 -1.028 -1.000) 5.123 8.643 ( -2.428 -2.510 -7.061) 7.877 9.168 ( 0.462 0.423 -0.140) 0.642 9.183 ( -0.138 0.372 0.240) 0.463 9.213 ( 0.068 -0.647 1.752) 1.868 9.253 ( -1.955 -1.514 -0.207) 2.481 ======================= Grid point 82 (33/45) ======================= q-point: (-0.50 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -5.251 0.366 4.002) 6.613 0.913 ( 5.251 0.366 4.002) 6.613 0.978 ( -3.092 1.627 -2.225) 4.143 0.978 ( 3.092 1.627 -2.225) 4.143 1.225 ( -2.113 1.860 6.226) 6.833 1.225 ( 2.113 1.860 6.226) 6.833 1.272 ( -2.251 4.628 5.159) 7.287 1.272 ( 2.251 4.628 5.159) 7.287 1.375 ( -2.041 1.088 -3.489) 4.186 1.375 ( 2.041 1.088 -3.489) 4.186 1.450 ( -0.333 -2.357 -0.716) 2.486 1.450 ( 0.333 -2.357 -0.716) 2.486 1.517 ( -2.113 -3.033 1.984) 4.196 1.517 ( 2.113 -3.033 1.984) 4.196 1.544 ( -2.606 0.514 -1.530) 3.066 1.544 ( 2.606 0.514 -1.530) 3.066 1.605 ( -1.901 1.517 2.272) 3.328 1.605 ( 1.901 1.517 2.272) 3.328 1.700 ( -0.703 -0.810 -1.873) 2.159 1.700 ( 0.703 -0.810 -1.873) 2.159 1.785 ( -2.040 0.647 3.561) 4.154 1.785 ( 2.040 0.647 3.561) 4.154 1.825 ( -2.253 -0.452 -1.093) 2.544 1.825 ( 2.253 -0.452 -1.093) 2.544 1.862 ( -0.477 -0.080 -0.822) 0.953 1.862 ( 0.477 -0.080 -0.822) 0.953 1.896 ( -2.176 1.011 -2.008) 3.129 1.896 ( 2.176 1.011 -2.008) 3.129 1.966 ( -0.583 0.090 -0.882) 1.061 1.966 ( 0.583 0.090 -0.882) 1.061 2.010 ( -0.577 -1.903 0.939) 2.199 2.010 ( 0.577 -1.903 0.939) 2.199 2.040 ( -1.889 -0.846 -0.303) 2.092 2.040 ( 1.889 -0.846 -0.303) 2.092 2.107 ( -0.883 1.570 1.917) 2.630 2.107 ( 0.883 1.570 1.917) 2.630 2.165 ( -1.004 -0.285 -0.376) 1.109 2.165 ( 1.004 -0.285 -0.376) 1.109 2.246 ( -0.994 -0.150 -1.736) 2.006 2.246 ( 0.994 -0.150 -1.736) 2.006 2.313 ( -1.486 1.636 -0.113) 2.213 2.313 ( 1.486 1.636 -0.113) 2.213 2.346 ( -2.694 0.138 -2.656) 3.786 2.346 ( 2.694 0.138 -2.656) 3.786 2.475 ( -1.503 -1.064 1.965) 2.693 2.475 ( 1.503 -1.064 1.965) 2.693 2.530 ( -1.039 1.164 2.174) 2.676 2.530 ( 1.039 1.164 2.174) 2.676 2.773 ( -3.361 -2.095 -0.863) 4.053 2.773 ( 3.361 -2.095 -0.863) 4.053 2.835 ( -0.991 -0.152 -3.440) 3.583 2.835 ( 0.991 -0.152 -3.440) 3.583 2.944 ( -3.198 1.361 -0.073) 3.477 2.944 ( 3.198 1.361 -0.073) 3.477 2.994 ( -2.114 -0.010 -1.119) 2.392 2.994 ( 2.114 -0.010 -1.119) 2.392 3.163 ( -0.938 -1.789 1.560) 2.552 3.163 ( 0.938 -1.789 1.560) 2.552 3.203 ( -1.460 -1.705 -1.547) 2.726 3.203 ( 1.460 -1.705 -1.547) 2.726 5.316 ( -1.361 -1.155 -0.234) 1.800 5.316 ( 1.361 -1.155 -0.234) 1.800 5.373 ( -0.394 -1.997 -2.675) 3.361 5.373 ( 0.394 -1.997 -2.675) 3.361 5.429 ( -0.306 1.434 2.243) 2.680 5.429 ( 0.306 1.434 2.243) 2.680 5.555 ( -0.602 -1.604 -3.570) 3.960 5.555 ( 0.602 -1.604 -3.570) 3.960 5.581 ( -0.432 2.030 -2.215) 3.035 5.581 ( 0.432 2.030 -2.215) 3.035 5.680 ( -1.033 0.955 -3.807) 4.059 5.680 ( 1.033 0.955 -3.807) 4.059 6.221 ( -3.385 3.188 3.857) 6.041 6.221 ( 3.385 3.188 3.857) 6.041 6.327 ( -2.336 1.278 -1.114) 2.886 6.327 ( 2.336 1.278 -1.114) 2.886 6.535 ( -1.529 -5.423 0.676) 5.675 6.535 ( 1.529 -5.423 0.676) 5.675 6.580 ( -1.363 -4.456 -0.558) 4.693 6.580 ( 1.363 -4.456 -0.558) 4.693 6.733 ( -2.392 4.007 0.886) 4.750 6.733 ( 2.392 4.007 0.886) 4.750 6.782 ( -2.871 2.586 0.411) 3.885 6.782 ( 2.871 2.586 0.411) 3.885 7.230 ( -3.109 1.350 5.669) 6.605 7.230 ( 3.109 1.350 5.669) 6.605 7.368 ( -0.772 -2.259 3.334) 4.101 7.368 ( 0.772 -2.259 3.334) 4.101 7.564 ( -6.804 1.322 -7.835) 10.461 7.564 ( 6.804 1.322 -7.835) 10.461 7.610 ( -3.902 0.894 -6.549) 7.676 7.610 ( 3.902 0.894 -6.549) 7.676 7.831 ( -0.404 -0.950 -0.147) 1.043 7.831 ( 0.404 -0.950 -0.147) 1.043 7.876 ( -1.147 -1.232 -1.901) 2.539 7.876 ( 1.147 -1.232 -1.901) 2.539 8.202 ( -1.484 0.495 4.267) 4.545 8.202 ( 1.484 0.495 4.267) 4.545 8.250 ( -1.125 -1.124 5.263) 5.498 8.250 ( 1.125 -1.124 5.263) 5.498 8.376 ( -2.202 3.665 -0.627) 4.322 8.376 ( 2.202 3.665 -0.627) 4.322 8.579 ( -4.683 -2.016 -4.038) 6.504 8.579 ( 4.683 -2.016 -4.038) 6.504 9.178 ( -0.526 0.281 0.275) 0.657 9.178 ( 0.526 0.281 0.275) 0.657 9.222 ( -1.167 -0.773 0.774) 1.599 9.222 ( 1.167 -0.773 0.774) 1.599 ======================= Grid point 85 (34/45) ======================= q-point: ( 0.00 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 4.998 1.213) 5.143 0.959 ( 0.000 2.507 3.025) 3.929 0.977 ( 0.000 -1.736 2.917) 3.394 1.013 ( 0.000 -2.027 0.226) 2.040 1.256 ( 0.000 2.659 2.030) 3.346 1.262 ( 0.000 2.411 2.782) 3.681 1.277 ( 0.000 0.636 1.587) 1.710 1.336 ( 0.000 -2.375 -0.335) 2.398 1.374 ( 0.000 -0.998 -1.903) 2.149 1.377 ( 0.000 -0.384 -2.464) 2.494 1.445 ( 0.000 0.837 0.995) 1.300 1.481 ( 0.000 -1.489 -1.976) 2.474 1.483 ( 0.000 3.614 1.302) 3.841 1.513 ( 0.000 0.161 8.517) 8.519 1.532 ( 0.000 -2.667 1.534) 3.077 1.535 ( 0.000 -2.376 6.960) 7.355 1.587 ( 0.000 2.162 0.380) 2.195 1.637 ( 0.000 -0.881 4.387) 4.475 1.699 ( 0.000 0.596 -1.141) 1.287 1.710 ( 0.000 -0.094 3.347) 3.348 1.726 ( 0.000 5.404 -3.705) 6.552 1.821 ( 0.000 -2.412 -2.470) 3.453 1.843 ( 0.000 3.655 -3.026) 4.745 1.844 ( 0.000 -0.111 -3.763) 3.764 1.876 ( 0.000 1.336 -0.699) 1.508 1.898 ( 0.000 -0.992 1.462) 1.767 1.907 ( 0.000 -1.367 0.497) 1.455 1.927 ( 0.000 1.030 -3.656) 3.798 1.942 ( 0.000 -0.439 -0.021) 0.440 1.946 ( 0.000 -3.739 1.267) 3.947 2.003 ( 0.000 4.423 -0.585) 4.462 2.019 ( 0.000 0.364 -0.224) 0.428 2.023 ( 0.000 -1.516 -1.693) 2.273 2.061 ( 0.000 -0.399 -4.034) 4.053 2.093 ( 0.000 -0.872 -2.638) 2.778 2.118 ( 0.000 -3.010 -1.971) 3.598 2.138 ( 0.000 -0.288 0.775) 0.827 2.151 ( 0.000 -0.505 -1.547) 1.628 2.202 ( 0.000 0.213 -0.589) 0.626 2.211 ( 0.000 1.061 0.242) 1.088 2.289 ( 0.000 0.871 0.619) 1.069 2.301 ( 0.000 -0.344 0.675) 0.758 2.384 ( 0.000 0.565 3.154) 3.204 2.402 ( 0.000 0.072 3.050) 3.051 2.457 ( 0.000 2.268 3.294) 3.999 2.477 ( 0.000 0.060 4.538) 4.538 2.539 ( 0.000 -0.340 0.761) 0.834 2.572 ( 0.000 -5.208 5.256) 7.399 2.656 ( 0.000 4.132 -3.358) 5.324 2.738 ( 0.000 -4.329 -4.392) 6.167 2.840 ( 0.000 1.323 -0.577) 1.444 2.860 ( 0.000 -0.525 -0.949) 1.085 2.951 ( 0.000 1.827 0.055) 1.828 2.963 ( 0.000 1.018 -2.224) 2.446 3.038 ( 0.000 -1.207 -3.854) 4.038 3.053 ( 0.000 -2.697 2.310) 3.551 3.060 ( 0.000 4.094 -0.538) 4.130 3.130 ( 0.000 -1.904 1.262) 2.285 3.173 ( 0.000 -0.796 -1.067) 1.331 3.186 ( 0.000 -2.649 -2.968) 3.978 5.274 ( 0.000 0.639 -1.588) 1.712 5.306 ( 0.000 -2.535 -3.175) 4.063 5.349 ( 0.000 0.330 -1.316) 1.357 5.357 ( 0.000 -0.642 -2.218) 2.309 5.441 ( 0.000 1.205 -1.565) 1.975 5.464 ( 0.000 1.633 -2.064) 2.632 5.483 ( 0.000 -2.841 -3.369) 4.407 5.511 ( 0.000 -3.373 -4.491) 5.617 5.635 ( 0.000 3.356 -0.028) 3.356 5.661 ( 0.000 3.638 -0.632) 3.692 5.674 ( 0.000 -0.525 -1.262) 1.367 5.706 ( 0.000 -0.869 -2.556) 2.700 6.212 ( 0.000 3.419 4.274) 5.473 6.265 ( 0.000 -1.480 2.424) 2.840 6.390 ( 0.000 1.831 -1.163) 2.169 6.394 ( 0.000 -0.063 -1.230) 1.231 6.460 ( 0.000 0.569 -0.863) 1.034 6.470 ( 0.000 -1.935 -1.197) 2.276 6.517 ( 0.000 -2.211 -0.802) 2.352 6.541 ( 0.000 -3.615 -0.714) 3.685 6.703 ( 0.000 1.388 1.852) 2.314 6.718 ( 0.000 -0.005 1.236) 1.236 6.878 ( 0.000 2.460 0.087) 2.461 6.892 ( 0.000 0.961 -0.318) 1.012 7.197 ( 0.000 2.181 3.438) 4.072 7.245 ( 0.000 -2.692 1.990) 3.347 7.306 ( 0.000 0.658 4.684) 4.730 7.327 ( 0.000 -1.407 3.210) 3.505 7.514 ( 0.000 1.938 -1.352) 2.363 7.533 ( 0.000 -0.093 -3.072) 3.073 7.732 ( 0.000 0.389 -6.195) 6.207 7.732 ( 0.000 1.788 -8.920) 9.097 7.769 ( 0.000 -0.039 -0.312) 0.315 7.811 ( 0.000 -2.792 -6.449) 7.028 7.863 ( 0.000 0.150 0.628) 0.646 7.876 ( 0.000 -1.105 -0.345) 1.158 8.187 ( 0.000 1.105 3.615) 3.780 8.210 ( 0.000 -1.277 3.457) 3.685 8.249 ( 0.000 0.633 5.449) 5.486 8.264 ( 0.000 -1.090 6.069) 6.166 8.378 ( 0.000 2.676 -0.162) 2.680 8.416 ( 0.000 -1.342 -0.276) 1.370 8.509 ( 0.000 4.654 -2.872) 5.468 8.596 ( 0.000 -4.309 -5.777) 7.207 9.177 ( 0.000 0.871 0.407) 0.961 9.194 ( 0.000 -0.557 1.040) 1.180 9.202 ( 0.000 0.746 0.566) 0.937 9.231 ( 0.000 -2.059 0.085) 2.061 ======================= Grid point 86 (35/45) ======================= q-point: ( 0.25 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 0.625 4.711 2.440) 5.342 0.963 ( 0.533 1.526 1.810) 2.427 0.970 ( -0.969 -0.874 1.375) 1.895 1.009 ( -0.468 -1.763 1.647) 2.458 1.248 ( 0.783 3.587 2.608) 4.503 1.276 ( 0.806 1.775 4.844) 5.222 1.305 ( 1.748 0.940 2.489) 3.183 1.340 ( 1.244 -3.289 1.637) 3.879 1.372 ( -0.028 -0.703 -1.970) 2.092 1.380 ( -1.665 -0.536 1.552) 2.338 1.423 ( 1.045 1.936 0.171) 2.206 1.440 ( -2.970 0.308 1.680) 3.426 1.479 ( -3.219 0.704 1.157) 3.492 1.490 ( -3.321 -1.590 1.717) 4.062 1.507 ( -0.022 -1.375 -1.997) 2.425 1.540 ( -0.248 -2.913 2.542) 3.874 1.637 ( 4.114 0.741 2.406) 4.823 1.656 ( 2.534 -0.150 3.463) 4.294 1.692 ( 0.496 3.609 0.151) 3.646 1.732 ( 2.357 -0.696 1.327) 2.793 1.745 ( 0.550 5.581 -2.061) 5.975 1.814 ( -1.293 -0.308 -0.692) 1.499 1.837 ( -0.990 1.611 -0.979) 2.129 1.849 ( -1.316 0.310 1.095) 1.740 1.872 ( 0.251 0.081 -3.430) 3.440 1.890 ( 0.127 0.367 -1.172) 1.234 1.903 ( 0.404 -2.225 -0.324) 2.285 1.920 ( -0.873 1.274 -2.697) 3.108 1.932 ( -0.831 0.467 -0.007) 0.954 1.954 ( 0.133 -3.853 0.172) 3.859 1.986 ( -1.232 1.423 -0.784) 2.039 1.994 ( -1.771 -0.863 -0.764) 2.113 2.023 ( -0.017 -0.413 -1.936) 1.980 2.045 ( -1.107 0.290 -3.737) 3.908 2.079 ( -0.877 -1.798 -2.901) 3.524 2.097 ( -1.037 -3.260 -3.074) 4.600 2.161 ( 2.225 1.708 1.879) 3.377 2.185 ( 2.043 -1.195 -0.475) 2.414 2.219 ( 0.747 1.014 0.354) 1.308 2.232 ( 1.009 -0.488 -1.937) 2.238 2.301 ( 2.116 1.894 0.991) 3.008 2.319 ( 1.924 0.413 0.070) 1.969 2.389 ( 0.094 1.505 2.185) 2.655 2.407 ( -0.423 0.320 1.793) 1.870 2.437 ( -0.918 1.372 3.344) 3.729 2.483 ( 0.238 -0.299 4.890) 4.905 2.511 ( -1.978 -1.281 2.517) 3.448 2.550 ( -2.144 -3.043 5.167) 6.368 2.697 ( 3.740 2.271 -2.475) 5.027 2.756 ( 1.940 -3.327 -3.934) 5.506 2.832 ( -1.785 0.984 -0.545) 2.110 2.855 ( -1.068 -0.724 -2.837) 3.116 2.947 ( -0.144 1.654 -0.560) 1.752 2.957 ( 0.951 0.267 -0.210) 1.009 3.016 ( -1.667 0.763 -1.139) 2.158 3.038 ( -1.931 -0.043 0.261) 1.949 3.096 ( 2.711 0.096 -1.262) 2.992 3.136 ( 0.600 -1.594 0.637) 1.819 3.168 ( -0.457 -1.100 -1.068) 1.600 3.176 ( -1.079 -2.515 -2.790) 3.908 5.285 ( 1.218 0.655 -1.600) 2.114 5.315 ( 0.864 -2.151 -3.055) 3.835 5.339 ( -1.052 0.294 -1.424) 1.795 5.351 ( -0.626 -0.968 -2.357) 2.624 5.444 ( 0.301 1.292 -1.649) 2.117 5.459 ( -0.430 1.554 -2.063) 2.618 5.487 ( 0.431 -2.929 -3.439) 4.537 5.507 ( -0.446 -3.390 -4.330) 5.517 5.639 ( 0.360 3.385 -0.155) 3.408 5.656 ( -0.436 3.566 -0.578) 3.639 5.678 ( 0.432 -0.569 -1.378) 1.553 5.700 ( -0.572 -0.796 -2.268) 2.470 6.235 ( 2.467 3.551 3.700) 5.691 6.285 ( 2.090 -0.842 2.086) 3.071 6.363 ( -2.804 2.522 -0.141) 3.774 6.384 ( -1.346 -0.014 -0.649) 1.494 6.458 ( -0.171 0.168 -0.832) 0.866 6.476 ( 0.415 -2.397 -1.112) 2.675 6.491 ( -2.036 -2.728 -0.581) 3.453 6.525 ( -1.584 -3.979 -0.872) 4.370 6.731 ( 2.951 1.661 1.628) 3.757 6.747 ( 2.948 0.179 0.984) 3.113 6.854 ( -2.580 2.303 0.522) 3.497 6.869 ( -2.522 0.741 0.025) 2.629 7.221 ( 2.366 2.564 3.808) 5.165 7.274 ( 2.513 -2.717 2.717) 4.591 7.300 ( -0.784 0.890 4.596) 4.747 7.329 ( 0.023 -1.824 3.499) 3.946 7.526 ( 1.976 2.183 -3.490) 4.566 7.552 ( 2.313 -0.509 -4.495) 5.081 7.681 ( -4.141 1.536 -7.488) 8.694 7.702 ( -4.033 -0.201 -8.678) 9.571 7.796 ( 1.978 -0.017 -0.806) 2.136 7.815 ( 0.719 -1.327 -2.888) 3.259 7.852 ( -0.953 -0.163 0.655) 1.167 7.866 ( -0.992 -1.377 -0.444) 1.754 8.195 ( 0.859 1.001 3.802) 4.024 8.216 ( 0.593 -1.129 3.787) 3.996 8.237 ( -1.121 0.649 4.976) 5.141 8.252 ( -1.152 -0.906 5.435) 5.629 8.403 ( 2.509 3.258 -0.496) 4.142 8.454 ( 3.507 -1.825 -1.107) 4.105 8.495 ( -1.472 4.185 -2.375) 5.032 8.578 ( -2.057 -4.131 -4.947) 6.766 9.180 ( 0.290 0.790 0.427) 0.944 9.194 ( -0.095 0.175 0.588) 0.621 9.198 ( -0.174 -0.145 0.893) 0.921 9.221 ( -1.017 -1.609 0.274) 1.923 ======================= Grid point 87 (36/45) ======================= q-point: (-0.50 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -1.099 2.692 2.853) 4.074 0.947 ( 1.099 2.692 2.853) 4.074 0.988 ( -1.707 -0.965 0.646) 2.064 0.988 ( 1.707 -0.965 0.646) 2.064 1.274 ( -1.290 3.600 5.054) 6.337 1.274 ( 1.290 3.600 5.054) 6.337 1.336 ( -2.075 0.269 5.029) 5.447 1.336 ( 2.075 0.269 5.029) 5.447 1.386 ( -1.045 -1.588 -0.534) 1.974 1.386 ( 1.045 -1.588 -0.534) 1.974 1.401 ( -1.809 -2.315 2.088) 3.605 1.401 ( 1.809 -2.315 2.088) 3.605 1.453 ( -1.383 1.822 -1.337) 2.649 1.453 ( 1.383 1.822 -1.337) 2.649 1.519 ( -1.377 -3.582 -1.889) 4.277 1.519 ( 1.377 -3.582 -1.889) 4.277 1.692 ( -1.375 3.665 2.341) 4.561 1.692 ( 1.375 3.665 2.341) 4.561 1.720 ( -3.287 1.947 0.018) 3.821 1.720 ( 3.287 1.947 0.018) 3.821 1.784 ( -1.979 0.679 1.014) 2.325 1.784 ( 1.979 0.679 1.014) 2.325 1.813 ( -1.175 0.135 -0.221) 1.203 1.813 ( 1.175 0.135 -0.221) 1.203 1.890 ( -2.202 0.444 -2.044) 3.037 1.890 ( 2.202 0.444 -2.044) 3.037 1.912 ( -0.947 1.905 -0.627) 2.218 1.912 ( 0.947 1.905 -0.627) 2.218 1.934 ( -1.975 -3.093 -1.373) 3.918 1.934 ( 1.975 -3.093 -1.373) 3.918 1.978 ( -0.255 -1.264 -0.518) 1.389 1.978 ( 0.255 -1.264 -0.518) 1.389 2.029 ( -0.638 0.393 -2.996) 3.089 2.029 ( 0.638 0.393 -2.996) 3.089 2.079 ( -0.819 -3.548 -3.419) 4.995 2.079 ( 0.819 -3.548 -3.419) 4.995 2.199 ( -1.373 2.234 1.753) 3.154 2.199 ( 1.373 2.234 1.753) 3.154 2.226 ( -0.980 -1.053 -1.109) 1.816 2.226 ( 0.980 -1.053 -1.109) 1.816 2.357 ( -3.110 2.305 -0.048) 3.872 2.357 ( 3.110 2.305 -0.048) 3.872 2.365 ( -2.880 1.121 -0.226) 3.099 2.365 ( 2.880 1.121 -0.226) 3.099 2.462 ( -2.360 0.528 5.082) 5.628 2.462 ( 2.360 0.528 5.082) 5.628 2.511 ( -1.783 -3.136 5.005) 6.170 2.511 ( 1.783 -3.136 5.005) 6.170 2.767 ( -3.535 1.720 -1.608) 4.247 2.767 ( 3.535 1.720 -1.608) 4.247 2.812 ( -2.702 -2.239 -3.445) 4.918 2.812 ( 2.702 -2.239 -3.445) 4.918 2.974 ( -2.432 1.682 -0.097) 2.959 2.974 ( 2.432 1.682 -0.097) 2.959 2.996 ( -2.526 -0.259 -0.160) 2.545 2.996 ( 2.526 -0.259 -0.160) 2.545 3.136 ( -1.421 -0.288 -1.221) 1.896 3.136 ( 1.421 -0.288 -1.221) 1.896 3.160 ( -0.106 -2.340 -1.415) 2.736 3.160 ( 0.106 -2.340 -1.415) 2.736 5.312 ( -1.567 0.657 -1.628) 2.353 5.312 ( 1.567 0.657 -1.628) 2.353 5.336 ( -1.036 -1.726 -2.662) 3.337 5.336 ( 1.036 -1.726 -2.662) 3.337 5.451 ( -0.446 1.479 -1.861) 2.419 5.451 ( 0.446 1.479 -1.861) 2.419 5.497 ( -0.628 -3.264 -3.872) 5.103 5.497 ( 0.628 -3.264 -3.872) 5.103 5.647 ( -0.559 3.459 -0.404) 3.527 5.647 ( 0.559 3.459 -0.404) 3.527 5.688 ( -0.678 -0.671 -1.739) 1.983 5.688 ( 0.678 -0.671 -1.739) 1.983 6.292 ( -3.372 3.805 2.322) 5.589 6.292 ( 3.372 3.805 2.322) 5.589 6.344 ( -2.674 -0.661 0.600) 2.819 6.344 ( 2.674 -0.661 0.600) 2.819 6.460 ( -0.685 -1.220 -0.616) 1.528 6.460 ( 0.685 -1.220 -0.616) 1.528 6.497 ( -1.378 -3.866 -1.156) 4.264 6.497 ( 1.378 -3.866 -1.156) 4.264 6.793 ( -3.196 2.166 1.082) 4.010 6.793 ( 3.196 2.166 1.082) 4.010 6.811 ( -3.184 0.307 0.683) 3.271 6.811 ( 3.184 0.307 0.683) 3.271 7.266 ( -2.390 2.397 4.627) 5.733 7.266 ( 2.390 2.397 4.627) 5.733 7.317 ( -1.503 -2.826 3.474) 4.724 7.317 ( 1.503 -2.826 3.474) 4.724 7.594 ( -5.183 1.670 -6.792) 8.705 7.594 ( 5.183 1.670 -6.792) 8.705 7.617 ( -4.742 -0.443 -7.204) 8.637 7.617 ( 4.742 -0.443 -7.204) 8.637 7.823 ( -0.850 0.417 0.123) 0.955 7.823 ( 0.850 0.417 0.123) 0.955 7.846 ( -0.997 -1.688 -0.889) 2.153 7.846 ( 0.997 -1.688 -0.889) 2.153 8.215 ( -1.303 0.796 4.329) 4.590 8.215 ( 1.303 0.796 4.329) 4.590 8.231 ( -1.088 -0.900 4.493) 4.710 8.231 ( 1.088 -0.900 4.493) 4.710 8.452 ( -2.725 4.129 -1.552) 5.185 8.452 ( 2.725 4.129 -1.552) 5.185 8.526 ( -3.688 -3.451 -2.895) 5.822 8.526 ( 3.688 -3.451 -2.895) 5.822 9.187 ( -0.517 0.700 0.456) 0.983 9.187 ( 0.517 0.700 0.456) 0.983 9.204 ( -0.722 -0.992 0.672) 1.399 9.204 ( 0.722 -0.992 0.672) 1.399 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 0.000 0.000 -4.883) 4.883 0.908 ( 0.000 0.000 4.883) 4.883 0.921 ( 0.000 0.000 -8.856) 8.856 0.921 ( 0.000 0.000 8.856) 8.856 1.257 ( 0.000 0.000 -3.211) 3.211 1.257 ( 0.000 0.000 3.211) 3.211 1.323 ( 0.000 0.000 -9.656) 9.656 1.323 ( 0.000 0.000 9.656) 9.656 1.381 ( 0.000 0.000 -1.661) 1.661 1.381 ( 0.000 0.000 1.661) 1.661 1.415 ( 0.000 0.000 -0.297) 0.297 1.415 ( 0.000 0.000 0.297) 0.297 1.451 ( 0.000 0.000 -5.199) 5.199 1.451 ( 0.000 0.000 5.199) 5.199 1.627 ( 0.000 0.000 -2.308) 2.308 1.627 ( 0.000 0.000 2.308) 2.308 1.670 ( 0.000 0.000 -2.530) 2.530 1.670 ( 0.000 0.000 2.530) 2.530 1.705 ( 0.000 0.000 -4.970) 4.970 1.705 ( 0.000 0.000 4.970) 4.970 1.750 ( 0.000 0.000 -5.413) 5.413 1.750 ( 0.000 0.000 5.413) 5.413 1.794 ( 0.000 0.000 -2.651) 2.651 1.794 ( 0.000 0.000 2.651) 2.651 1.821 ( 0.000 0.000 -1.543) 1.543 1.821 ( 0.000 0.000 1.543) 1.543 1.914 ( 0.000 0.000 -3.531) 3.531 1.914 ( 0.000 0.000 3.531) 3.531 1.972 ( 0.000 0.000 -0.231) 0.231 1.972 ( 0.000 0.000 0.231) 0.231 2.022 ( 0.000 0.000 -1.663) 1.663 2.022 ( 0.000 0.000 1.663) 1.663 2.023 ( 0.000 0.000 -1.253) 1.253 2.023 ( 0.000 0.000 1.253) 1.253 2.157 ( 0.000 0.000 -2.858) 2.858 2.157 ( 0.000 0.000 2.858) 2.858 2.195 ( 0.000 0.000 -3.705) 3.705 2.195 ( 0.000 0.000 3.705) 3.705 2.199 ( 0.000 0.000 -1.091) 1.091 2.199 ( 0.000 0.000 1.091) 1.091 2.298 ( 0.000 0.000 -0.803) 0.803 2.298 ( 0.000 0.000 0.803) 0.803 2.303 ( 0.000 0.000 -0.080) 0.080 2.303 ( 0.000 0.000 0.080) 0.080 2.461 ( 0.000 0.000 -2.759) 2.759 2.461 ( 0.000 0.000 2.759) 2.759 2.588 ( 0.000 0.000 -10.138) 10.138 2.588 ( 0.000 0.000 10.138) 10.138 2.697 ( 0.000 0.000 -7.579) 7.579 2.697 ( 0.000 0.000 7.579) 7.579 2.877 ( 0.000 0.000 -0.211) 0.211 2.877 ( 0.000 0.000 0.211) 0.211 2.897 ( 0.000 0.000 -0.299) 0.299 2.897 ( 0.000 0.000 0.299) 0.299 3.006 ( 0.000 0.000 -2.941) 2.941 3.006 ( 0.000 0.000 2.941) 2.941 3.205 ( 0.000 0.000 -3.603) 3.603 3.205 ( 0.000 0.000 3.603) 3.603 3.207 ( 0.000 0.000 -2.552) 2.552 3.207 ( 0.000 0.000 2.552) 2.552 5.334 ( 0.000 0.000 -1.756) 1.756 5.334 ( 0.000 0.000 1.756) 1.756 5.369 ( 0.000 0.000 -0.744) 0.744 5.369 ( 0.000 0.000 0.744) 0.744 5.484 ( 0.000 0.000 -4.314) 4.314 5.484 ( 0.000 0.000 4.314) 4.314 5.516 ( 0.000 0.000 -2.476) 2.476 5.516 ( 0.000 0.000 2.476) 2.476 5.555 ( 0.000 0.000 -3.300) 3.300 5.555 ( 0.000 0.000 3.300) 3.300 5.589 ( 0.000 0.000 -5.933) 5.933 5.589 ( 0.000 0.000 5.933) 5.933 6.221 ( 0.000 0.000 -3.291) 3.291 6.221 ( 0.000 0.000 3.291) 3.291 6.328 ( 0.000 0.000 -2.309) 2.309 6.328 ( 0.000 0.000 2.309) 2.309 6.615 ( 0.000 0.000 -0.308) 0.308 6.615 ( 0.000 0.000 0.308) 0.308 6.626 ( 0.000 0.000 -0.033) 0.033 6.626 ( 0.000 0.000 0.033) 0.033 6.656 ( 0.000 0.000 -0.531) 0.531 6.656 ( 0.000 0.000 0.531) 0.531 6.772 ( 0.000 0.000 -3.040) 3.040 6.772 ( 0.000 0.000 3.040) 3.040 7.235 ( 0.000 0.000 -4.877) 4.877 7.235 ( 0.000 0.000 4.877) 4.877 7.436 ( 0.000 0.000 -4.129) 4.129 7.436 ( 0.000 0.000 4.129) 4.129 7.500 ( 0.000 0.000 -12.403) 12.403 7.500 ( 0.000 0.000 12.403) 12.403 7.539 ( 0.000 0.000 -6.409) 6.409 7.539 ( 0.000 0.000 6.409) 6.409 7.809 ( 0.000 0.000 -0.986) 0.986 7.809 ( 0.000 0.000 0.986) 0.986 7.891 ( 0.000 0.000 -0.710) 0.710 7.891 ( 0.000 0.000 0.710) 0.710 8.229 ( 0.000 0.000 -3.223) 3.223 8.229 ( 0.000 0.000 3.223) 3.223 8.323 ( 0.000 0.000 -3.804) 3.804 8.323 ( 0.000 0.000 3.804) 3.804 8.369 ( 0.000 0.000 -5.864) 5.864 8.369 ( 0.000 0.000 5.864) 5.864 8.506 ( 0.000 0.000 -9.731) 9.731 8.506 ( 0.000 0.000 9.731) 9.731 9.167 ( 0.000 0.000 -1.053) 1.053 9.167 ( 0.000 0.000 1.053) 1.053 9.262 ( 0.000 0.000 -1.981) 1.981 9.262 ( 0.000 0.000 1.981) 1.981 ======================= Grid point 102 (38/45) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -0.293 0.000 -3.487) 3.499 0.905 ( -0.293 0.000 3.487) 3.499 0.951 ( 2.710 0.000 -8.043) 8.488 0.951 ( 2.710 0.000 8.043) 8.488 1.247 ( -0.191 0.000 -3.101) 3.107 1.247 ( -0.191 0.000 3.101) 3.107 1.334 ( 1.094 0.000 -9.015) 9.081 1.334 ( 1.094 0.000 9.015) 9.081 1.370 ( -4.374 0.000 -4.987) 6.633 1.370 ( -4.374 0.000 4.987) 6.633 1.376 ( -0.561 0.000 -3.599) 3.643 1.376 ( -0.561 0.000 3.599) 3.643 1.484 ( 2.970 0.000 -0.947) 3.118 1.484 ( 2.970 0.000 0.947) 3.118 1.625 ( -0.149 0.000 -2.273) 2.278 1.625 ( -0.149 0.000 2.273) 2.278 1.651 ( -1.758 0.000 -1.231) 2.146 1.651 ( -1.758 0.000 1.231) 2.146 1.729 ( -1.676 0.000 -3.624) 3.993 1.729 ( -1.676 0.000 3.624) 3.993 1.737 ( 1.580 0.000 -3.293) 3.653 1.737 ( 1.580 0.000 3.293) 3.653 1.801 ( 1.988 0.000 -2.259) 3.009 1.801 ( 1.988 0.000 2.259) 3.009 1.841 ( 1.607 0.000 -0.723) 1.763 1.841 ( 1.607 0.000 0.723) 1.763 1.900 ( -1.604 0.000 -2.738) 3.173 1.900 ( -1.604 0.000 