----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 16:37:18]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P31c (159) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.515689018527096 0.000000000000000 0.000000000000000 b -5.757844509263548 9.972879232125955 0.000000000000000 c 0.000000000000000 0.000000000000000 9.114243940000000 Atomic positions (fractional): *1 Cs 0.76187949498249 0.99193330244906 0.98735603841271 132.905 2 Cs 0.99193330244906 0.76187949498249 0.48735603841270 132.905 3 Cs 0.76994619253343 0.00806669755094 0.48735603841270 132.905 4 Cs 0.23005380746657 0.23812050501751 0.98735603841271 132.905 5 Cs 0.23812050501751 0.23005380746657 0.48735603841270 132.905 6 Cs 0.00806669755094 0.76994619253343 0.98735603841271 132.905 *7 Cs 0.66666666666667 0.33333333333333 0.24977465491858 132.905 8 Cs 0.33333333333333 0.66666666666667 0.74977465491858 132.905 *9 Ba 0.33333333333333 0.66666666666667 0.23862546874416 137.327 10 Ba 0.66666666666667 0.33333333333333 0.73862546874416 137.327 *11 P 0.00496796838912 0.45564217048042 0.50680296686340 30.974 *12 P 0.69326065059869 0.71673904757112 0.25425849307572 30.974 13 P 0.54932579790870 0.54435782951958 0.00680296686340 30.974 14 P 0.71673904757112 0.69326065059869 0.75425849307572 30.974 15 P 0.45564217048042 0.00496796838912 0.00680296686340 30.974 16 P 0.02347839697243 0.30673934940131 0.25425849307572 30.974 17 P 0.97652160302757 0.28326095242888 0.75425849307572 30.974 18 P 0.45067420209129 0.99503203161088 0.50680296686340 30.974 19 P 0.28326095242888 0.97652160302757 0.25425849307572 30.974 20 P 0.54435782951958 0.54932579790870 0.50680296686340 30.974 21 P 0.99503203161088 0.45067420209129 0.00680296686340 30.974 22 P 0.30673934940131 0.02347839697243 0.75425849307572 30.974 *23 O 0.98025205661217 0.32157164473830 0.41955707307479 15.999 24 O 0.32157164473830 0.98025205661217 0.91955707307479 15.999 *25 O 0.42553563825001 0.04859478241380 0.16556555188286 15.999 26 O 0.57446436174999 0.62305914416379 0.66556555188286 15.999 27 O 0.67842835526170 0.65868041187387 0.41955707307479 15.999 28 O 0.65868041187387 0.67842835526170 0.91955707307479 15.999 29 O 0.04859478241380 0.42553563825001 0.66556555188286 15.999 *30 O 0.54652096152283 0.42104813885761 0.95038055798256 15.999 31 O 0.12547282266522 0.57895186114239 0.45038055798256 15.999 *32 O 0.20806639680944 0.04828191092332 0.22373946546683 15.999 33 O 0.34131958812613 0.01974794338783 0.41955707307479 15.999 *34 O 0.45109880259545 0.87296935142868 0.01751238492823 15.999 35 O 0.45347903847717 0.87452717733478 0.45038055798256 15.999 36 O 0.04828191092332 0.20806639680944 0.72373946546683 15.999 37 O 0.79193360319055 0.84021551411388 0.72373946546683 15.999 38 O 0.57812945116677 0.12703064857132 0.51751238492823 15.999 *39 O 0.78404141614254 0.61177455413051 0.73542743709198 15.999 40 O 0.01974794338783 0.34131958812613 0.91955707307479 15.999 41 O 0.42187054883323 0.54890119740455 0.01751238492823 15.999 42 O 0.57895186114239 0.12547282266522 0.95038055798256 15.999 43 O 0.54890119740455 0.42187054883323 0.51751238492823 15.999 44 O 0.42104813885761 0.54652096152283 0.45038055798256 15.999 45 O 0.84021551411388 0.79193360319055 0.22373946546683 15.999 46 O 0.37694085583621 0.95140521758620 0.66556555188286 15.999 47 O 0.17226686201204 0.38822544586949 0.23542743709198 15.999 48 O 0.87296935142868 0.45109880259545 0.51751238492823 15.999 49 O 0.87452717733478 0.45347903847717 0.95038055798256 15.999 50 O 0.82773313798796 0.21595858385746 0.73542743709198 15.999 51 O 0.21595858385746 0.82773313798796 0.23542743709198 15.999 52 O 0.95140521758620 0.37694085583621 0.16556555188286 15.999 53 O 0.38822544586949 0.17226686201204 0.73542743709198 15.999 54 O 0.12703064857132 0.57812945116677 0.01751238492823 15.999 55 O 0.62305914416379 0.57446436174999 0.16556555188286 15.999 56 O 0.61177455413051 0.78404141614254 0.23542743709198 15.999 57 O 0.15978448588612 0.95171808907668 0.72373946546683 15.999 58 O 0.95171808907668 0.15978448588612 0.22373946546683 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.515689018527096 0.000000000000000 0.000000000000000 b -5.757844509263548 9.972879232125955 0.000000000000000 c 0.000000000000000 0.000000000000000 9.114243940000000 Atomic positions (fractional): *1 Cs 0.76187949498249 0.99193330244906 0.98735603841271 132.905 > 1 2 Cs 0.99193330244906 0.76187949498249 0.48735603841270 132.905 > 2 3 Cs 0.76994619253343 0.00806669755094 0.48735603841270 132.905 > 3 4 Cs 0.23005380746657 0.23812050501751 0.98735603841271 132.905 > 4 5 Cs 0.23812050501751 0.23005380746657 0.48735603841270 132.905 > 5 6 Cs 0.00806669755094 0.76994619253343 0.98735603841271 132.905 > 6 *7 Cs 0.66666666666667 0.33333333333333 0.24977465491858 132.905 > 7 8 Cs 0.33333333333333 0.66666666666667 0.74977465491858 132.905 > 8 *9 Ba 0.33333333333333 0.66666666666667 0.23862546874416 137.327 > 9 10 Ba 0.66666666666667 0.33333333333333 0.73862546874416 137.327 > 10 *11 P 0.00496796838912 0.45564217048042 0.50680296686340 30.974 > 11 *12 P 0.69326065059869 0.71673904757112 0.25425849307572 30.974 > 12 13 P 0.54932579790870 0.54435782951958 0.00680296686340 30.974 > 13 14 P 0.71673904757112 0.69326065059869 0.75425849307572 30.974 > 14 15 P 0.45564217048042 0.00496796838912 0.00680296686340 30.974 > 15 16 P 0.02347839697243 0.30673934940131 0.25425849307572 30.974 > 16 17 P 0.97652160302757 0.28326095242888 0.75425849307572 30.974 > 17 18 P 0.45067420209129 0.99503203161088 0.50680296686340 30.974 > 18 19 P 0.28326095242888 0.97652160302757 0.25425849307572 30.974 > 19 20 P 0.54435782951958 0.54932579790870 0.50680296686340 30.974 > 20 21 P 0.99503203161088 0.45067420209129 0.00680296686340 30.974 > 21 22 P 0.30673934940131 0.02347839697243 0.75425849307572 30.974 > 22 *23 O 0.98025205661217 0.32157164473830 0.41955707307479 15.999 > 23 24 O 0.32157164473830 0.98025205661217 0.91955707307479 15.999 > 24 *25 O 0.42553563825001 0.04859478241380 0.16556555188286 15.999 > 25 26 O 0.57446436174999 0.62305914416379 0.66556555188286 15.999 > 26 27 O 0.67842835526170 0.65868041187387 0.41955707307479 15.999 > 27 28 O 0.65868041187387 0.67842835526170 0.91955707307479 15.999 > 28 29 O 0.04859478241380 0.42553563825001 0.66556555188286 15.999 > 29 *30 O 0.54652096152283 0.42104813885761 0.95038055798256 15.999 > 30 31 O 0.12547282266522 0.57895186114239 0.45038055798256 15.999 > 31 *32 O 0.20806639680944 0.04828191092332 0.22373946546683 15.999 > 32 33 O 0.34131958812613 0.01974794338783 0.41955707307479 15.999 > 33 *34 O 0.45109880259545 0.87296935142868 0.01751238492823 15.999 > 34 35 O 0.45347903847717 0.87452717733478 0.45038055798256 15.999 > 35 36 O 0.04828191092332 0.20806639680944 0.72373946546683 15.999 > 36 37 O 0.79193360319055 0.84021551411388 0.72373946546683 15.999 > 37 38 O 0.57812945116677 0.12703064857132 0.51751238492823 15.999 > 38 *39 O 0.78404141614254 0.61177455413051 0.73542743709198 15.999 > 39 40 O 0.01974794338783 0.34131958812613 0.91955707307479 15.999 > 40 41 O 0.42187054883323 0.54890119740455 0.01751238492823 15.999 > 41 42 O 0.57895186114239 0.12547282266522 0.95038055798256 15.999 > 42 43 O 0.54890119740455 0.42187054883323 0.51751238492823 15.999 > 43 44 O 0.42104813885761 0.54652096152283 0.45038055798256 15.999 > 44 45 O 0.84021551411388 0.79193360319055 0.22373946546683 15.999 > 45 46 O 0.37694085583621 0.95140521758620 0.66556555188286 15.999 > 46 47 O 0.17226686201204 0.38822544586949 0.23542743709198 15.999 > 47 48 O 0.87296935142868 0.45109880259545 0.51751238492823 15.999 > 48 49 O 0.87452717733478 0.45347903847717 0.95038055798256 15.999 > 49 50 O 0.82773313798796 0.21595858385746 0.73542743709198 15.999 > 50 51 O 0.21595858385746 0.82773313798796 0.23542743709198 15.999 > 51 52 O 0.95140521758620 0.37694085583621 0.16556555188286 15.999 > 52 53 O 0.38822544586949 0.17226686201204 0.73542743709198 15.999 > 53 54 O 0.12703064857132 0.57812945116677 0.01751238492823 15.999 > 54 55 O 0.62305914416379 0.57446436174999 0.16556555188286 15.999 > 55 56 O 0.61177455413051 0.78404141614254 0.23542743709198 15.999 > 56 57 O 0.15978448588612 0.95171808907668 0.72373946546683 15.999 > 57 58 O 0.95171808907668 0.15978448588612 0.22373946546683 15.999 > 58 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.515689018527096 0.000000000000000 0.000000000000000 b -5.757844509263548 9.972879232125955 0.000000000000000 c 0.000000000000000 0.000000000000000 18.228487879999999 Atomic positions (fractional): *1 Cs 0.76187949498249 0.99193330244906 0.49367801920635 132.905 > 1 2 Cs 0.76187949498249 0.99193330244906 0.99367801920635 132.905 > 1 3 Cs 0.99193330244906 0.76187949498249 0.24367801920635 132.905 > 2 4 Cs 0.99193330244906 0.76187949498249 0.74367801920635 132.905 > 2 5 Cs 0.76994619253343 0.00806669755094 0.24367801920635 132.905 > 3 6 Cs 0.76994619253343 0.00806669755094 0.74367801920635 132.905 > 3 7 Cs 0.23005380746657 0.23812050501751 0.49367801920635 132.905 > 4 8 Cs 0.23005380746657 0.23812050501751 0.99367801920635 132.905 > 4 9 Cs 0.23812050501751 0.23005380746657 0.24367801920635 132.905 > 5 10 Cs 0.23812050501751 0.23005380746657 0.74367801920635 132.905 > 5 11 Cs 0.00806669755094 0.76994619253343 0.49367801920635 132.905 > 6 12 Cs 0.00806669755094 0.76994619253343 0.99367801920635 132.905 > 6 *13 Cs 0.66666666666667 0.33333333333333 0.12488732745929 132.905 > 7 14 Cs 0.66666666666667 0.33333333333333 0.62488732745929 132.905 > 7 15 Cs 0.33333333333333 0.66666666666667 0.37488732745929 132.905 > 8 16 Cs 0.33333333333333 0.66666666666667 0.87488732745929 132.905 > 8 *17 Ba 0.33333333333333 0.66666666666667 0.11931273437208 137.327 > 9 18 Ba 0.33333333333333 0.66666666666667 0.61931273437208 137.327 > 9 19 Ba 0.66666666666667 0.33333333333333 0.36931273437208 137.327 > 10 20 Ba 0.66666666666667 0.33333333333333 0.86931273437208 137.327 > 10 *21 P 0.00496796838912 0.45564217048042 0.25340148343170 30.974 > 11 22 P 0.00496796838912 0.45564217048042 0.75340148343170 30.974 > 11 *23 P 0.69326065059869 0.71673904757112 0.12712924653786 30.974 > 12 24 P 0.69326065059869 0.71673904757112 0.62712924653786 30.974 > 12 25 P 0.54932579790870 0.54435782951958 0.00340148343170 30.974 > 13 26 P 0.54932579790870 0.54435782951958 0.50340148343170 30.974 > 13 27 P 0.71673904757112 0.69326065059869 0.37712924653786 30.974 > 14 28 P 0.71673904757112 0.69326065059869 0.87712924653786 30.974 > 14 29 P 0.45564217048042 0.00496796838912 0.00340148343170 30.974 > 15 30 P 0.45564217048042 0.00496796838912 0.50340148343170 30.974 > 15 31 P 0.02347839697243 0.30673934940131 0.12712924653786 30.974 > 16 32 P 0.02347839697243 0.30673934940131 0.62712924653786 30.974 > 16 33 P 0.97652160302757 0.28326095242888 0.37712924653786 30.974 > 17 34 P 0.97652160302757 0.28326095242888 0.87712924653786 30.974 > 17 35 P 0.45067420209129 0.99503203161088 0.25340148343170 30.974 > 18 36 P 0.45067420209129 0.99503203161088 0.75340148343170 30.974 > 18 37 P 0.28326095242888 0.97652160302757 0.12712924653786 30.974 > 19 38 P 0.28326095242888 0.97652160302757 0.62712924653786 30.974 > 19 39 P 0.54435782951958 0.54932579790870 0.25340148343170 30.974 > 20 40 P 0.54435782951958 0.54932579790870 0.75340148343170 30.974 > 20 41 P 0.99503203161088 0.45067420209129 0.00340148343170 30.974 > 21 42 P 0.99503203161088 0.45067420209129 0.50340148343170 30.974 > 21 43 P 0.30673934940131 0.02347839697243 0.37712924653786 30.974 > 22 44 P 0.30673934940131 0.02347839697243 0.87712924653786 30.974 > 22 *45 O 0.98025205661217 0.32157164473830 0.20977853653739 15.999 > 23 46 O 0.98025205661217 0.32157164473830 0.70977853653739 15.999 > 23 47 O 0.32157164473830 0.98025205661217 0.45977853653739 15.999 > 24 48 O 0.32157164473830 0.98025205661217 0.95977853653739 15.999 > 24 *49 O 0.42553563825001 0.04859478241380 0.08278277594143 15.999 > 25 50 O 0.42553563825001 0.04859478241380 0.58278277594143 15.999 > 25 51 O 0.57446436174999 0.62305914416379 0.33278277594143 15.999 > 26 52 O 0.57446436174999 0.62305914416379 0.83278277594143 15.999 > 26 53 O 0.67842835526170 0.65868041187387 0.20977853653739 15.999 > 27 54 O 0.67842835526170 0.65868041187387 0.70977853653739 15.999 > 27 55 O 0.65868041187387 0.67842835526170 0.45977853653739 15.999 > 28 56 O 0.65868041187387 0.67842835526170 0.95977853653739 15.999 > 28 57 O 0.04859478241380 0.42553563825001 0.33278277594143 15.999 > 29 58 O 0.04859478241380 0.42553563825001 0.83278277594143 15.999 > 29 *59 O 0.54652096152283 0.42104813885761 0.47519027899128 15.999 > 30 60 O 0.54652096152283 0.42104813885761 0.97519027899128 15.999 > 30 61 O 0.12547282266522 0.57895186114239 0.22519027899128 15.999 > 31 62 O 0.12547282266522 0.57895186114239 0.72519027899128 15.999 > 31 *63 O 0.20806639680944 0.04828191092332 0.11186973273342 15.999 > 32 64 O 0.20806639680944 0.04828191092332 0.61186973273342 15.999 > 32 65 O 0.34131958812613 0.01974794338783 0.20977853653739 15.999 > 33 66 O 0.34131958812613 0.01974794338783 0.70977853653739 15.999 > 33 *67 O 0.45109880259545 0.87296935142868 0.00875619246411 15.999 > 34 68 O 0.45109880259545 0.87296935142868 0.50875619246411 15.999 > 34 69 O 0.45347903847717 0.87452717733478 0.22519027899128 15.999 > 35 70 O 0.45347903847717 0.87452717733478 0.72519027899128 15.999 > 35 71 O 0.04828191092332 0.20806639680944 0.36186973273342 15.999 > 36 72 O 0.04828191092332 0.20806639680944 0.86186973273342 15.999 > 36 73 O 0.79193360319055 0.84021551411388 0.36186973273342 15.999 > 37 74 O 0.79193360319055 0.84021551411388 0.86186973273342 15.999 > 37 75 O 0.57812945116677 0.12703064857132 0.25875619246411 15.999 > 38 76 O 0.57812945116677 0.12703064857132 0.75875619246411 15.999 > 38 *77 O 0.78404141614254 0.61177455413051 0.36771371854599 15.999 > 39 78 O 0.78404141614254 0.61177455413051 0.86771371854599 15.999 > 39 79 O 0.01974794338783 0.34131958812613 0.45977853653739 15.999 > 40 80 O 0.01974794338783 0.34131958812613 0.95977853653739 15.999 > 40 81 O 0.42187054883323 0.54890119740455 0.00875619246411 15.999 > 41 82 O 0.42187054883323 0.54890119740455 0.50875619246411 15.999 > 41 83 O 0.57895186114239 0.12547282266522 0.47519027899128 15.999 > 42 84 O 0.57895186114239 0.12547282266522 0.97519027899128 15.999 > 42 85 O 0.54890119740455 0.42187054883323 0.25875619246411 15.999 > 43 86 O 0.54890119740455 0.42187054883323 0.75875619246411 15.999 > 43 87 O 0.42104813885761 0.54652096152283 0.22519027899128 15.999 > 44 88 O 0.42104813885761 0.54652096152283 0.72519027899128 15.999 > 44 89 O 0.84021551411388 0.79193360319055 0.11186973273342 15.999 > 45 90 O 0.84021551411388 0.79193360319055 0.61186973273342 15.999 > 45 91 O 0.37694085583621 0.95140521758620 0.33278277594143 15.999 > 46 92 O 0.37694085583621 0.95140521758620 0.83278277594143 15.999 > 46 93 O 0.17226686201204 0.38822544586949 0.11771371854599 15.999 > 47 94 O 0.17226686201204 0.38822544586949 0.61771371854599 15.999 > 47 95 O 0.87296935142868 0.45109880259545 0.25875619246411 15.999 > 48 96 O 0.87296935142868 0.45109880259545 0.75875619246411 15.999 > 48 97 O 0.87452717733478 0.45347903847717 0.47519027899128 15.999 > 49 98 O 0.87452717733478 0.45347903847717 0.97519027899128 15.999 > 49 99 O 0.82773313798796 0.21595858385746 0.36771371854599 15.999 > 50 100 O 0.82773313798796 0.21595858385746 0.86771371854599 15.999 > 50 101 O 0.21595858385746 0.82773313798796 0.11771371854599 15.999 > 51 102 O 0.21595858385746 0.82773313798796 0.61771371854599 15.999 > 51 103 O 0.95140521758620 0.37694085583621 0.08278277594143 15.999 > 52 104 O 0.95140521758620 0.37694085583621 0.58278277594143 15.999 > 52 105 O 0.38822544586949 0.17226686201204 0.36771371854599 15.999 > 53 106 O 0.38822544586949 0.17226686201204 0.86771371854599 15.999 > 53 107 O 0.12703064857132 0.57812945116677 0.00875619246411 15.999 > 54 108 O 0.12703064857132 0.57812945116677 0.50875619246411 15.999 > 54 109 O 0.62305914416379 0.57446436174999 0.08278277594143 15.999 > 55 110 O 0.62305914416379 0.57446436174999 0.58278277594143 15.999 > 55 111 O 0.61177455413051 0.78404141614254 0.11771371854599 15.999 > 56 112 O 0.61177455413051 0.78404141614254 0.61771371854599 15.999 > 56 113 O 0.15978448588612 0.95171808907668 0.36186973273342 15.999 > 57 114 O 0.15978448588612 0.95171808907668 0.86186973273342 15.999 > 57 115 O 0.95171808907668 0.15978448588612 0.11186973273342 15.999 > 58 116 O 0.95171808907668 0.15978448588612 0.61186973273342 15.999 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4933292 -0.0000000 0.0000000 0.0000000 2.4933292 0.0000000 0.0000000 0.0000000 2.5260331 -------------------------- Born effective charges -------------------------- 1 Cs 1.2320005 -0.0083403 0.0212073 0.0009230 1.4900503 -0.0039851 0.0253154 -0.0410713 1.3102925 2 Cs 1.4287496 0.1145162 -0.0140548 0.1052529 1.2933012 0.0163735 -0.0482265 0.0013881 1.3102925 3 Cs 1.2320005 0.0083403 0.0212073 -0.0009230 1.4900503 0.0039851 0.0253154 0.0410713 1.3102925 4 Cs 1.4287496 -0.1145162 -0.0140548 -0.1052529 1.2933012 -0.0163735 -0.0482265 -0.0013881 1.3102925 5 Cs 1.4223261 -0.1089615 -0.0071525 -0.1182248 1.2997247 -0.0203586 0.0229111 -0.0424594 1.3102925 6 Cs 1.4223261 0.1089615 -0.0071525 0.1182248 1.2997247 0.0203586 0.0229111 0.0424594 1.3102925 7 Cs 1.3016065 0.0363645 -0.0000000 -0.0363645 1.3016065 -0.0000000 -0.0000000 0.0000000 1.4158321 8 Cs 1.3016065 -0.0363645 -0.0000000 0.0363645 1.3016065 -0.0000000 -0.0000000 0.0000000 1.4158321 9 Ba 2.8694548 -0.0287892 -0.0000000 0.0287892 2.8694548 -0.0000000 -0.0000000 0.0000000 2.5154532 10 Ba 2.8694548 0.0287892 -0.0000000 -0.0287892 2.8694548 -0.0000000 -0.0000000 0.0000000 2.5154532 11 P 3.0873563 -0.1322077 -0.1335038 -0.1542553 2.9921222 -0.4576272 -0.0110577 0.3002149 3.5516087 12 P 2.9001383 0.1725538 -0.0956460 -0.1244133 3.0529689 -0.3057022 0.0965946 0.2861499 3.6352999 13 P 3.0873563 0.1322077 -0.1335038 0.1542553 2.9921222 0.4576272 -0.0110577 -0.3002149 3.5516087 14 P 2.9939158 -0.0702708 -0.2169229 0.2266963 2.9591914 -0.2356830 0.1995158 0.2267283 3.6352999 15 P 3.1399728 -0.1238771 -0.3295649 -0.1018295 2.9395057 -0.3444313 0.2655226 0.1405312 3.5516087 16 P 2.9939158 0.0702708 -0.2169229 -0.2266963 2.9591914 0.2356830 0.1995158 -0.2267283 3.6352999 17 P 2.9001383 -0.1725538 -0.0956460 0.1244133 3.0529689 0.3057022 0.0965946 -0.2861499 3.6352999 18 P 3.1399728 0.1238771 -0.3295649 0.1018295 2.9395057 0.3444313 0.2655226 -0.1405312 3.5516087 19 P 3.0356067 0.2026260 0.3125689 -0.0943411 2.9175005 0.0700192 -0.2961104 -0.0594216 3.6352999 20 P 2.8918886 0.0414019 0.4630687 0.0193544 3.1875899 0.1131959 -0.2544649 -0.1596837 3.5516087 21 P 2.8918886 -0.0414019 0.4630687 -0.0193544 3.1875899 -0.1131959 -0.2544649 0.1596837 3.5516087 22 P 3.0356067 -0.2026260 0.3125689 0.0943411 2.9175005 -0.0700192 -0.2961104 0.0594216 3.6352999 23 O -1.1219806 0.3420233 0.6247862 0.3222231 -1.5678386 -0.5423565 0.7330906 -0.8177255 -2.5074708 24 O -1.7440012 -0.0369006 -0.7820877 -0.0171005 -0.9458180 0.2699025 -1.0747164 0.2260123 -2.5074708 25 O -1.5656026 -0.2498563 0.8106546 -0.2391782 -1.1557043 0.0747361 1.0930450 0.0772455 -2.3831065 26 O -1.4699370 -0.2944108 -0.4700507 -0.3050889 -1.2513698 -0.6646794 -0.6134191 -0.9079819 -2.3831065 27 O -1.1687470 -0.3492237 0.1573014 -0.3690238 -1.5210722 0.8122590 0.3416258 1.0437378 -2.5074708 28 O -1.1219806 -0.3420233 0.6247862 -0.3222231 -1.5678386 0.5423565 0.7330906 0.8177255 -2.5074708 29 O -1.0464207 0.0605716 -0.3406039 0.0498935 -1.6748862 0.7394155 -0.4796259 0.9852275 -2.3831065 30 O -1.3711074 0.2662917 0.2607931 0.3852217 -1.6369663 -0.3185950 0.2642712 -0.1771123 -1.2537437 31 O -1.3711074 -0.2662917 0.2607931 -0.3852217 -1.6369663 0.3185950 0.2642712 0.1771123 -1.2537437 32 O -1.5136547 0.4752892 -0.1785313 0.3843364 -1.3746545 0.0437927 -0.0415360 0.0699905 -1.2907013 33 O -1.7440012 0.0369006 -0.7820877 0.0171005 -0.9458180 -0.2699025 -1.0747164 -0.2260123 -2.5074708 34 O -1.2898408 0.4058946 0.0263267 0.2623036 -1.8112390 0.2136249 -0.0436778 0.1558003 -1.2073253 35 O -1.2883880 0.3374636 0.1455148 