2.738) 3.173 1.967 ( -0.681 0.000 -1.530) 1.674 1.967 ( -0.681 0.000 1.530) 1.674 2.028 ( 0.954 0.000 -3.019) 3.167 2.028 ( 0.954 0.000 3.019) 3.167 2.049 ( 2.755 0.000 -3.081) 4.133 2.049 ( 2.755 0.000 3.081) 4.133 2.125 ( -3.232 0.000 -2.590) 4.142 2.125 ( -3.232 0.000 2.590) 4.142 2.179 ( -2.069 0.000 -1.292) 2.439 2.179 ( -2.069 0.000 1.292) 2.439 2.195 ( 0.729 0.000 -2.756) 2.851 2.195 ( 0.729 0.000 2.756) 2.851 2.302 ( -0.032 0.000 -0.271) 0.273 2.302 ( -0.032 0.000 0.271) 0.273 2.315 ( 0.428 0.000 -2.003) 2.049 2.315 ( 0.428 0.000 2.003) 2.049 2.475 ( 1.300 0.000 -1.965) 2.356 2.475 ( 1.300 0.000 1.965) 2.356 2.591 ( 1.386 0.000 -9.546) 9.646 2.591 ( 1.386 0.000 9.546) 9.646 2.700 ( -0.736 0.000 -7.824) 7.859 2.700 ( -0.736 0.000 7.824) 7.859 2.859 ( -1.629 0.000 -0.605) 1.738 2.859 ( -1.629 0.000 0.605) 1.738 2.909 ( 1.561 0.000 -1.900) 2.459 2.909 ( 1.561 0.000 1.900) 2.459 2.994 ( -1.315 0.000 -2.098) 2.476 2.994 ( -1.315 0.000 2.098) 2.476 3.201 ( -0.290 0.000 -2.586) 2.602 3.201 ( -0.290 0.000 2.586) 2.602 3.213 ( 0.516 0.000 -1.754) 1.828 3.213 ( 0.516 0.000 1.754) 1.828 5.335 ( 0.142 0.000 -1.307) 1.315 5.335 ( 0.142 0.000 1.307) 1.315 5.370 ( 0.066 0.000 -0.648) 0.652 5.370 ( 0.066 0.000 0.648) 0.652 5.479 ( -0.379 0.000 -2.393) 2.423 5.479 ( -0.379 0.000 2.393) 2.423 5.523 ( 0.457 0.000 -0.995) 1.095 5.523 ( 0.457 0.000 0.995) 1.095 5.551 ( -0.312 0.000 -1.612) 1.642 5.551 ( -0.312 0.000 1.612) 1.642 5.591 ( 0.198 0.000 -3.587) 3.592 5.591 ( 0.198 0.000 3.587) 3.592 6.230 ( 1.076 0.000 -3.055) 3.239 6.230 ( 1.076 0.000 3.055) 3.239 6.310 ( -1.892 0.000 -2.438) 3.086 6.310 ( -1.892 0.000 2.438) 3.086 6.620 ( 0.552 0.000 -0.350) 0.654 6.620 ( 0.552 0.000 0.350) 0.654 6.646 ( 1.931 0.000 -1.159) 2.252 6.646 ( 1.931 0.000 1.159) 2.252 6.649 ( -0.747 0.000 -0.455) 0.875 6.649 ( -0.747 0.000 0.455) 0.875 6.758 ( -1.380 0.000 -2.689) 3.023 6.758 ( -1.380 0.000 2.689) 3.023 7.272 ( 4.049 0.000 -6.319) 7.505 7.272 ( 4.049 0.000 6.319) 7.505 7.448 ( 1.148 0.000 -3.989) 4.151 7.448 ( 1.148 0.000 3.989) 4.151 7.459 ( -4.303 0.000 -11.495) 12.274 7.459 ( -4.303 0.000 11.495) 12.274 7.528 ( -1.118 0.000 -5.585) 5.696 7.528 ( -1.118 0.000 5.585) 5.696 7.822 ( 1.243 0.000 -0.320) 1.283 7.822 ( 1.243 0.000 0.320) 1.283 7.882 ( -0.974 0.000 -0.779) 1.247 7.882 ( -0.974 0.000 0.779) 1.247 8.240 ( 1.176 0.000 -3.064) 3.282 8.240 ( 1.176 0.000 3.064) 3.282 8.313 ( -1.029 0.000 -3.461) 3.611 8.313 ( -1.029 0.000 3.461) 3.611 8.368 ( -0.061 0.000 -3.895) 3.895 8.368 ( -0.061 0.000 3.895) 3.895 8.514 ( 0.660 0.000 -6.617) 6.650 8.514 ( 0.660 0.000 6.617) 6.650 9.172 ( 0.455 0.000 -0.809) 0.928 9.172 ( 0.455 0.000 0.809) 0.928 9.251 ( -1.066 0.000 -1.308) 1.687 9.251 ( -1.066 0.000 1.308) 1.687 ======================= Grid point 104 (39/45) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 0.000 0.000 0.000) 0.000 0.902 ( 0.000 0.000 0.000) 0.000 0.982 ( -0.000 0.000 -0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.266 ( -0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 -0.000) 0.000 1.302 ( 0.000 0.000 -0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.366 ( 0.000 0.000 -0.000) 0.000 1.366 ( 0.000 0.000 -0.000) 0.000 1.521 ( 0.000 0.000 -0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 -0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 -0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 -0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.856 ( -0.000 0.000 -0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 -0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 -0.000) 0.000 2.055 ( -0.000 0.000 0.000) 0.000 2.073 ( -0.000 0.000 -0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 -0.000) 0.000 2.091 ( -0.000 0.000 0.000) 0.000 2.145 ( -0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.207 ( 0.000 0.000 -0.000) 0.000 2.207 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 -0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 -0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 -0.000) 0.000 2.673 ( -0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 -0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.969 ( 0.000 0.000 -0.000) 0.000 2.969 ( -0.000 0.000 0.000) 0.000 3.198 ( 0.000 0.000 0.000) 0.000 3.198 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 -0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 -0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.475 ( 0.000 0.000 -0.000) 0.000 5.475 ( 0.000 0.000 0.000) 0.000 5.526 ( -0.000 0.000 -0.000) 0.000 5.526 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 -0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 -0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 6.250 ( -0.000 0.000 -0.000) 0.000 6.250 ( -0.000 0.000 0.000) 0.000 6.281 ( 0.000 0.000 -0.000) 0.000 6.281 ( 0.000 0.000 0.000) 0.000 6.632 ( 0.000 0.000 -0.000) 0.000 6.632 ( 0.000 0.000 0.000) 0.000 6.635 ( -0.000 0.000 -0.000) 0.000 6.635 ( -0.000 0.000 0.000) 0.000 6.672 ( 0.000 0.000 0.000) 0.000 6.672 ( 0.000 0.000 0.000) 0.000 6.738 ( -0.000 0.000 0.000) 0.000 6.738 ( 0.000 0.000 0.000) 0.000 7.360 ( 0.000 0.000 -0.000) 0.000 7.360 ( -0.000 0.000 -0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.369 ( -0.000 0.000 0.000) 0.000 7.464 ( -0.000 0.000 -0.000) 0.000 7.464 ( 0.000 0.000 0.000) 0.000 7.513 ( 0.000 0.000 -0.000) 0.000 7.513 ( -0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.867 ( -0.000 0.000 -0.000) 0.000 7.867 ( 0.000 0.000 0.000) 0.000 8.257 ( 0.000 0.000 0.000) 0.000 8.257 ( 0.000 0.000 0.000) 0.000 8.298 ( 0.000 0.000 -0.000) 0.000 8.298 ( 0.000 0.000 0.000) 0.000 8.368 ( 0.000 0.000 0.000) 0.000 8.368 ( 0.000 0.000 0.000) 0.000 8.521 ( 0.000 0.000 -0.000) 0.000 8.521 ( 0.000 0.000 0.000) 0.000 9.178 ( 0.000 0.000 0.000) 0.000 9.178 ( 0.000 0.000 0.000) 0.000 9.238 ( 0.000 0.000 0.000) 0.000 9.238 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 110 (40/45) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.000 1.595 -5.082) 5.326 0.929 ( 0.000 1.595 5.082) 5.326 0.957 ( 0.000 3.318 -6.032) 6.884 0.957 ( 0.000 3.318 6.032) 6.884 1.252 ( 0.000 0.259 -1.185) 1.213 1.252 ( 0.000 0.259 1.185) 1.213 1.319 ( 0.000 -0.404 -2.432) 2.465 1.319 ( 0.000 -0.404 2.432) 2.465 1.415 ( 0.000 0.797 -2.609) 2.728 1.415 ( 0.000 0.797 2.609) 2.728 1.420 ( 0.000 -0.395 -3.975) 3.994 1.420 ( 0.000 -0.395 3.975) 3.994 1.473 ( 0.000 4.712 -1.759) 5.030 1.473 ( 0.000 4.712 1.759) 5.030 1.613 ( 0.000 -2.253 -0.099) 2.255 1.613 ( 0.000 -2.253 0.099) 2.255 1.646 ( 0.000 -2.235 -1.076) 2.480 1.646 ( 0.000 -2.235 1.076) 2.480 1.703 ( 0.000 1.553 -0.684) 1.697 1.703 ( 0.000 1.553 0.684) 1.697 1.742 ( 0.000 0.821 -5.445) 5.507 1.742 ( 0.000 0.821 5.445) 5.507 1.788 ( 0.000 -1.499 -3.551) 3.854 1.788 ( 0.000 -1.499 3.551) 3.854 1.847 ( 0.000 1.270 -0.999) 1.616 1.847 ( 0.000 1.270 0.999) 1.616 1.937 ( 0.000 0.761 -1.088) 1.328 1.937 ( 0.000 0.761 1.088) 1.328 1.974 ( 0.000 -1.006 -2.325) 2.534 1.974 ( 0.000 -1.006 2.325) 2.534 1.994 ( 0.000 1.192 -0.503) 1.294 1.994 ( 0.000 1.192 0.503) 1.294 2.040 ( 0.000 0.234 -0.651) 0.692 2.040 ( 0.000 0.234 0.651) 0.692 2.115 ( 0.000 -3.693 -2.528) 4.475 2.115 ( 0.000 -3.693 2.528) 4.475 2.163 ( 0.000 -2.103 -0.153) 2.109 2.163 ( 0.000 -2.103 0.153) 2.109 2.197 ( 0.000 -0.573 -1.043) 1.190 2.197 ( 0.000 -0.573 1.043) 1.190 2.290 ( 0.000 0.812 -1.139) 1.399 2.290 ( 0.000 0.812 1.139) 1.399 2.382 ( 0.000 4.495 -0.474) 4.520 2.382 ( 0.000 4.495 0.474) 4.520 2.470 ( 0.000 1.295 -2.268) 2.612 2.470 ( 0.000 1.295 2.268) 2.612 2.596 ( 0.000 0.619 -8.230) 8.253 2.596 ( 0.000 0.619 8.230) 8.253 2.684 ( 0.000 -1.358 -7.036) 7.166 2.684 ( 0.000 -1.358 7.036) 7.166 2.854 ( 0.000 -1.650 -1.194) 2.036 2.854 ( 0.000 -1.650 1.194) 2.036 2.919 ( 0.000 1.561 -0.197) 1.574 2.919 ( 0.000 1.561 0.197) 1.574 3.002 ( 0.000 -0.019 -1.494) 1.494 3.002 ( 0.000 -0.019 1.494) 1.495 3.174 ( 0.000 -2.182 -1.842) 2.856 3.174 ( 0.000 -2.182 1.842) 2.856 3.195 ( 0.000 -1.979 -0.051) 1.980 3.195 ( 0.000 -1.979 0.051) 1.980 5.304 ( 0.000 -2.402 -1.861) 3.038 5.304 ( 0.000 -2.402 1.861) 3.038 5.346 ( 0.000 -1.369 -0.628) 1.506 5.346 ( 0.000 -1.369 0.628) 1.506 5.472 ( 0.000 -1.565 -2.743) 3.158 5.472 ( 0.000 -1.565 2.743) 3.158 5.498 ( 0.000 -2.266 -3.070) 3.815 5.498 ( 0.000 -2.266 3.070) 3.815 5.598 ( 0.000 3.852 -2.993) 4.878 5.598 ( 0.000 3.852 2.993) 4.878 5.612 ( 0.000 2.396 -3.900) 4.577 5.612 ( 0.000 2.396 3.900) 4.577 6.239 ( 0.000 1.763 -3.040) 3.515 6.239 ( 0.000 1.763 3.040) 3.515 6.348 ( 0.000 1.885 -1.671) 2.519 6.348 ( 0.000 1.885 1.671) 2.519 6.521 ( 0.000 -5.190 -1.182) 5.323 6.521 ( 0.000 -5.190 1.182) 5.323 6.600 ( 0.000 -4.202 -0.875) 4.292 6.600 ( 0.000 -4.202 0.875) 4.292 6.692 ( 0.000 2.624 -0.760) 2.732 6.692 ( 0.000 2.624 0.760) 2.732 6.827 ( 0.000 3.903 -1.568) 4.206 6.827 ( 0.000 3.903 1.568) 4.206 7.240 ( 0.000 0.499 -4.048) 4.078 7.240 ( 0.000 0.499 4.048) 4.078 7.403 ( 0.000 -2.425 -0.771) 2.544 7.403 ( 0.000 -2.425 0.771) 2.544 7.529 ( 0.000 2.006 -8.211) 8.453 7.529 ( 0.000 2.006 8.211) 8.453 7.551 ( 0.000 1.119 -6.081) 6.184 7.551 ( 0.000 1.119 6.081) 6.184 7.796 ( 0.000 -1.255 -0.864) 1.523 7.796 ( 0.000 -1.255 0.864) 1.523 7.884 ( 0.000 -0.643 -0.654) 0.917 7.884 ( 0.000 -0.643 0.654) 0.917 8.235 ( 0.000 0.443 -2.822) 2.857 8.235 ( 0.000 0.443 2.822) 2.857 8.324 ( 0.000 0.199 -3.203) 3.210 8.324 ( 0.000 0.199 3.203) 3.210 8.375 ( 0.000 0.613 -4.762) 4.801 8.375 ( 0.000 0.613 4.762) 4.801 8.501 ( 0.000 -0.463 -8.089) 8.102 8.501 ( 0.000 -0.463 8.089) 8.102 9.174 ( 0.000 0.650 -0.966) 1.164 9.174 ( 0.000 0.650 0.966) 1.164 9.249 ( 0.000 -1.236 -1.642) 2.055 9.249 ( 0.000 -1.236 1.642) 2.055 ======================= Grid point 112 (41/45) ======================= q-point: ( 0.25 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.274 2.235 -2.669) 3.492 0.934 ( 0.274 2.235 2.669) 3.492 0.965 ( 0.917 1.775 -6.289) 6.599 0.965 ( 0.917 1.775 6.289) 6.599 1.251 ( 0.432 0.929 -3.083) 3.249 1.251 ( 0.432 0.929 3.083) 3.249 1.327 ( 0.082 -0.023 -3.542) 3.543 1.327 ( 0.082 -0.023 3.542) 3.543 1.404 ( -0.790 1.679 -3.195) 3.695 1.404 ( -0.790 1.679 3.195) 3.695 1.439 ( 1.060 1.209 -3.945) 4.260 1.439 ( 1.060 1.209 3.945) 4.260 1.465 ( -0.007 3.011 -3.567) 4.668 1.465 ( -0.007 3.011 3.567) 4.668 1.589 ( -2.252 -4.774 -1.853) 5.594 1.589 ( -2.252 -4.774 1.853) 5.594 1.632 ( -0.016 -0.793 -2.978) 3.082 1.632 ( -0.016 -0.793 2.978) 3.082 1.701 ( -2.256 2.426 -0.814) 3.412 1.701 ( -2.256 2.426 0.814) 3.412 1.761 ( 3.496 -1.709 -2.717) 4.746 1.761 ( 3.496 -1.709 2.717) 4.746 1.810 ( 1.241 0.857 -1.708) 2.279 1.810 ( 1.241 0.857 1.708) 2.279 1.854 ( 0.527 0.742 -0.718) 1.159 1.854 ( 0.527 0.742 0.718) 1.159 1.911 ( -2.724 0.626 -1.195) 3.040 1.911 ( -2.724 0.626 1.195) 3.040 1.963 ( -0.385 -0.040 -0.363) 0.531 1.963 ( -0.385 -0.040 0.363) 0.531 2.009 ( 1.287 -1.525 -0.084) 1.997 2.009 ( 1.287 -1.525 0.084) 1.997 2.037 ( 0.087 -0.604 -1.126) 1.281 2.037 ( 0.087 -0.604 1.126) 1.281 2.101 ( -1.183 -3.020 -1.673) 3.649 2.101 ( -1.183 -3.020 1.673) 3.649 2.174 ( 0.883 -0.420 -1.127) 1.492 2.174 ( 0.883 -0.420 1.127) 1.492 2.201 ( -0.019 0.571 -1.328) 1.446 2.201 ( -0.019 0.571 1.328) 1.446 2.295 ( 0.820 0.677 -0.812) 1.338 2.295 ( 0.820 0.677 0.812) 1.338 2.369 ( -1.782 3.373 -1.451) 4.081 2.369 ( -1.782 3.373 1.451) 4.081 2.487 ( 1.638 1.204 -1.656) 2.622 2.487 ( 1.638 1.204 1.656) 2.622 2.598 ( 0.797 0.655 -7.523) 7.593 2.598 ( 0.797 0.655 7.523) 7.593 2.689 ( -0.004 -0.990 -6.752) 6.824 2.689 ( -0.004 -0.990 6.752) 6.824 2.837 ( -1.731 -1.602 -0.792) 2.488 2.837 ( -1.731 -1.602 0.792) 2.488 2.928 ( 1.374 1.320 -1.701) 2.554 2.928 ( 1.374 1.320 1.701) 2.554 2.995 ( -0.986 0.403 -1.049) 1.495 2.995 ( -0.986 0.403 1.049) 1.495 3.173 ( -0.179 -2.479 -1.807) 3.073 3.173 ( -0.179 -2.479 1.807) 3.073 3.196 ( 0.147 -1.994 -0.438) 2.047 3.196 ( 0.147 -1.994 0.438) 2.047 5.309 ( 0.456 -2.071 -1.507) 2.601 5.309 ( 0.456 -2.071 1.507) 2.601 5.345 ( -0.192 -1.686 -0.659) 1.820 5.345 ( -0.192 -1.686 0.659) 1.820 5.466 ( -0.428 -1.517 -1.377) 2.093 5.466 ( -0.428 -1.517 1.377) 2.093 5.503 ( 0.379 -2.489 -1.619) 2.993 5.503 ( 0.379 -2.489 1.619) 2.993 5.589 ( -0.583 3.718 -1.004) 3.895 5.589 ( -0.583 3.718 1.004) 3.895 5.619 ( 0.477 2.627 -1.524) 3.074 5.619 ( 0.477 2.627 1.524) 3.074 6.250 ( 1.258 1.938 -2.830) 3.654 6.250 ( 1.258 1.938 2.830) 3.654 6.330 ( -1.912 1.951 -1.970) 3.368 6.330 ( -1.912 1.951 1.970) 3.368 6.532 ( 1.092 -5.239 -1.227) 5.491 6.532 ( 1.092 -5.239 1.227) 5.491 6.587 ( -1.333 -4.590 -1.040) 4.892 6.587 ( -1.333 -4.590 1.040) 4.892 6.712 ( 2.093 3.014 -0.932) 3.785 6.712 ( 2.093 3.014 0.932) 3.785 6.811 ( -1.737 3.627 -1.480) 4.285 6.811 ( -1.737 3.627 1.480) 4.285 7.277 ( 3.893 0.429 -5.237) 6.540 7.277 ( 3.893 0.429 5.237) 6.540 7.405 ( -0.379 -2.349 -1.368) 2.745 7.405 ( -0.379 -2.349 1.368) 2.745 7.500 ( -2.448 2.154 -5.499) 6.394 7.500 ( -2.448 2.154 5.499) 6.394 7.538 ( -1.337 0.878 -5.468) 5.697 7.538 ( -1.337 0.878 5.468) 5.697 7.811 ( 1.457 -0.982 -0.381) 1.798 7.811 ( 1.457 -0.982 0.381) 1.798 7.875 ( -0.995 -0.684 -0.691) 1.391 7.875 ( -0.995 -0.684 0.691) 1.391 8.245 ( 1.108 0.367 -2.670) 2.915 8.245 ( 1.108 0.367 2.670) 2.915 8.309 ( -1.440 -0.222 -2.769) 3.129 8.309 ( -1.440 -0.222 2.769) 3.129 8.385 ( 0.679 1.449 -3.770) 4.096 8.385 ( 0.679 1.449 3.770) 4.096 8.505 ( 0.348 -0.844 -5.898) 5.968 8.505 ( 0.348 -0.844 5.898) 5.968 9.177 ( 0.319 0.518 -0.733) 0.953 9.177 ( 0.319 0.518 0.733) 0.953 9.240 ( -0.866 -1.038 -1.088) 1.735 9.240 ( -0.866 -1.038 1.088) 1.735 ======================= Grid point 114 (42/45) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 