0.2185337 -1.7196857 -0.3851510 0.0212481 -0.3174218 -1.2537437 36 O -1.7816334 0.2296188 0.1271913 0.3205717 -1.1066759 -0.1327163 0.0813815 -0.0009760 -1.2907013 37 O -1.0371758 0.1092411 0.0513400 0.2001940 -1.8511335 0.1765090 -0.0398456 0.0709665 -1.2907013 38 O -1.2898408 -0.4058946 0.0263267 -0.2623036 -1.8112390 -0.2136249 -0.0436778 -0.1558003 -1.2073253 39 O -1.6238533 0.4008066 0.0784167 0.2069487 -1.5029017 0.0217523 0.0317017 -0.0578067 -1.1652820 40 O -1.1687470 0.3492237 0.1573014 0.3690238 -1.5210722 -0.8122590 0.3416258 -1.0437378 -2.5074708 41 O -1.9702278 0.1305180 0.1718412 -0.0130730 -1.1308520 -0.1296120 0.1567659 -0.0400741 -1.2073253 42 O -1.2883880 -0.3374636 0.1455148 -0.2185337 -1.7196857 0.3851510 0.0212481 0.3174218 -1.2537437 43 O -1.3915511 0.3210261 -0.1981679 0.4646171 -1.7095287 0.0840129 -0.1130881 0.1157262 -1.2073253 44 O -1.8526152 0.1072231 -0.4063079 -0.0117069 -1.1554586 0.0665559 -0.2855194 0.1403094 -1.2537437 45 O -1.7816334 -0.2296188 0.1271913 -0.3205717 -1.1066759 0.1327163 0.0813815 0.0009760 -1.2907013 46 O -1.5656026 0.2498563 0.8106546 0.2391782 -1.1557043 -0.0747361 1.0930450 -0.0772455 -2.3831065 47 O -1.6238533 -0.4008066 0.0784167 -0.2069487 -1.5029017 -0.0217523 0.0317017 0.0578067 -1.1652820 48 O -1.9702278 -0.1305180 0.1718412 0.0130730 -1.1308520 0.1296120 0.1567659 0.0400741 -1.2073253 49 O -1.8526152 -0.1072231 -0.4063079 0.0117069 -1.1554586 -0.0665559 -0.2855194 -0.1403094 -1.2537437 50 O -1.7963054 -0.1073835 -0.0203703 -0.3012414 -1.3304497 -0.0787870 -0.0659130 0.0014489 -1.1652820 51 O -1.2699738 0.0026363 -0.0580464 0.1964942 -1.8567812 -0.0570347 0.0342113 -0.0563579 -1.1652820 52 O -1.4699370 0.2944108 -0.4700507 0.3050889 -1.2513698 0.6646794 -0.6134191 0.9079819 -2.3831065 53 O -1.2699738 -0.0026363 -0.0580464 -0.1964942 -1.8567812 0.0570347 0.0342113 0.0563579 -1.1652820 54 O -1.3915511 -0.3210261 -0.1981679 -0.4646171 -1.7095287 -0.0840129 -0.1130881 -0.1157262 -1.2073253 55 O -1.0464207 -0.0605716 -0.3406039 -0.0498935 -1.6748862 -0.7394155 -0.4796259 -0.9852275 -2.3831065 56 O -1.7963054 0.1073835 -0.0203703 0.3012414 -1.3304497 0.0787870 -0.0659130 -0.0014489 -1.1652820 57 O -1.5136547 -0.4752892 -0.1785313 -0.3843364 -1.3746545 -0.0437927 -0.0415360 -0.0699905 -1.2907013 58 O -1.0371758 -0.1092411 0.0513400 -0.2001940 -1.8511335 -0.1765090 -0.0398456 -0.0709665 -1.2907013 ---------------------------------------------------------------------------- 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: 348/348 Permutation basis: 30450/30450 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5075 Number of blocks in projector: 2280 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 2266 Use submatrix version of eigh solver. (1) Block: 500 / 2266 (2) Block: 250 / 500 (2) 213 eigenvectors found. (2) Block: 500 / 500 (2) 215 eigenvectors found. (2) Complementary block size: 72 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 460 eigenvectors found. (1) Block: 1000 / 2266 (2) Block: 250 / 500 (2) 215 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 67 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1500 / 2266 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2000 / 2266 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2266 / 2266 (1) 250 eigenvectors found. (1) Complementary block size: 148 (1) Compute compressed projector. (1) Use standard solver. (1) 108 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 2232 Use submatrix version of eigh solver. (1) Block: 500 / 2232 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 214 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 2232 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1500 / 2232 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2000 / 2232 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2232 / 2232 (1) 216 eigenvectors found. (1) Complementary block size: 144 (1) Compute compressed projector. (1) Use standard solver. (1) 108 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 577 Use submatrix version of eigh solver. (1) Block: 577 / 577 (2) Block: 250 / 577 (2) 239 eigenvectors found. (2) Block: 500 / 577 (2) 242 eigenvectors found. (2) Block: 577 / 577 (2) 71 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 566 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (5075, 4988), data: False |-- (577, 566), data: False |-- (577, 566), data: False |-- (577, 14), data: (577, 25) @ (25, 14) |-- (77, 71), data: True |-- (250, 242), data: True |-- (250, 239), data: True |-- (2232, 2196), data: False |-- (2232, 108), data: (2232, 144) @ (144, 108) |-- (232, 216), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 468), data: False |-- (500, 32), data: (500, 64) @ (64, 32) |-- (250, 218), data: True |-- (250, 218), data: True |-- (500, 464), data: False |-- (500, 22), data: (500, 58) @ (58, 22) |-- (250, 220), data: True |-- (250, 222), data: True |-- (500, 464), data: False |-- (500, 32), data: (500, 68) @ (68, 32) |-- (250, 214), data: True |-- (250, 218), data: True |-- (2266, 2226), data: False |-- (2266, 108), data: (2266, 148) @ (148, 108) |-- (266, 250), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 468), data: False |-- (500, 28), data: (500, 60) @ (60, 28) |-- (250, 222), data: True |-- (250, 218), data: True |-- (500, 464), data: False |-- (500, 31), data: (500, 67) @ (67, 31) |-- (250, 218), data: True |-- (250, 215), data: True |-- (500, 460), data: False |-- (500, 32), data: (500, 72) @ (72, 32) |-- (250, 215), data: True |-- (250, 213), data: True ----- Solver_atoms: 1 -- 116 / 116 Time (Solver_compr_matrix_reshape): 0.014 Solver_block: 100 / 1200 - Time: 1.288 Solver_block: 200 / 1200 - Time: 1.124 Solver_block: 300 / 1200 - Time: 1.124 Solver_block: 400 / 1200 - Time: 1.133 Solver_block: 500 / 1200 - Time: 1.128 Solver_block: 600 / 1200 - Time: 1.123 Solver_block: 700 / 1200 - Time: 1.122 Solver_block: 800 / 1200 - Time: 1.116 Solver_block: 900 / 1200 - Time: 1.120 Solver_block: 1000 / 1200 - Time: 1.121 Solver_block: 1100 / 1200 - Time: 1.123 Solver_block: 1200 / 1200 - Time: 1.118 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.087 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 348/348 Permutation basis: 30450/30450 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5075 Number of blocks in projector: 2280 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 2266 Use submatrix version of eigh solver. (1) Block: 500 / 2266 (2) Block: 250 / 500 (2) 213 eigenvectors found. (2) Block: 500 / 500 (2) 215 eigenvectors found. (2) Complementary block size: 72 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 460 eigenvectors found. (1) Block: 1000 / 2266 (2) Block: 250 / 500 (2) 215 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 67 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1500 / 2266 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2000 / 2266 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2266 / 2266 (1) 250 eigenvectors found. (1) Complementary block size: 148 (1) Compute compressed projector. (1) Use standard solver. (1) 108 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 2232 Use submatrix version of eigh solver. (1) Block: 500 / 2232 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 214 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 2232 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1500 / 2232 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2000 / 2232 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2232 / 2232 (1) 216 eigenvectors found. (1) Complementary block size: 144 (1) Compute compressed projector. (1) Use standard solver. (1) 108 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 577 Use submatrix version of eigh solver. (1) Block: 577 / 577 (2) Block: 250 / 577 (2) 239 eigenvectors found. (2) Block: 500 / 577 (2) 242 eigenvectors found. (2) Block: 577 / 577 (2) 71 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 566 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (5075, 4988), data: False |-- (577, 566), data: False |-- (577, 566), data: False |-- (577, 14), data: (577, 25) @ (25, 14) |-- (77, 71), data: True |-- (250, 242), data: True |-- (250, 239), data: True |-- (2232, 2196), data: False |-- (2232, 108), data: (2232, 144) @ (144, 108) |-- (232, 216), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 468), data: False |-- (500, 32), data: (500, 64) @ (64, 32) |-- (250, 218), data: True |-- (250, 218), data: True |-- (500, 464), data: False |-- (500, 22), data: (500, 58) @ (58, 22) |-- (250, 220), data: True |-- (250, 222), data: True |-- (500, 464), data: False |-- (500, 32), data: (500, 68) @ (68, 32) |-- (250, 214), data: True |-- (250, 218), data: True |-- (2266, 2226), data: False |-- (2266, 108), data: (2266, 148) @ (148, 108) |-- (266, 250), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 468), data: False |-- (500, 28), data: (500, 60) @ (60, 28) |-- (250, 222), data: True |-- (250, 218), data: True |-- (500, 464), data: False |-- (500, 31), data: (500, 67) @ (67, 31) |-- (250, 218), data: True |-- (250, 215), data: True |-- (500, 460), data: False |-- (500, 32), data: (500, 72) @ (72, 32) |-- (250, 215), data: True |-- (250, 213), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 16:38:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:38:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P31c (159) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.515689018527096 0.000000000000000 0.000000000000000 b -5.757844509263548 9.972879232125955 0.000000000000000 c 0.000000000000000 0.000000000000000 9.114243940000000 Atomic positions (fractional): 1 Cs 0.76187949498249 0.99193330244906 0.98735603841271 132.905 2 Cs 0.99193330244906 0.76187949498249 0.48735603841270 132.905 3 Cs 0.76994619253343 0.00806669755094 0.48735603841270 132.905 4 Cs 0.23005380746657 0.23812050501751 0.98735603841271 132.905 5 Cs 0.23812050501751 0.23005380746657 0.48735603841270 132.905 6 Cs 0.00806669755094 0.76994619253343 0.98735603841271 132.905 7 Cs 0.66666666666667 0.33333333333333 0.24977465491858 132.905 8 Cs 0.33333333333333 0.66666666666667 0.74977465491858 132.905 9 Ba 0.33333333333333 0.66666666666667 0.23862546874416 137.327 10 Ba 0.66666666666667 0.33333333333333 0.73862546874416 137.327 11 P 0.00496796838912 0.45564217048042 0.50680296686340 30.974 12 P 0.69326065059869 0.71673904757112 0.25425849307572 30.974 13 P 0.54932579790870 0.54435782951958 0.00680296686340 30.974 14 P 0.71673904757112 0.69326065059869 0.75425849307572 30.974 15 P 0.45564217048042 0.00496796838912 0.00680296686340 30.974 16 P 0.02347839697243 0.30673934940131 0.25425849307572 30.974 17 P 0.97652160302757 0.28326095242888 0.75425849307572 30.974 18 P 0.45067420209129 0.99503203161088 0.50680296686340 30.974 19 P 0.28326095242888 0.97652160302757 0.25425849307572 30.974 20 P 0.54435782951958 0.54932579790870 0.50680296686340 30.974 21 P 0.99503203161088 0.45067420209129 0.00680296686340 30.974 22 P 0.30673934940131 0.02347839697243 0.75425849307572 30.974 23 O 0.98025205661217 0.32157164473830 0.41955707307479 15.999 24 O 0.32157164473830 0.98025205661217 0.91955707307479 15.999 25 O 0.42553563825001 0.04859478241380 0.16556555188286 15.999 26 O 0.57446436174999 0.62305914416379 0.66556555188286 15.999 27 O 0.67842835526170 0.65868041187387 0.41955707307479 15.999 28 O 0.65868041187387 0.67842835526170 0.91955707307479 15.999 29 O 0.04859478241380 0.42553563825001 0.66556555188286 15.999 30 O 0.54652096152283 0.42104813885761 0.95038055798256 15.999 31 O 0.12547282266522 0.57895186114239 0.45038055798256 15.999 32 O 0.20806639680944 0.04828191092332 0.22373946546683 15.999 33 O 0.34131958812613 0.01974794338783 0.41955707307479 15.999 34 O 0.45109880259545 0.87296935142868 0.01751238492823 15.999 35 O 0.45347903847717 0.87452717733478 0.45038055798256 15.999 36 O 0.04828191092332 0.20806639680944 0.72373946546683 15.999 37 O 0.79193360319055 0.84021551411388 0.72373946546683 15.999 38 O 0.57812945116677 0.12703064857132 0.51751238492823 15.999 39 O 0.78404141614254 0.61177455413051 0.73542743709198 15.999 40 O 0.01974794338783 0.34131958812613 0.91955707307479 15.999 41 O 0.42187054883323 0.54890119740455 0.01751238492823 15.999 42 O 0.57895186114239 0.12547282266522 0.95038055798256 15.999 43 O 0.54890119740455 0.42187054883323 0.51751238492823 15.999 44 O 0.42104813885761 0.54652096152283 0.45038055798256 15.999 45 O 0.84021551411388 0.79193360319055 0.22373946546683 15.999 46 O 0.37694085583621 0.95140521758620 0.66556555188286 15.999 47 O 0.17226686201204 0.38822544586949 0.23542743709198 15.999 48 O 0.87296935142868 0.45109880259545 0.51751238492823 15.999 49 O 0.87452717733478 0.45347903847717 0.95038055798256 15.999 50 O 0.82773313798796 0.21595858385746 0.73542743709198 15.999 51 O 0.21595858385746 0.82773313798796 0.23542743709198 15.999 52 O 0.95140521758620 0.37694085583621 0.16556555188286 15.999 53 O 0.38822544586949 0.17226686201204 0.73542743709198 15.999 54 O 0.12703064857132 0.57812945116677 0.01751238492823 15.999 55 O 0.62305914416379 0.57446436174999 0.16556555188286 15.999 56 O 0.61177455413051 0.78404141614254 0.23542743709198 15.999 57 O 0.15978448588612 0.95171808907668 0.72373946546683 15.999 58 O 0.95171808907668 0.15978448588612 0.22373946546683 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.515689018527096 0.000000000000000 0.000000000000000 b -5.757844509263548 9.972879232125955 0.000000000000000 c 0.000000000000000 0.000000000000000 18.228487879999999 Atomic positions (fractional): 1 Cs 0.76187949498249 0.99193330244906 0.49367801920635 132.905 > 1 2 Cs 0.76187949498249 0.99193330244906 0.99367801920635 132.905 > 1 3 Cs 0.99193330244906 0.76187949498249 0.24367801920635 132.905 > 3 4 Cs 0.99193330244906 0.76187949498249 0.74367801920635 132.905 > 3 5 Cs 0.76994619253343 0.00806669755094 0.24367801920635 132.905 > 5 6 Cs 0.76994619253343 0.00806669755094 0.74367801920635 132.905 > 5 7 Cs 0.23005380746657 0.23812050501751 0.49367801920635 132.905 > 7 8 Cs 0.23005380746657 0.23812050501751 0.99367801920635 132.905 > 7 9 Cs 0.23812050501751 0.23005380746657 0.24367801920635 132.905 > 9 10 Cs 0.23812050501751 0.23005380746657 0.74367801920635 132.905 > 9 11 Cs 0.00806669755094 0.76994619253343 0.49367801920635 132.905 > 11 12 Cs 0.00806669755094 0.76994619253343 0.99367801920635 132.905 > 11 13 Cs 0.66666666666667 0.33333333333333 0.12488732745929 132.905 > 13 14 Cs 0.66666666666667 0.33333333333333 0.62488732745929 132.905 > 13 15 Cs 0.33333333333333 0.66666666666667 0.37488732745929 132.905 > 15 16 Cs 0.33333333333333 0.66666666666667 0.87488732745929 132.905 > 15 17 Ba 0.33333333333333 0.66666666666667 0.11931273437208 137.327 > 17 18 Ba 0.33333333333333 0.66666666666667 0.61931273437208 137.327 > 17 19 Ba 0.66666666666667 0.33333333333333 0.36931273437208 137.327 > 19 20 Ba 0.66666666666667 0.33333333333333 0.86931273437208 137.327 > 19 21 P 0.00496796838912 0.45564217048042 0.25340148343170 30.974 > 21 22 P 0.00496796838912 0.45564217048042 0.75340148343170 30.974 > 21 23 P 0.69326065059869 0.71673904757112 0.12712924653786 30.974 > 23 24 P 0.69326065059869 0.71673904757112 0.62712924653786 30.974 > 23 25 P 0.54932579790870 0.54435782951958 0.00340148343170 30.974 > 25 26 P 0.54932579790870 0.54435782951958 0.50340148343170 30.974 > 25 27 P 0.71673904757112 0.69326065059869 0.37712924653786 30.974 > 27 28 P 0.71673904757112 0.69326065059869 0.87712924653786 30.974 > 27 29 P 0.45564217048042 0.00496796838912 0.00340148343170 30.974 > 29 30 P 0.45564217048042 0.00496796838912 0.50340148343170 30.974 > 29 31 P 0.02347839697243 0.30673934940131 0.12712924653786 30.974 > 31 32 P 0.02347839697243 0.30673934940131 0.62712924653786 30.974 > 31 33 P 0.97652160302757 0.28326095242888 0.37712924653786 30.974 > 33 34 P 0.97652160302757 0.28326095242888 0.87712924653786 30.974 > 33 35 P 0.45067420209129 0.99503203161088 0.25340148343170 30.974 > 35 36 P 0.45067420209129 0.99503203161088 0.75340148343170 30.974 > 35 37 P 0.28326095242888 0.97652160302757 0.12712924653786 30.974 > 37 38 P 0.28326095242888 0.97652160302757 0.62712924653786 30.974 > 37 39 P 0.54435782951958 0.54932579790870 0.25340148343170 30.974 > 39 40 P 0.54435782951958 0.54932579790870 0.75340148343170 30.974 > 39 41 P 0.99503203161088 0.45067420209129 0.00340148343170 30.974 > 41 42 P 0.99503203161088 0.45067420209129 0.50340148343170 30.974 > 41 43 P 0.30673934940131 0.02347839697243 0.37712924653786 30.974 > 43 44 P 0.30673934940131 0.02347839697243 0.87712924653786 30.974 > 43 45 O 0.98025205661217 0.32157164473830 0.20977853653739 15.999 > 45 46 O 0.98025205661217 0.32157164473830 0.70977853653739 15.999 > 45 47 O 0.32157164473830 0.98025205661217 0.45977853653739 15.999 > 47 48 O 0.32157164473830 0.98025205661217 0.95977853653739 15.999 > 47 49 O 0.42553563825001 0.04859478241380 0.08278277594143 15.999 > 49 50 O 0.42553563825001 0.04859478241380 0.58278277594143 15.999 > 49 51 O 0.57446436174999 0.62305914416379 0.33278277594143 15.999 > 51 52 O 0.57446436174999 0.62305914416379 0.83278277594143 15.999 > 51 53 O 0.67842835526170 0.65868041187387 0.20977853653739 15.999 > 53 54 O 0.67842835526170 0.65868041187387 0.70977853653739 15.999 > 53 55 O 0.65868041187387 0.67842835526170 0.45977853653739 15.999 > 55 56 O 0.65868041187387 0.67842835526170 0.95977853653739 15.999 > 55 57 O 0.04859478241380 0.42553563825001 0.33278277594143 15.999 > 57 58 O 0.04859478241380 0.42553563825001 0.83278277594143 15.999 > 57 59 O 0.54652096152283 0.42104813885761 0.47519027899128 15.999 > 59 60 O 0.54652096152283 0.42104813885761 0.97519027899128 15.999 > 59 61 O 0.12547282266522 0.57895186114239 0.22519027899128 15.999 > 61 62 O 0.12547282266522 0.57895186114239 0.72519027899128 15.999 > 61 63 O 0.20806639680944 0.04828191092332 0.11186973273342 15.999 > 63 64 O 0.20806639680944 0.04828191092332 0.61186973273342 15.999 > 63 65 O 0.34131958812613 0.01974794338783 0.20977853653739 15.999 > 65 66 O 0.34131958812613 0.01974794338783 0.70977853653739 15.999 > 65 67 O 0.45109880259545 0.87296935142868 0.00875619246411 15.999 > 67 68 O 0.45109880259545 0.87296935142868 0.50875619246411 15.999 > 67 69 O 0.45347903847717 0.87452717733478 0.22519027899128 15.999 > 69 70 O 0.45347903847717 0.87452717733478 0.72519027899128 15.999 > 69 71 O 0.04828191092332 0.20806639680944 0.36186973273342 15.999 > 71 72 O 0.04828191092332 0.20806639680944 0.86186973273342 15.999 > 71 73 O 0.79193360319055 0.84021551411388 0.36186973273342 15.999 > 73 74 O 0.79193360319055 0.84021551411388 0.86186973273342 15.999 > 73 75 O 0.57812945116677 0.12703064857132 0.25875619246411 15.999 > 75 76 O 0.57812945116677 0.12703064857132 0.75875619246411 15.999 > 75 77 O 0.78404141614254 0.61177455413051 0.36771371854599 15.999 > 77 78 O 0.78404141614254 0.61177455413051 0.86771371854599 15.999 > 77 79 O 0.01974794338783 0.34131958812613 0.45977853653739 15.999 > 79 80 O 0.01974794338783 0.34131958812613 0.95977853653739 15.999 > 79 81 O 0.42187054883323 0.54890119740455 0.00875619246411 15.999 > 81 82 O 0.42187054883323 0.54890119740455 0.50875619246411 15.999 > 81 83 O 0.57895186114239 0.12547282266522 0.47519027899128 15.999 > 83 84 O 0.57895186114239 0.12547282266522 0.97519027899128 15.999 > 83 85 O 0.54890119740455 0.42187054883323 0.25875619246411 15.999 > 85 86 O 0.54890119740455 0.42187054883323 0.75875619246411 15.999 > 85 87 O 0.42104813885761 0.54652096152283 0.22519027899128 15.999 > 87 88 O 0.42104813885761 0.54652096152283 0.72519027899128 15.999 > 87 89 O 0.84021551411388 0.79193360319055 0.11186973273342 15.999 > 89 90 O 0.84021551411388 0.79193360319055 0.61186973273342 15.999 > 89 91 O 0.37694085583621 0.95140521758620 0.33278277594143 15.999 > 91 92 O 0.37694085583621 0.95140521758620 0.83278277594143 15.999 > 91 93 O 0.17226686201204 0.38822544586949 0.11771371854599 15.999 > 93 94 O 0.17226686201204 0.38822544586949 0.61771371854599 15.999 > 93 95 O 0.87296935142868 0.45109880259545 0.25875619246411 15.999 > 95 96 O 0.87296935142868 0.45109880259545 0.75875619246411 15.999 > 95 97 O 0.87452717733478 0.45347903847717 0.47519027899128 15.999 > 97 98 O 0.87452717733478 0.45347903847717 0.97519027899128 15.999 > 97 99 O 0.82773313798796 0.21595858385746 0.36771371854599 15.999 > 99 100 O 0.82773313798796 0.21595858385746 0.86771371854599 15.999 > 99 101 O 0.21595858385746 0.82773313798796 0.11771371854599 15.999 > 101 102 O 0.21595858385746 0.82773313798796 0.61771371854599 15.999 > 101 103 O 0.95140521758620 0.37694085583621 0.08278277594143 15.999 > 103 104 O 0.95140521758620 0.37694085583621 0.58278277594143 15.999 > 103 105 O 0.38822544586949 0.17226686201204 0.36771371854599 15.999 > 105 106 O 0.38822544586949 0.17226686201204 0.86771371854599 15.999 > 105 107 O 0.12703064857132 0.57812945116677 0.00875619246411 15.999 > 107 108 O 0.12703064857132 0.57812945116677 0.50875619246411 15.999 > 107 109 O 0.62305914416379 0.57446436174999 0.08278277594143 15.999 > 109 110 O 0.62305914416379 0.57446436174999 0.58278277594143 15.999 > 109 111 O 0.61177455413051 0.78404141614254 0.11771371854599 15.999 > 111 112 O 0.61177455413051 0.78404141614254 0.61771371854599 15.999 > 111 113 O 0.15978448588612 0.95171808907668 0.36186973273342 15.999 > 113 114 O 0.15978448588612 0.95171808907668 0.86186973273342 15.999 > 113 115 O 0.95171808907668 0.15978448588612 0.11186973273342 15.999 > 115 116 O 0.95171808907668 0.15978448588612 0.61186973273342 15.999 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4933292 -0.0000000 0.0000000 0.0000000 2.4933292 0.0000000 0.0000000 0.0000000 2.5260331 -------------------------- Born effective charges -------------------------- 1 Cs 1.2320005 -0.0083403 0.0212073 0.0009230 1.4900503 -0.0039851 0.0253154 -0.0410713 1.3102925 2 Cs 1.4287496 0.1145162 -0.0140548 0.1052529 1.2933012 0.0163735 -0.0482265 0.0013881 1.3102925 3 Cs 1.2320005 0.0083403 0.0212073 -0.0009230 1.4900503 0.0039851 0.0253154 0.0410713 1.3102925 4 Cs 1.4287496 -0.1145162 -0.0140548 -0.1052529 1.2933012 -0.0163735 -0.0482265 -0.0013881 1.3102925 5 Cs 1.4223261 -0.1089615 -0.0071525 -0.1182248 1.2997247 -0.0203586 0.0229111 -0.0424594 1.3102925 6 Cs 1.4223261 0.1089615 -0.0071525 0.1182248 1.2997247 0.0203586 0.0229111 0.0424594 1.3102925 7 Cs 1.3016065 0.0363645 -0.0000000 -0.0363645 1.3016065 -0.0000000 -0.0000000 0.0000000 1.4158321 8 Cs 1.3016065 -0.0363645 -0.0000000 0.0363645 1.3016065 -0.0000000 -0.0000000 0.0000000 1.4158321 9 Ba 2.8694548 -0.0287892 -0.0000000 0.0287892 2.8694548 -0.0000000 -0.0000000 0.0000000 2.5154532 10 Ba 2.8694548 0.0287892 -0.0000000 -0.0287892 2.8694548 -0.0000000 -0.0000000 0.0000000 2.5154532 11 P 3.0873563 -0.1322077 -0.1335038 -0.1542553 2.9921222 -0.4576272 -0.0110577 0.3002149 3.5516087 12 P 2.9001383 0.1725538 -0.0956460 -0.1244133 3.0529689 -0.3057022 0.0965946 0.2861499 3.6352999 13 P 3.0873563 0.1322077 -0.1335038 0.1542553 2.9921222 0.4576272 -0.0110577 -0.3002149 3.5516087 14 P 2.9939158 -0.0702708 -0.2169229 0.2266963 2.9591914 -0.2356830 0.1995158 0.2267283 3.6352999 15 P 3.1399728 -0.1238771 -0.3295649 -0.1018295 2.9395057 -0.3444313 0.2655226 0.1405312 3.5516087 16 P 2.9939158 0.0702708 -0.2169229 -0.2266963 2.9591914 0.2356830 0.1995158 -0.2267283 3.6352999 17 P 2.9001383 -0.1725538 -0.0956460 0.1244133 3.0529689 0.3057022 0.0965946 -0.2861499 3.6352999 18 P 3.1399728 0.1238771 -0.3295649 0.1018295 2.9395057 0.3444313 0.2655226 -0.1405312 3.5516087 19 P 3.0356067 0.2026260 0.3125689 -0.0943411 2.9175005 0.0700192 -0.2961104 -0.0594216 3.6352999 20 P 2.8918886 0.0414019 0.4630687 0.0193544 3.1875899 0.1131959 -0.2544649 -0.1596837 3.5516087 21 P 2.8918886 -0.0414019 0.4630687 -0.0193544 3.1875899 -0.1131959 -0.2544649 0.1596837 3.5516087 22 P 3.0356067 -0.2026260 0.3125689 0.0943411 2.9175005 -0.0700192 -0.2961104 0.0594216 3.6352999 23 O -1.1219806 0.3420233 0.6247862 0.3222231 -1.5678386 -0.5423565 0.7330906 -0.8177255 -2.5074708 24 O -1.7440012 -0.0369006 -0.7820877 -0.0171005 -0.9458180 0.2699025 -1.0747164 0.2260123 -2.5074708 25 O -1.5656026 -0.2498563 0.8106546 -0.2391782 -1.1557043 0.0747361 1.0930450 0.0772455 -2.3831065 26 O -1.4699370 -0.2944108 -0.4700507 -0.3050889 -1.2513698 -0.6646794 -0.6134191 -0.9079819 -2.3831065 27 O -1.1687470 -0.3492237 0.1573014 -0.3690238 -1.5210722 0.8122590 0.3416258 1.0437378 -2.5074708 28 O -1.1219806 -0.3420233 0.6247862 -0.3222231 -1.5678386 0.5423565 0.7330906 0.8177255 -2.5074708 29 O -1.0464207 0.0605716 -0.3406039 0.0498935 -1.6748862 0.7394155 -0.4796259 0.9852275 -2.3831065 30 O -1.3711074 0.2662917 0.2607931 0.3852217 -1.6369663 -0.3185950 0.2642712 -0.1771123 -1.2537437 31 O -1.3711074 -0.2662917 0.2607931 -0.3852217 -1.6369663 0.3185950 0.2642712 0.1771123 -1.2537437 32 O -1.5136547 0.4752892 -0.1785313 0.3843364 -1.3746545 0.0437927 -0.0415360 0.0699905 -1.2907013 33 O -1.7440012 0.0369006 -0.7820877 0.0171005 -0.9458180 -0.2699025 -1.0747164 -0.2260123 -2.5074708 34 O -1.2898408 0.4058946 0.0263267 0.2623036 -1.8112390 0.2136249 -0.0436778 0.1558003 -1.2073253 35 O -1.2883880 0.3374636 0.1455148 0.2185337 -1.7196857 -0.3851510 0.0212481 -0.3174218 -1.2537437 36 O -1.7816334 0.2296188 0.1271913 0.3205717 -1.1066759 -0.1327163 0.0813815 -0.0009760 -1.2907013 37 O -1.0371758 0.1092411 0.0513400 0.2001940 -1.8511335 0.1765090 -0.0398456 0.0709665 -1.2907013 38 O -1.2898408 -0.4058946 0.0263267 -0.2623036 -1.8112390 -0.2136249 -0.0436778 -0.1558003 -1.2073253 39 O -1.6238533 0.4008066 0.0784167 0.2069487 -1.5029017 0.0217523 0.0317017 -0.0578067 -1.1652820 40 O -1.1687470 0.3492237 0.1573014 0.3690238 -1.5210722 -0.8122590 0.3416258 -1.0437378 -2.5074708 41 O -1.9702278 0.1305180 0.1718412 -0.0130730 -1.1308520 -0.1296120 0.1567659 -0.0400741 -1.2073253 42 O -1.2883880 -0.3374636 0.1455148 -0.2185337 -1.7196857 0.3851510 0.0212481 0.3174218 -1.2537437 43 O -1.3915511 0.3210261 -0.1981679 0.4646171 -1.7095287 0.0840129 -0.1130881 0.1157262 -1.2073253 44 O -1.8526152 0.1072231 -0.4063079 -0.0117069 -1.1554586 0.0665559 -0.2855194 0.1403094 -1.2537437 45 O -1.7816334 -0.2296188 0.1271913 -0.3205717 -1.1066759 0.1327163 0.0813815 0.0009760 -1.2907013 46 O -1.5656026 0.2498563 0.8106546 0.2391782 -1.1557043 -0.0747361 1.0930450 -0.0772455 -2.3831065 47 O -1.6238533 -0.4008066 0.0784167 -0.2069487 -1.5029017 -0.0217523 0.0317017 0.0578067 -1.1652820 48 O -1.9702278 -0.1305180 0.1718412 0.0130730 -1.1308520 0.1296120 0.1567659 0.0400741 -1.2073253 49 O -1.8526152 -0.1072231 -0.4063079 0.0117069 -1.1554586 -0.0665559 -0.2855194 -0.1403094 -1.2537437 50 O -1.7963054 -0.1073835 -0.0203703 -0.3012414 -1.3304497 -0.0787870 -0.0659130 0.0014489 -1.1652820 51 O -1.2699738 0.0026363 -0.0580464 0.1964942 -1.8567812 -0.0570347 0.0342113 -0.0563579 -1.1652820 52 O -1.4699370 0.2944108 -0.4700507 0.3050889 -1.2513698 0.6646794 -0.6134191 0.9079819 -2.3831065 53 O -1.2699738 -0.0026363 -0.0580464 -0.1964942 -1.8567812 0.0570347 0.0342113 0.0563579 -1.1652820 54 O -1.3915511 -0.3210261 -0.1981679 -0.4646171 -1.7095287 -0.0840129 -0.1130881 -0.1157262 -1.2073253 55 O -1.0464207 -0.0605716 -0.3406039 -0.0498935 -1.6748862 -0.7394155 -0.4796259 -0.9852275 -2.3831065 56 O -1.7963054 0.1073835 -0.0203703 0.3012414 -1.3304497 0.0787870 -0.0659130 -0.0014489 -1.1652820 57 O -1.5136547 -0.4752892 -0.1785313 -0.3843364 -1.3746545 -0.0437927 -0.0415360 -0.0699905 -1.2907013 58 O -1.0371758 -0.1092411 0.0513400 -0.2001940 -1.8511335 -0.1765090 -0.0398456 -0.0709665 -1.2907013 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 23, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 59, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 63, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 67, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (yyy) 0.00000002 (yyy) 0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 16:39:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:39:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P31c (159) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.515689018527096 0.000000000000000 0.000000000000000 b -5.757844509263548 9.972879232125955 0.000000000000000 c 0.000000000000000 0.000000000000000 9.114243940000000 Atomic positions (fractional): 1 Cs 0.76187949498249 0.99193330244906 0.98735603841271 132.905 2 Cs 0.99193330244906 0.76187949498249 0.48735603841270 132.905 3 Cs 0.76994619253343 0.00806669755094 0.48735603841270 132.905 4 Cs 0.23005380746657 0.23812050501751 0.98735603841271 132.905 5 Cs 0.23812050501751 0.23005380746657 0.48735603841270 132.905 6 Cs 0.00806669755094 0.76994619253343 0.98735603841271 132.905 7 Cs 0.66666666666667 0.33333333333333 0.24977465491858 132.905 8 Cs 0.33333333333333 0.66666666666667 0.74977465491858 132.905 9 Ba 0.33333333333333 0.66666666666667 0.23862546874416 137.327 10 Ba 0.66666666666667 0.33333333333333 0.73862546874416 137.327 11 P 0.00496796838912 0.45564217048042 0.50680296686340 30.974 12 P 0.69326065059869 0.71673904757112 0.25425849307572 30.974 13 P 0.54932579790870 0.54435782951958 0.00680296686340 30.974 14 P 0.71673904757112 0.69326065059869 0.75425849307572 30.974 15 P 0.45564217048042 0.00496796838912 0.00680296686340 30.974 16 P 0.02347839697243 0.30673934940131 0.25425849307572 30.974 17 P 0.97652160302757 0.28326095242888 0.75425849307572 30.974 18 P 0.45067420209129 0.99503203161088 0.50680296686340 30.974 19 P 0.28326095242888 0.97652160302757 0.25425849307572 30.974 20 P 0.54435782951958 0.54932579790870 0.50680296686340 30.974 21 P 0.99503203161088 0.45067420209129 0.00680296686340 30.974 22 P 0.30673934940131 0.02347839697243 0.75425849307572 30.974 23 O 0.98025205661217 0.32157164473830 0.41955707307479 15.999 24 O 0.32157164473830 0.98025205661217 0.91955707307479 15.999 25 O 0.42553563825001 0.04859478241380 0.16556555188286 15.999 26 O 0.57446436174999 0.62305914416379 0.66556555188286 15.999 27 O 0.67842835526170 0.65868041187387 0.41955707307479 15.999 28 O 0.65868041187387 0.67842835526170 0.91955707307479 15.999 29 O 0.04859478241380 0.42553563825001 0.66556555188286 15.999 30 O 0.54652096152283 0.42104813885761 0.95038055798256 15.999 31 O 0.12547282266522 0.57895186114239 0.45038055798256 15.999 32 O 0.20806639680944 0.04828191092332 0.22373946546683 15.999 33 O 0.34131958812613 0.01974794338783 0.41955707307479 15.999 34 O 0.45109880259545 0.87296935142868 0.01751238492823 15.999 35 O 0.45347903847717 0.87452717733478 0.45038055798256 15.999 36 O 0.04828191092332 0.20806639680944 0.72373946546683 15.999 37 O 0.79193360319055 0.84021551411388 0.72373946546683 15.999 38 O 0.57812945116677 0.12703064857132 0.51751238492823 15.999 39 O 0.78404141614254 0.61177455413051 0.73542743709198 15.999 40 O 0.01974794338783 0.34131958812613 0.91955707307479 15.999 41 O 0.42187054883323 0.54890119740455 0.01751238492823 15.999 42 O 0.57895186114239 0.12547282266522 0.95038055798256 15.999 43 O 0.54890119740455 0.42187054883323 0.51751238492823 15.999 44 O 0.42104813885761 0.54652096152283 0.45038055798256 15.999 45 O 0.84021551411388 0.79193360319055 0.22373946546683 15.999 46 O 0.37694085583621 0.95140521758620 0.66556555188286 15.999 47 O 0.17226686201204 0.38822544586949 0.23542743709198 15.999 48 O 0.87296935142868 0.45109880259545 0.51751238492823 15.999 49 O 0.87452717733478 0.45347903847717 0.95038055798256 15.999 50 O 0.82773313798796 0.21595858385746 0.73542743709198 15.999 51 O 0.21595858385746 0.82773313798796 0.23542743709198 15.999 52 O 0.95140521758620 0.37694085583621 0.16556555188286 15.999 53 O 0.38822544586949 0.17226686201204 0.73542743709198 15.999 54 O 0.12703064857132 0.57812945116677 0.01751238492823 15.999 55 O 0.62305914416379 0.57446436174999 0.16556555188286 15.999 56 O 0.61177455413051 0.78404141614254 0.23542743709198 15.999 57 O 0.15978448588612 0.95171808907668 0.72373946546683 15.999 58 O 0.95171808907668 0.15978448588612 0.22373946546683 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.515689018527096 0.000000000000000 0.000000000000000 b -5.757844509263548 9.972879232125955 0.000000000000000 c 0.000000000000000 0.000000000000000 18.228487879999999 Atomic positions (fractional): 1 Cs 0.76187949498249 0.99193330244906 0.49367801920635 132.905 > 1 2 Cs 0.76187949498249 0.99193330244906 0.99367801920635 132.905 > 1 3 Cs 0.99193330244906 0.76187949498249 0.24367801920635 132.905 > 3 4 Cs 0.99193330244906 0.76187949498249 0.74367801920635 132.905 > 3 5 Cs 0.76994619253343 0.00806669755094 0.24367801920635 132.905 > 5 6 Cs 0.76994619253343 0.00806669755094 0.74367801920635 132.905 > 5 7 Cs 0.23005380746657 0.23812050501751 0.49367801920635 132.905 > 7 8 Cs 0.23005380746657 0.23812050501751 0.99367801920635 132.905 > 7 9 Cs 0.23812050501751 0.23005380746657 0.24367801920635 132.905 > 9 10 Cs 0.23812050501751 0.23005380746657 0.74367801920635 132.905 > 9 11 Cs 0.00806669755094 0.76994619253343 0.49367801920635 132.905 > 11 12 Cs 0.00806669755094 0.76994619253343 0.99367801920635 132.905 > 11 13 Cs 0.66666666666667 0.33333333333333 0.12488732745929 132.905 > 13 14 Cs 0.66666666666667 0.33333333333333 0.62488732745929 132.905 > 13 15 Cs 0.33333333333333 0.66666666666667 0.37488732745929 132.905 > 15 16 Cs 0.33333333333333 0.66666666666667 0.87488732745929 132.905 > 15 17 Ba 0.33333333333333 0.66666666666667 0.11931273437208 137.327 > 17 18 Ba 0.33333333333333 0.66666666666667 0.61931273437208 137.327 > 17 19 Ba 0.66666666666667 0.33333333333333 0.36931273437208 137.327 > 19 20 Ba 0.66666666666667 0.33333333333333 0.86931273437208 137.327 > 19 21 P 0.00496796838912 0.45564217048042 0.25340148343170 30.974 > 21 22 P 0.00496796838912 0.45564217048042 0.75340148343170 30.974 > 21 23 P 0.69326065059869 0.71673904757112 0.12712924653786 30.974 > 23 24 P 0.69326065059869 0.71673904757112 0.62712924653786 30.974 > 23 25 P 0.54932579790870 0.54435782951958 0.00340148343170 30.974 > 25 26 P 0.54932579790870 0.54435782951958 0.50340148343170 30.974 > 25 27 P 0.71673904757112 0.69326065059869 0.37712924653786 30.974 > 27 28 P 0.71673904757112 0.69326065059869 0.87712924653786 30.974 > 27 29 P 0.45564217048042 0.00496796838912 0.00340148343170 30.974 > 29 30 P 0.45564217048042 0.00496796838912 0.50340148343170 30.974 > 29 31 P 0.02347839697243 0.30673934940131 0.12712924653786 30.974 > 31 32 P 0.02347839697243 0.30673934940131 0.62712924653786 30.974 > 31 33 P 0.97652160302757 0.28326095242888 0.37712924653786 30.974 > 33 34 P 0.97652160302757 0.28326095242888 0.87712924653786 30.974 > 33 35 P 0.45067420209129 0.99503203161088 0.25340148343170 30.974 > 35 36 P 0.45067420209129 0.99503203161088 0.75340148343170 30.974 > 35 37 P 0.28326095242888 0.97652160302757 0.12712924653786 30.974 > 37 38 P 0.28326095242888 0.97652160302757 0.62712924653786 30.974 > 37 39 P 0.54435782951958 0.54932579790870 0.25340148343170 30.974 > 39 40 P 0.54435782951958 0.54932579790870 0.75340148343170 30.974 > 39 41 P 0.99503203161088 0.45067420209129 0.00340148343170 30.974 > 41 42 P 0.99503203161088 0.45067420209129 0.50340148343170 30.974 > 41 43 P 0.30673934940131 0.02347839697243 0.37712924653786 30.974 > 43 44 P 0.30673934940131 0.02347839697243 0.87712924653786 30.974 > 43 45 O 0.98025205661217 0.32157164473830 0.20977853653739 15.999 > 45 46 O 0.98025205661217 0.32157164473830 0.70977853653739 15.999 > 45 47 O 0.32157164473830 0.98025205661217 0.45977853653739 15.999 > 47 48 O 0.32157164473830 0.98025205661217 0.95977853653739 15.999 > 47 49 O 0.42553563825001 0.04859478241380 0.08278277594143 15.999 > 49 50 O 0.42553563825001 0.04859478241380 0.58278277594143 15.999 > 49 51 O 0.57446436174999 0.62305914416379 0.33278277594143 15.999 > 51 52 O 0.57446436174999 0.62305914416379 0.83278277594143 15.999 > 51 53 O 0.67842835526170 0.65868041187387 0.20977853653739 15.999 > 53 54 O 0.67842835526170 0.65868041187387 0.70977853653739 15.999 > 53 55 O 0.65868041187387 0.67842835526170 0.45977853653739 15.999 > 55 56 O 0.65868041187387 0.67842835526170 0.95977853653739 15.999 > 55 57 O 0.04859478241380 0.42553563825001 0.33278277594143 15.999 > 57 58 O 0.04859478241380 0.42553563825001 0.83278277594143 15.999 > 57 59 O 0.54652096152283 0.42104813885761 0.47519027899128 15.999 > 59 60 O 0.54652096152283 0.42104813885761 0.97519027899128 15.999 > 59 61 O 0.12547282266522 0.57895186114239 0.22519027899128 15.999 > 61 62 O 0.12547282266522 0.57895186114239 0.72519027899128 15.999 > 61 63 O 0.20806639680944 0.04828191092332 0.11186973273342 15.999 > 63 64 O 0.20806639680944 0.04828191092332 0.61186973273342 15.999 > 63 65 O 0.34131958812613 0.01974794338783 0.20977853653739 15.999 > 65 66 O 0.34131958812613 0.01974794338783 0.70977853653739 15.999 > 65 67 O 0.45109880259545 0.87296935142868 0.00875619246411 15.999 > 67 68 O 0.45109880259545 0.87296935142868 0.50875619246411 15.999 > 67 69 O 0.45347903847717 0.87452717733478 0.22519027899128 15.999 > 69 70 O 0.45347903847717 0.87452717733478 0.72519027899128 15.999 > 69 71 O 0.04828191092332 0.20806639680944 0.36186973273342 15.999 > 71 72 O 0.04828191092332 0.20806639680944 0.86186973273342 15.999 > 71 73 O 0.79193360319055 0.84021551411388 0.36186973273342 15.999 > 73 74 O 0.79193360319055 0.84021551411388 0.86186973273342 15.999 > 73 75 O 0.57812945116677 0.12703064857132 0.25875619246411 15.999 > 75 76 O 0.57812945116677 0.12703064857132 0.75875619246411 15.999 > 75 77 O 0.78404141614254 0.61177455413051 0.36771371854599 15.999 > 77 78 O 0.78404141614254 0.61177455413051 0.86771371854599 15.999 > 77 79 O 0.01974794338783 0.34131958812613 0.45977853653739 15.999 > 79 80 O 0.01974794338783 0.34131958812613 0.95977853653739 15.999 > 79 81 O 0.42187054883323 0.54890119740455 0.00875619246411 15.999 > 81 82 O 0.42187054883323 0.54890119740455 0.50875619246411 15.999 > 81 83 O 0.57895186114239 0.12547282266522 0.47519027899128 15.999 > 83 84 O 0.57895186114239 0.12547282266522 0.97519027899128 15.999 > 83 85 O 0.54890119740455 0.42187054883323 0.25875619246411 15.999 > 85 86 O 0.54890119740455 0.42187054883323 0.75875619246411 15.999 > 85 87 O 0.42104813885761 0.54652096152283 0.22519027899128 15.999 > 87 88 O 0.42104813885761 0.54652096152283 0.72519027899128 15.999 > 87 89 O 0.84021551411388 0.79193360319055 0.11186973273342 15.999 > 89 90 O 0.84021551411388 0.79193360319055 0.61186973273342 15.999 > 89 91 O 0.37694085583621 0.95140521758620 0.33278277594143 15.999 > 91 92 O 0.37694085583621 0.95140521758620 0.83278277594143 15.999 > 91 93 O 0.17226686201204 0.38822544586949 0.11771371854599 15.999 > 93 94 O 0.17226686201204 0.38822544586949 0.61771371854599 15.999 > 93 95 O 0.87296935142868 0.45109880259545 0.25875619246411 15.999 > 95 96 O 0.87296935142868 0.45109880259545 0.75875619246411 15.999 > 95 97 O 0.87452717733478 0.45347903847717 0.47519027899128 15.999 > 97 98 O 0.87452717733478 0.45347903847717 0.97519027899128 15.999 > 97 99 O 0.82773313798796 0.21595858385746 0.36771371854599 15.999 > 99 100 O 0.82773313798796 0.21595858385746 0.86771371854599 15.999 > 99 101 O 0.21595858385746 0.82773313798796 0.11771371854599 15.999 > 101 102 O 0.21595858385746 0.82773313798796 0.61771371854599 15.999 > 101 103 O 0.95140521758620 0.37694085583621 0.08278277594143 15.999 > 103 104 O 0.95140521758620 0.37694085583621 0.58278277594143 15.999 > 103 105 O 0.38822544586949 0.17226686201204 0.36771371854599 15.999 > 105 106 O 0.38822544586949 0.17226686201204 0.86771371854599 15.999 > 105 107 O 0.12703064857132 0.57812945116677 0.00875619246411 15.999 > 107 108 O 0.12703064857132 0.57812945116677 0.50875619246411 15.999 > 107 109 O 0.62305914416379 0.57446436174999 0.08278277594143 15.999 > 109 110 O 0.62305914416379 0.57446436174999 0.58278277594143 15.999 > 109 111 O 0.61177455413051 0.78404141614254 0.11771371854599 15.999 > 111 112 O 0.61177455413051 0.78404141614254 0.61771371854599 15.999 > 111 113 O 0.15978448588612 0.95171808907668 0.36186973273342 15.999 > 113 114 O 0.15978448588612 0.95171808907668 0.86186973273342 15.999 > 113 115 O 0.95171808907668 0.15978448588612 0.11186973273342 15.999 > 115 116 O 0.95171808907668 0.15978448588612 0.61186973273342 15.999 