0.000 3.105 0.000) 3.105 0.936 ( 0.000 3.105 0.000) 3.105 0.976 ( -0.000 0.007 -0.000) 0.007 0.976 ( 0.000 0.007 0.000) 0.007 1.268 ( 0.000 0.782 0.000) 0.782 1.268 ( -0.000 0.782 0.000) 0.782 1.312 ( -0.000 1.179 -0.000) 1.179 1.312 ( 0.000 1.179 0.000) 1.179 1.402 ( 0.000 2.536 0.000) 2.536 1.402 ( 0.000 2.536 0.000) 2.536 1.436 ( -0.000 6.197 -0.000) 6.197 1.436 ( 0.000 6.197 0.000) 6.197 1.478 ( 0.000 -2.768 -0.000) 2.768 1.478 ( 0.000 -2.768 -0.000) 2.768 1.564 ( 0.000 -5.348 0.000) 5.348 1.564 ( 0.000 -5.348 0.000) 5.348 1.643 ( -0.000 -1.411 0.000) 1.411 1.643 ( 0.000 -1.411 0.000) 1.411 1.667 ( -0.000 3.138 -0.000) 3.138 1.667 ( 0.000 3.138 -0.000) 3.138 1.804 ( 0.000 -0.256 0.000) 0.256 1.804 ( 0.000 -0.256 0.000) 0.256 1.820 ( 0.000 -2.181 0.000) 2.181 1.820 ( 0.000 -2.181 0.000) 2.181 1.867 ( -0.001 0.592 -0.001) 0.592 1.867 ( 0.000 0.592 0.000) 0.592 1.867 ( 0.000 2.343 -0.000) 2.343 1.867 ( 0.001 2.343 0.001) 2.343 1.961 ( 0.000 -0.076 0.000) 0.076 1.961 ( 0.000 -0.076 0.000) 0.076 2.027 ( 0.000 -3.221 -0.000) 3.221 2.027 ( 0.000 -3.221 -0.000) 3.221 2.038 ( 0.000 -1.803 0.000) 1.803 2.038 ( 0.000 -1.803 0.000) 1.803 2.089 ( -0.000 -1.790 -0.000) 1.790 2.089 ( 0.000 -1.790 0.000) 1.790 2.177 ( 0.000 2.004 0.000) 2.004 2.177 ( 0.000 2.004 0.000) 2.004 2.203 ( 0.000 0.448 -0.000) 0.448 2.203 ( 0.000 0.448 0.000) 0.448 2.319 ( 0.000 1.545 -0.000) 1.545 2.319 ( 0.000 1.545 0.000) 1.545 2.331 ( -0.000 1.895 -0.000) 1.895 2.331 ( -0.000 1.895 0.000) 1.895 2.507 ( 0.000 1.577 0.000) 1.577 2.507 ( 0.000 1.577 0.000) 1.577 2.613 ( 0.000 -1.411 -0.000) 1.411 2.613 ( 0.000 -1.411 0.000) 1.411 2.685 ( 0.000 1.400 -0.000) 1.400 2.685 ( 0.000 1.400 0.000) 1.400 2.815 ( -0.000 -2.129 0.000) 2.129 2.815 ( 0.000 -2.129 0.000) 2.129 2.963 ( -0.000 1.985 -0.000) 1.985 2.963 ( 0.000 1.985 0.000) 1.985 2.966 ( -0.000 -0.088 -0.000) 0.088 2.966 ( -0.000 -0.088 0.000) 0.088 3.170 ( 0.000 -2.644 0.000) 2.644 3.170 ( 0.000 -2.644 0.000) 2.644 3.198 ( 0.000 -2.103 0.000) 2.103 3.198 ( 0.000 -2.103 0.000) 2.103 5.315 ( 0.000 -1.558 0.000) 1.558 5.315 ( 0.000 -1.558 0.000) 1.558 5.342 ( 0.000 -2.188 -0.000) 2.188 5.342 ( 0.000 -2.188 0.000) 2.188 5.462 ( 0.000 -1.494 -0.000) 1.494 5.462 ( 0.000 -1.494 0.000) 1.494 5.507 ( 0.000 -2.689 -0.000) 2.689 5.507 ( 0.000 -2.689 0.000) 2.689 5.583 ( 0.000 3.789 0.000) 3.789 5.583 ( 0.000 3.789 0.000) 3.789 5.624 ( 0.000 2.657 -0.000) 2.657 5.624 ( 0.000 2.657 0.000) 2.657 6.274 ( -0.000 2.403 -0.000) 2.403 6.274 ( -0.000 2.403 0.000) 2.403 6.298 ( 0.000 1.717 -0.000) 1.717 6.298 ( 0.000 1.717 0.000) 1.717 6.551 ( 0.000 -5.102 -0.000) 5.102 6.551 ( -0.000 -5.102 0.000) 5.102 6.566 ( -0.000 -5.120 0.000) 5.120 6.566 ( 0.000 -5.120 0.000) 5.120 6.746 ( 0.000 4.006 0.000) 4.006 6.746 ( 0.000 4.006 0.000) 4.006 6.781 ( -0.000 2.726 0.000) 2.726 6.781 ( 0.000 2.726 0.000) 2.726 7.355 ( -0.000 -0.415 -0.000) 0.415 7.355 ( 0.000 -0.415 -0.000) 0.415 7.363 ( -0.000 -0.521 0.000) 0.521 7.363 ( -0.000 -0.521 0.000) 0.521 7.479 ( 0.000 1.387 -0.000) 1.387 7.479 ( 0.000 1.387 0.000) 1.387 7.520 ( 0.000 0.582 -0.000) 0.582 7.520 ( 0.000 0.582 0.000) 0.582 7.832 ( 0.000 -0.644 0.000) 0.644 7.832 ( 0.000 -0.644 0.000) 0.644 7.859 ( -0.000 -0.811 0.000) 0.811 7.859 ( -0.000 -0.811 0.000) 0.811 8.263 ( -0.000 0.541 -0.000) 0.541 8.263 ( 0.000 0.541 0.000) 0.541 8.288 ( 0.000 -0.697 -0.000) 0.697 8.288 ( 0.000 -0.697 0.000) 0.697 8.391 ( 0.000 2.064 -0.000) 2.064 8.391 ( 0.000 2.064 0.000) 2.064 8.509 ( 0.000 -1.204 -0.000) 1.204 8.509 ( 0.000 -1.204 0.000) 1.204 9.181 ( 0.000 0.344 0.000) 0.344 9.181 ( 0.000 0.344 0.000) 0.344 9.230 ( 0.000 -0.798 0.000) 0.798 9.230 ( 0.000 -0.798 0.000) 0.798 ======================= Grid point 120 (43/45) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 0.000 0.599 -1.776) 1.874 0.952 ( 0.000 0.599 1.776) 1.874 1.016 ( 0.000 2.061 -2.283) 3.076 1.016 ( 0.000 2.061 2.283) 3.076 1.285 ( 0.000 3.227 -0.599) 3.283 1.285 ( 0.000 3.227 0.599) 3.283 1.324 ( 0.000 0.687 -1.834) 1.958 1.324 ( 0.000 0.687 1.834) 1.958 1.369 ( 0.000 -3.812 -0.969) 3.933 1.369 ( 0.000 -3.812 0.969) 3.933 1.399 ( 0.000 -1.626 -1.370) 2.126 1.399 ( 0.000 -1.626 1.370) 2.126 1.564 ( 0.000 0.733 -0.370) 0.821 1.564 ( 0.000 0.733 0.370) 0.821 1.590 ( 0.000 0.487 -2.631) 2.676 1.590 ( 0.000 0.487 2.631) 2.676 1.649 ( 0.000 2.325 -2.565) 3.462 1.649 ( 0.000 2.325 2.565) 3.462 1.713 ( 0.000 0.377 -2.816) 2.841 1.713 ( 0.000 0.377 2.816) 2.841 1.743 ( 0.000 0.635 -4.169) 4.217 1.743 ( 0.000 0.635 4.169) 4.217 1.812 ( 0.000 3.613 -0.516) 3.650 1.812 ( 0.000 3.613 0.516) 3.650 1.860 ( 0.000 -1.134 -1.010) 1.518 1.860 ( 0.000 -1.134 1.010) 1.518 1.922 ( 0.000 -0.854 -0.075) 0.857 1.922 ( 0.000 -0.854 0.075) 0.857 1.977 ( 0.000 -1.808 -0.415) 1.855 1.977 ( 0.000 -1.808 0.415) 1.855 1.985 ( 0.000 -3.223 -0.122) 3.225 1.985 ( 0.000 -3.223 0.122) 3.225 2.006 ( 0.000 0.446 -1.260) 1.337 2.006 ( 0.000 0.446 1.260) 1.337 2.073 ( 0.000 -0.606 -1.416) 1.540 2.073 ( 0.000 -0.606 1.416) 1.540 2.142 ( 0.000 -0.515 -0.011) 0.516 2.142 ( 0.000 -0.515 0.011) 0.516 2.200 ( 0.000 1.000 -0.425) 1.087 2.200 ( 0.000 1.000 0.425) 1.087 2.305 ( 0.000 0.457 -0.439) 0.634 2.305 ( 0.000 0.457 0.439) 0.634 2.429 ( 0.000 0.660 -0.485) 0.820 2.429 ( 0.000 0.660 0.485) 0.820 2.520 ( 0.000 2.934 -2.785) 4.045 2.520 ( 0.000 2.934 2.785) 4.045 2.603 ( 0.000 0.357 -4.826) 4.839 2.603 ( 0.000 0.357 4.826) 4.839 2.644 ( 0.000 -2.643 -2.929) 3.946 2.644 ( 0.000 -2.643 2.929) 3.946 2.833 ( 0.000 -0.365 -0.970) 1.036 2.833 ( 0.000 -0.365 0.970) 1.036 2.935 ( 0.000 0.039 -0.208) 0.212 2.935 ( 0.000 0.039 0.208) 0.212 3.031 ( 0.000 3.329 -1.853) 3.810 3.031 ( 0.000 3.329 1.853) 3.810 3.118 ( 0.000 -4.037 -3.519) 5.356 3.118 ( 0.000 -4.037 3.519) 5.356 3.156 ( 0.000 -1.120 -0.748) 1.347 3.156 ( 0.000 -1.120 0.748) 1.347 5.267 ( 0.000 -1.159 -0.862) 1.444 5.267 ( 0.000 -1.159 0.862) 1.444 5.335 ( 0.000 0.105 -0.036) 0.111 5.335 ( 0.000 0.105 0.036) 0.111 5.436 ( 0.000 -1.737 -1.284) 2.160 5.436 ( 0.000 -1.737 1.284) 2.160 5.455 ( 0.000 -1.398 -1.246) 1.873 5.455 ( 0.000 -1.398 1.246) 1.873 5.655 ( 0.000 1.498 -1.346) 2.014 5.655 ( 0.000 1.498 1.346) 2.014 5.662 ( 0.000 2.075 -1.163) 2.378 5.662 ( 0.000 2.075 1.163) 2.378 6.277 ( 0.000 1.718 -1.833) 2.512 6.277 ( 0.000 1.718 1.833) 2.512 6.378 ( 0.000 0.202 -0.059) 0.210 6.378 ( 0.000 0.202 0.059) 0.210 6.454 ( 0.000 -0.736 -0.303) 0.796 6.454 ( 0.000 -0.736 0.303) 0.796 6.522 ( 0.000 -3.443 -0.998) 3.585 6.522 ( 0.000 -3.443 0.998) 3.585 6.725 ( 0.000 0.866 -0.447) 0.974 6.725 ( 0.000 0.866 0.447) 0.974 6.883 ( 0.000 1.645 -0.451) 1.706 6.883 ( 0.000 1.645 0.451) 1.706 7.250 ( 0.000 0.476 -1.692) 1.758 7.250 ( 0.000 0.476 1.692) 1.758 7.365 ( 0.000 -1.272 -0.130) 1.278 7.365 ( 0.000 -1.272 0.130) 