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4933292 -0.0000000 0.0000000 0.0000000 2.4933292 0.0000000 0.0000000 0.0000000 2.5260331 -------------------------- Born effective charges -------------------------- 1 Cs 1.2320005 -0.0083403 0.0212073 0.0009230 1.4900503 -0.0039851 0.0253154 -0.0410713 1.3102925 2 Cs 1.4287496 0.1145162 -0.0140548 0.1052529 1.2933012 0.0163735 -0.0482265 0.0013881 1.3102925 3 Cs 1.2320005 0.0083403 0.0212073 -0.0009230 1.4900503 0.0039851 0.0253154 0.0410713 1.3102925 4 Cs 1.4287496 -0.1145162 -0.0140548 -0.1052529 1.2933012 -0.0163735 -0.0482265 -0.0013881 1.3102925 5 Cs 1.4223261 -0.1089615 -0.0071525 -0.1182248 1.2997247 -0.0203586 0.0229111 -0.0424594 1.3102925 6 Cs 1.4223261 0.1089615 -0.0071525 0.1182248 1.2997247 0.0203586 0.0229111 0.0424594 1.3102925 7 Cs 1.3016065 0.0363645 -0.0000000 -0.0363645 1.3016065 -0.0000000 -0.0000000 0.0000000 1.4158321 8 Cs 1.3016065 -0.0363645 -0.0000000 0.0363645 1.3016065 -0.0000000 -0.0000000 0.0000000 1.4158321 9 Ba 2.8694548 -0.0287892 -0.0000000 0.0287892 2.8694548 -0.0000000 -0.0000000 0.0000000 2.5154532 10 Ba 2.8694548 0.0287892 -0.0000000 -0.0287892 2.8694548 -0.0000000 -0.0000000 0.0000000 2.5154532 11 P 3.0873563 -0.1322077 -0.1335038 -0.1542553 2.9921222 -0.4576272 -0.0110577 0.3002149 3.5516087 12 P 2.9001383 0.1725538 -0.0956460 -0.1244133 3.0529689 -0.3057022 0.0965946 0.2861499 3.6352999 13 P 3.0873563 0.1322077 -0.1335038 0.1542553 2.9921222 0.4576272 -0.0110577 -0.3002149 3.5516087 14 P 2.9939158 -0.0702708 -0.2169229 0.2266963 2.9591914 -0.2356830 0.1995158 0.2267283 3.6352999 15 P 3.1399728 -0.1238771 -0.3295649 -0.1018295 2.9395057 -0.3444313 0.2655226 0.1405312 3.5516087 16 P 2.9939158 0.0702708 -0.2169229 -0.2266963 2.9591914 0.2356830 0.1995158 -0.2267283 3.6352999 17 P 2.9001383 -0.1725538 -0.0956460 0.1244133 3.0529689 0.3057022 0.0965946 -0.2861499 3.6352999 18 P 3.1399728 0.1238771 -0.3295649 0.1018295 2.9395057 0.3444313 0.2655226 -0.1405312 3.5516087 19 P 3.0356067 0.2026260 0.3125689 -0.0943411 2.9175005 0.0700192 -0.2961104 -0.0594216 3.6352999 20 P 2.8918886 0.0414019 0.4630687 0.0193544 3.1875899 0.1131959 -0.2544649 -0.1596837 3.5516087 21 P 2.8918886 -0.0414019 0.4630687 -0.0193544 3.1875899 -0.1131959 -0.2544649 0.1596837 3.5516087 22 P 3.0356067 -0.2026260 0.3125689 0.0943411 2.9175005 -0.0700192 -0.2961104 0.0594216 3.6352999 23 O -1.1219806 0.3420233 0.6247862 0.3222231 -1.5678386 -0.5423565 0.7330906 -0.8177255 -2.5074708 24 O -1.7440012 -0.0369006 -0.7820877 -0.0171005 -0.9458180 0.2699025 -1.0747164 0.2260123 -2.5074708 25 O -1.5656026 -0.2498563 0.8106546 -0.2391782 -1.1557043 0.0747361 1.0930450 0.0772455 -2.3831065 26 O -1.4699370 -0.2944108 -0.4700507 -0.3050889 -1.2513698 -0.6646794 -0.6134191 -0.9079819 -2.3831065 27 O -1.1687470 -0.3492237 0.1573014 -0.3690238 -1.5210722 0.8122590 0.3416258 1.0437378 -2.5074708 28 O -1.1219806 -0.3420233 0.6247862 -0.3222231 -1.5678386 0.5423565 0.7330906 0.8177255 -2.5074708 29 O -1.0464207 0.0605716 -0.3406039 0.0498935 -1.6748862 0.7394155 -0.4796259 0.9852275 -2.3831065 30 O -1.3711074 0.2662917 0.2607931 0.3852217 -1.6369663 -0.3185950 0.2642712 -0.1771123 -1.2537437 31 O -1.3711074 -0.2662917 0.2607931 -0.3852217 -1.6369663 0.3185950 0.2642712 0.1771123 -1.2537437 32 O -1.5136547 0.4752892 -0.1785313 0.3843364 -1.3746545 0.0437927 -0.0415360 0.0699905 -1.2907013 33 O -1.7440012 0.0369006 -0.7820877 0.0171005 -0.9458180 -0.2699025 -1.0747164 -0.2260123 -2.5074708 34 O -1.2898408 0.4058946 0.0263267 0.2623036 -1.8112390 0.2136249 -0.0436778 0.1558003 -1.2073253 35 O -1.2883880 0.3374636 0.1455148 0.2185337 -1.7196857 -0.3851510 0.0212481 -0.3174218 -1.2537437 36 O -1.7816334 0.2296188 0.1271913 0.3205717 -1.1066759 -0.1327163 0.0813815 -0.0009760 -1.2907013 37 O -1.0371758 0.1092411 0.0513400 0.2001940 -1.8511335 0.1765090 -0.0398456 0.0709665 -1.2907013 38 O -1.2898408 -0.4058946 0.0263267 -0.2623036 -1.8112390 -0.2136249 -0.0436778 -0.1558003 -1.2073253 39 O -1.6238533 0.4008066 0.0784167 0.2069487 -1.5029017 0.0217523 0.0317017 -0.0578067 -1.1652820 40 O -1.1687470 0.3492237 0.1573014 0.3690238 -1.5210722 -0.8122590 0.3416258 -1.0437378 -2.5074708 41 O -1.9702278 0.1305180 0.1718412 -0.0130730 -1.1308520 -0.1296120 0.1567659 -0.0400741 -1.2073253 42 O -1.2883880 -0.3374636 0.1455148 -0.2185337 -1.7196857 0.3851510 0.0212481 0.3174218 -1.2537437 43 O -1.3915511 0.3210261 -0.1981679 0.4646171 -1.7095287 0.0840129 -0.1130881 0.1157262 -1.2073253 44 O -1.8526152 0.1072231 -0.4063079 -0.0117069 -1.1554586 0.0665559 -0.2855194 0.1403094 -1.2537437 45 O -1.7816334 -0.2296188 0.1271913 -0.3205717 -1.1066759 0.1327163 0.0813815 0.0009760 -1.2907013 46 O -1.5656026 0.2498563 0.8106546 0.2391782 -1.1557043 -0.0747361 1.0930450 -0.0772455 -2.3831065 47 O -1.6238533 -0.4008066 0.0784167 -0.2069487 -1.5029017 -0.0217523 0.0317017 0.0578067 -1.1652820 48 O -1.9702278 -0.1305180 0.1718412 0.0130730 -1.1308520 0.1296120 0.1567659 0.0400741 -1.2073253 49 O -1.8526152 -0.1072231 -0.4063079 0.0117069 -1.1554586 -0.0665559 -0.2855194 -0.1403094 -1.2537437 50 O -1.7963054 -0.1073835 -0.0203703 -0.3012414 -1.3304497 -0.0787870 -0.0659130 0.0014489 -1.1652820 51 O -1.2699738 0.0026363 -0.0580464 0.1964942 -1.8567812 -0.0570347 0.0342113 -0.0563579 -1.1652820 52 O -1.4699370 0.2944108 -0.4700507 0.3050889 -1.2513698 0.6646794 -0.6134191 0.9079819 -2.3831065 53 O -1.2699738 -0.0026363 -0.0580464 -0.1964942 -1.8567812 0.0570347 0.0342113 0.0563579 -1.1652820 54 O -1.3915511 -0.3210261 -0.1981679 -0.4646171 -1.7095287 -0.0840129 -0.1130881 -0.1157262 -1.2073253 55 O -1.0464207 -0.0605716 -0.3406039 -0.0498935 -1.6748862 -0.7394155 -0.4796259 -0.9852275 -2.3831065 56 O -1.7963054 0.1073835 -0.0203703 0.3012414 -1.3304497 0.0787870 -0.0659130 -0.0014489 -1.1652820 57 O -1.5136547 -0.4752892 -0.1785313 -0.3843364 -1.3746545 -0.0437927 -0.0415360 -0.0699905 -1.2907013 58 O -1.0371758 -0.1092411 0.0513400 -0.2001940 -1.8511335 -0.1765090 -0.0398456 -0.0709665 -1.2907013 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yyy) 0.00000002 (yyy) 0.00000002 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] 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: 0.41, Number of G-points: 283, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/19) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 -0.000) 0.000 1.100 ( 0.000 0.000 -0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.126 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 -0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 -0.000) 0.000 1.526 ( 0.000 0.000 -0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.570 ( -0.000 0.000 -0.000) 0.000 1.632 ( 0.000 0.000 -0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 -0.000) 0.000 1.680 ( 0.000 0.000 -0.000) 0.000 1.695 ( 0.000 -0.000 -0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 -0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.828 ( -0.000 -0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 -0.000) 0.000 2.358 ( 0.000 0.000 -0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 -0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 -0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.892 ( -0.000 0.000 -0.000) 0.000 3.024 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 -0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.440 ( -0.000 0.000 -0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 -0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 4.034 ( -0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 4.537 ( 0.000 0.000 -0.000) 0.000 4.537 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 0.000 -0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 5.188 ( 0.000 0.000 0.000) 0.000 5.929 ( 0.000 0.000 0.000) 0.000 5.929 ( 0.000 0.000 0.000) 0.000 6.101 ( 0.000 0.000 0.000) 0.000 7.514 ( 0.000 0.000 0.000) 0.000 7.514 ( 0.000 0.000 0.000) 0.000 7.543 ( 0.000 0.000 -0.000) 0.000 7.878 ( 0.000 0.000 -0.000) 0.000 7.914 ( 0.000 0.000 0.000) 0.000 7.914 ( 0.000 0.000 -0.000) 0.000 8.122 ( -0.000 -0.000 0.000) 0.000 8.175 ( 0.000 0.000 -0.000) 0.000 8.175 ( 0.000 0.000 0.000) 0.000 8.478 ( 0.000 0.000 0.000) 0.000 8.478 ( 0.000 0.000 0.000) 0.000 8.565 ( 0.000 0.000 0.000) 0.000 8.565 ( 0.000 0.000 -0.000) 0.000 8.691 ( 0.000 0.000 0.000) 0.000 8.716 ( 0.000 0.000 0.000) 0.000 9.253 ( 0.000 0.000 0.000) 0.000 9.253 ( 0.000 0.000 0.000) 0.000 9.333 ( -0.000 0.000 -0.000) 0.000 10.582 ( 0.000 0.000 0.000) 0.000 10.582 ( 0.000 0.000 0.000) 0.000 10.616 ( 0.000 0.000 -0.000) 0.000 10.913 ( 0.000 0.000 0.000) 0.000 10.915 ( 0.000 0.000 -0.000) 0.000 10.915 ( 0.000 0.000 -0.000) 0.000 11.175 ( 0.000 0.000 0.000) 0.000 11.193 ( 0.000 0.000 0.000) 0.000 11.193 ( 0.000 0.000 0.000) 0.000 12.303 ( 0.000 0.000 -0.000) 0.000 12.303 ( 0.000 0.000 0.000) 0.000 12.310 ( 0.000 0.000 0.000) 0.000 12.779 ( 0.000 0.000 0.000) 0.000 12.807 ( 0.000 0.000 -0.000) 0.000 12.807 ( 0.000 0.000 0.000) 0.000 13.645 ( 0.000 0.000 0.000) 0.000 13.645 ( 0.000 0.000 0.000) 0.000 13.650 ( 0.000 0.000 -0.000) 0.000 13.934 ( 0.000 0.000 0.000) 0.000 13.934 ( 0.000 0.000 0.000) 0.000 14.188 ( 0.000 0.000 0.000) 0.000 14.188 ( 0.000 0.000 -0.000) 0.000 14.229 ( 0.000 0.000 -0.000) 0.000 14.296 ( -0.000 0.000 0.000) 0.000 14.493 ( 0.000 0.000 0.000) 0.000 14.521 ( 0.000 0.000 -0.000) 0.000 14.521 ( 0.000 0.000 0.000) 0.000 14.994 ( 0.000 0.000 0.000) 0.000 15.069 ( 0.000 0.000 0.000) 0.000 15.069 ( 0.000 0.000 0.000) 0.000 15.448 ( 0.000 0.000 0.000) 0.000 15.448 ( 0.000 0.000 -0.000) 0.000 15.594 ( 0.000 0.000 -0.000) 0.000 16.488 ( 0.000 0.000 0.000) 0.000 16.488 ( 0.000 0.000 0.000) 0.000 16.598 ( -0.000 0.000 -0.000) 0.000 16.999 ( 0.000 0.000 0.000) 0.000 17.027 ( 0.000 0.000 0.000) 0.000 17.027 ( -0.000 0.000 -0.000) 0.000 19.144 ( 0.000 0.000 -0.000) 0.000 19.144 ( 0.000 0.000 0.000) 0.000 19.180 ( 0.000 0.000 0.000) 0.000 21.158 ( 0.000 0.000 -0.000) 0.000 21.158 ( 0.000 0.000 0.000) 0.000 21.246 ( -0.000 0.000 0.000) 0.000 21.546 ( 0.000 0.000 0.000) 0.000 21.546 ( 0.000 0.000 0.000) 0.000 21.721 ( -0.000 0.000 0.000) 0.000 22.153 ( 0.000 0.000 0.000) 0.000 22.153 ( 0.000 0.000 0.000) 0.000 22.236 ( 0.000 0.000 -0.000) 0.000 24.761 ( 0.000 0.000 0.000) 0.000 24.761 ( 0.000 0.000 0.000) 0.000 24.772 ( 0.000 0.000 -0.000) 0.000 27.548 ( 0.000 0.000 0.000) 0.000 27.548 ( 0.000 0.000 -0.000) 0.000 27.875 ( 0.000 0.000 0.000) 0.000 28.031 ( 0.000 0.000 -0.000) 0.000 28.031 ( 0.000 0.000 -0.000) 0.000 28.318 ( 0.000 0.000 0.000) 0.000 28.920 ( 0.000 0.000 -0.000) 0.000 28.921 ( 0.000 0.000 0.000) 0.000 28.921 ( 0.000 0.000 0.000) 0.000 31.293 ( 0.000 0.000 0.000) 0.000 31.338 ( 0.000 0.000 0.000) 0.000 31.338 ( 0.000 0.000 0.000) 0.000 31.871 ( 0.000 0.000 0.000) 0.000 31.871 ( 0.000 0.000 -0.000) 0.000 31.888 ( 0.000 0.000 -0.000) 0.000 32.119 ( 0.000 0.000 -0.000) 0.000 32.119 ( 0.000 0.000 0.000) 0.000 32.196 ( 0.000 0.000 -0.000) 0.000 33.013 ( 0.000 0.000 -0.000) 0.000 33.013 ( 0.000 0.000 -0.000) 0.000 33.102 ( 0.000 0.000 0.000) 0.000 36.151 ( 0.000 0.000 0.000) 0.000 36.151 ( 0.000 0.000 0.000) 0.000 36.157 ( 0.000 0.000 0.000) 0.000 36.157 ( 0.000 0.000 -0.000) 0.000 36.355 ( 0.000 -0.000 0.000) 0.000 36.430 ( 0.000 0.000 0.000) 0.000 36.674 ( 0.000 0.000 -0.000) 0.000 36.674 ( 0.000 0.000 0.000) 0.000 36.941 ( 0.000 0.000 -0.000) 0.000 36.941 ( 0.000 0.000 -0.000) 0.000 37.056 ( 0.000 0.000 0.000) 0.000 37.908 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/19) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 12.601 7.275 0.000) 14.550 0.387 ( 15.890 9.174 0.000) 18.348 0.645 ( 24.552 14.175 0.000) 28.351 1.046 ( -4.107 -2.371 0.000) 4.742 1.070 ( -2.547 -1.471 0.000) 2.941 1.085 ( -0.473 -0.273 0.000) 0.546 1.124 ( -0.114 -0.066 0.000) 0.132 1.227 ( 0.262 0.151 0.000) 0.303 1.260 ( 1.201 0.693 0.000) 1.387 1.308 ( -10.980 -6.339 0.000) 12.679 1.412 ( -1.711 -0.988 0.000) 1.975 1.436 ( -0.041 -0.023 0.000) 0.047 1.461 ( -5.909 -3.411 0.000) 6.823 1.520 ( -0.573 -0.331 0.000) 0.662 1.576 ( -3.084 -1.781 0.000) 3.562 1.587 ( -0.990 -0.572 0.000) 1.143 1.612 ( -2.714 -1.567 0.000) 3.134 1.657 ( 0.441 0.255 0.000) 0.509 1.677 ( 0.381 0.220 0.000) 0.439 1.719 ( -1.508 -0.871 0.000) 1.741 1.731 ( -1.726 -0.996 0.000) 1.993 1.770 ( 0.807 0.466 0.000) 0.931 1.772 ( 1.860 1.074 0.000) 2.148 1.796 ( 1.340 0.773 0.000) 1.547 1.814 ( 2.647 1.528 0.000) 3.056 1.863 ( 1.803 1.041 0.000) 2.082 1.958 ( 0.043 0.025 0.000) 0.049 2.052 ( -3.536 -2.041 0.000) 4.083 2.070 ( -3.559 -2.055 0.000) 4.110 2.140 ( 2.863 1.653 0.000) 3.306 2.302 ( 4.685 2.705 0.000) 5.409 2.317 ( 0.227 0.131 0.000) 0.262 2.404 ( 1.437 0.830 0.000) 1.660 2.406 ( 0.565 0.326 0.000) 0.652 2.541 ( -0.186 -0.107 0.000) 0.215 2.561 ( -4.042 -2.334 0.000) 4.668 2.629 ( -2.691 -1.554 0.000) 3.108 2.632 ( -1.898 -1.096 0.000) 2.191 2.683 ( -2.223 -1.283 0.000) 2.567 2.832 ( -1.456 -0.840 0.000) 1.681 2.879 ( 1.937 1.118 0.000) 2.237 2.904 ( 1.809 1.044 0.000) 2.089 2.934 ( 3.036 1.753 0.000) 3.506 2.955 ( 3.202 1.848 0.000) 3.697 3.035 ( 0.356 0.205 0.000) 0.411 3.082 ( -0.386 -0.223 0.000) 0.445 3.133 ( 1.251 0.722 0.000) 1.444 3.173 ( -1.832 -1.057 0.000) 2.115 3.208 ( -0.286 -0.165 0.000) 0.330 3.320 ( -0.311 -0.180 0.000) 0.360 3.391 ( 1.800 1.039 0.000) 2.078 3.422 ( 0.520 0.300 0.000) 0.600 3.673 ( 2.636 1.522 0.000) 3.043 3.767 ( 1.546 0.892 0.000) 1.785 3.934 ( -0.629 -0.363 0.000) 0.727 4.010 ( -1.943 -1.122 0.000) 2.243 4.051 ( -1.211 -0.699 0.000) 1.398 4.066 ( -0.867 -0.500 0.000) 1.001 4.117 ( 0.640 0.369 0.000) 0.739 4.312 ( -0.571 -0.330 0.000) 0.660 4.384 ( 1.267 0.731 0.000) 1.463 4.522 ( -1.337 -0.772 0.000) 1.544 4.538 ( -0.069 -0.040 0.000) 0.079 4.631 ( -0.060 -0.035 0.000) 0.070 4.938 ( -0.704 -0.406 0.000) 0.813 5.158 ( -2.164 -1.250 0.000) 2.499 5.926 ( -0.368 -0.213 0.000) 0.425 5.951 ( 1.720 0.993 0.000) 1.986 6.094 ( -0.563 -0.325 0.000) 0.650 7.515 ( 0.067 0.039 0.000) 0.077 7.517 ( 0.210 0.121 0.000) 0.243 7.539 ( -0.349 -0.201 0.000) 0.403 7.882 ( 0.353 0.204 0.000) 0.407 7.912 ( -0.129 -0.075 0.000) 0.149 7.918 ( 0.282 0.163 0.000) 0.325 8.106 ( -0.814 -0.470 0.000) 0.940 8.172 ( -0.240 -0.138 0.000) 0.277 8.201 ( 1.560 0.900 0.000) 1.801 8.480 ( -0.106 -0.061 0.000) 0.123 8.490 ( 0.863 0.498 0.000) 0.996 8.565 ( -0.437 -0.253 0.000) 0.505 8.571 ( 0.359 0.207 0.000) 0.414 8.692 ( 0.083 0.048 0.000) 0.096 8.713 ( -0.280 -0.162 0.000) 0.323 9.236 ( -1.169 -0.675 0.000) 1.350 9.260 ( 0.604 0.349 0.000) 0.697 9.335 ( 0.044 0.025 0.000) 0.051 10.582 ( 0.000 0.000 0.000) 0.000 10.583 ( 0.036 0.021 0.000) 0.041 10.614 ( -0.193 -0.112 0.000) 0.223 10.904 ( -0.688 -0.397 0.000) 0.794 10.917 ( 0.190 0.110 0.000) 0.219 10.932 ( 0.151 0.087 0.000) 0.175 11.181 ( 0.275 0.159 0.000) 0.317 11.192 ( -0.068 -0.039 0.000) 0.079 11.195 ( 0.291 0.168 0.000) 0.336 12.289 ( -0.687 -0.396 0.000) 0.793 12.323 ( 0.510 0.294 0.000) 0.589 12.325 ( 0.177 0.102 0.000) 0.204 12.781 ( 0.119 0.069 0.000) 0.137 12.804 ( -0.213 -0.123 0.000) 0.246 12.881 ( 0.087 0.050 0.000) 0.101 13.638 ( -0.402 -0.232 0.000) 0.465 13.647 ( 0.180 0.104 0.000) 0.208 13.655 ( 0.156 0.090 0.000) 0.180 13.938 ( 0.294 0.170 0.000) 0.340 13.956 ( 1.843 1.064 0.000) 2.129 14.176 ( -0.892 -0.515 0.000) 1.030 14.201 ( -1.011 -0.584 0.000) 1.167 14.210 ( -0.333 -0.192 0.000) 0.385 14.288 ( -0.577 -0.333 0.000) 0.666 14.492 ( 0.064 0.037 0.000) 0.074 14.521 ( -0.105 -0.061 0.000) 0.122 14.546 ( -0.119 -0.069 0.000) 0.138 15.004 ( 0.809 0.467 0.000) 0.935 15.067 ( -0.197 -0.114 0.000) 0.228 15.162 ( -0.409 -0.236 0.000) 0.472 15.457 ( 0.679 0.392 0.000) 0.784 15.461 ( 1.138 0.657 0.000) 1.314 15.579 ( -1.177 -0.680 0.000) 1.359 16.481 ( -0.485 -0.280 0.000) 0.560 16.559 ( 0.205 0.118 0.000) 0.236 16.599 ( 0.049 0.028 0.000) 0.057 17.002 ( 0.190 0.110 0.000) 0.220 17.026 ( -0.146 -0.084 0.000) 0.168 17.140 ( -0.027 -0.016 0.000) 0.031 19.141 ( -0.395 -0.228 0.000) 0.456 19.151 ( 0.427 0.247 0.000) 0.493 19.181 ( -0.038 -0.022 0.000) 0.043 21.155 ( -0.195 -0.113 0.000) 0.225 21.166 ( -0.163 -0.094 0.000) 0.188 21.246 ( -0.030 -0.017 0.000) 0.035 21.542 ( -0.254 -0.147 0.000) 0.294 21.630 ( 0.624 0.360 0.000) 0.721 21.710 ( -0.854 -0.493 0.000) 0.986 22.162 ( 0.702 0.405 0.000) 0.811 22.221 ( -0.850 -0.491 0.000) 0.981 22.258 ( 0.503 0.291 0.000) 0.581 24.758 ( -0.222 -0.128 0.000) 0.257 24.763 ( 0.159 0.092 0.000) 0.183 24.774 ( 0.081 0.047 0.000) 0.093 27.554 ( 0.428 0.247 0.000) 0.494 27.575 ( 1.807 1.043 0.000) 2.086 27.837 ( -3.038 -1.754 0.000) 3.508 28.046 ( 0.755 0.436 0.000) 0.872 28.053 ( 1.192 0.688 0.000) 1.377 28.287 ( -2.513 -1.451 0.000) 2.902 28.917 ( -0.237 -0.137 0.000) 0.273 28.920 ( -0.030 -0.017 0.000) 0.035 29.089 ( 0.077 0.045 0.000) 0.089 31.271 ( -1.735 -1.002 0.000) 2.004 31.332 ( -0.246 -0.142 0.000) 0.284 31.860 ( 0.575 0.332 0.000) 0.664 31.871 ( 0.018 0.010 0.000) 0.021 31.888 ( 0.076 0.044 0.000) 0.088 31.999 ( 1.552 0.896 0.000) 1.792 32.131 ( 0.926 0.534 0.000) 1.069 32.195 ( -0.345 -0.199 0.000) 0.399 32.201 ( -0.448 -0.259 0.000) 0.518 33.023 ( 0.606 0.350 0.000) 0.700 33.025 ( 0.564 0.326 0.000) 0.651 33.097 ( -0.445 -0.257 0.000) 0.514 36.151 ( -0.017 -0.010 0.000) 0.019 36.156 ( -0.069 -0.040 0.000) 0.080 36.177 ( 2.123 1.226 0.000) 2.452 36.242 ( 1.437 0.830 0.000) 1.659 36.360 ( 0.433 0.250 0.000) 0.500 36.409 ( -1.728 -0.998 0.000) 1.995 36.665 ( -0.719 -0.415 0.000) 0.830 36.769 ( -0.970 -0.560 0.000) 1.120 36.929 ( -0.858 -0.496 0.000) 0.991 37.053 ( -0.170 -0.098 0.000) 0.196 37.719 ( 0.878 0.507 0.000) 1.014 37.906 ( -0.114 -0.066 0.000) 0.132 ======================= Grid point 2 (3/19) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 6.162 3.558 0.000) 7.115 0.708 ( 11.492 6.635 0.000) 13.270 0.900 ( -5.495 -3.172 0.000) 6.345 0.960 ( -7.855 -4.535 0.000) 9.070 1.031 ( 4.218 2.435 0.000) 4.870 1.047 ( -2.951 -1.704 0.000) 3.407 1.119 ( -0.316 -0.182 0.000) 0.365 1.129 ( 4.397 2.538 0.000) 5.077 1.222 ( -2.151 -1.242 0.000) 2.483 1.300 ( -3.617 -2.088 0.000) 4.177 1.347 ( 1.215 0.702 0.000) 1.404 1.415 ( 1.325 0.765 0.000) 1.530 1.460 ( -0.758 -0.437 0.000) 0.875 1.467 ( -0.949 -0.548 0.000) 1.096 1.533 ( -3.177 -1.834 0.000) 3.669 1.554 ( 2.380 1.374 0.000) 2.748 1.602 ( 0.438 0.253 0.000) 0.506 1.632 ( -2.024 -1.169 0.000) 2.338 1.695 ( 0.715 0.413 0.000) 0.825 1.714 ( 2.570 1.484 0.000) 2.968 1.731 ( 0.776 0.448 0.000) 0.897 1.778 ( -1.109 -0.640 0.000) 1.281 1.790 ( 0.956 0.552 0.000) 1.104 1.830 ( 1.039 0.600 0.000) 1.200 1.873 ( 1.407 0.813 0.000) 1.625 1.893 ( 1.158 0.668 0.000) 1.337 1.951 ( -0.402 -0.232 0.000) 0.464 1.974 ( -2.726 -1.574 0.000) 3.148 2.033 ( 0.487 0.281 0.000) 0.563 2.206 ( 0.937 0.541 0.000) 1.082 2.263 ( -3.345 -1.931 0.000) 3.863 2.342 ( -2.106 -1.216 0.000) 2.432 2.423 ( 2.219 1.281 0.000) 2.563 2.467 ( -1.066 -0.615 0.000) 1.230 2.469 ( 1.289 0.744 0.000) 1.488 2.491 ( -0.856 -0.494 0.000) 0.988 2.541 ( -4.112 -2.374 0.000) 4.748 2.617 ( -1.692 -0.977 0.000) 1.953 2.660 ( 1.010 0.583 0.000) 1.167 2.809 ( -0.481 -0.278 0.000) 0.556 2.930 ( 1.922 1.110 0.000) 2.219 2.955 ( 2.008 1.160 0.000) 2.319 2.979 ( -0.659 -0.380 0.000) 0.761 2.998 ( 1.229 0.710 0.000) 1.419 3.043 ( 0.731 0.422 0.000) 0.844 3.066 ( -0.730 -0.421 0.000) 0.843 3.133 ( -0.817 -0.472 0.000) 0.944 3.168 ( 0.259 0.149 0.000) 0.299 3.209 ( 0.453 0.261 0.000) 0.523 3.310 ( -0.192 -0.111 0.000) 0.222 3.413 ( 0.907 0.524 0.000) 1.047 3.476 ( 2.047 1.182 0.000) 2.364 3.701 ( -0.145 -0.084 0.000) 0.167 3.823 ( 2.106 1.216 0.000) 2.432 3.912 ( -0.197 -0.114 0.000) 0.228 3.961 ( -2.089 -1.206 0.000) 2.412 4.039 ( 0.073 0.042 0.000) 0.085 4.049 ( -0.474 -0.274 0.000) 0.547 4.122 ( -0.039 -0.023 0.000) 0.045 4.316 ( 0.543 0.314 0.000) 0.627 4.403 ( 0.426 0.246 0.000) 0.492 4.481 ( -1.669 -0.964 0.000) 1.927 4.539 ( 0.042 0.024 0.000) 0.049 4.629 ( -0.100 -0.058 0.000) 0.115 4.918 ( -0.704 -0.406 0.000) 0.813 5.116 ( -1.037 -0.599 0.000) 1.198 5.918 ( -0.220 -0.127 0.000) 0.254 5.993 ( 1.460 0.843 0.000) 1.686 6.076 ( -0.790 -0.456 0.000) 0.913 7.517 ( 0.063 0.036 0.000) 0.073 7.522 ( 0.285 0.164 0.000) 0.329 7.530 ( -0.356 -0.206 0.000) 0.411 7.892 ( 0.373 0.215 0.000) 0.431 7.908 ( -0.224 -0.129 0.000) 0.258 7.923 ( 0.143 0.082 0.000) 0.165 8.094 ( -0.225 -0.130 0.000) 0.260 8.167 ( -0.156 -0.090 0.000) 0.181 8.229 ( 0.668 0.386 0.000) 0.771 8.478 ( -0.073 -0.042 0.000) 0.084 8.508 ( 0.464 0.268 0.000) 0.536 8.555 ( -0.226 -0.131 0.000) 0.261 8.580 ( 0.306 0.177 0.000) 0.354 8.695 ( 0.137 0.079 0.000) 0.159 8.705 ( -0.313 -0.181 0.000) 0.361 9.213 ( -0.611 -0.353 0.000) 0.706 9.276 ( 0.543 0.313 0.000) 0.627 9.332 ( -0.244 -0.141 0.000) 0.282 10.582 ( 0.007 0.004 0.000) 0.008 10.584 ( 0.004 0.002 0.000) 0.005 10.610 ( -0.110 -0.063 0.000) 0.127 10.889 ( -0.428 -0.247 0.000) 0.494 10.920 ( 0.098 0.057 0.000) 0.114 10.935 ( 0.093 0.054 0.000) 0.107 11.183 ( -0.018 -0.010 0.000) 0.020 11.191 ( -0.013 -0.008 0.000) 0.015 11.205 ( 0.354 0.205 0.000) 0.409 12.277 ( -0.289 -0.167 0.000) 0.334 12.326 ( 0.047 0.027 0.000) 0.055 12.334 ( 0.254 0.147 0.000) 0.293 12.785 ( 0.167 0.097 0.000) 0.193 12.798 ( -0.228 -0.131 0.000) 0.263 12.882 ( 0.052 0.030 0.000) 0.060 13.631 ( -0.165 -0.096 0.000) 0.191 13.652 ( 0.198 0.115 0.000) 0.229 13.656 ( -0.082 -0.047 0.000) 0.095 13.944 ( 0.145 0.084 0.000) 0.168 14.015 ( 2.855 1.648 0.000) 3.296 14.127 ( -3.130 -1.807 0.000) 3.615 14.167 ( -0.506 -0.292 0.000) 0.585 14.228 ( 0.807 0.466 0.000) 0.931 14.273 ( -0.576 -0.332 0.000) 0.665 14.498 ( 0.396 0.229 0.000) 0.458 14.513 ( -0.501 -0.289 0.000) 0.579 14.545 ( 0.032 0.018 0.000) 0.036 15.025 ( 0.791 0.457 0.000) 0.913 15.059 ( -0.391 -0.226 0.000) 0.451 15.153 ( -0.282 -0.163 0.000) 0.326 15.472 ( 0.402 0.232 0.000) 0.464 15.498 ( 1.877 1.084 0.000) 2.167 15.543 ( -1.888 -1.090 0.000) 2.180 16.471 ( -0.283 -0.163 0.000) 0.327 16.563 ( 0.129 0.074 0.000) 0.149 16.600 ( 0.001 0.000 0.000) 0.001 17.007 ( 0.192 0.111 0.000) 0.222 17.021 ( -0.167 -0.096 0.000) 0.192 17.139 ( -0.019 -0.011 0.000) 0.022 19.134 ( -0.184 -0.106 0.000) 0.213 19.163 ( 0.523 0.302 0.000) 0.604 19.176 ( -0.337 -0.195 0.000) 0.389 21.153 ( 0.047 0.027 0.000) 0.054 21.161 ( -0.198 -0.114 0.000) 0.228 21.244 ( -0.127 -0.073 0.000) 0.146 21.537 ( -0.155 -0.089 0.000) 0.179 21.648 ( 0.753 0.435 0.000) 0.870 21.688 ( -0.845 -0.488 0.000) 0.976 22.180 ( 0.791 0.457 0.000) 0.913 22.201 ( -0.792 -0.457 0.000) 0.915 22.267 ( 0.198 0.114 0.000) 0.228 24.754 ( -0.101 -0.058 0.000) 0.116 24.767 ( 0.150 0.087 0.000) 0.173 24.774 ( -0.039 -0.023 0.000) 0.045 27.563 ( 0.255 0.147 0.000) 0.294 27.633 ( 2.810 1.623 0.000) 3.245 27.753 ( -3.519 -2.032 0.000) 4.063 28.056 ( 0.240 0.138 0.000) 0.277 28.097 ( 2.009 1.160 0.000) 2.319 28.220 ( -2.630 -1.519 0.000) 3.037 28.911 ( -0.171 -0.099 0.000) 0.198 28.920 ( -0.019 -0.011 0.000) 0.022 29.090 ( 0.060 0.035 0.000) 0.069 31.233 ( -1.109 -0.640 0.000) 1.280 31.329 ( -0.061 -0.035 0.000) 0.071 31.865 ( -0.043 -0.025 0.000) 0.050 31.874 ( 0.141 0.081 0.000) 0.163 31.892 ( 0.152 0.088 0.000) 0.176 32.037 ( 1.219 0.704 0.000) 1.408 32.155 ( 0.982 0.567 0.000) 1.134 32.176 ( -0.949 -0.548 0.000) 1.096 32.197 ( -0.101 -0.058 0.000) 0.117 33.031 ( 0.195 0.113 0.000) 0.226 33.049 ( 1.118 0.646 0.000) 1.291 33.081 ( -0.869 -0.502 0.000) 1.004 36.150 ( -0.008 -0.005 0.000) 0.010 36.154 ( -0.067 -0.039 0.000) 0.077 36.236 ( 2.339 1.351 0.000) 2.701 36.274 ( 0.958 0.553 0.000) 1.106 36.360 ( -2.091 -1.207 0.000) 2.414 36.372 ( 0.455 0.263 0.000) 0.525 36.649 ( -0.431 -0.249 0.000) 0.498 36.741 ( -1.035 -0.597 0.000) 1.195 36.913 ( -0.348 -0.201 0.000) 0.402 37.050 ( -0.101 -0.059 0.000) 0.117 37.737 ( 0.482 0.278 0.000) 0.557 37.905 ( -0.008 -0.005 0.000) 0.009 ======================= Grid point 6 (4/19) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 6.635 11.493 3.472) 13.717 0.626 ( 7.204 12.477 -1.084) 14.448 0.876 ( -0.976 -1.690 1.395) 2.398 0.964 ( -3.194 -5.532 2.892) 7.012 1.005 ( -3.236 -5.606 -2.560) 6.961 1.078 ( -0.296 -0.513 0.444) 0.740 1.109 ( -0.094 -0.163 1.469) 1.481 1.186 ( 2.570 4.451 -0.664) 5.182 1.255 ( -4.374 -7.575 2.184) 9.016 1.260 ( 1.165 2.018 -1.608) 2.831 1.352 ( 0.113 0.196 -0.834) 0.864 1.435 ( 0.586 1.015 -1.613) 1.994 1.454 ( 0.756 1.310 0.335) 1.549 1.491 ( -2.026 -3.510 -0.780) 4.127 1.529 ( -0.536 -0.929 -1.511) 1.853 1.572 ( -0.708 -1.227 0.234) 1.436 1.587 ( 0.861 1.490 -0.750) 1.877 1.645 ( -0.566 -0.980 0.708) 1.335 1.692 ( 0.662 1.146 3.340) 3.593 1.702 ( -1.469 -2.544 1.785) 3.437 1.713 ( 0.634 1.098 -0.420) 1.336 1.775 ( -0.288 -0.499 -2.557) 2.621 1.779 ( 0.316 0.547 1.835) 1.941 1.835 ( 0.178 0.308 2.083) 2.113 1.850 ( 1.550 2.684 -1.810) 3.589 1.880 ( 0.642 1.111 0.608) 1.420 1.951 ( -0.440 -0.762 -0.412) 0.972 2.008 ( -0.511 -0.885 1.331) 1.679 2.043 ( -0.226 -0.391 -0.139) 0.473 2.207 ( 2.122 3.676 -0.541) 4.279 2.315 ( -0.193 -0.335 -3.058) 3.082 2.352 ( 0.897 1.554 1.278) 2.203 2.384 ( -0.756 -1.310 -3.127) 3.473 2.455 ( 1.697 2.939 0.663) 3.458 2.482 ( -2.029 -3.514 3.714) 5.501 2.526 ( -2.064 -3.576 -1.332) 4.338 2.555 ( -2.848 -4.933 -2.030) 6.046 2.622 ( -2.238 -3.876 -1.417) 4.695 2.636 ( 0.802 1.389 2.848) 3.268 2.846 ( 0.111 0.193 0.539) 0.583 2.862 ( 0.199 0.344 0.039) 0.399 2.948 ( 1.258 2.179 -0.589) 2.584 2.954 ( -0.302 -0.523 1.105) 1.260 3.006 ( 0.965 1.672 -0.085) 1.932 3.024 ( -0.068 -0.118 -3.915) 3.917 3.075 ( 0.014 0.024 1.073) 1.073 3.146 ( -0.050 -0.087 0.784) 0.791 3.154 ( -0.876 -1.517 2.463) 3.022 3.215 ( 0.915 1.585 -1.855) 2.606 3.346 ( 0.882 1.527 1.082) 2.069 3.372 ( 0.033 0.057 -0.013) 0.067 3.506 ( 3.292 5.703 -1.364) 6.725 3.723 ( 1.204 2.085 0.860) 2.556 3.764 ( -0.465 -0.806 0.499) 1.056 3.931 ( -0.206 -0.357 -0.309) 0.516 3.964 ( -1.547 -2.679 -1.387) 3.391 4.039 ( -0.124 -0.215 -0.194) 0.315 4.054 ( -0.377 -0.652 -1.029) 1.275 4.121 ( -0.013 -0.022 1.155) 1.155 4.314 ( 0.408 0.706 1.203) 1.453 4.402 ( 0.557 0.965 0.402) 1.185 4.496 ( -1.102 -1.909 0.404) 2.241 4.533 ( -0.147 -0.255 -1.143) 1.180 4.627 ( -0.179 -0.310 0.271) 0.449 4.943 ( 0.439 0.760 -0.356) 0.947 5.104 ( -1.947 -3.372 -0.238) 3.901 5.920 ( -0.206 -0.356 0.369) 0.553 5.986 ( 1.282 2.221 -0.043) 2.565 6.080 ( -0.628 -1.087 0.209) 1.272 7.517 ( 0.081 0.141 -1.493) 1.501 7.520 ( 0.125 0.217 1.374) 1.397 7.532 ( -0.214 -0.370 0.006) 0.428 7.889 ( 0.261 0.452 -0.076) 0.528 7.911 ( -0.037 -0.065 -0.064) 0.098 7.920 ( 0.020 0.035 0.363) 0.365 8.101 ( 0.077 0.134 0.583) 0.603 8.160 ( -0.534 -0.925 1.735) 2.038 8.227 ( 0.715 1.238 -2.576) 2.946 8.478 ( -0.094 -0.162 -0.522) 0.554 8.506 ( 0.529 0.916 -0.134) 1.066 8.552 ( -0.494 -0.856 -0.673) 1.195 8.580 ( 0.399 0.692 0.799) 1.130 8.694 ( 0.092 0.159 0.291) 0.344 8.708 ( -0.185 -0.320 0.235) 0.438 9.215 ( -0.612 -1.059 0.453) 1.304 9.276 ( 0.628 1.087 -0.225) 1.275 9.332 ( -0.285 -0.494 -0.026) 0.571 10.582 ( -0.005 -0.009 -0.003) 0.010 10.583 ( -0.005 -0.010 -0.717) 0.717 10.610 ( -0.094 -0.163 0.554) 0.585 10.898 ( -0.297 -0.515 1.431) 1.549 10.906 ( -0.223 -0.387 1.303) 1.377 10.943 ( 0.326 0.564 -2.923) 2.994 11.178 ( -0.176 -0.306 -0.731) 0.812 11.199 ( 0.296 0.512 0.263) 0.647 11.199 ( 0.164 0.284 0.634) 0.714 12.278 ( -0.313 -0.542 0.203) 0.658 12.328 ( 0.135 0.234 -0.294) 0.399 12.331 ( 0.200 0.347 0.027) 0.401 12.784 ( 0.125 0.216 -0.075) 0.261 12.800 ( -0.188 -0.325 0.050) 0.378 12.882 ( 0.061 0.105 -0.191) 0.227 13.634 ( -0.106 -0.183 2.751) 2.759 13.648 ( 0.080 0.139 -1.531) 1.539 13.657 ( -0.039 -0.068 -1.319) 1.322 13.949 ( 0.414 0.717 3.939) 4.025 13.990 ( 1.403 2.430 -3.365) 4.381 14.144 ( -1.730 -2.996 -1.259) 3.681 14.170 ( -0.770 -1.334 -2.428) 2.876 14.225 ( 0.716 1.240 1.906) 2.384 14.277 ( -0.390 -0.675 1.248) 1.472 14.496 ( 0.254 0.440 -0.871) 1.008 14.523 ( -0.040 -0.069 -1.339) 1.342 14.538 ( -0.259 -0.448 1.228) 1.332 15.021 ( 0.641 1.111 0.038) 1.283 15.062 ( -0.215 -0.373 -1.366) 1.432 15.153 ( -0.316 -0.548 3.228) 3.290 15.474 ( 0.615 1.066 0.743) 1.438 15.481 ( 0.728 1.261 -2.180) 2.622 15.554 ( -0.992 -1.718 -0.124) 1.988 16.471 ( -0.302 -0.522 0.412) 0.731 16.566 ( 0.298 0.517 -0.122) 0.609 16.597 ( -0.136 -0.235 0.065) 0.279 17.006 ( 0.171 0.297 -0.044) 0.345 17.022 ( -0.138 -0.239 -0.111) 0.298 17.139 ( -0.040 -0.070 0.594) 0.599 19.142 ( 0.025 0.043 -1.673) 1.674 19.153 ( 0.208 0.361 1.128) 1.202 19.178 ( -0.229 -0.396 0.276) 0.534 21.153 ( 0.006 0.010 -0.017) 0.021 21.163 ( -0.133 -0.230 0.183) 0.323 21.244 ( -0.129 -0.224 -0.271) 0.375 21.537 ( -0.181 -0.314 -0.012) 0.363 21.644 ( 0.535 0.926 0.102) 1.075 21.694 ( -0.589 -1.019 0.080) 1.180 22.175 ( 0.450 0.780 -0.563) 1.062 22.207 ( -0.458 -0.793 -0.310) 0.967 22.265 ( 0.194 0.336 0.747) 0.841 24.755 ( -0.085 -0.148 -1.999) 2.007 24.765 ( 0.118 0.204 1.119) 1.144 24.774 ( -0.025 -0.042 1.084) 1.086 27.566 ( 0.434 0.752 1.827) 2.023 27.611 ( 1.452 2.514 -1.763) 3.397 27.775 ( -2.284 -3.956 -0.546) 4.601 28.063 ( 0.532 0.921 1.670) 1.980 28.075 ( 0.938 1.625 -0.664) 1.991 28.237 ( -1.803 -3.122 -0.591) 3.653 28.914 ( -0.097 -0.168 -0.136) 0.237 28.918 ( -0.076 -0.131 -0.262) 0.303 29.090 ( 0.050 0.087 0.230) 0.251 31.255 ( -0.444 -0.769 -0.017) 0.888 31.311 ( -0.742 -1.285 -0.181) 1.495 31.869 ( 0.209 0.361 0.786) 0.890 31.870 ( -0.030 -0.051 -0.251) 0.258 31.890 ( 0.089 0.155 -0.948) 0.964 32.029 ( 1.041 1.803 0.004) 2.082 32.149 ( 0.650 1.126 0.697) 1.475 32.186 ( -0.460 -0.797 -0.479) 1.038 32.194 ( -0.102 -0.177 0.564) 0.600 33.032 ( 0.275 0.477 -0.609) 0.821 33.039 ( 0.583 1.009 0.406) 1.234 33.087 ( -0.467 -0.809 0.187) 0.953 36.150 ( -0.212 -0.368 0.034) 0.426 36.150 ( -0.018 -0.031 -0.045) 0.057 36.222 ( 1.708 2.959 -0.117) 3.419 36.277 ( 1.321 2.289 -0.023) 2.643 36.364 ( 0.009 0.016 0.039) 0.043 36.372 ( -1.486 -2.574 0.021) 2.973 36.659 ( 0.068 0.118 0.063) 0.150 36.749 ( -0.910 -1.576 0.046) 1.821 36.902 ( -0.900 -1.559 0.079) 1.801 37.050 ( -0.086 -0.149 0.093) 0.196 37.752 ( 1.332 2.307 -0.092) 2.665 37.892 ( -0.698 -1.209 -0.035) 1.396 ======================= Grid point 7 (5/19) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -3.595 6.227 1.400) 7.326 0.763 ( 3.514 -6.086 2.208) 7.366 0.838 ( -0.324 0.562 1.765) 1.881 0.860 ( -0.399 0.692 -1.185) 1.429 0.951 ( 1.987 -3.442 0.212) 3.981 1.070 ( 1.877 -3.251 2.525) 4.524 1.080 ( -0.177 0.307 1.035) 1.094 1.128 ( 3.518 -6.093 1.970) 7.306 1.274 ( -3.127 5.415 -0.877) 6.314 1.289 ( -1.737 3.008 -0.844) 3.575 1.382 ( -1.389 2.406 -1.179) 3.019 1.395 ( 2.234 -3.869 -0.171) 4.470 1.478 ( -0.413 0.716 -0.566) 1.001 1.497 ( 0.553 -0.958 -2.655) 2.876 1.498 ( -1.543 2.672 -3.505) 4.669 1.583 ( -0.376 0.652 3.284) 3.369 1.612 ( -0.161 0.279 1.897) 1.924 1.620 ( -0.538 0.932 1.349) 1.726 1.679 ( 1.491 -2.582 2.338) 3.789 1.725 ( 0.113 -0.196 -0.415) 0.472 1.726 ( -0.129 0.223 -1.788) 1.807 1.757 ( 0.587 -1.017 -0.918) 1.490 1.800 ( -0.126 0.218 1.559) 1.579 1.819 ( 0.459 -0.794 0.720) 1.166 1.887 ( -0.226 0.391 0.604) 0.754 1.891 ( 0.314 -0.544 -0.206) 0.662 1.939 ( 0.472 -0.818 -0.086) 0.948 1.999 ( -0.682 1.181 1.287) 1.875 2.099 ( -4.045 7.007 1.314) 8.197 2.232 ( -1.373 2.378 -0.650) 2.821 2.273 ( -0.891 1.543 -2.714) 3.246 2.313 ( 0.443 -0.768 -1.918) 2.113 2.423 ( 3.349 -5.800 1.000) 6.772 2.438 ( -0.421 0.729 0.637) 1.056 2.470 ( 1.214 -2.103 -0.114) 2.431 2.485 ( 0.422 -0.730 -4.516) 4.594 2.510 ( -0.783 1.356 -0.139) 1.572 2.567 ( 1.513 -2.620 0.215) 3.033 2.656 ( 0.140 -0.242 3.264) 3.276 2.834 ( -1.517 2.628 0.591) 3.091 2.906 ( 1.657 -2.871 1.075) 3.485 2.915 ( 1.804 -3.125 -0.264) 3.618 2.979 ( -0.501 0.868 -0.456) 1.101 3.011 ( -0.432 0.748 -1.187) 1.468 3.038 ( 0.636 -1.102 -3.730) 3.941 3.083 ( -0.619 1.072 0.075) 1.240 3.119 ( 0.065 -0.112 4.232) 4.234 3.143 ( 1.048 -1.814 1.285) 2.458 3.242 ( -0.966 1.674 -2.436) 3.109 3.355 ( -1.585 2.744 0.450) 3.201 3.390 ( 0.651 -1.127 0.396) 1.360 3.589 ( -3.953 6.847 -1.467) 8.042 3.707 ( -0.218 0.378 0.288) 0.523 3.775 ( 2.773 -4.803 0.537) 5.572 3.924 ( -0.228 0.394 -0.936) 1.041 3.934 ( 0.449 -0.778 0.171) 0.914 4.040 ( -0.004 0.008 -1.087) 1.087 4.044 ( 0.108 -0.186 -1.306) 1.324 4.120 ( 0.056 -0.096 1.645) 1.649 4.327 ( -0.292 0.506 2.860) 2.919 4.420 ( -0.799 1.384 0.393) 1.646 4.463 ( 0.574 -0.994 0.233) 1.171 4.531 ( 0.272 -0.471 -1.861) 1.939 4.622 ( 0.197 -0.341 0.265) 0.474 4.954 ( -2.027 3.511 -0.423) 4.076 5.062 ( 2.371 -4.106 -0.367) 4.756 5.916 ( 0.053 -0.092 0.387) 0.401 6.019 ( -0.848 1.468 0.058) 1.696 6.060 ( 0.624 -1.080 0.158) 1.257 7.519 ( -0.097 0.169 -1.150) 1.167 7.524 ( 0.085 -0.147 -1.019) 1.034 7.527 ( 0.003 -0.005 1.946) 1.946 7.896 ( -0.061 0.106 -0.292) 0.317 7.910 ( -0.188 0.325 0.252) 0.452 7.920 ( 0.213 -0.368 0.274) 0.506 8.106 ( -0.702 1.216 1.061) 1.760 8.146 ( 0.903 -1.565 1.747) 2.514 8.241 ( -0.265 0.459 -3.184) 3.228 8.476 ( 0.050 -0.086 -0.703) 0.710 8.518 ( -0.372 0.645 -0.387) 0.839 8.540 ( 0.563 -0.975 -0.774) 1.367 8.589 ( -0.251 0.435 0.981) 1.102 8.697 ( -0.088 0.152 0.516) 0.545 8.702 ( 0.055 -0.096 0.468) 0.481 9.203 ( 0.214 -0.371 0.553) 0.700 9.292 ( -0.637 1.104 -0.183) 1.288 9.322 ( 0.478 -0.828 -0.078) 0.959 10.582 ( 0.003 -0.005 -0.513) 0.513 10.583 ( 0.032 -0.055 -0.678) 0.681 10.609 ( 0.017 -0.029 0.954) 0.955 10.890 ( -0.175 0.303 1.207) 1.257 10.904 ( 0.529 -0.916 1.773) 2.065 10.949 ( -0.316 0.548 -3.132) 3.196 11.174 ( 0.196 -0.340 -0.895) 0.977 11.201 ( -0.298 0.517 0.653) 0.885 11.207 ( 0.029 -0.050 0.391) 0.395 12.272 ( 0.128 -0.221 0.216) 0.334 12.331 ( -0.176 0.305 -0.213) 0.412 12.335 ( 0.022 -0.039 -0.075) 0.087 12.788 ( -0.106 0.184 -0.071) 0.224 12.794 ( 0.135 -0.234 -0.006) 0.271 12.884 ( -0.035 0.060 -0.208) 0.219 13.632 ( -0.068 0.117 2.529) 2.533 13.652 ( 0.048 -0.084 -1.443) 1.446 13.654 ( 0.067 -0.116 -1.255) 1.262 13.957 ( -0.524 0.908 4.425) 4.547 14.039 ( -0.335 0.580 -2.749) 2.830 14.085 ( 0.972 -1.683 -2.580) 3.230 14.159 ( 0.208 -0.360 -2.894) 2.923 14.244 ( -0.507 0.877 2.181) 2.405 14.265 ( 0.269 -0.466 1.732) 1.814 14.506 ( -0.218 0.377 -2.202) 2.245 14.515 ( -0.322 0.558 0.436) 0.778 14.535 ( 0.517 -0.896 0.407) 1.112 15.038 ( -0.390 0.676 -0.380) 0.869 15.054 ( 0.171 -0.296 -0.947) 1.007 15.146 ( 0.188 -0.325 3.662) 3.681 15.486 ( -0.635 1.101 -0.263) 1.298 15.513 ( 0.380 -0.658 0.030) 0.760 15.518 ( 0.159 -0.276 -1.596) 1.627 16.465 ( 0.137 -0.238 0.452) 0.529 16.574 ( -0.442 0.766 -0.031) 0.885 16.593 ( 0.349 -0.604 0.059) 0.700 17.011 ( -0.143 0.247 -0.075) 0.295 17.018 ( 0.121 -0.210 -0.101) 0.263 17.138 ( 0.042 -0.073 0.757) 0.762 19.142 ( -0.436 0.754 -1.398) 1.647 19.165 ( 0.097 -0.167 0.865) 0.886 19.166 ( 0.332 -0.574 0.194) 0.691 21.154 ( -0.072 0.125 0.083) 0.166 21.159 ( 0.070 -0.121 0.128) 0.190 21.241 ( 0.095 -0.165 -0.454) 0.492 21.533 ( 0.103 -0.178 0.047) 0.211 21.659 ( -0.325 0.562 0.142) 0.664 21.677 ( 0.285 -0.494 0.124) 0.584 22.188 ( -0.076 0.132 -0.614) 0.632 22.194 ( 0.076 -0.131 -0.507) 0.529 22.269 ( -0.056 0.096 0.945) 0.952 24.754 ( 0.002 -0.003 -2.064) 2.064 24.769 ( -0.064 0.111 1.270) 1.277 24.773 ( 0.062 -0.107 1.051) 1.059 27.575 ( -0.417 0.723 2.065) 2.228 27.660 ( -0.479 0.829 -1.510) 1.788 27.710 ( 0.984 -1.705 -1.231) 2.322 28.073 ( -0.795 1.377 1.306) 2.058 28.103 ( 0.433 -0.751 1.152) 1.442 28.192 ( 0.446 -0.772 -1.865) 2.067 28.912 ( -0.076 0.131 -0.230) 0.276 28.917 ( 0.134 -0.233 -0.274) 0.384 29.091 ( -0.013 0.023 0.296) 0.297 31.244 ( -0.923 1.599 -0.052) 1.847 31.298 ( 1.406 -2.435 -0.125) 2.815 31.868 ( -0.167 0.290 0.110) 0.352 31.874 ( 0.074 -0.128 0.300) 0.335 31.893 ( 0.004 -0.008 -1.274) 1.274 32.051 ( -0.305 0.528 0.718) 0.942 32.169 ( -0.145 0.252 -0.370) 0.471 32.170 ( -0.231 0.400 -0.119) 0.477 32.192 ( 0.223 -0.386 1.020) 1.113 33.037 ( -0.249 0.431 -0.644) 0.814 33.058 ( -0.076 0.131 0.273) 0.312 33.070 ( 0.229 -0.397 0.355) 0.579 36.146 ( 0.249 -0.431 0.057) 0.500 36.150 ( 0.013 -0.022 -0.103) 0.106 36.270 ( -1.021 1.769 -0.181) 2.050 36.308 ( -1.277 2.212 -0.387) 2.584 36.328 ( 0.933 -1.616 0.385) 1.905 36.361 ( 0.786 -1.361 0.121) 1.576 36.667 ( -1.068 1.850 0.088) 2.137 36.722 ( 0.838 -1.452 0.045) 1.677 36.885 ( 0.935 -1.619 0.070) 1.870 37.049 ( 0.016 -0.028 0.148) 0.152 37.783 ( -2.056 3.562 -0.094) 4.114 37.874 ( 1.620 -2.805 -0.065) 3.240 ======================= Grid point 31 (6/19) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 0.000 0.000 19.355) 19.355 0.437 ( -0.000 -0.000 19.355) 19.355 0.872 ( 0.000 0.000 29.445) 29.445 1.128 ( 0.000 0.000 3.005) 3.005 1.130 ( -0.000 -0.000 -0.881) 0.881 1.130 ( 0.000 -0.000 -0.881) 0.881 1.232 ( 0.000 0.000 3.532) 3.532 1.287 ( -0.000 0.000 4.072) 4.072 1.287 ( 0.000 0.000 4.072) 4.072 1.464 ( 0.000 0.000 0.903) 0.903 1.464 ( 0.000 0.000 0.903) 0.903 1.507 ( 0.000 -0.000 -2.531) 2.531 1.507 ( 0.000 0.000 -2.531) 2.531 1.529 ( 0.000 -0.000 -3.611) 3.611 1.546 ( 0.000 0.000 -1.005) 1.005 1.596 ( 0.000 0.000 0.872) 0.872 1.596 ( 0.000 0.000 0.872) 0.872 1.652 ( 0.000 0.000 -2.540) 2.540 1.679 ( -0.000 0.000 0.288) 0.288 1.679 ( 0.000 0.000 0.288) 0.288 1.726 ( 0.000 -0.000 -0.988) 0.988 1.726 ( 0.000 0.000 -0.988) 0.988 1.766 ( 0.000 0.000 -0.107) 0.107 1.840 ( 0.000 -0.000 0.308) 0.308 1.973 ( 0.000 0.000 -2.761) 2.761 2.041 ( 0.000 0.000 4.448) 4.448 2.041 ( 0.000 0.000 4.448) 4.448 2.139 ( 0.000 0.000 7.135) 7.135 2.139 ( 0.000 0.000 7.135) 7.135 2.266 ( 0.000 0.000 0.690) 0.690 2.266 ( 0.000 0.000 0.690) 0.690 2.319 ( 0.000 0.000 9.487) 9.487 2.389 ( 0.000 -0.000 6.895) 6.895 2.389 ( 0.000 0.000 6.895) 6.895 2.452 ( 0.000 0.000 -11.658) 11.658 2.524 ( 0.000 0.000 9.437) 9.437 2.652 ( 0.000 -0.000 -1.496) 1.496 2.652 ( 0.000 0.000 -1.496) 1.496 2.704 ( 0.000 -0.000 -3.178) 3.178 2.858 ( 0.000 0.000 2.086) 2.086 2.858 ( -0.000 -0.000 2.086) 2.086 2.958 ( 0.000 0.000 4.804) 4.804 2.958 ( 0.000 0.000 4.804) 4.804 3.017 ( 0.000 0.000 -2.015) 2.015 3.039 ( 0.000 0.000 6.709) 6.709 3.064 ( 0.000 -0.000 -1.733) 1.733 3.064 ( 0.000 -0.000 -1.733) 1.733 3.238 ( 0.000 0.000 3.932) 3.932 3.238 ( 0.000 0.000 3.932) 3.932 3.375 ( 0.000 0.000 0.517) 0.517 3.462 ( 0.000 0.000 3.296) 3.296 3.566 ( 0.000 0.000 4.976) 4.976 3.631 ( 0.000 0.000 0.227) 0.227 3.631 ( 0.000 0.000 0.227) 0.227 3.919 ( 0.000 -0.000 -1.359) 1.359 3.919 ( 0.000 -0.000 -1.359) 1.359 4.027 ( 0.000 0.000 -4.240) 4.240 4.090 ( 0.000 0.000 0.016) 0.016 4.090 ( 0.000 0.000 0.016) 0.016 4.111 ( 0.000 0.000 1.332) 1.332 4.499 ( 0.000 0.000 9.225) 9.225 4.543 ( 0.000 0.000 0.532) 0.532 4.543 ( 0.000 -0.000 0.532) 0.532 4.622 ( 0.000 0.000 -0.920) 0.920 4.622 ( 0.000 0.000 -0.920) 0.920 5.158 ( 0.000 0.000 -3.004) 3.004 6.011 ( -0.000 0.000 8.231) 8.231 6.011 ( 0.000 0.000 8.231) 8.231 6.246 ( 0.000 0.000 4.518) 4.518 7.442 ( 0.000 0.000 -9.770) 9.770 7.442 ( -0.000 0.000 -9.770) 9.770 7.470 ( 0.000 0.000 -10.568) 10.568 7.909 ( 0.000 -0.000 -1.651) 1.651 7.909 ( 0.000 0.000 -1.651) 1.651 7.923 ( 0.000 0.000 3.415) 3.415 7.981 ( 0.000 0.000 -8.445) 8.445 8.040 ( 0.000 0.000 -7.871) 7.871 8.040 ( -0.000 -0.000 -7.871) 7.871 8.409 ( 0.000 0.000 -4.263) 4.263 8.409 ( 0.000 0.000 -4.263) 4.263 8.542 ( 0.000 -0.000 -2.406) 2.406 8.542 ( 0.000 0.000 -2.406) 2.406 8.617 ( 0.000 0.000 -7.084) 7.084 8.643 ( 0.000 0.000 -3.910) 3.910 9.378 ( 0.000 0.000 10.424) 10.424 9.378 ( 0.000 0.000 10.424) 10.424 9.490 ( 0.000 0.000 11.695) 11.695 10.389 ( 0.000 -0.000 -15.263) 15.263 10.389 ( 0.000 0.000 -15.263) 15.263 10.436 ( 0.000 0.000 -13.845) 13.845 10.925 ( 0.000 -0.000 0.939) 0.939 10.925 ( 0.000 0.000 0.939) 0.939 10.991 ( 0.000 -0.000 -0.056) 0.056 11.111 ( 0.000 0.000 -5.174) 5.174 11.111 ( 0.000 0.000 -5.174) 5.174 11.115 ( 0.000 0.000 -4.114) 4.114 12.479 ( 0.000 -0.000 12.126) 12.126 12.479 ( 0.000 0.000 12.126) 12.126 12.479 ( 0.000 0.000 11.844) 11.844 12.790 ( 0.000 0.000 0.130) 0.130 12.812 ( 0.000 0.000 0.299) 0.299 12.812 ( 0.000 0.000 0.299) 0.299 13.717 ( 0.000 0.000 4.478) 4.478 13.717 ( 0.000 0.000 4.478) 4.478 13.810 ( 0.000 0.000 -5.773) 5.773 13.810 ( 0.000 -0.000 -5.773) 5.773 14.082 ( 0.000 0.000 -6.407) 6.407 14.363 ( 0.000 0.000 9.957) 9.957 14.363 ( 0.000 0.000 9.957) 9.957 14.457 ( 0.000 0.000 15.277) 15.277 14.612 ( 0.000 0.000 -15.741) 15.741 14.762 ( 0.000 0.000 20.756) 20.756 14.762 ( 0.000 -0.000 20.756) 20.756 14.847 ( 0.000 0.000 23.212) 23.212 14.950 ( 0.000 0.000 -7.678) 7.678 14.950 ( 0.000 0.000 -7.678) 7.678 15.228 ( 0.000 0.000 5.656) 5.656 15.563 ( -0.000 -0.000 7.164) 7.164 15.563 ( 