1.278 7.557 ( 0.000 0.794 -2.496) 2.619 7.557 ( 0.000 0.794 2.496) 2.619 7.574 ( 0.000 0.954 -2.055) 2.265 7.574 ( 0.000 0.954 2.055) 2.265 7.772 ( 0.000 -0.930 -0.416) 1.019 7.772 ( 0.000 -0.930 0.416) 1.019 7.873 ( 0.000 -0.401 -0.303) 0.503 7.873 ( 0.000 -0.401 0.303) 0.503 8.240 ( 0.000 0.113 -1.116) 1.121 8.240 ( 0.000 0.113 1.116) 1.121 8.330 ( 0.000 0.239 -1.454) 1.474 8.330 ( 0.000 0.239 1.454) 1.474 8.388 ( 0.000 0.485 -1.809) 1.873 8.388 ( 0.000 0.485 1.809) 1.873 8.492 ( 0.000 -0.391 -3.310) 3.333 8.492 ( 0.000 -0.391 3.310) 3.333 9.192 ( 0.000 1.189 -0.827) 1.448 9.192 ( 0.000 1.189 0.827) 1.448 9.221 ( 0.000 -1.544 -1.040) 1.862 9.221 ( 0.000 -1.544 1.040) 1.862 ======================= Grid point 122 (44/45) ======================= q-point: ( 0.25 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 1.205 0.775 -0.939) 1.713 0.962 ( 1.205 0.775 0.939) 1.713 1.011 ( -0.702 1.861 -2.343) 3.074 1.011 ( -0.702 1.861 2.343) 3.074 1.292 ( 0.742 3.336 -2.434) 4.195 1.292 ( 0.742 3.336 2.434) 4.195 1.343 ( 1.192 1.620 -1.942) 2.795 1.343 ( 1.192 1.620 1.942) 2.795 1.370 ( 0.397 -3.477 -1.864) 3.965 1.370 ( 0.397 -3.477 1.864) 3.965 1.410 ( 1.448 -3.198 -3.454) 4.925 1.410 ( 1.448 -3.198 3.454) 4.925 1.505 ( -4.137 0.129 -1.194) 4.308 1.505 ( -4.137 0.129 1.194) 4.308 1.567 ( -2.405 -0.133 -1.952) 3.101 1.567 ( -2.405 -0.133 1.952) 3.101 1.676 ( 1.920 5.068 -0.997) 5.510 1.676 ( 1.920 5.068 0.997) 5.510 1.729 ( 0.146 -0.050 -2.467) 2.472 1.729 ( 0.146 -0.050 2.467) 2.472 1.746 ( 1.442 0.745 -3.442) 3.806 1.746 ( 1.442 0.745 3.442) 3.806 1.830 ( 0.676 2.649 -1.037) 2.924 1.830 ( 0.676 2.649 1.037) 2.924 1.865 ( 0.245 -0.032 -0.730) 0.771 1.865 ( 0.245 -0.032 0.730) 0.771 1.908 ( -0.515 -1.282 -1.126) 1.783 1.908 ( -0.515 -1.282 1.126) 1.783 1.967 ( -1.179 -3.137 -2.720) 4.316 1.967 ( -1.179 -3.137 2.720) 4.316 1.977 ( -0.594 -2.626 -1.809) 3.244 1.977 ( -0.594 -2.626 1.809) 3.244 1.992 ( -1.258 1.252 -1.042) 2.058 1.992 ( -1.258 1.252 1.042) 2.058 2.047 ( -1.368 -2.358 -1.183) 2.972 2.047 ( -1.368 -2.358 1.183) 2.972 2.178 ( 2.510 0.237 -0.879) 2.670 2.178 ( 2.510 0.237 0.879) 2.670 2.213 ( 0.891 0.832 -0.494) 1.315 2.213 ( 0.891 0.832 0.494) 1.315 2.315 ( 1.347 0.870 -0.462) 1.669 2.315 ( 1.347 0.870 0.462) 1.669 2.414 ( -2.315 1.167 -0.529) 2.646 2.414 ( -2.315 1.167 0.529) 2.646 2.513 ( 0.875 1.083 -2.383) 2.760 2.513 ( 0.875 1.083 2.383) 2.760 2.606 ( -1.296 0.127 -4.314) 4.506 2.606 ( -1.296 0.127 4.314) 4.506 2.669 ( 3.407 -0.842 -2.828) 4.507 2.669 ( 3.407 -0.842 2.828) 4.507 2.816 ( -2.247 -0.484 -0.378) 2.329 2.816 ( -2.247 -0.484 0.378) 2.329 2.943 ( 1.370 0.229 -0.666) 1.540 2.943 ( 1.370 0.229 0.666) 1.540 3.024 ( -1.213 2.364 -1.501) 3.052 3.024 ( -1.213 2.364 1.501) 3.052 3.119 ( 0.231 -2.874 -2.746) 3.982 3.119 ( 0.231 -2.874 2.746) 3.982 3.153 ( -0.342 -1.709 -0.780) 1.909 3.153 ( -0.342 -1.709 0.780) 1.909 5.277 ( 1.105 -0.968 -0.777) 1.662 5.277 ( 1.105 -0.968 0.777) 1.662 5.327 ( -0.951 -0.225 -0.224) 1.003 5.327 ( -0.951 -0.225 0.224) 1.003 5.436 ( -0.011 -1.169 -0.890) 1.469 5.436 ( -0.011 -1.169 0.890) 1.469 5.454 ( -0.061 -1.851 -0.886) 2.053 5.454 ( -0.061 -1.851 0.886) 2.053 5.652 ( -0.202 2.180 -0.792) 2.328 5.652 ( -0.202 2.180 0.792) 2.328 5.664 ( 0.131 1.380 -0.706) 1.556 5.664 ( 0.131 1.380 0.706) 1.556 6.292 ( 1.718 1.976 -1.774) 3.162 6.292 ( 1.718 1.976 1.774) 3.162 6.368 ( -1.225 1.248 -0.682) 1.876 6.368 ( -1.225 1.248 0.682) 1.876 6.455 ( 0.298 -1.736 -0.681) 1.889 6.455 ( 0.298 -1.736 0.681) 1.889 6.502 ( -1.915 -3.832 -1.282) 4.472 6.502 ( -1.915 -3.832 1.282) 4.472 6.751 ( 2.716 1.047 -0.461) 2.947 6.751 ( 2.716 1.047 0.461) 2.947 6.863 ( -2.241 1.504 -0.465) 2.739 6.863 ( -2.241 1.504 0.465) 2.739 7.286 ( 3.611 0.442 -2.210) 4.256 7.286 ( 3.611 0.442 2.210) 4.256 7.369 ( 0.224 -1.151 -0.289) 1.208 7.369 ( 0.224 -1.151 0.289) 1.208 7.533 ( -2.169 1.112 -3.924) 4.619 7.533 ( -2.169 1.112 3.924) 4.619 7.552 ( -2.182 0.361 -3.988) 4.560 7.552 ( -2.182 0.361 3.988) 4.560 7.794 ( 2.064 -0.596 -0.283) 2.167 7.794 ( 2.064 -0.596 0.283) 2.167 7.862 ( -1.168 -0.478 -0.319) 1.302 7.862 ( -1.168 -0.478 0.319) 1.302 8.250 ( 1.069 0.104 -1.061) 1.510 8.250 ( 1.069 0.104 1.061) 1.510 8.308 ( -1.798 0.082 -1.114) 2.117 8.308 ( -1.798 0.082 1.114) 2.117 8.412 ( 1.956 1.110 -2.198) 3.144 8.412 ( 1.956 1.110 2.198) 3.144 8.486 ( -0.583 -0.864 -3.074) 3.246 8.486 ( -0.583 -0.864 3.074) 3.246 9.192 ( 0.016 1.018 -0.608) 1.186 9.192 ( 0.016 1.018 0.608) 1.186 9.216 ( -0.457 -1.331 -0.714) 1.579 9.216 ( -0.457 -1.331 0.714) 1.579 ======================= Grid point 124 (45/45) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -0.000 1.644 0.000) 1.644 0.989 ( 0.000 1.644 0.000) 1.644 0.990 ( -0.000 1.035 -0.000) 1.035 0.990 ( 0.000 1.035 -0.000) 1.035 1.304 ( -0.000 2.992 0.000) 2.992 1.304 ( 0.000 2.992 0.000) 2.992 1.340 ( -0.000 1.120 -0.000) 1.120 1.340 ( 0.000 1.120 0.000) 1.120 1.400 ( -0.000 -1.879 -0.000) 1.879 1.400 ( 0.000 -1.879 0.000) 1.879 1.411 ( -0.000 -4.724 0.000) 4.724 1.411 ( 0.000 -4.724 0.000) 4.724 1.479 ( 0.000 2.238 0.000) 2.238 1.479 ( 0.000 2.238 0.000) 2.238 1.526 ( -0.000 -2.094 0.000) 2.094 1.526 ( 0.000 -2.094 0.000) 2.094 1.711 ( -0.000 6.471 0.000) 6.471 1.711 ( 0.000 6.471 0.000) 6.471 1.715 ( -0.000 1.857 -0.000) 1.857 1.715 ( 0.000 1.857 -0.000) 1.857 1.772 ( -0.000 -0.714 0.000) 0.714 1.772 ( 0.000 -0.714 0.000) 0.714 1.807 ( 0.000 0.341 0.000) 0.341 1.807 ( 0.000 0.341 0.000) 0.341 1.891 ( -0.000 1.725 -0.000) 1.725 1.891 ( 0.000 1.725 0.000) 1.725 1.897 ( -0.000 -0.196 -0.000) 0.196 1.897 ( 0.000 -0.196 0.000) 0.196 1.960 ( -0.000 -2.158 -0.000) 2.158 1.960 ( 0.000 -2.158 -0.000) 2.158 1.964 ( -0.000 -5.259 0.000) 5.259 1.964 ( 0.000 -5.259 0.000) 5.259 1.979 ( 0.000 1.266 -0.000) 1.266 1.979 ( 0.000 1.266 0.000) 1.266 2.035 ( -0.000 -3.290 -0.000) 3.290 2.035 ( 0.000 -3.290 0.000) 3.290 2.209 ( -0.000 1.158 0.000) 1.158 2.209 ( 0.000 1.158 0.000) 1.158 2.215 ( -0.000 0.395 -0.000) 0.395 2.215 ( 0.000 0.395 0.000) 0.395 2.354 ( -0.000 1.584 0.000) 1.584 2.354 ( 0.000 1.584 0.000) 1.584 2.362 ( -0.000 0.815 0.000) 0.815 2.362 ( 0.000 0.815 -0.000) 0.815 2.540 ( -0.000 1.799 0.000) 1.799 2.540 ( 0.000 1.799 0.000) 1.799 2.578 ( 0.000 -2.116 0.000) 2.116 2.578 ( 0.000 -2.116 0.000) 2.116 2.725 ( 0.000 2.533 -0.000) 2.533 2.725 ( 0.000 2.533 0.000) 2.533 2.772 ( 0.000 -2.320 0.000) 2.320 2.772 ( 0.000 -2.320 0.000) 2.320 2.976 ( 0.000 1.241 -0.000) 1.241 2.976 ( -0.000 1.241 0.000) 1.241 2.993 ( -0.000 0.445 0.000) 0.445 2.993 ( 0.000 0.445 0.000) 0.445 3.124 ( 0.000 -1.089 0.000) 1.089 3.124 ( 0.000 -1.089 0.000) 1.089 3.148 ( 0.000 -2.760 0.000) 2.760 3.148 ( 0.000 -2.760 0.000) 2.760 5.297 ( -0.000 -0.130 0.000) 0.130 5.297 ( 0.000 -0.130 0.000) 0.130 5.308 ( -0.000 -1.196 -0.000) 1.196 5.308 ( 0.000 -1.196 -0.000) 1.196 5.436 ( 0.000 -0.580 0.000) 0.580 5.436 ( 0.000 -0.580 0.000) 0.580 5.453 ( 0.000 -2.331 -0.000) 2.331 5.453 ( 0.000 -2.331 0.000) 2.331 5.650 ( 0.000 2.526 -0.000) 2.526 5.650 ( 0.000 2.526 0.000) 2.526 5.665 ( 0.000 1.021 0.000) 1.021 5.665 ( 0.000 1.021 0.000) 1.021 6.328 ( -0.000 2.685 0.000) 2.685 6.328 ( -0.000 2.685 0.000) 2.685 6.337 ( 0.000 1.843 -0.000) 1.843 6.337 ( 0.000 1.843 0.000) 1.843 6.466 ( 0.000 -3.164 -0.000) 3.164 6.466 ( 0.000 -3.164 0.000) 3.164 6.473 ( -0.000 -3.779 -0.000) 3.779 6.473 ( -0.000 -3.779 0.000) 3.779 6.804 ( -0.000 1.902 0.000) 1.902 6.804 ( 0.000 1.902 0.000) 1.902 6.815 ( -0.000 0.686 0.000) 0.686 6.815 ( 0.000 0.686 0.000) 0.686 7.350 ( 0.000 -0.067 -0.000) 0.067 7.350 ( 0.000 -0.067 -0.000) 0.067 7.353 ( 0.000 -0.400 0.000) 0.400 7.353 ( -0.000 -0.400 0.000) 0.400 7.507 ( 0.000 1.402 0.000) 1.402 7.507 ( -0.000 1.402 0.000) 1.402 7.525 ( 0.000 -0.298 -0.000) 0.298 7.525 ( 0.000 -0.298 0.000) 0.298 7.825 ( 0.000 0.198 0.000) 0.198 7.825 ( 0.000 0.198 0.000) 0.198 7.839 ( -0.000 -1.089 0.000) 1.089 7.839 ( 0.000 -1.089 0.000) 1.089 8.273 ( -0.000 0.395 -0.000) 0.395 8.273 ( 0.000 0.395 -0.000) 0.395 8.279 ( -0.000 -0.289 0.000) 0.289 8.279 ( 0.000 -0.289 0.000) 0.289 8.435 ( -0.000 2.356 -0.000) 2.356 8.435 ( 0.000 2.356 -0.000) 2.356 8.477 ( 0.000 -2.046 -0.000) 2.046 8.477 ( 0.000 -2.046 0.000) 2.046 9.192 ( 0.000 0.812 0.000) 0.812 9.192 ( 0.000 0.812 0.000) 0.812 9.211 ( 0.000 -1.083 0.000) 1.083 9.211 ( 0.000 -1.083 0.000) 1.083 =================== 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 3/17280 10.0 47.882 63.989 54.701 0.000 0.000 0.000 3/17280 20.0 8.848 12.480 11.123 0.000 0.000 0.000 3/17280 30.0 4.322 6.430 5.846 0.000 0.000 0.000 3/17280 40.0 2.865 4.398 4.045 0.000 0.000 0.000 3/17280 50.0 2.159 3.373 3.125 0.000 0.000 0.000 3/17280 60.0 1.738 2.741 2.553 0.000 0.000 0.000 3/17280 70.0 1.457 2.309 2.157 0.000 0.000 0.000 3/17280 80.0 1.255 1.993 1.868 0.000 0.000 0.000 3/17280 90.0 1.104 1.753 1.646 0.000 0.000 0.000 3/17280 100.0 0.985 1.565 1.472 0.000 0.000 0.000 3/17280 110.0 0.890 1.413 1.331 0.000 0.000 0.000 3/17280 120.0 0.812 1.288 1.215 0.000 0.000 0.000 3/17280 130.0 0.747 1.184 1.118 0.000 0.000 0.000 3/17280 140.0 0.692 1.095 1.036 0.000 0.000 0.000 3/17280 150.0 0.644 1.019 0.965 0.000 0.000 0.000 3/17280 160.0 0.603 0.953 0.903 0.000 0.000 0.000 3/17280 170.0 0.567 0.895 0.849 0.000 0.000 0.000 3/17280 180.0 0.535 0.844 0.801 0.000 0.000 0.000 3/17280 190.0 0.506 0.798 0.758 0.000 0.000 0.000 3/17280 200.0 0.480 0.758 0.719 0.000 0.000 0.000 3/17280 210.0 0.457 0.721 0.685 0.000 0.000 0.000 3/17280 220.0 0.436 0.687 0.653 0.000 0.000 0.000 3/17280 230.0 0.417 0.657 0.625 0.000 0.000 0.000 3/17280 240.0 0.400 0.629 0.598 0.000 0.000 0.000 3/17280 250.0 0.384 0.604 0.574 0.000 0.000 0.000 3/17280 260.0 0.369 0.580 0.552 0.000 0.000 0.000 3/17280 270.0 0.355 0.558 0.532 0.000 0.000 0.000 3/17280 280.0 0.342 0.538 0.513 0.000 0.000 0.000 3/17280 290.0 0.330 0.520 0.495 0.000 0.000 0.000 3/17280 300.0 0.319 0.502 0.478 0.000 0.000 0.000 3/17280 310.0 0.309 0.486 0.463 0.000 0.000 0.000 3/17280 320.0 0.299 0.471 0.448 0.000 0.000 0.000 3/17280 330.0 0.290 0.456 0.435 0.000 0.000 0.000 3/17280 340.0 0.282 0.443 0.422 0.000 0.000 0.000 3/17280 350.0 0.274 0.430 0.410 0.000 0.000 0.000 3/17280 360.0 0.266 0.418 0.398 0.000 0.000 0.000 3/17280 370.0 0.259 0.407 0.388 0.000 0.000 0.000 3/17280 380.0 0.252 0.396 0.377 0.000 0.000 0.000 3/17280 390.0 0.246 0.386 0.368 0.000 0.000 0.000 3/17280 400.0 0.239 0.376 0.359 0.000 0.000 0.000 3/17280 410.0 0.234 0.367 0.350 0.000 0.000 0.000 3/17280 420.0 0.228 0.358 0.341 0.000 0.000 0.000 3/17280 430.0 0.223 0.350 0.334 0.000 0.000 0.000 3/17280 440.0 0.218 0.342 0.326 0.000 0.000 0.000 3/17280 450.0 0.213 0.334 0.319 0.000 0.000 0.000 3/17280 460.0 0.208 0.327 0.312 0.000 0.000 0.000 3/17280 470.0 0.204 0.320 0.305 0.000 0.000 0.000 3/17280 480.0 0.199 0.313 0.299 0.000 0.000 0.000 3/17280 490.0 0.195 0.307 0.293 0.000 0.000 0.000 3/17280 500.0 0.191 0.301 0.287 0.000 0.000 0.000 3/17280 510.0 0.188 0.295 0.281 0.000 0.000 0.000 3/17280 520.0 0.184 0.289 0.276 0.000 0.000 0.000 3/17280 530.0 0.181 0.284 0.271 0.000 0.000 0.000 3/17280 540.0 0.177 0.278 0.266 0.000 0.000 0.000 3/17280 550.0 0.174 0.273 0.261 0.000 0.000 0.000 3/17280 560.0 0.171 0.268 0.256 0.000 0.000 0.000 3/17280 570.0 0.168 0.264 0.252 0.000 0.000 0.000 3/17280 580.0 0.165 0.259 0.247 0.000 0.000 0.000 3/17280 590.0 0.162 0.255 0.243 0.000 0.000 0.000 3/17280 600.0 0.160 0.251 0.239 0.000 0.000 0.000 3/17280 610.0 0.157 0.246 0.235 0.000 0.000 0.000 3/17280 620.0 0.154 0.242 0.231 0.000 0.000 0.000 3/17280 630.0 0.152 0.239 0.228 0.000 0.000 0.000 3/17280 640.0 0.150 0.235 0.224 0.000 0.000 0.000 3/17280 650.0 0.147 0.231 0.221 0.000 0.000 0.000 3/17280 660.0 0.145 0.228 0.217 0.000 0.000 0.000 3/17280 670.0 0.143 0.224 0.214 0.000 0.000 0.000 3/17280 680.0 0.141 0.221 0.211 0.000 0.000 0.000 3/17280 690.0 0.139 0.218 0.208 0.000 0.000 0.000 3/17280 700.0 0.137 0.215 0.205 0.000 0.000 0.000 3/17280 710.0 0.135 0.212 0.202 0.000 0.000 0.000 3/17280 720.0 0.133 0.209 0.199 0.000 0.000 0.000 3/17280 730.0 0.131 0.206 0.197 0.000 0.000 0.000 3/17280 740.0 0.129 0.203 0.194 0.000 0.000 0.000 3/17280 750.0 0.128 0.200 0.191 0.000 0.000 0.000 3/17280 760.0 0.126 0.198 0.189 0.000 0.000 0.000 3/17280 770.0 0.124 0.195 0.186 0.000 0.000 0.000 3/17280 780.0 0.123 0.193 0.184 0.000 0.000 0.000 3/17280 790.0 0.121 0.190 0.182 0.000 0.000 0.000 3/17280 800.0 0.120 0.188 0.179 0.000 0.000 0.000 3/17280 810.0 0.118 0.186 0.177 0.000 0.000 0.000 3/17280 820.0 0.117 0.183 0.175 0.000 0.000 0.000 3/17280 830.0 0.115 0.181 0.173 0.000 0.000 0.000 3/17280 840.0 0.114 0.179 0.171 0.000 0.000 0.000 3/17280 850.0 0.113 0.177 0.169 0.000 0.000 0.000 3/17280 860.0 0.111 0.175 0.167 0.000 0.000 0.000 3/17280 870.0 0.110 0.173 0.165 0.000 0.000 0.000 3/17280 880.0 0.109 0.171 0.163 0.000 0.000 0.000 3/17280 890.0 0.108 0.169 0.161 0.000 0.000 0.000 3/17280 900.0 0.106 0.167 0.160 0.000 0.000 0.000 3/17280 910.0 0.105 0.165 0.158 0.000 0.000 0.000 3/17280 920.0 0.104 0.163 0.156 0.000 0.000 0.000 3/17280 930.0 0.103 0.162 0.154 0.000 0.000 0.000 3/17280 940.0 0.102 0.160 0.153 0.000 0.000 0.000 3/17280 950.0 0.101 0.158 0.151 0.000 0.000 0.000 3/17280 960.0 0.100 0.157 0.150 0.000 0.000 0.000 3/17280 970.0 0.099 0.155 0.148 0.000 0.000 0.000 3/17280 980.0 0.098 0.153 0.147 0.000 0.000 0.000 3/17280 990.0 0.097 0.152 0.145 0.000 0.000 0.000 3/17280 1000.0 0.096 0.150 0.144 0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m458.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:52:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|