0.000 0.000 7.164) 7.164 16.146 ( 0.000 0.000 -9.447) 9.447 16.458 ( 0.000 0.000 -2.506) 2.506 16.458 ( 0.000 0.000 -2.506) 2.506 16.566 ( 0.000 0.000 -2.691) 2.691 16.856 ( 0.000 0.000 -12.415) 12.415 16.863 ( 0.000 -0.000 -13.807) 13.807 16.863 ( 0.000 -0.000 -13.807) 13.807 19.291 ( -0.000 0.000 13.364) 13.364 19.291 ( 0.000 -0.000 13.364) 13.364 19.502 ( 0.000 0.000 15.037) 15.037 20.832 ( 0.000 0.000 -22.440) 22.440 20.832 ( 0.000 0.000 -22.440) 22.440 20.952 ( 0.000 -0.000 -20.718) 20.718 21.762 ( 0.000 -0.000 12.558) 12.558 21.762 ( 0.000 -0.000 12.558) 12.558 21.911 ( 0.000 0.000 11.432) 11.432 22.161 ( 0.000 0.000 0.226) 0.226 22.161 ( 0.000 0.000 0.226) 0.226 22.249 ( 0.000 0.000 0.229) 0.229 25.022 ( 0.000 0.000 22.725) 22.725 25.022 ( 0.000 0.000 22.725) 22.725 27.155 ( 0.000 0.000 -27.466) 27.466 27.155 ( 0.000 0.000 -27.466) 27.466 27.299 ( 0.000 0.000 3.121) 3.121 27.756 ( 0.000 0.000 -8.551) 8.551 28.295 ( 0.000 0.000 15.670) 15.670 28.295 ( 0.000 0.000 15.670) 15.670 28.445 ( 0.000 -0.000 9.211) 9.211 28.897 ( 0.000 -0.000 -2.376) 2.376 28.897 ( 0.000 0.000 -2.376) 2.376 28.910 ( 0.000 0.000 -2.542) 2.542 31.289 ( 0.000 0.000 -0.064) 0.064 31.335 ( 0.000 0.000 0.080) 0.080 31.335 ( 0.000 0.000 0.080) 0.080 31.676 ( 0.000 0.000 -12.481) 12.481 31.680 ( 0.000 0.000 -10.934) 10.934 31.680 ( -0.000 -0.000 -10.934) 10.934 32.332 ( 0.000 0.000 12.940) 12.940 32.332 ( 0.000 0.000 12.940) 12.940 32.431 ( 0.000 0.000 14.573) 14.573 32.963 ( 0.000 0.000 -4.484) 4.484 32.963 ( 0.000 0.000 -4.484) 4.484 33.162 ( 0.000 0.000 -5.191) 5.191 36.151 ( 0.000 0.000 0.088) 0.088 36.151 ( 0.000 0.000 0.088) 0.088 36.159 ( 0.000 0.000 0.109) 0.109 36.159 ( 0.000 0.000 0.109) 0.109 36.371 ( 0.000 0.000 1.451) 1.451 36.499 ( 0.000 0.000 -0.899) 0.899 36.693 ( 0.000 0.000 1.738) 1.738 36.693 ( 0.000 -0.000 1.738) 1.738 36.909 ( 0.000 -0.000 -2.789) 2.789 36.909 ( 0.000 0.000 -2.789) 2.789 37.118 ( 0.000 0.000 5.761) 5.761 37.810 ( 0.000 0.000 -8.464) 8.464 ======================= Grid point 32 (7/19) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 1.531 5.471 13.152) 14.327 0.605 ( 12.261 2.102 9.718) 15.786 0.953 ( 4.858 4.381 17.944) 19.100 1.101 ( -3.581 -0.826 1.777) 4.082 1.120 ( -1.203 -0.082 0.925) 1.520 1.141 ( -0.413 1.432 0.354) 1.532 1.230 ( -1.023 -1.928 4.145) 4.685 1.257 ( -1.350 0.106 1.637) 2.124 1.281 ( -1.972 -3.226 3.952) 5.470 1.313 ( -6.937 -3.567 2.400) 8.161 1.394 ( -2.460 -2.180 -3.349) 4.693 1.455 ( -2.787 -0.614 2.411) 3.736 1.476 ( -0.537 -0.386 1.866) 1.980 1.507 ( -0.391 -1.418 -2.130) 2.588 1.539 ( -0.240 -2.265 -0.934) 2.461 1.575 ( -3.722 -1.829 0.176) 4.151 1.608 ( -1.117 -0.109 0.618) 1.281 1.625 ( -0.547 -0.106 -0.433) 0.705 1.672 ( -1.027 1.105 -0.355) 1.550 1.709 ( 0.057 1.328 -2.353) 2.702 1.728 ( 0.053 -1.019 -1.828) 2.094 1.741 ( 0.694 -0.473 -0.190) 0.861 1.765 ( 1.149 0.623 -0.763) 1.514 1.852 ( 0.392 0.941 -1.187) 1.565 1.975 ( -0.526 0.474 0.415) 0.821 2.029 ( -1.803 2.942 4.510) 5.679 2.072 ( 2.487 -0.707 5.515) 6.091 2.129 ( 0.740 -1.364 5.461) 5.677 2.160 ( 0.976 0.074 10.180) 10.227 2.225 ( -2.021 0.584 3.642) 4.206 2.305 ( -2.980 -0.601 0.242) 3.049 2.325 ( 1.033 0.010 6.941) 7.017 2.369 ( 0.287 -0.510 -1.542) 1.649 2.430 ( 1.128 -0.920 2.618) 2.995 2.454 ( 2.212 1.150 0.507) 2.544 2.504 ( 1.237 -0.417 6.781) 6.906 2.621 ( -1.394 -4.755 -3.916) 6.316 2.679 ( -1.494 1.505 0.302) 2.142 2.694 ( 0.438 2.379 2.572) 3.531 2.862 ( -0.409 2.181 0.929) 2.406 2.906 ( 2.710 1.498 2.494) 3.976 2.941 ( -0.825 -0.078 1.447) 1.667 2.968 ( 1.411 -0.250 2.282) 2.695 2.989 ( -1.090 -0.892 6.487) 6.638 3.036 ( 2.156 -2.315 0.594) 3.219 3.079 ( 0.674 0.783 -0.618) 1.204 3.126 ( 2.886 1.283 -0.830) 3.266 3.219 ( -2.168 1.857 4.605) 5.418 3.259 ( 1.133 0.550 4.578) 4.748 3.388 ( -2.503 0.268 1.009) 2.712 3.403 ( -3.796 -1.731 5.441) 6.857 3.438 ( 1.778 -2.255 2.835) 4.035 3.665 ( 1.040 2.662 -0.897) 2.995 3.714 ( 2.344 0.627 -2.509) 3.490 3.917 ( 0.285 -1.404 -1.157) 1.842 3.971 ( 0.147 -1.530 -1.427) 2.098 4.060 ( -1.149 0.087 0.383) 1.214 4.075 ( 0.618 0.412 -1.060) 1.294 4.122 ( 2.409 1.786 -6.186) 6.874 4.139 ( 1.543 1.717 -1.126) 2.568 4.456 ( -1.210 -0.187 6.386) 6.503 4.534 ( -1.023 0.025 0.905) 1.366 4.550 ( 0.668 -0.381 0.881) 1.170 4.623 ( -0.145 0.561 -0.714) 0.920 4.758 ( 7.742 3.733 -3.624) 9.328 5.129 ( -2.164 -1.457 -2.671) 3.734 6.011 ( -0.285 0.357 8.288) 8.301 6.029 ( 1.568 0.534 7.852) 8.025 6.199 ( -3.011 -1.618 6.417) 7.271 7.422 ( -0.940 0.167 -10.379) 10.423 7.457 ( 0.722 -1.037 -10.163) 10.241 7.481 ( 0.594 1.087 -9.487) 9.568 7.914 ( 0.321 0.090 -0.852) 0.915 7.917 ( 0.610 0.253 -2.133) 2.233 7.934 ( 0.606 0.417 1.716) 1.867 7.983 ( -0.056 0.539 -6.493) 6.515 8.020 ( -0.864 -0.910 -7.414) 7.519 8.057 ( 0.573 0.407 -8.757) 8.785 8.409 ( 0.269 -0.338 -4.020) 4.043 8.425 ( 0.977 0.828 -4.259) 4.447 8.518 ( -1.309 -1.317 -3.650) 4.096 8.543 ( 0.108 0.503 -2.819) 2.865 8.628 ( 0.424 0.374 -5.847) 5.874 8.648 ( 0.323 0.276 -3.535) 3.561 9.377 ( -0.316 0.318 10.955) 10.965 9.388 ( 0.889 0.152 10.523) 10.562 9.481 ( -0.668 -0.424 11.408) 11.435 10.387 ( -0.038 0.069 -15.161) 15.162 10.396 ( 0.423 0.142 -15.174) 15.181 10.430 ( -0.463 -0.301 -13.927) 13.938 10.907 ( -0.824 -0.342 0.375) 0.968 10.927 ( -1.297 0.597 1.267) 1.909 10.979 ( 0.407 -1.396 1.305) 1.954 11.105 ( -0.207 -0.192 -5.274) 5.282 11.112 ( 0.078 0.036 -5.370) 5.371 11.125 ( 0.427 0.311 -4.037) 4.071 12.466 ( -0.652 -0.068 12.350) 12.367 12.484 ( 0.527 -0.138 11.635) 11.647 12.490 ( 0.349 0.348 11.632) 11.643 12.789 ( 0.016 -0.004 0.458) 0.458 12.809 ( -0.371 0.149 0.276) 0.485 12.828 ( 1.165 0.219 -0.981) 1.539 13.708 ( -0.443 0.627 4.687) 4.749 13.743 ( 1.963 0.297 5.191) 5.558 13.807 ( -0.428 1.042 -5.055) 5.179 13.840 ( 2.495 0.190 -6.085) 6.579 14.063 ( -1.551 -0.921 -5.902) 6.171 14.265 ( -13.037 -5.589 9.662) 17.162 14.354 ( -0.718 -0.544 10.780) 10.818 14.450 ( -0.188 -0.729 13.645) 13.666 14.469 ( -4.227 -4.406 9.755) 11.508 14.747 ( -0.140 -1.091 19.846) 19.876 14.788 ( -0.582 1.325 20.098) 20.150 14.832 ( -0.280 -1.071 21.225) 21.254 14.928 ( -1.221 -0.038 -4.516) 4.678 14.955 ( 0.660 -1.133 -5.814) 5.960 15.101 ( -6.026 -1.619 2.085) 6.579 15.571 ( 0.722 0.461 7.621) 7.669 15.575 ( 0.957 0.138 6.115) 6.191 15.809 ( -11.329 -6.984 9.196) 16.177 16.451 ( -0.920 0.524 -2.533) 2.745 16.506 ( 1.487 0.165 -4.152) 4.413 16.565 ( -0.158 -0.017 -2.888) 2.892 16.855 ( 0.150 0.111 -12.194) 12.196 16.864 ( -0.003 0.172 -13.549) 13.550 16.917 ( 1.636 1.026 -17.066) 17.175 19.276 ( -0.563 -0.983 13.094) 13.143 19.304 ( 0.444 0.409 13.432) 13.446 19.385 ( -5.137 -2.596 16.877) 17.831 20.834 ( 0.282 0.070 -22.598) 22.600 20.848 ( 0.680 0.484 -22.684) 22.700 20.931 ( -1.635 -0.982 -21.261) 21.346 21.776 ( 1.192 0.315 12.895) 12.954 21.791 ( 1.316 1.169 11.039) 11.178 21.895 ( -1.306 -0.699 11.343) 11.440 22.170 ( 1.204 -0.382 0.243) 1.286 22.203 ( 1.387 1.265 -0.842) 2.057 22.254 ( 0.667 0.882 0.182) 1.121 25.019 ( 0.581 -0.204 23.112) 23.120 25.048 ( 1.566 1.391 24.127) 24.217 26.023 ( -50.718 -28.960 59.970) 83.710 27.167 ( 0.502 1.560 -27.071) 27.121 27.203 ( 3.391 0.584 -26.354) 26.578 27.671 ( -6.587 -3.930 -12.036) 14.272 28.294 ( -0.012 0.465 15.156) 15.164 28.313 ( 0.702 0.452 15.126) 15.149 28.434 ( -0.649 -0.797 10.507) 10.557 28.887 ( -0.170 -0.259 -2.842) 2.859 28.895 ( 0.160 -0.541 -2.441) 2.506 29.024 ( 2.217 1.835 -5.027) 5.792 31.260 ( -1.524 -0.918 -0.531) 1.857 31.327 ( -0.309 -0.689 -0.249) 0.795 31.660 ( 0.063 -0.071 -12.224) 12.224 31.678 ( 1.335 1.788 -11.135) 11.357 31.714 ( 2.276 0.394 -9.906) 10.171 31.732 ( 11.451 7.159 -15.073) 20.238 32.336 ( 0.066 1.090 12.515) 12.563 32.358 ( 1.750 0.134 12.226) 12.352 32.422 ( -0.708 -0.393 14.142) 14.165 32.966 ( 0.536 -0.124 -4.696) 4.728 32.978 ( 0.884 0.879 -4.210) 4.390 33.101 ( -3.057 -1.665 -2.619) 4.356 36.150 ( -0.185 -0.033 -0.022) 0.190 36.157 ( -0.108 -0.017 0.030) 0.114 36.180 ( 2.179 1.080 0.227) 2.442 36.229 ( 2.878 1.633 -0.952) 3.443 36.372 ( 0.008 0.024 1.038) 1.038 36.422 ( -2.559 -1.519 0.691) 3.055 36.690 ( -0.288 -0.061 2.312) 2.331 36.778 ( 1.054 0.703 0.734) 1.464 36.904 ( -0.409 -0.035 -2.097) 2.136 37.030 ( 0.683 0.368 -3.025) 3.123 37.324 ( 15.823 8.948 -13.599) 22.701 37.801 ( -0.848 -0.517 -8.944) 8.999 ======================= Grid point 33 (8/19) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 2.693 3.721 3.484) 5.765 0.825 ( 7.895 2.433 2.892) 8.753 0.919 ( -8.603 -3.966 -0.996) 9.525 0.998 ( -2.981 -2.152 3.902) 5.362 1.087 ( -1.969 2.938 3.695) 5.115 1.121 ( -0.313 2.536 3.475) 4.313 1.174 ( -2.783 1.770 -0.138) 3.301 1.209 ( -0.551 0.253 -1.691) 1.796 1.280 ( 1.153 -0.322 0.752) 1.414 1.313 ( -0.291 -1.906 7.566) 7.808 1.366 ( -2.097 -3.242 3.783) 5.405 1.405 ( 1.847 -0.268 -1.418) 2.344 1.451 ( -1.218 -1.786 -0.176) 2.169 1.481 ( -0.402 -1.039 1.001) 1.498 1.498 ( -1.213 -2.453 1.293) 3.027 1.541 ( 0.551 1.947 -1.322) 2.417 1.610 ( -0.456 1.467 0.792) 1.728 1.638 ( 0.395 1.954 -0.612) 2.085 1.677 ( 1.549 1.358 -0.149) 2.065 1.706 ( 0.918 -0.087 -1.503) 1.764 1.731 ( -0.271 0.045 -1.439) 1.465 1.745 ( 0.392 -0.847 -2.796) 2.948 1.787 ( 1.367 0.990 -0.814) 1.874 1.859 ( -0.394 -0.479 -1.962) 2.058 1.967 ( -1.251 1.068 1.142) 2.002 2.031 ( -1.712 0.306 2.912) 3.392 2.056 ( -2.099 0.468 5.158) 5.589 2.111 ( -0.868 -0.524 9.334) 9.389 2.132 ( -2.918 -1.681 7.698) 8.402 2.247 ( 3.774 1.127 4.617) 6.069 2.269 ( -0.453 2.758 0.120) 2.798 2.340 ( -0.860 -2.835 3.624) 4.681 2.385 ( 1.915 -0.681 3.082) 3.692 2.423 ( -0.381 -1.749 4.593) 4.930 2.455 ( 1.096 -2.376 0.149) 2.621 2.540 ( 2.176 0.121 5.350) 5.777 2.583 ( 0.341 -3.898 0.777) 3.990 2.644 ( -1.674 0.280 0.858) 1.902 2.716 ( -1.755 4.373 6.460) 7.996 2.879 ( 0.098 1.487 3.451) 3.759 2.921 ( -1.195 1.570 0.564) 2.052 2.972 ( 1.437 -0.927 1.668) 2.389 2.978 ( 0.066 1.339 2.520) 2.854 3.001 ( 2.746 -0.722 0.404) 2.868 3.038 ( -0.012 -1.088 0.746) 1.319 3.075 ( 0.302 -2.594 1.485) 3.004 3.176 ( 0.190 2.623 2.172) 3.411 3.217 ( -0.868 2.279 1.840) 3.055 3.264 ( -0.885 0.352 1.713) 1.960 3.324 ( -0.466 -1.986 6.838) 7.136 3.397 ( 0.176 1.376 0.020) 1.387 3.478 ( 3.328 -2.057 0.736) 3.982 3.686 ( -0.032 -0.097 -1.914) 1.917 3.760 ( 1.158 1.648 -3.408) 3.958 3.901 ( -0.027 -0.959 -0.366) 1.027 3.940 ( -1.223 -1.433 -0.735) 2.022 4.051 ( 0.469 -0.292 0.613) 0.825 4.066 ( -0.288 -1.427 1.024) 1.780 4.149 ( -0.302 1.968 0.885) 2.178 4.172 ( -0.263 1.634 -8.214) 8.379 4.448 ( -0.569 0.435 3.815) 3.881 4.519 ( -0.727 0.554 2.192) 2.376 4.559 ( 1.006 -1.022 1.407) 2.009 4.626 ( -0.213 0.456 -0.355) 0.616 4.880 ( 3.110 1.074 -1.895) 3.797 5.075 ( -1.547 -1.381 -2.999) 3.646 6.008 ( -0.355 0.360 8.628) 8.643 6.067 ( 1.579 0.695 7.281) 7.483 6.142 ( -1.767 -0.955 6.268) 6.582 7.413 ( -0.436 0.371 -10.523) 10.538 7.455 ( 0.497 -1.109 -10.457) 10.528 7.498 ( 0.161 0.742 -8.636) 8.669 7.920 ( 0.262 -0.009 -0.401) 0.479 7.928 ( 0.263 0.058 -2.586) 2.600 7.949 ( 0.838 0.272 0.147) 0.893 7.988 ( -0.526 0.895 -4.130) 4.259 7.993 ( -1.015 -0.335 -6.334) 6.423 8.065 ( 0.429 -0.467 -10.156) 10.176 8.410 ( 0.282 -0.461 -3.611) 3.651 8.442 ( 0.278 0.023 -4.430) 4.439 8.490 ( -0.288 -0.927 -4.717) 4.816 8.564 ( 0.935 1.163 -2.461) 2.878 8.624 ( -0.831 -0.080 -5.232) 5.298 8.658 ( 0.226 0.356 -3.408) 3.434 9.373 ( -0.477 0.395 12.159) 12.175 9.408 ( 0.900 0.175 10.765) 10.804 9.463 ( -0.633 -0.471 10.589) 10.619 10.388 ( -0.007 0.176 -15.096) 15.097 10.406 ( 0.506 0.110 -14.682) 14.691 10.417 ( -0.518 -0.400 -14.297) 14.312 10.895 ( -0.572 0.406 -0.218) 0.735 10.907 ( -1.287 0.838 1.176) 1.935 10.980 ( 1.278 -1.842 1.910) 2.945 11.100 ( -0.070 -0.131 -5.403) 5.405 11.115 ( 0.152 0.079 -5.938) 5.941 11.133 ( 0.132 0.129 -3.764) 3.769 12.457 ( -0.348 0.070 12.565) 12.570 12.490 ( 0.271 -0.096 11.470) 11.474 12.496 ( 0.108 0.090 11.243) 11.244 12.792 ( 0.191 0.089 0.564) 0.602 12.803 ( -0.328 0.026 0.345) 0.477 12.846 ( 0.644 -0.097 -1.884) 1.993 13.711 ( -0.304 0.893 5.312) 5.395 13.791 ( 2.020 0.825 1.992) 2.955 13.818 ( 1.284 1.636 1.063) 2.336 13.887 ( 1.628 -0.672 -3.689) 4.088 13.973 ( -7.958 -3.667 10.210) 13.455 14.023 ( -2.400 -1.127 -2.906) 3.934 14.334 ( -0.875 -0.105 11.757) 11.790 14.435 ( 0.796 -1.571 12.586) 12.709 14.443 ( 0.426 -1.180 11.450) 11.519 14.739 ( -0.078 0.044 19.712) 19.712 14.767 ( -1.510 0.242 19.657) 19.716 14.828 ( 0.783 -1.303 20.197) 20.254 14.927 ( 0.248 0.558 -3.567) 3.619 14.952 ( 0.008 -0.540 -4.869) 4.899 15.049 ( -1.649 1.512 -6.672) 7.037 15.588 ( 0.551 -0.050 6.397) 6.420 15.601 ( 1.783 0.800 6.761) 7.038 15.662 ( -3.252 -2.302 7.325) 8.338 16.441 ( -0.660 0.519 -2.500) 2.637 16.523 ( 0.526 -0.032 -3.377) 3.418 16.561 ( -0.206 -0.028 -3.306) 3.313 16.860 ( 0.147 0.150 -12.266) 12.268 16.865 ( -0.077 0.099 -13.087) 13.088 16.934 ( 0.098 0.303 -16.868) 16.871 19.256 ( -0.035 -1.303 12.637) 12.704 19.313 ( 0.007 0.591 13.518) 13.531 19.326 ( -1.058 -0.093 13.613) 13.655 20.842 ( 0.411 0.086 -23.030) 23.034 20.861 ( 0.659 0.417 -22.095) 22.109 20.889 ( -1.656 -1.025 -22.043) 22.129 21.799 ( 0.729 0.218 13.215) 13.237 21.822 ( 1.222 0.984 11.201) 11.310 21.859 ( -1.687 -0.811 11.105) 11.262 22.188 ( 1.138 -0.323 0.277) 1.215 22.208 ( -0.233 -0.676 0.108) 0.723 22.282 ( 0.263 1.421 0.560) 1.550 25.030 ( 0.706 -0.367 24.188) 24.201 25.118 ( 4.590 3.099 28.879) 29.405 25.338 ( -15.364 -8.215 42.226) 45.679 27.191 ( 0.263 1.114 -26.486) 26.510 27.302 ( 5.810 2.715 -23.989) 24.831 27.492 ( -7.547 -4.875 -18.763) 20.803 28.301 ( -0.135 0.858 14.769) 14.795 28.323 ( -0.121 0.506 13.445) 13.455 28.417 ( 0.166 -1.335 13.368) 13.436 28.881 ( -0.030 -0.362 -2.850) 2.873 28.893 ( 0.183 -0.425 -2.564) 2.605 29.051 ( 0.152 0.668 -3.661) 3.724 31.226 ( -0.962 -0.611 -0.244) 1.166 31.317 ( -0.106 -0.323 -0.803) 0.872 31.658 ( 0.037 -0.110 -12.068) 12.069 31.689 ( -0.001 0.390 -10.965) 10.972 31.747 ( 1.311 -0.327 -8.194) 8.304 31.893 ( 2.342 2.451 -10.892) 11.407 32.349 ( 0.088 0.822 12.121) 12.149 32.382 ( 0.931 0.021 12.902) 12.935 32.403 ( -0.799 -0.444 13.223) 13.255 32.974 ( 0.466 -0.289 -4.775) 4.807 33.009 ( 1.328 1.093 -3.842) 4.209 33.048 ( -1.877 -0.808 -3.360) 3.933 36.148 ( 0.053 -0.043 -0.160) 0.174 36.152 ( -0.231 -0.083 -0.131) 0.278 36.237 ( 2.487 1.248 -0.040) 2.783 36.267 ( 0.300 0.087 -0.275) 0.416 36.371 ( -0.131 0.022 0.060) 0.146 36.379 ( -1.150 -0.601 1.061) 1.676 36.685 ( -0.231 0.031 3.144) 3.153 36.788 ( 0.061 0.052 3.993) 3.994 36.899 ( -0.128 0.067 -1.236) 1.244 37.016 ( -0.796 -0.303 -2.431) 2.576 37.562 ( 5.095 2.775 -12.345) 13.640 37.774 ( -1.107 -0.718 -10.540) 10.622 ======================= Grid point 37 (9/19) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 3.234 5.601 6.576) 9.223 0.665 ( 3.301 5.717 0.246) 6.606 0.995 ( -2.972 -5.147 5.032) 7.787 1.053 ( -2.377 -4.117 4.226) 6.360 1.075 ( -1.918 -3.322 3.941) 5.499 1.133 ( -0.500 -0.865 0.427) 1.086 1.187 ( 1.132 1.961 -1.076) 2.507 1.250 ( 0.540 0.935 7.974) 8.046 1.252 ( -0.896 -1.553 -5.025) 5.335 1.334 ( -0.696 -1.205 0.974) 1.699 1.348 ( 2.160 3.741 8.731) 9.741 1.403 ( -2.009 -3.479 1.238) 4.204 1.464 ( -0.556 -0.964 0.380) 1.176 1.479 ( -2.020 -3.498 -0.406) 4.060 1.498 ( -2.257 -3.909 0.264) 4.522 1.538 ( 1.976 3.422 -2.322) 4.584 1.608 ( 0.600 1.040 2.952) 3.186 1.627 ( 0.884 1.531 -1.957) 2.637 1.705 ( 0.272 0.472 -0.866) 1.023 1.714 ( -0.314 -0.544 -1.338) 1.479 1.717 ( -0.097 -0.167 -0.739) 0.764 1.736 ( 0.120 0.208 -2.269) 2.282 1.774 ( 0.480 0.832 -1.388) 1.688 1.850 ( -0.554 -0.960 -2.266) 2.522 1.980 ( -0.131 -0.228 -0.773) 0.817 2.058 ( 0.129 0.224 3.180) 3.190 2.098 ( 1.399 2.424 9.809) 10.200 2.125 ( -0.689 -1.193 8.348) 8.461 2.133 ( -1.526 -2.643 8.114) 8.669 2.226 ( 0.213 0.369 -2.070) 2.113 2.304 ( 0.929 1.609 9.943) 10.115 2.328 ( -0.401 -0.695 2.952) 3.059 2.356 ( 0.765 1.325 1.278) 1.993 2.414 ( -1.692 -2.931 -0.683) 3.453 2.475 ( 0.635 1.100 0.114) 1.275 2.506 ( -1.914 -3.316 -3.452) 5.155 2.521 ( 0.591 1.024 7.770) 7.860 2.663 ( -1.745 -3.022 1.825) 3.938 2.756 ( 1.113 1.927 6.847) 7.200 2.897 ( -0.136 -0.235 0.944) 0.982 2.921 ( 0.228 0.394 5.980) 5.997 2.938 ( -0.276 -0.478 -2.503) 2.563 2.962 ( 0.414 0.717 0.684) 1.074 2.999 ( 0.108 0.187 2.929) 2.937 3.002 ( 0.728 1.261 4.332) 4.570 3.086 ( -0.275 -0.477 -0.753) 0.932 3.175 ( 2.038 3.530 0.272) 4.085 3.263 ( 0.682 1.181 7.371) 7.497 3.271 ( 0.178 0.308 5.344) 5.356 3.353 ( -1.355 -2.347 -0.476) 2.752 3.354 ( -0.910 -1.577 2.080) 2.764 3.467 ( 2.308 3.997 -1.500) 4.853 3.696 ( -0.776 -1.344 -5.311) 5.533 3.736 ( 1.264 2.190 0.445) 2.567 3.906 ( -0.063 -0.109 -0.854) 0.864 3.924 ( -1.300 -2.251 -0.777) 2.713 4.056 ( -0.499 -0.864 0.878) 1.329 4.056 ( -0.457 -0.791 1.201) 1.509 4.164 ( 0.596 1.033 2.090) 2.406 4.185 ( 1.557 2.697 -9.440) 9.941 4.462 ( 0.328 0.567 4.571) 4.618 4.522 ( -0.703 -1.218 1.677) 2.189 4.544 ( -0.029 -0.051 1.395) 1.396 4.631 ( 0.059 0.101 -0.026) 0.120 4.859 ( 2.925 5.066 -3.534) 6.835 5.076 ( -2.018 -3.496 -2.363) 4.677 6.016 ( 0.016 0.027 8.789) 8.789 6.054 ( 1.061 1.838 6.944) 7.261 6.154 ( -1.348 -2.334 6.333) 6.883 7.423 ( -0.054 -0.093 -10.489) 10.489 7.441 ( -0.291 -0.505 -10.581) 10.598 7.500 ( 0.451 0.781 -8.410) 8.458 7.920 ( 0.232 0.402 0.611) 0.768 7.926 ( 0.391 0.676 -4.738) 4.802 7.941 ( 0.121 0.210 1.460) 1.480 7.993 ( -0.642 -1.112 -9.736) 9.821 8.003 ( 0.494 0.856 -4.725) 4.827 8.059 ( -0.189 -0.328 -6.479) 6.490 8.403 ( -0.174 -0.302 -3.559) 3.576 8.441 ( 0.321 0.556 -4.380) 4.427 8.484 ( -0.936 -1.621 -4.262) 4.655 8.566 ( 1.056 1.829 -3.075) 3.730 8.639 ( 0.217 0.376 -5.222) 5.240 8.649 ( -0.131 -0.227 -3.483) 3.493 9.380 ( -0.108 -0.188 12.089) 12.090 9.401 ( 0.666 1.154 10.452) 10.537 9.466 ( -0.594 -1.029 10.810) 10.876 10.390 ( 0.126 0.218 -14.586) 14.589 10.401 ( 0.130 0.225 -14.935) 14.937 10.420 ( -0.347 -0.600 -14.462) 14.479 10.903 ( -0.013 -0.023 -0.188) 0.190 10.938 ( -0.016 -0.028 1.454) 1.455 10.944 ( -0.663 -1.148 1.687) 2.146 11.105 ( 0.119 0.206 -5.339) 5.344 11.112 ( 0.015 0.027 -6.363) 6.364 11.130 ( 0.026 0.045 -3.524) 3.525 12.461 ( -0.212 -0.368 12.695) 12.702 12.487 ( 0.187 0.323 11.354) 11.360 12.496 ( 0.093 0.160 11.391) 11.393 12.790 ( 0.114 0.198 0.566) 0.610 12.807 ( -0.188 -0.325 0.617) 0.722 12.838 ( 0.351 0.607 -2.146) 2.258 13.731 ( 0.793 1.373 5.969) 6.176 13.756 ( 0.761 1.318 5.788) 5.984 13.843 ( 0.527 0.912 -7.194) 7.271 13.845 ( 0.784 1.358 -2.662) 3.089 14.029 ( -1.358 -2.351 -4.333) 5.114 14.052 ( -6.381 -11.051 14.763) 19.514 14.336 ( -0.629 -1.089 12.492) 12.555 14.421 ( -0.281 -0.487 11.108) 11.122 14.432 ( -0.437 -0.757 10.922) 10.957 14.738 ( 0.043 0.074 20.609) 20.610 14.798 ( -0.283 -0.489 19.431) 19.439 14.799 ( -0.829 -1.435 19.109) 19.180 14.930 ( 0.359 0.622 -3.406) 3.481 14.948 ( 0.053 0.092 -3.822) 3.824 15.076 ( -0.399 -0.690 -6.294) 6.345 15.585 ( 0.482 0.836 6.002) 6.079 15.585 ( 0.502 0.869 7.858) 7.922 15.683 ( -2.605 -4.511 7.678) 9.278 16.452 ( -0.196 -0.340 -1.984) 2.022 16.518 ( 0.516 0.893 -3.982) 4.113 16.561 ( -0.225 -0.390 -3.113) 3.145 16.859 ( 0.157 0.273 -12.146) 12.150 16.867 ( 0.033 0.057 -12.767) 12.767 16.934 ( 0.265 0.459 -17.595) 17.603 19.250 ( -0.679 -1.175 12.646) 12.718 19.314 ( 0.284 0.492 13.428) 13.441 19.340 ( -0.790 -1.369 14.526) 14.611 20.838 ( 0.218 0.377 -22.961) 22.965 20.857 ( 0.221 0.383 -22.351) 22.355 20.899 ( -1.072 -1.857 -21.812) 21.917 21.792 ( 0.629 1.089 13.497) 13.556 21.816 ( 0.645 1.117 10.806) 10.882 21.871 ( -0.875 -1.516 11.189) 11.326 22.174 ( 0.347 0.600 0.076) 0.697 22.207 ( -0.368 -0.638 -0.117) 0.746 22.287 ( 0.967 1.675 0.593) 2.023 25.025 ( 0.452 0.782 24.321) 24.338 25.089 ( 1.579 2.735 26.508) 26.696 25.454 ( -11.943 -20.685 47.582) 53.240 27.226 ( 1.566 2.713 -25.653) 25.843 27.230 ( 1.963 3.399 -25.881) 26.177 27.537 ( -4.911 -8.507 -16.981) 19.618 28.311 ( 0.562 0.973 14.587) 14.630 28.323 ( 0.305 0.529 14.742) 14.754 28.408 ( -0.907 -1.571 12.053) 12.189 28.881 ( -0.160 -0.277 -2.977) 2.994 28.886 ( -0.181 -0.313 -2.778) 2.802 29.053 ( 0.495 0.858 -3.553) 3.689 31.244 ( -0.396 -0.687 -0.520) 0.948 31.300 ( -0.823 -1.426 -0.594) 1.750 31.661 ( 0.131 0.227 -12.142) 12.145 31.689 ( -0.092 -0.159 -11.112) 11.114 31.731 ( 0.646 1.120 -8.485) 8.583 31.884 ( 3.124 5.410 -11.296) 12.908 32.362 ( 0.384 0.665 11.927) 11.951 32.364 ( 0.507 0.878 12.827) 12.867 32.409 ( -0.498 -0.863 13.394) 13.431 32.969 ( 0.187 0.323 -4.925) 4.939 33.001 ( 0.737 1.277 -3.788) 4.065 33.062 ( -1.036 -1.795 -3.070) 3.705 36.151 ( -0.003 -0.006 0.039) 0.040 36.152 ( -0.116 -0.201 0.099) 0.253 36.220 ( 1.414 2.449 -0.034) 2.829 36.262 ( 0.719 1.245 -0.918) 1.706 36.371 ( -0.053 -0.092 0.579) 0.589 36.387 ( -0.898 -1.555 0.798) 1.965 36.698 ( 0.446 0.773 3.392) 3.508 36.781 ( -0.285 -0.494 2.555) 2.618 36.893 ( -0.436 -0.756 -0.804) 1.187 37.022 ( -0.506 -0.877 -2.152) 2.378 37.532 ( 5.114 8.858 -14.021) 17.355 37.776 ( -1.175 -2.036 -9.722) 10.002 ======================= Grid point 38 (10/19) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -2.645 4.582 -0.375) 5.304 0.758 ( 3.522 -6.100 -1.155) 7.138 0.935 ( -2.240 3.880 2.071) 4.935 0.978 ( -0.880 1.524 6.937) 7.157 1.063 ( 2.155 -3.732 5.118) 6.690 1.147 ( 1.676 -2.903 1.480) 3.664 1.165 ( 0.358 -0.619 2.024) 2.147 1.198 ( 1.804 -3.124 -0.560) 3.651 1.298 ( -2.301 3.985 2.328) 5.157 1.342 ( -0.618 1.070 -1.789) 2.174 1.347 ( -1.736 3.008 4.995) 6.084 1.404 ( 0.157 -0.272 -1.612) 1.642 1.407 ( 1.230 -2.130 1.567) 2.916 1.448 ( 0.487 -0.844 0.229) 1.001 1.466 ( 0.957 -1.658 -0.179) 1.923 1.595 ( -1.591 2.756 -1.035) 3.346 1.648 ( 0.167 -0.290 0.155) 0.369 1.653 ( 0.120 -0.208 -0.526) 0.578 1.676 ( -1.295 2.243 -0.482) 2.635 1.724 ( 0.078 -0.135 -0.541) 0.563 1.727 ( -0.393 0.680 0.626) 1.005 1.729 ( 0.729 -1.262 -2.134) 2.584 1.805 ( 0.244 -0.423 -1.845) 1.908 1.828 ( 0.521 -0.902 -2.652) 2.850 1.999 ( -1.085 1.879 -0.461) 2.218 2.020 ( -0.519 0.898 1.661) 1.958 2.085 ( 0.059 -0.103 5.539) 5.540 2.091 ( 1.680 -2.909 4.762) 5.827 2.152 ( -2.424 4.199 8.367) 9.670 2.243 ( 1.080 -1.870 5.570) 5.974 2.311 ( -0.575 0.996 4.202) 4.357 2.318 ( -0.236 0.408 6.934) 6.950 2.360 ( 1.011 -1.752 -1.735) 2.665 2.414 ( -0.482 0.835 4.850) 4.945 2.450 ( -1.141 1.977 0.575) 2.354 2.502 ( 0.925 -1.603 2.928) 3.464 2.542 ( 0.392 -0.678 5.732) 5.785 2.604 ( 2.272 -3.936 2.342) 5.113 2.772 ( -0.302 0.523 5.356) 5.390 2.889 ( 0.022 -0.039 1.311) 1.312 2.929 ( 0.732 -1.268 0.313) 1.497 2.931 ( 1.012 -1.752 2.627) 3.316 2.973 ( -0.568 0.984 2.044) 2.338 3.008 ( -0.502 0.870 3.743) 3.875 3.023 ( 0.432 -0.749 3.307) 3.418 3.072 ( -0.231 0.400 -1.058) 1.155 3.232 ( -0.605 1.048 4.947) 5.092 3.247 ( -1.254 2.173 5.168) 5.745 3.284 ( 0.555 -0.962 7.259) 7.344 3.309 ( -1.498 2.594 -3.177) 4.367 3.365 ( 1.738 -3.009 -1.371) 3.736 3.529 ( -2.822 4.889 -2.870) 6.332 3.657 ( 1.887 -3.268 -5.132) 6.370 3.763 ( 0.253 -0.439 -0.019) 0.507 3.892 ( -0.224 0.389 -0.459) 0.642 3.913 ( 0.761 -1.318 -0.876) 1.756 4.046 ( 0.153 -0.264 1.185) 1.224 4.046 ( 0.200 -0.347 1.179) 1.245 4.175 ( -0.355 0.615 2.566) 2.663 4.218 ( -1.143 1.980 -9.265) 9.543 4.465 ( -0.720 1.248 3.415) 3.707 4.507 ( 1.012 -1.753 2.592) 3.289 4.544 ( 0.078 -0.134 2.007) 2.013 4.631 ( -0.023 0.040 0.376) 0.379 4.925 ( -1.785 3.092 -1.698) 3.954 5.023 ( 1.931 -3.344 -2.674) 4.697 6.015 ( -0.128 0.222 9.065) 9.069 6.085 ( -0.558 0.966 6.522) 6.617 6.120 ( 0.588 -1.018 5.896) 6.012 7.422 ( -0.270 0.467 -10.513) 10.527 7.436 ( 0.433 -0.749 -10.602) 10.638 7.509 ( -0.157 0.272 -8.027) 8.033 7.926 ( -0.249 0.432 0.757) 0.906 7.934 ( -0.313 0.542 -2.063) 2.156 7.946 ( 0.303 -0.526 -0.298) 0.676 7.973 ( 0.452 -0.782 -12.455) 12.487 8.019 ( -0.795 1.377 -3.243) 3.612 8.050 ( 0.514 -0.890 -6.206) 6.290 8.399 ( 0.245 -0.425 -3.241) 3.278 8.447 ( -0.249 0.431 -4.545) 4.572 8.466 ( 0.633 -1.096 -4.624) 4.794 8.597 ( -0.865 1.497 -1.985) 2.633 8.630 ( -0.368 0.637 -5.410) 5.460 8.651 ( 0.573 -0.993 -4.109) 4.266 9.377 ( -0.005 0.008 12.750) 12.750 9.420 ( -0.530 0.918 10.533) 10.586 9.449 ( 0.505 -0.875 10.332) 10.381 10.393 ( -0.183 0.316 -14.299) 14.304 10.403 ( 0.233 -0.403 -13.622) 13.630 10.412 ( 0.006 -0.010 -15.894) 15.894 10.904 ( -0.207 0.359 -0.457) 0.617 10.924 ( -0.444 0.769 1.487) 1.732 10.945 ( 0.829 -1.435 1.610) 2.310 11.107 ( -0.372 0.644 -5.816) 5.863 11.115 ( 0.058 -0.101 -6.553) 6.554 11.128 ( 0.268 -0.464 -3.121) 3.166 12.457 ( 0.042 -0.072 12.847) 12.847 12.492 ( -0.108 0.188 11.331) 11.333 12.497 ( 0.050 -0.086 11.194) 11.194 12.794 ( -0.106 0.184 0.643) 0.677 12.801 ( 0.106 -0.183 0.619) 0.654 12.845 ( -0.004 0.007 -2.440) 2.440 13.744 ( -1.422 2.463 6.410) 7.012 13.802 ( 0.577 -0.999 4.294) 4.446 13.828 ( 0.842 -1.459 8.645) 8.808 13.857 ( 0.066 -0.115 -5.941) 5.943 13.947 ( -0.581 1.007 1.521) 1.914 13.993 ( 0.992 -1.718 -1.430) 2.445 14.322 ( 0.414 -0.718 12.958) 12.984 14.419 ( 0.060 -0.104 10.138) 10.138 14.425 ( 0.285 -0.494 9.689) 9.705 14.743 ( -0.109 0.188 20.540) 20.541 14.775 ( -0.365 0.633 18.784) 18.799 14.797 ( 0.846 -1.466 18.302) 18.380 14.941 ( -0.321 0.556 -2.499) 2.580 14.948 ( 0.026 -0.045 -3.510) 3.511 15.070 ( -0.302 0.523 -8.366) 8.388 15.593 ( -0.394 0.682 6.694) 6.740 15.615 ( 0.222 -0.384 7.845) 7.858 15.620 ( 0.515 -0.893 6.111) 6.198 16.447 ( -0.040 0.069 -1.900) 1.902 16.532 ( -0.441 0.763 -3.562) 3.670 16.554 ( 0.368 -0.638 -3.435) 3.513 16.864 ( -0.101 0.175 -12.133) 12.135 16.867 ( -0.011 0.018 -12.463) 12.463 16.938 ( -0.027 0.047 -17.658) 17.658 19.238 ( 0.247 -0.428 12.025) 12.035 19.322 ( -0.008 0.014 13.407) 13.407 19.324 ( -0.076 0.132 13.753) 13.754 20.845 ( -0.115 0.199 -23.687) 23.688 20.868 ( 0.214 -0.370 -22.538) 22.542 20.869 ( 0.115 -0.199 -21.234) 21.236 21.807 ( -0.248 0.429 14.066) 14.075 21.836 ( 0.002 -0.003 11.284) 11.284 21.844 ( 0.147 -0.254 10.399) 10.403 22.185 ( 0.024 -0.041 0.005) 0.048 22.194 ( 0.261 -0.452 0.065) 0.526 22.305 ( -0.386 0.669 1.234) 1.456 25.038 ( -0.473 0.819 25.695) 25.712 25.159 ( 0.261 -0.453 31.278) 31.282 25.211 ( 1.293 -2.240 34.450) 34.547 27.244 ( -2.359 4.085 -25.274) 25.710 27.336 ( 0.781 -1.353 -22.735) 22.788 27.386 ( 1.900 -3.292 -22.166) 22.490 28.322 ( -0.620 1.074 14.504) 14.557 28.331 ( -0.113 0.196 13.309) 13.311 28.387 ( 0.749 -1.297 13.889) 13.969 28.878 ( -0.011 0.020 -3.001) 3.001 28.883 ( 0.259 -0.449 -2.896) 2.942 29.061 ( -0.173 0.299 -3.092) 3.111 31.235 ( -0.805 1.393 -0.407) 1.660 31.285 ( 1.343 -2.326 -0.781) 2.797 31.665 ( -0.391 0.678 -11.929) 11.955 31.685 ( 0.395 -0.684 -11.299) 11.327 31.744 ( -0.030 0.052 -7.718) 7.718 31.937 ( -0.809 1.401 -9.507) 9.644 32.366 ( -0.481 0.833 12.397) 12.434 32.380 ( 0.210 -0.364 13.141) 13.148 32.394 ( 0.141 -0.244 12.487) 12.491 32.973 ( -0.068 0.117 -4.959) 4.961 33.023 ( -0.099 0.171 -3.547) 3.553 33.035 ( 0.122 -0.211 -3.599) 3.608 36.149 ( 0.078 -0.136 0.239) 0.285 36.151 ( -0.115 0.200 0.108) 0.255 36.260 ( -0.116 0.201 -0.584) 0.629 36.266 ( -0.242 0.419 -1.625) 1.696 36.369 ( 0.074 -0.129 0.435) 0.460 36.370 ( 0.122 -0.212 1.499) 1.519 36.711 ( -1.269 2.199 3.776) 4.550 36.770 ( 1.027 -1.779 4.219) 4.692 36.885 ( 0.507 -0.879 -0.065) 1.017 37.011 ( 0.093 -0.161 -2.999) 3.005 37.637 ( -2.268 3.928 -11.199) 12.083 37.738 ( 1.549 -2.684 -10.922) 11.353 ======================= Grid point 48 (11/19) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -3.465 6.002 6.367) 9.411 0.774 ( -2.882 4.993 3.045) 6.520 0.941 ( 2.852 -4.939 8.138) 9.938 1.021 ( 3.019 -5.230 3.905) 7.192 1.038 ( 1.757 -3.044 -1.999) 4.043 1.114 ( 0.962 -1.667 1.913) 2.714 1.161 ( 1.672 -2.897 3.524) 4.858 1.200 ( 2.117 -3.667 -4.157) 5.934 1.293 ( -0.819 1.418 2.464) 2.959 1.367 ( 1.116 -1.932 1.372) 2.619 1.375 ( -2.718 4.708 9.777) 11.187 1.409 ( -0.019 0.033 -1.798) 1.798 1.472 ( 0.010 -0.017 2.247) 2.247 1.499 ( 1.957 -3.389 0.126) 3.915 1.530 ( -0.224 0.388 -3.987) 4.012 1.542 ( 0.650 -1.126 -1.269) 1.817 1.574 ( 0.550 -0.953 1.044) 1.516 1.612 ( -0.682 1.181 -2.076) 2.484 1.662 ( 0.125 -0.216 0.702) 0.745 1.684 ( 0.760 -1.316 -0.156) 1.528 1.735 ( -0.415 0.718 -0.426) 0.932 1.770 ( 0.455 -0.788 -2.226) 2.405 1.778 ( -0.694 1.201 1.365) 1.946 1.847 ( -0.073 0.126 -2.526) 2.530 1.959 ( -0.361 0.625 1.197) 1.397 1.997 ( -0.065 0.112 2.743) 2.746 2.078 ( 2.016 -3.492 4.942) 6.378 2.129 ( 1.888 -3.271 14.047) 14.546 2.168 ( -0.544 0.943 4.605) 4.732 2.226 ( 1.726 -2.989 -6.147) 7.050 2.230 ( -2.658 4.604 4.289) 6.831 2.384 ( -1.863 3.227 8.413) 9.201 2.405 ( -0.583 1.009 0.426) 1.241 2.474 ( -1.047 1.813 4.114) 4.616 2.478 ( -0.709 1.228 2.887) 3.216 2.525 ( -0.254 0.439 5.519) 5.542 2.589 ( 1.857 -3.216 1.427) 3.979 2.641 ( 1.186 -2.054 0.226) 2.382 2.668 ( 0.933 -1.616 3.860) 4.287 2.863 ( -0.658 1.140 1.192) 1.776 2.904 ( 0.488 -0.845 1.784) 2.034 2.932 ( 0.657 -1.139 0.001) 1.315 2.983 ( -0.239 0.414 2.488) 2.534 3.005 ( -0.900 1.560 2.694) 3.241 3.062 ( -0.318 0.550 0.995) 1.181 3.117 ( -1.157 2.004 1.248) 2.629 3.157 ( 1.349 -2.336 5.421) 6.055 3.175 ( -0.821 1.422 0.281) 1.665 3.272 ( -0.648 1.122 2.101) 2.468 3.348 ( 0.733 -1.270 -1.856) 2.365 3.370 ( -0.181 0.313 8.041) 8.049 3.524 ( -2.871 4.972 0.711) 5.785 3.696 ( -1.161 2.010 -1.504) 2.766 3.716 ( 0.395 -0.685 -2.426) 2.551 3.914 ( 0.611 -1.059 -1.166) 1.690 3.957 ( 1.366 -2.367 -0.995) 2.908 4.055 ( -0.360 0.623 0.630) 0.956 4.087 ( -0.233 0.404 0.785) 0.913 4.120 ( 0.368 -0.637 0.629) 0.968 4.157 ( -0.283 0.489 -8.451) 8.470 4.445 ( -0.078 0.135 3.915) 3.918 4.508 ( 0.878 -1.520 1.353) 2.216 4.570 ( -0.577 1.000 1.571) 1.950 4.619 ( 0.051 -0.088 -0.495) 0.505 4.873 ( -3.090 5.352 -2.985) 6.863 5.085 ( 1.772 -3.069 -2.113) 4.126 6.005 ( 0.131 -0.227 8.516) 8.520 6.059 ( -1.036 1.795 7.412) 7.696 6.152 ( 1.318 -2.283 6.632) 7.137 7.409 ( 0.214 -0.370 -10.559) 10.567 7.475 ( -0.107 0.186 -10.127) 10.129 7.483 ( -0.310 0.536 -9.250) 9.271 7.924 ( -0.345 0.598 -0.653) 0.950 7.928 ( -0.434 0.751 -2.053) 2.229 7.941 ( -0.246 0.425 0.866) 0.995 7.973 ( 0.317 -0.550 -4.387) 4.433 8.001 ( 0.853 -1.477 -4.982) 5.266 8.069 ( -0.413 0.716 -12.254) 12.282 8.414 ( -0.034 0.060 -3.842) 3.842 8.443 ( -0.566 0.981 -4.494) 4.634 8.497 ( 0.778 -1.348 -4.665) 4.918 8.556 ( -0.919 1.593 -2.476) 3.084 8.633 ( -0.011 0.018 -5.212) 5.212 8.645 ( 0.271 -0.470 -3.136) 3.182 9.367 ( 0.297 -0.515 12.027) 12.041 9.407 ( -0.686 1.188 10.522) 10.611 9.468 ( 0.531 -0.920 10.886) 10.938 10.386 ( -0.014 0.025 -15.489) 15.489 10.404 ( -0.239 0.413 -14.819) 14.826 10.422 ( 0.292 -0.506 -13.907) 13.919 10.891 ( 0.476 -0.824 0.126) 0.960 10.896 ( 0.713 -1.234 0.842) 1.655 11.003 ( -0.612 1.060 1.971) 2.320 11.106 ( -0.118 0.204 -5.649) 5.654 11.113 ( -0.038 0.066 -4.846) 4.847 11.128 ( -0.019 0.033 -4.337) 4.337 12.456 ( 0.258 -0.447 12.497) 12.508 12.493 ( -0.156 0.271 11.219) 11.223 12.494 ( -0.142 0.246 11.478) 11.481 12.791 ( -0.115 0.199 0.515) 0.564 12.802 ( 0.163 -0.282 0.239) 0.404 12.847 ( -0.474 0.821 -1.550) 1.817 13.703 ( -0.147 0.255 5.238) 5.246 13.780 ( -1.054 1.826 3.455) 4.048 13.801 ( -0.257 0.445 -1.353) 1.447 13.888 ( -1.487 2.576 -5.667) 6.400 14.027 ( 6.487 -11.235 14.444) 19.415 14.030 ( 1.367 -2.368 -5.695) 6.317 14.332 ( 0.815 -1.412 10.814) 10.936 14.458 ( -0.262 0.454 12.823) 12.833 14.460 ( -0.157 0.273 13.791) 13.795 14.741 ( 0.445 -0.770 18.552) 18.573 14.762 ( 0.716 -1.241 20.254) 20.305 14.841 ( -0.312 0.541 22.470) 22.479 14.922 ( -0.300 0.519 -4.909) 4.946 14.968 ( 0.083 -0.143 -6.168) 6.170 15.022 ( 1.280 -2.217 -4.433) 5.119 15.588 ( -0.706 1.223 7.963) 8.087 15.593 ( -0.522 0.904 4.605) 4.722 15.691 ( 2.503 -4.335 7.909) 9.360 16.434 ( 0.365 -0.631 -2.848) 2.940 16.526 ( -0.429 0.743 -3.394) 3.501 16.559 ( 0.240 -0.415 -3.158) 3.194 16.858 ( -0.120 0.208 -12.388) 12.390 16.864 ( -0.009 0.015 -13.502) 13.502 16.930 ( -0.140 0.243 -16.286) 16.288 19.277 ( 0.032 -0.055 12.705) 12.705 19.304 ( 0.260 -0.450 13.831) 13.841 19.327 ( 0.839 -1.452 13.765) 13.867 20.841 ( -0.299 0.518 -23.025) 23.033 20.856 ( -0.228 0.394 -22.083) 22.088 20.901 ( 1.045 -1.811 -21.850) 21.949 21.799 ( -0.688 1.192 13.788) 13.856 21.807 ( -0.550 0.952 10.313) 10.372 21.868 ( 0.966 -1.674 11.282) 11.447 22.195 ( -0.564 0.977 0.712) 1.334 22.214 ( -0.085 0.147 -0.118) 0.206 22.263 ( -0.417 0.723 0.078) 0.838 25.047 ( -1.134 1.964 25.169) 25.271 25.071 ( -1.110 1.922 25.732) 25.828 25.443 ( 12.271 -21.254 47.398) 53.374 27.186 ( -1.001 1.733 -26.318) 26.394 27.266 ( -2.243 3.885 -25.280) 25.675 27.545 ( 4.590 -7.950 -16.973) 19.296 28.292 ( -0.076 0.132 14.548) 14.549 28.317 ( 0.118 -0.205 13.839) 13.841 28.431 ( 0.008 -0.014 13.106) 13.106 28.887 ( -0.005 0.008 -2.749) 2.749 28.898 ( 0.076 -0.131 -2.255) 2.260 29.042 ( -0.322 0.558 -4.173) 4.223 31.245 ( 0.371 -0.643 -0.505) 0.898 31.306 ( 0.863 -1.495 -0.433) 1.779 31.665 ( -0.123 0.214 -11.994) 11.997 31.679 ( -0.086 0.148 -11.041) 11.042 31.751 ( -0.953 1.650 -8.296) 8.512 31.864 ( -2.674 4.632 -12.137) 13.263 32.339 ( -0.335 0.580 12.202) 12.220 32.382 ( -0.473 0.820 12.473) 12.509 32.408 ( 0.502 -0.870 13.729) 13.766 32.984 ( -0.574 0.995 -4.431) 4.578 32.989 ( -0.492 0.853 -4.317) 4.428 33.058 ( 1.194 -2.067 -3.139) 3.943 36.150 ( 0.165 -0.285 0.057) 0.334 36.152 ( -0.107 0.186 0.047) 0.219 36.224 ( -1.492 2.585 0.104) 2.986 36.263 ( -0.762 1.321 -0.963) 1.804 36.370 ( 0.122 -0.211 0.533) 0.586 36.387 ( 0.973 -1.685 0.803) 2.104 36.695 ( -0.400 0.694 3.270) 3.366 36.780 ( 0.286 -0.496 2.563) 2.626 36.890 ( 0.433 -0.750 -0.866) 1.225 37.020 ( 0.616 -1.067 -2.115) 2.448 37.535 ( -5.139 8.901 -13.953) 17.330 37.777 ( 1.129 -1.956 -9.678) 9.938 ======================= Grid point 52 (12/19) ======================= q-point: (-0.40 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 2.644 4.580 1.173) 5.417 0.712 ( -3.274 -5.670 -1.466) 6.709 0.939 ( -0.537 -0.930 5.560) 5.663 0.990 ( -1.927 -3.337 6.101) 7.216 1.026 ( 1.936 3.353 0.974) 3.992 1.055 ( -3.012 -5.216 0.286) 6.030 1.127 ( -0.211 -0.366 3.940) 3.963 1.145 ( -1.767 -3.060 1.820) 3.974 1.319 ( 1.624 2.814 1.131) 3.440 1.367 ( 0.723 1.253 -2.497) 2.886 1.372 ( 0.816 1.413 2.510) 2.994 1.420 ( -0.598 -1.035 2.648) 2.906 1.475 ( 0.605 1.048 -0.627) 1.363 1.489 ( -0.001 -0.001 -1.150) 1.150 1.508 ( 1.357 2.350 -0.134) 2.717 1.528 ( 0.410 0.710 -2.191) 2.339 1.595 ( -1.654 -2.866 -1.344) 3.571 1.602 ( -0.744 -1.289 0.231) 1.507 1.673 ( -0.438 -0.759 0.669) 1.103 1.716 ( 0.003 0.005 -1.517) 1.517 1.719 ( -1.111 -1.924 -0.815) 2.366 1.735 ( -0.374 -0.648 -2.503) 2.612 1.798 ( 1.097 1.899 -1.366) 2.584 1.850 ( -0.756 -1.309 -1.562) 2.174 1.992 ( 1.099 1.903 0.578) 2.272 2.028 ( -0.262 -0.454 2.199) 2.260 2.042 ( 1.232 2.134 6.477) 6.930 2.075 ( -1.078 -1.867 6.251) 6.612 2.115 ( 1.193 2.067 9.373) 9.672 2.214 ( -2.235 -3.871 2.338) 5.045 2.340 ( 1.513 2.620 -0.684) 3.102 2.355 ( 1.838 3.183 4.449) 5.771 2.440 ( 1.534 2.657 4.348) 5.322 2.444 ( 0.704 1.219 7.470) 7.601 2.522 ( 1.777 3.078 1.694) 3.937 2.542 ( -3.105 -5.378 4.404) 7.613 2.577 ( -0.137 -0.237 6.165) 6.171 2.578 ( -0.733 -1.270 2.819) 3.177 2.651 ( -2.029 -3.515 3.243) 5.195 2.879 ( 0.145 0.251 3.652) 3.663 2.887 ( -0.021 -0.037 0.531) 0.532 2.921 ( -2.027 -3.510 -0.005) 4.053 2.988 ( 0.176 0.304 1.163) 1.215 3.027 ( 0.912 1.579 0.769) 1.979 3.069 ( -0.330 -0.572 -0.243) 0.704 3.120 ( 1.017 1.762 4.157) 4.628 3.143 ( 0.087 0.151 4.840) 4.843 3.181 ( -1.250 -2.165 2.728) 3.700 3.298 ( 1.553 2.691 -2.989) 4.311 3.334 ( 0.003 0.004 -0.064) 0.065 3.385 ( -0.065 -0.112 7.348) 7.349 3.591 ( 3.253 5.634 -0.499) 6.525 3.687 ( -0.185 -0.321 -1.335) 1.386 3.732 ( -1.357 -2.350 -2.391) 3.616 3.909 ( -0.157 -0.273 -1.194) 1.235 3.910 ( -0.704 -1.219 -1.216) 1.860 4.074 ( 0.448 0.776 1.484) 1.734 4.076 ( 0.589 1.020 0.854) 1.454 4.116 ( -1.096 -1.898 1.072) 2.439 4.162 ( 0.099 0.171 -8.570) 8.572 4.450 ( 0.494 0.855 2.848) 3.014 4.488 ( -1.035 -1.792 2.076) 2.931 4.582 ( 0.369 0.640 1.800) 1.946 4.618 ( -0.148 -0.257 -0.248) 0.387 4.941 ( 1.996 3.457 -1.172) 4.161 5.037 ( -1.661 -2.877 -2.262) 4.019 6.002 ( -0.073 -0.126 8.730) 8.731 6.088 ( 0.552 0.955 7.037) 7.123 6.120 ( -0.542 -0.939 6.354) 6.446 7.406 ( -0.110 -0.191 -10.610) 10.612 7.474 ( 0.503 0.871 -10.040) 10.090 7.491 ( -0.311 -0.539 -9.225) 9.246 7.933 ( 0.532 0.921 -0.620) 1.231 7.935 ( 0.285 0.494 -1.364) 1.479 7.954 ( -0.270 -0.468 1.182) 1.300 7.967 ( -0.396 -0.686 -3.582) 3.668 7.975 ( -0.450 -0.780 -5.854) 5.923 8.077 ( 0.247 0.428 -13.141) 13.150 8.414 ( 0.007 0.013 -3.666) 3.666 8.454 ( 0.488 0.845 -4.714) 4.814 8.480 ( -0.570 -0.987 -5.058) 5.185 8.587 ( 0.899 1.557 -1.293) 2.214 8.619 ( 0.168 0.290 -5.210) 5.221 8.643 ( -0.827 -1.432 -3.628) 3.988 9.361 ( -0.215 -0.373 12.619) 12.626 9.426 ( 0.551 0.955 10.641) 10.698 9.452 ( -0.416 -0.720 10.465) 10.498 10.387 ( -0.021 -0.037 -15.719) 15.719 10.411 ( 0.011 0.019 -14.589) 14.589 10.413 ( 0.008 0.014 -13.856) 13.857 10.882 ( -0.246 -0.426 -0.029) 0.493 10.884 ( -0.388 -0.673 0.536) 0.944 11.014 ( 0.596 1.032 2.313) 2.602 11.108 ( 0.357 0.618 -5.182) 5.231 11.115 ( -0.043 -0.074 -5.592) 5.593 11.128 ( -0.267 -0.463 -4.266) 4.299 12.451 ( -0.119 -0.206 12.588) 12.591 12.496 ( 0.106 0.183 11.302) 11.304 12.497 ( 0.006 0.010 11.114) 11.114 12.794 ( 0.066 0.113 0.517) 0.533 12.798 ( -0.094 -0.162 0.334) 0.383 12.856 ( 0.181 0.313 -1.741) 1.779 13.709 ( 0.202 0.350 6.061) 6.075 13.794 ( -0.027 -0.047 -5.493) 5.493 13.840 ( -0.207 -0.359 10.143) 10.152 13.869 ( -0.654 -1.132 10.885) 10.963 13.942 ( 0.687 1.191 -5.350) 5.524 13.989 ( -0.905 -1.567 -5.228) 5.533 14.315 ( -0.413 -0.715 10.535) 10.567 14.464 ( 0.473 0.820 12.670) 12.706 14.464 ( 0.539 0.934 14.017) 14.058 14.735 ( -0.077 -0.134 18.476) 18.477 14.745 ( -0.434 -0.752 19.225) 19.245 14.847 ( 0.282 0.489 22.940) 22.947 14.936 ( 0.522 0.905 -5.262) 5.365 14.956 ( 0.067 0.115 -5.806) 5.807 15.006 ( -1.024 -1.774 -6.697) 7.003 15.601 ( 0.450 0.780 5.202) 5.279 15.618 ( -0.014 -0.025 6.492) 6.492 15.635 ( -0.330 -0.572 7.603) 7.632 16.427 ( -0.263 -0.455 -2.887) 2.935 16.535 ( 0.389 0.673 -3.185) 3.279 16.553 ( -0.328 -0.568 -3.348) 3.411 16.861 ( 0.050 0.087 -12.621) 12.622 16.864 ( -0.026 -0.044 -13.133) 13.133 16.931 ( -0.096 -0.167 -16.065) 16.066 19.274 ( 0.570 0.987 12.711) 12.762 19.296 ( -0.556 -0.962 13.300) 13.347 19.318 ( -0.106 -0.184 12.746) 12.748 20.850 ( 0.258 0.446 -23.450) 23.456 20.869 ( -0.240 -0.415 -22.738) 22.743 20.869 ( -0.124 -0.215 -21.032) 21.034 21.812 ( 0.463 0.803 13.015) 13.048 21.831 ( -0.186 -0.323 12.558) 12.564 21.837 ( -0.304 -0.526 10.026) 10.045 22.207 ( 0.299 0.518 0.612) 0.856 22.212 ( 0.120 0.207 0.502) 0.556 22.272 ( -0.192 -0.333 0.393) 0.550 25.068 ( 1.794 3.108 26.387) 26.630 25.158 ( -0.952 -1.649 31.448) 31.505 25.174 ( -2.069 -3.583 33.438) 33.693 27.209 ( 0.869 1.505 -25.538) 25.597 27.349 ( 0.174 0.302 -23.018) 23.021 27.412 ( -1.295 -2.242 -21.736) 21.889 28.297 ( 0.070 0.122 14.117) 14.118 28.310 ( -0.392 -0.680 13.164) 13.187 28.432 ( 0.282 0.488 14.589) 14.600 28.887 ( 0.212 0.368 -2.601) 2.635 28.895 ( -0.094 -0.162 -2.370) 2.378 29.047 ( -0.069 -0.119 -3.839) 3.842 31.237 ( 0.860 1.490 -0.363) 1.758 31.289 ( -1.332 -2.307 -0.707) 2.756 31.667 ( 0.359 0.622 -11.711) 11.733 31.681 ( -0.303 -0.525 -11.264) 11.280 31.769 ( 0.403 0.699 -7.493) 7.537 31.909 ( 0.318 0.551 -10.349) 10.368 32.348 ( 0.046 0.079 11.776) 11.777 32.392 ( 0.096 0.166 13.502) 13.503 32.394 ( -0.118 -0.205 12.977) 12.979 32.992 ( 0.699 1.211 -4.430) 4.646 33.018 ( -0.255 -0.442 -3.752) 3.787 33.021 ( -0.418 -0.725 -4.057) 4.142 36.147 ( -0.122 -0.212 0.153) 0.288 36.154 ( 0.196 0.340 0.206) 0.443 36.265 ( 0.173 0.299 -0.493) 0.602 36.268 ( 0.357 0.618 -1.670) 1.816 36.366 ( -0.153 -0.265 0.411) 0.512 36.367 ( -0.206 -0.357 1.489) 1.545 36.707 ( 1.254 2.171 3.661) 4.437 36.769 ( -1.099 -1.903 4.239) 4.775 36.882 ( -0.513 -0.888 -0.109) 1.031 37.006 ( -0.186 -0.323 -3.077) 3.100 37.640 ( 2.306 3.994 -11.113) 12.032 37.740 ( -1.492 -2.585 -10.846) 11.249 ======================= Grid point 62 (13/19) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.000 0.000 15.214) 15.214 0.824 ( 0.000 0.000 15.214) 15.214 1.065 ( 0.000 -0.000 -6.124) 6.124 1.065 ( 0.000 -0.000 -6.124) 6.124 1.170 ( 0.000 0.000 3.157) 3.157 1.185 ( 0.000 0.000 1.354) 1.354 1.327 ( 0.000 0.000 0.957) 0.957 1.327 ( 0.000 0.000 0.957) 0.957 1.371 ( 0.000 0.000 4.276) 4.276 1.386 ( 0.000 0.000 -4.597) 4.597 1.386 ( 0.000 0.000 -4.597) 4.597 1.439 ( 0.000 -0.000 -3.706) 3.706 1.536 ( -0.000 0.000 3.637) 3.637 1.536 ( 0.000 0.000 3.637) 3.637 1.586 ( 0.000 0.000 4.231) 4.231 1.619 ( 0.000 0.000 -0.444) 0.444 1.620 ( 0.000 0.000 -3.100) 3.100 1.620 ( 0.000 0.000 -3.100) 3.100 1.675 ( -0.000 0.000 2.695) 2.695 1.675 ( 0.000 -0.000 2.695) 2.695 1.720 ( 0.000 -0.000 -0.742) 0.742 1.720 ( 0.000 -0.000 -0.742) 0.742 1.755 ( 0.000 0.000 0.932) 0.932 1.819 ( 0.000 0.000 -2.547) 2.547 2.007 ( 0.000 0.000 5.550) 5.550 2.049 ( 0.000 -0.000 1.390) 1.390 2.049 ( 0.000 0.000 1.390) 1.390 2.125 ( 0.000 0.000 -4.970) 4.970 2.125 ( 0.000 0.000 -4.970) 4.970 2.197 ( 0.000 0.000 -10.975) 10.975 2.311 ( 0.000 -0.000 5.029) 5.029 2.311 ( 0.000 0.000 5.029) 5.029 2.443 ( 0.000 0.000 -6.085) 6.085 2.443 ( 0.000 0.000 -6.085) 6.085 2.486 ( 0.000 0.000 5.733) 5.733 2.600 ( 0.000 0.000 -5.198) 5.198 2.735 ( 0.000 0.000 9.094) 9.094 2.811 ( 0.000 -0.000 9.774) 9.774 2.811 ( 0.000 -0.000 9.774) 9.774 2.915 ( 0.000 -0.000 -6.920) 6.920 2.917 ( 0.000 0.000 0.985) 0.985 2.917 ( 0.000 0.000 0.985) 0.985 2.987 ( 0.000 -0.000 -0.375) 0.375 2.987 ( 0.000 -0.000 -0.375) 0.375 3.037 ( 0.000 -0.000 -1.831) 1.831 3.037 ( 0.000 0.000 -1.831) 1.831 3.224 ( 0.000 -0.000 7.695) 7.695 3.341 ( 0.000 0.000 -3.271) 3.271 3.468 ( 0.000 -0.000 13.521) 13.521 3.468 ( 0.000 -0.000 13.521) 13.521 3.572 ( 0.000 0.000 5.376) 5.376 3.623 ( -0.000 0.000 -1.862) 1.862 3.623 ( 0.000 0.000 -1.862) 1.862 3.652 ( 0.000 0.000 -0.228) 0.228 3.927 ( 0.000 0.000 3.670) 3.670 3.927 ( -0.000 0.000 3.670) 3.670 4.024 ( 0.000 0.000 4.816) 4.816 4.051 ( 0.000 0.000 -4.518) 4.518 4.051 ( 0.000 0.000 -4.518) 4.518 4.117 ( 0.000 0.000 -1.728) 1.728 4.560 ( 0.000 0.000 1.053) 1.053 4.560 ( 0.000 0.000 1.053) 1.053 4.592 ( 0.000 0.000 -1.669) 1.669 4.592 ( 0.000 -0.000 -1.669) 1.669 4.760 ( 0.000 0.000 14.032) 14.032 5.033 ( 0.000 0.000 -9.132) 9.132 6.341 ( 0.000 0.000 22.731) 22.731 6.341 ( 0.000 0.000 22.731) 22.731 6.460 ( 0.000 0.000 16.606) 16.606 6.964 ( 0.000 0.000 -30.384) 30.384 6.964 ( 0.000 0.000 -30.384) 30.384 6.986 ( 0.000 0.000 -28.550) 28.550 7.885 ( 0.000 0.000 1.798) 1.798 7.885 ( 0.000 -0.000 1.798) 1.798 7.934 ( 0.000 0.000 2.557) 2.557 7.952 ( 0.000 -0.000 -3.077) 3.077 7.952 ( 0.000 -0.000 -3.077) 3.077 7.978 ( 0.000 0.000 0.262) 0.262 8.376 ( 0.000 0.000 1.850) 1.850 8.376 ( 0.000 0.000 1.850) 1.850 8.459 ( 0.000 0.000 -4.659) 4.659 8.459 ( 0.000 0.000 -4.659) 4.659 8.504 ( 0.000 -0.000 -1.749) 1.749 8.545 ( 0.000 0.000 -4.281) 4.281 9.666 ( 0.000 -0.000 15.079) 15.079 9.666 ( 0.000 0.000 15.079) 15.079 9.784 ( 0.000 0.000 14.369) 14.369 10.020 ( 0.000 0.000 -16.992) 16.992 10.020 ( 0.000 -0.000 -16.992) 16.992 10.108 ( 0.000 0.000 -15.105) 15.105 10.956 ( 0.000 -0.000 1.902) 1.902 10.956 ( 0.000 0.000 1.902) 1.902 10.997 ( 0.000 0.000 0.795) 0.795 11.014 ( 0.000 -0.000 -3.505) 3.505 11.014 ( 0.000 -0.000 -3.505) 3.505 11.035 ( 0.000 0.000 -2.791) 2.791 12.700 ( 0.000 0.000 6.939) 6.939 12.708 ( 0.000 0.000 7.550) 7.550 12.708 ( 0.000 0.000 7.550) 7.550 12.783 ( 0.000 0.000 -1.330) 1.330 12.804 ( 0.000 0.000 -1.674) 1.674 12.804 ( 0.000 0.000 -1.674) 1.674 13.741 ( -0.000 0.000 -0.082) 0.082 13.741 ( 0.000 0.000 -0.082) 0.082 13.765 ( 0.000 0.000 -0.772) 0.772 13.765 ( -0.000 0.000 -0.772) 0.772 14.062 ( 0.000 0.000 4.979) 4.979 14.278 ( 0.000 0.000 -13.619) 13.619 14.579 ( 0.000 -0.000 9.605) 9.605 14.579 ( 0.000 0.000 9.605) 9.605 14.772 ( 0.000 0.000 -7.991) 7.991 14.772 ( 0.000 0.000 -7.991) 7.991 14.853 ( 0.000 0.000 18.667) 18.667 15.189 ( 0.000 0.000 -9.852) 9.852 15.302 ( 0.000 0.000 23.836) 23.836 15.302 ( 0.000 0.000 23.836) 23.836 15.403 ( 0.000 0.000 25.734) 25.734 15.635 ( -0.000 0.000 -3.998) 3.998 15.635 ( 0.000 0.000 -3.998) 3.998 15.879 ( 0.000 0.000 -16.033) 16.033 16.405 ( -0.000 0.000 -0.823) 0.823 16.405 ( 0.000 0.000 -0.823) 0.823 16.506 ( 0.000 0.000 -1.697) 1.697 16.526 ( -0.000 0.000 -13.109) 13.109 16.526 ( 0.000 -0.000 -13.109) 13.109 16.574 ( 0.000 0.000 -9.580) 9.580 19.711 ( 0.000 0.000 23.921) 23.921 19.711 ( 0.000 0.000 23.921) 23.921 19.929 ( 0.000 0.000 22.616) 22.616 20.282 ( 0.000 0.000 -26.665) 26.665 20.282 ( -0.000 0.000 -26.665) 26.665 20.450 ( 0.000 0.000 -24.091) 24.091 22.000 ( 0.000 0.000 8.653) 8.653 22.000 ( 0.000 0.000 8.653) 8.653 22.123 ( 0.000 0.000 7.356) 7.356 22.132 ( 0.000 0.000 -3.374) 3.374 22.132 ( 0.000 0.000 -3.374) 3.374 22.230 ( 0.000 0.000 -2.528) 2.528 25.678 ( 0.000 0.000 34.897) 34.897 25.678 ( 0.000 0.000 34.897) 34.897 26.462 ( 0.000 0.000 -34.830) 34.830 26.462 ( 0.000 0.000 -34.830) 34.830 27.401 ( 0.000 0.000 6.123) 6.123 27.562 ( 0.000 0.000 -8.438) 8.438 28.602 ( -0.000 -0.000 11.798) 11.798 28.602 ( 0.000 0.000 11.798) 11.798 28.654 ( 0.000 0.000 8.984) 8.984 28.803 ( 0.000 -0.000 -6.509) 6.509 28.803 ( 0.000 -0.000 -6.509) 6.509 28.819 ( 0.000 0.000 -5.871) 5.871 31.315 ( 0.000 0.000 3.003) 3.003 31.362 ( 0.000 -0.000 2.826) 2.826 31.362 ( 0.000 -0.000 2.826) 2.826 31.439 ( 0.000 0.000 -8.453) 8.453 31.473 ( 0.000 0.000 -7.437) 7.437 31.473 ( 0.000 0.000 -7.437) 7.437 32.604 ( 0.000 0.000 11.401) 11.401 32.604 ( -0.000 -0.000 11.401) 11.401 32.742 ( 0.000 0.000 13.218) 13.218 32.822 ( 0.000 0.000 -8.298) 8.298 32.822 ( 0.000 0.000 -8.298) 8.298 32.997 ( 0.000 0.000 -9.748) 9.748 36.155 ( -0.000 0.000 0.220) 0.220 36.155 ( 0.000 0.000 0.220) 0.220 36.159 ( 0.000 -0.000 -0.104) 0.104 36.159 ( 0.000 0.000 -0.104) 0.104 36.414 ( 0.000 0.000 2.311) 2.311 36.465 ( 0.000 0.000 -2.113) 2.113 36.750 ( 0.000 0.000 3.298) 3.298 36.750 ( 0.000 0.000 3.298) 3.298 36.831 ( 0.000 0.000 -3.932) 3.932 36.831 ( 0.000 0.000 -3.932) 3.932 37.305 ( 0.000 0.000 10.938) 10.938 37.571 ( 0.000 0.000 -12.436) 12.436 ======================= Grid point 63 (14/19) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -3.352 -2.752 13.010) 13.714 0.825 ( 1.008 -1.006 10.037) 10.137 1.014 ( -5.020 -1.022 -6.785) 8.502 1.037 ( -2.810 -1.169 -7.843) 8.413 1.150 ( -2.845 -0.179 2.231) 3.620 1.164 ( -1.866 -0.250 1.009) 2.136 1.239 ( -5.146 -2.639 1.162) 5.899 1.271 ( -4.962 -3.123 -1.153) 5.975 1.339 ( -0.649 -0.921 0.587) 1.270 1.355 ( 0.971 -0.525 0.541) 1.229 1.403 ( 0.633 -1.548 -1.758) 2.427 1.461 ( -1.761 0.552 -3.350) 3.825 1.520 ( -0.844 1.733 5.601) 5.923 1.535 ( -1.924 0.101 1.963) 2.751 1.573 ( -2.012 -0.406 0.482) 2.108 1.577 ( 1.123 -1.275 4.409) 4.725 1.613 ( 0.001 -3.072 -1.350) 3.356 1.644 ( -0.219 -0.733 0.737) 1.063 1.658 ( -0.417 0.972 0.019) 1.058 1.692 ( -1.305 -1.192 -0.356) 1.803 1.701 ( 0.024 1.058 1.592) 1.912 1.723 ( -0.199 0.385 -0.556) 0.705 1.749 ( 1.054 -0.990 -0.804) 1.654 1.798 ( -0.702 0.007 -3.557) 3.626 1.992 ( -0.712 -0.590 2.478) 2.645 2.047 ( 0.273 -1.321 -1.776) 2.230 2.088 ( -0.553 1.308 -1.055) 1.769 2.116 ( 0.226 2.416 -0.141) 2.430 2.151 ( 0.070 2.632 -3.529) 4.403 2.218 ( 2.633 -0.324 -5.071) 5.723 2.288 ( -1.490 -0.078 4.544) 4.782 2.351 ( 1.111 0.469 1.399) 1.847 2.428 ( 0.509 -1.635 -3.097) 3.539 2.453 ( 1.611 -1.565 -5.335) 5.789 2.491 ( 1.230 -0.807 3.558) 3.850 2.588 ( -0.336 1.655 -4.560) 4.863 2.739 ( 0.257 0.172 8.039) 8.045 2.775 ( 0.349 -1.732 8.438) 8.621 2.846 ( -2.755 3.108 3.746) 5.593 2.889 ( -0.118 -0.144 -0.664) 0.689 2.938 ( 1.786 0.661 1.920) 2.704 2.966 ( 1.157 1.204 2.118) 2.697 2.988 ( 0.800 -0.063 -0.248) 0.840 3.025 ( 3.697 -0.940 -1.414) 4.069 3.042 ( 1.647 0.313 -1.109) 2.010 3.078 ( 2.460 3.401 -1.690) 4.525 3.218 ( -0.386 -1.093 7.906) 7.991 3.338 ( -1.136 0.649 -3.156) 3.416 3.426 ( -3.195 1.466 11.705) 12.222 3.492 ( -2.478 -1.250 8.627) 9.062 3.535 ( -1.438 -2.661 5.200) 6.016 3.565 ( 1.870 -2.825 6.126) 7.001 3.637 ( -0.124 0.502 -1.227) 1.332 3.683 ( 1.597 1.798 -1.567) 2.871 3.933 ( -0.092 0.942 3.785) 3.902 3.974 ( 1.451 1.594 -0.598) 2.237 3.998 ( 0.272 -2.058 2.069) 2.931 4.047 ( -0.471 1.568 -1.599) 2.289 4.080 ( 1.424 -1.322 -1.834) 2.672 4.131 ( 0.648 1.781 -2.357) 3.024 4.558 ( -0.327 0.388 1.423) 1.511 4.564 ( -0.393 0.170 1.697) 1.750 4.578 ( 0.263 -0.863 0.874) 1.256 4.598 ( 0.138 0.828 -1.449) 1.674 4.805 ( 3.425 1.557 8.644) 9.428 5.019 ( -1.034 -0.807 -7.937) 8.045 6.340 ( -0.068 0.188 22.721) 22.722 6.348 ( 0.615 0.053 22.083) 22.092 6.439 ( -1.539 -0.953 17.447) 17.541 6.956 ( -0.301 0.040 -29.374) 29.376 6.970 ( 0.268 -0.349 -30.380) 30.383 6.988 ( -0.002 0.435 -29.740) 29.743 7.876 ( -0.314 -0.660 1.875) 2.013 7.885 ( -0.239 0.099 0.678) 0.726 7.913 ( -0.800 -0.565 -0.625) 1.162 7.944 ( -0.045 -0.830 -2.735) 2.859 7.990 ( 1.701 1.705 0.590) 2.480 8.003 ( 1.458 1.307 0.554) 2.034 8.380 ( 0.143 -0.014 0.945) 0.956 8.385 ( 0.557 0.480 1.655) 1.811 8.440 ( -1.140 -0.619 -2.494) 2.811 8.461 ( 0.608 0.139 -3.925) 3.974 8.516 ( 0.503 0.443 -3.041) 3.114 8.552 ( 0.505 0.183 -4.631) 4.662 9.670 ( 0.275 0.294 15.084) 15.089 9.674 ( 0.723 0.319 14.806) 14.827 9.770 ( -1.050 -0.657 14.014) 14.069 10.022 ( 0.038 0.362 -16.761) 16.765 10.031 ( 0.870 0.238 -16.534) 16.558 10.101 ( -0.544 -0.317 -15.071) 15.084 10.932 ( -1.113 -0.411 1.922) 2.259 10.956 ( -1.507 0.556 1.433) 2.153 10.996 ( 0.653 -1.007 -1.533) 1.947 11.001 ( -0.370 -0.330 -2.253) 2.307 11.019 ( 0.689 -1.038 -2.019) 2.373 11.049 ( 0.335 1.337 -2.715) 3.045 12.695 ( -0.437 -0.083 6.868) 6.882 12.700 ( -0.195 -0.279 6.679) 6.688 12.711 ( -0.193 0.214 7.163) 7.169 12.789 ( 0.561 0.131 -0.575) 0.814 12.799 ( 0.018 -0.301 -1.712) 1.738 12.811 ( 0.256 0.282 -1.309) 1.363 13.743 ( 0.250 -0.286 -0.154) 0.410 13.758 ( 0.001 1.153 -0.108) 1.158 13.769 ( 1.750 1.433 -0.044) 2.262 13.803 ( 3.052 0.597 -1.105) 3.300 14.042 ( -1.789 -0.744 4.184) 4.611 14.214 ( -5.177 -2.792 -9.525) 11.194 14.585 ( 0.809 -0.032 9.928) 9.961 14.606 ( 1.749 1.149 8.185) 8.449 14.771 ( 0.077 -0.197 -5.356) 5.360 14.785 ( 0.369 0.521 -6.257) 6.289 14.811 ( -2.697 -1.821 13.168) 13.564 15.090 ( -7.437 -4.527 -6.993) 11.167 15.277 ( -0.703 -1.077 23.539) 23.574 15.319 ( -0.429 1.315 23.625) 23.666 15.392 ( -0.125 -1.084 24.928) 24.952 15.618 ( -0.955 0.149 -5.092) 5.183 15.654 ( 1.225 -0.076 -3.700) 3.898 15.805 ( -4.546 -2.249 -9.656) 10.907 16.394 ( -1.144 0.827 -1.288) 1.910 16.426 ( 1.562 -0.357 -1.632) 2.287 16.487 ( -1.239 -0.011 -5.430) 5.570 16.526 ( 0.851 -1.155 -12.601) 12.683 16.551 ( 0.821 1.268 -10.447) 10.556 16.579 ( 0.308 0.234 -9.610) 9.618 19.698 ( -0.565 -0.612 24.180) 24.195 19.720 ( 0.184 0.282 23.514) 23.516 19.849 ( -5.150 -2.832 23.599) 24.320 20.280 ( -0.354 0.332 -26.877) 26.882 20.297 ( 1.042 0.094 -26.050) 26.071 20.414 ( -2.575 -1.592 -24.869) 25.053 22.006 ( 0.187 0.853 8.048) 8.095 22.021 ( 1.455 0.293 8.616) 8.743 22.099 ( -0.723 -0.839 4.879) 5.003 22.152 ( 1.254 0.487 -1.383) 1.929 22.165 ( 1.601 1.007 -2.471) 3.112 22.233 ( 0.310 0.548 -2.688) 2.761 25.687 ( 1.692 0.099 35.323) 35.364 25.728 ( 3.432 2.774 35.450) 35.724 26.472 ( 1.016 0.885 -34.037) 34.064 26.506 ( 2.889 1.675 -33.056) 33.225 26.931 ( -29.975 -17.343 23.969) 42.116 27.362 ( -14.929 -8.757 -16.145) 23.669 28.593 ( -0.420 0.072 11.373) 11.381 28.604 ( -0.734 0.577 11.093) 11.132 28.677 ( 2.082 -0.032 10.833) 11.031 28.787 ( -0.329 -0.332 -6.446) 6.463 28.801 ( 0.334 -1.060 -6.425) 6.521 28.885 ( 2.326 2.553 -7.758) 8.492 31.277 ( -1.694 -0.972 2.547) 3.209 31.333 ( -1.559 -1.413 0.198) 2.114 31.439 ( 0.760 -0.021 -6.155) 6.202 31.474 ( 0.835 1.361 -6.615) 6.805 31.530 ( 7.783 5.700 -3.870) 10.394 31.546 ( 4.779 1.672 -4.791) 6.971 32.602 ( 0.003 0.478 11.187) 11.198 32.622 ( 1.156 0.308 11.077) 11.142 32.715 ( -1.775 -0.996 10.641) 10.834 32.823 ( 0.799 -0.693 -8.002) 8.072 32.849 ( 1.199 1.709 -6.364) 6.698 32.972 ( -1.814 -0.984 -8.573) 8.818 36.151 ( -0.329 -0.118 0.163) 0.385 36.155 ( -0.256 -0.136 -0.156) 0.329 36.189 ( 2.491 1.201 0.638) 2.838 36.207 ( 2.976 1.844 -0.964) 3.631 36.400 ( -0.984 -0.520 1.409) 1.795 36.424 ( -2.197 -1.343 -0.573) 2.638 36.762 ( 0.629 0.592 3.958) 4.051 36.801 ( 2.713 1.543 1.315) 3.386 36.850 ( 1.243 0.913 -2.191) 2.680 36.905 ( 5.218 2.709 -6.140) 8.501 37.316 ( 1.389 0.815 8.092) 8.251 37.555 ( -1.291 -0.783 -12.278) 12.370 ======================= Grid point 64 (15/19) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -0.701 -1.703 8.079) 8.286 0.837 ( -3.430 1.109 -0.818) 3.696 0.877 ( -1.106 -4.932 -1.614) 5.306 0.967 ( -3.799 -0.202 -7.019) 7.984 1.097 ( -2.443 1.324 -1.050) 2.970 1.110 ( -2.929 0.544 -1.625) 3.394 1.186 ( -0.336 -1.508 1.746) 2.331 1.201 ( 0.380 -0.853 1.232) 1.546 1.335 ( 0.064 0.453 2.026) 2.077 1.377 ( 0.371 0.305 -0.764) 0.902 1.405 ( 0.591 0.418 1.151) 1.360 1.426 ( -1.927 0.640 -0.170) 2.037 1.464 ( -2.169 -2.242 2.734) 4.148 1.503 ( -2.120 -0.062 -0.875) 2.294 1.524 ( -1.134 -1.821 2.757) 3.493 1.568 ( -0.558 -1.047 2.495) 2.763 1.604 ( 1.056 -1.133 -2.024) 2.549 1.627 ( -1.987 0.554 -2.404) 3.168 1.660 ( -0.058 1.658 0.159) 1.667 1.680 ( 0.315 -1.385 -0.810) 1.635 1.700 ( -0.221 -0.066 -0.045) 0.235 1.709 ( -1.028 0.357 -0.623) 1.254 1.774 ( 1.435 0.932 0.370) 1.751 1.809 ( 0.940 -0.753 -2.372) 2.660 1.988 ( 0.584 0.167 1.453) 1.575 2.024 ( -0.584 -2.291 -1.409) 2.752 2.093 ( -0.986 3.404 1.251) 3.758 2.119 ( -0.538 0.662 -1.741) 1.938 2.205 ( 1.599 1.436 -0.370) 2.181 2.233 ( -0.794 0.548 -2.493) 2.674 2.265 ( -1.386 1.676 2.900) 3.625 2.346 ( 0.495 -4.025 -3.236) 5.188 2.416 ( 2.587 -3.769 0.936) 4.666 2.487 ( 0.994 0.940 -4.479) 4.683 2.522 ( 2.651 -0.585 4.025) 4.855 2.602 ( -1.192 1.366 -2.611) 3.179 2.744 ( -0.077 0.580 8.462) 8.482 2.777 ( 0.365 -0.252 5.870) 5.887 2.825 ( -0.989 0.883 2.886) 3.176 2.895 ( 0.473 0.023 -2.264) 2.313 2.968 ( 0.457 2.401 0.182) 2.451 2.977 ( 0.812 -0.520 -0.948) 1.352 3.014 ( -0.017 0.499 1.134) 1.240 3.066 ( 2.950 0.152 -2.090) 3.619 3.110 ( 2.125 1.702 4.567) 5.318 3.149 ( 2.316 -0.704 3.430) 4.198 3.184 ( -0.946 -1.045 6.074) 6.236 3.285 ( -4.931 0.264 -0.776) 4.998 3.391 ( -1.920 1.252 6.313) 6.716 3.413 ( -2.790 0.299 4.281) 5.119 3.526 ( 1.606 -1.607 5.809) 6.237 3.602 ( 3.557 -2.179 7.788) 8.835 3.633 ( 0.617 -2.545 0.036) 2.619 3.720 ( -0.366 2.883 -1.536) 3.287 3.938 ( -0.089 0.632 4.202) 4.250 3.963 ( -1.429 0.410 1.726) 2.278 4.018 ( 1.552 -0.617 -1.045) 1.970 4.052 ( -0.472 -0.292 -2.355) 2.419 4.080 ( 0.488 -0.378 0.734) 0.959 4.157 ( -0.198 1.843 -2.380) 3.017 4.546 ( -0.792 0.291 3.920) 4.010 4.564 ( -0.357 0.998 1.706) 2.008 4.587 ( 1.150 -1.083 0.914) 1.825 4.608 ( -0.143 0.856 -1.230) 1.505 4.880 ( 2.812 0.988 2.678) 4.007 4.986 ( -1.221 -1.174 -5.284) 5.549 6.341 ( -0.057 0.147 22.647) 22.648 6.365 ( 1.091 0.302 20.895) 20.925 6.400 ( -1.432 -1.095 18.701) 18.788 6.956 ( 0.072 0.168 -28.808) 28.809 6.967 ( -0.043 -0.424 -29.381) 29.384 6.992 ( -0.172 0.556 -31.551) 31.557 7.866 ( -0.002 -0.637 1.253) 1.406 7.883 ( -0.110 0.075 -0.138) 0.192 7.899 ( -0.234 -0.402 -1.022) 1.123 7.937 ( 0.183 -0.756 -2.645) 2.757 8.027 ( 0.611 1.241 1.863) 2.320 8.034 ( 0.367 1.072 1.501) 1.881 8.375 ( -0.218 -0.232 -0.435) 0.539 8.395 ( 0.171 0.091 -1.429) 1.442 8.423 ( -0.343 -0.060 2.413) 2.438 8.487 ( 1.419 0.680 -3.336) 3.688 8.518 ( -0.512 -0.181 -3.313) 3.358 8.560 ( 0.284 -0.040 -5.162) 5.170 9.677 ( 0.089 0.255 15.040) 15.042 9.695 ( 1.000 0.487 14.434) 14.476 9.741 ( -1.117 -0.779 13.688) 13.755 10.026 ( -0.041 0.325 -16.594) 16.597 10.051 ( 0.886 0.361 -15.680) 15.709 10.085 ( -0.693 -0.427 -15.108) 15.130 10.915 ( -0.751 0.369 1.930) 2.104 10.935 ( -1.328 0.844 1.335) 2.064 10.991 ( 0.097 -0.503 -3.880) 3.914 10.996 ( 0.520 -1.459 -2.692) 3.106 11.024 ( 1.096 -1.306 0.516) 1.781 11.064 ( -0.300 1.340 -2.486) 2.840 12.688 ( -0.309 0.115 6.692) 6.700 12.696 ( -0.069 -0.020 5.636) 5.636 12.708 ( -0.282 0.197 6.894) 6.903 12.795 ( 0.249 -0.416 -1.526) 1.601 12.801 ( 0.346 0.025 -0.020) 0.348 12.816 ( 0.114 0.016 -0.966) 0.972 13.744 ( 0.286 -0.339 0.049) 0.446 13.767 ( -0.335 1.180 -0.410) 1.293 13.829 ( 2.382 1.426 0.893) 2.916 13.879 ( 3.821 1.140 -1.617) 4.303 13.999 ( -1.652 0.077 2.097) 2.671 14.074 ( -5.987 -3.363 -2.780) 7.408 14.604 ( 0.525 1.066 11.494) 11.555 14.647 ( 2.352 -0.140 7.887) 8.232 14.707 ( -3.021 -3.055 11.054) 11.859 14.798 ( 0.404 0.349 -5.447) 5.473 14.810 ( 1.437 1.277 -5.829) 6.138 14.919 ( -5.598 -3.307 -6.363) 9.097 15.261 ( -0.126 -0.567 23.249) 23.256 15.316 ( -1.095 1.264 23.732) 23.791 15.387 ( 0.818 -1.351 24.258) 24.309 15.606 ( -0.674 0.560 -6.096) 6.159 15.673 ( 1.269 -0.768 -5.193) 5.401 15.733 ( -2.132 -0.052 -3.786) 4.345 16.384 ( -1.057 1.187 -1.475) 2.168 16.447 ( 1.096 -0.193 -2.482) 2.720 16.468 ( -0.833 -0.172 -5.698) 5.762 16.528 ( 0.808 -1.306 -12.717) 12.810 16.573 ( 0.446 0.832 -9.908) 9.953 16.583 ( -0.249 0.142 -9.759) 9.763 19.682 ( -0.092 -1.061 24.646) 24.669 19.726 ( 0.073 0.573 23.131) 23.138 19.759 ( -2.441 -0.744 23.756) 23.892 20.277 ( -0.259 0.346 -27.260) 27.264 20.313 ( 0.793 -0.041 -26.019) 26.031 20.357 ( -1.685 -1.257 -25.577) 25.663 22.017 ( 0.061 0.782 7.095) 7.138 22.035 ( -0.166 0.100 6.500) 6.503 22.093 ( 0.663 -0.570 8.763) 8.807 22.172 ( 0.867 -0.360 -1.722) 1.961 22.187 ( 0.425 -0.218 -1.866) 1.927 22.253 ( 0.251 1.460 -3.727) 4.011 25.717 ( 1.291 -0.230 35.846) 35.870 25.879 ( 9.504 5.976 37.065) 38.728 26.249 ( -20.197 -10.986 34.473) 41.437 26.515 ( 0.060 1.331 -33.382) 33.409 26.685 ( 8.200 3.945 -30.099) 31.444 26.992 ( -14.475 -8.947 -26.839) 31.779 28.588 ( -0.459 0.430 10.689) 10.708 28.597 ( -0.743 0.804 11.256) 11.309 28.705 ( 1.456 -0.989 11.827) 11.957 28.780 ( 0.098 -0.514 -6.333) 6.354 28.796 ( 0.317 -0.856 -6.499) 6.563 28.926 ( 0.211 1.455 -7.806) 7.943 31.244 ( -0.835 -0.552 2.282) 2.492 31.301 ( -0.732 -0.525 -1.308) 1.588 31.451 ( 0.543 -0.152 -4.911) 4.943 31.487 ( 0.039 0.518 -6.605) 6.626 31.625 ( 2.571 0.198 -2.019) 3.275 31.678 ( 2.750 3.057 -6.863) 8.001 32.609 ( -0.015 0.631 10.957) 10.975 32.647 ( 1.258 0.398 10.519) 10.602 32.676 ( -1.419 -0.927 10.141) 10.281 32.830 ( 0.685 -0.688 -8.047) 8.105 32.887 ( 1.315 1.460 -6.380) 6.676 32.928 ( -1.939 -0.807 -7.224) 7.523 36.146 ( -0.075 -0.107 0.016) 0.132 36.148 ( -0.272 -0.100 -0.187) 0.344 36.240 ( 1.591 0.809 0.526) 1.861 36.257 ( 1.019 0.532 -0.761) 1.378 36.379 ( -0.692 -0.354 0.676) 1.030 36.390 ( -0.642 -0.316 -0.086) 0.720 36.776 ( 0.285 0.415 4.636) 4.664 36.855 ( 1.285 0.599 -1.924) 2.390 36.888 ( 1.992 1.312 3.358) 4.119 36.963 ( -0.243 -0.141 -2.819) 2.833 37.377 ( 2.979 1.664 -1.267) 3.640 37.515 ( -1.797 -1.132 -11.284) 11.482 ======================= Grid point 68 (16/19) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -1.585 -2.745 5.220) 6.107 0.773 ( -1.487 -2.575 5.699) 6.429 0.980 ( -1.990 -3.446 -3.639) 5.392 1.010 ( -0.307 -0.532 -7.136) 7.162 1.129 ( -1.553 -2.690 -3.106) 4.392 1.131 ( -1.234 -2.137 -2.195) 3.303 1.177 ( -1.290 -2.234 4.759) 5.413 1.185 ( -1.450 -2.512 1.281) 3.171 1.353 ( 0.300 0.520 1.111) 1.263 1.357 ( 0.671 1.162 1.069) 1.716 1.398 ( 0.526 0.912 -1.279) 1.656 1.425 ( -2.487 -4.308 -1.669) 5.247 1.494 ( -2.007 -3.477 0.867) 4.107 1.499 ( -1.716 -2.973 -0.110) 3.434 1.533 ( 0.098 0.169 0.342) 0.394 1.538 ( -1.702 -2.948 3.374) 4.793 1.637 ( 0.368 0.637 2.435) 2.543 1.642 ( -0.652 -1.130 -1.719) 2.158 1.664 ( 0.822 1.424 -1.058) 1.955 1.679 ( -0.055 -0.095 1.637) 1.641 1.709 ( 0.758 1.313 0.086) 1.519 1.724 ( 0.387 0.670 0.197) 0.798 1.749 ( 0.223 0.387 -0.381) 0.587 1.784 ( -0.542 -0.939 -3.064) 3.250 1.978 ( -0.671 -1.162 1.848) 2.284 2.021 ( -0.967 -1.675 -3.174) 3.717 2.125 ( 2.005 3.473 -2.881) 4.938 2.139 ( -2.069 -3.584 -2.840) 5.019 2.192 ( 1.377 2.386 1.738) 3.257 2.236 ( 1.410 2.442 -1.050) 3.009 2.299 ( 0.170 0.295 0.278) 0.440 2.346 ( -2.460 -4.261 -1.761) 5.226 2.362 ( 0.346 0.600 1.285) 1.460 2.460 ( 1.605 2.779 2.439) 4.031 2.513 ( 1.633 2.829 1.386) 3.549 2.626 ( 0.485 0.839 -3.865) 3.984 2.755 ( 0.552 0.956 6.218) 6.315 2.761 ( 0.304 0.526 9.779) 9.798 2.863 ( -1.788 -3.096 2.892) 4.599 2.868 ( -0.177 -0.306 -2.705) 2.728 2.914 ( -0.588 -1.019 -0.421) 1.249 3.006 ( 0.496 0.859 -0.382) 1.063 3.012 ( 0.939 1.626 -1.115) 2.183 3.055 ( 0.587 1.016 -1.782) 2.133 3.061 ( 2.349 4.069 5.740) 7.418 3.147 ( 1.148 1.989 1.274) 2.626 3.193 ( -0.054 -0.094 6.108) 6.109 3.333 ( -1.325 -2.296 -2.280) 3.497 3.441 ( -1.237 -2.142 4.794) 5.394 3.444 ( -1.042 -1.805 2.698) 3.410 3.496 ( 0.778 1.348 11.156) 11.264 3.541 ( 0.083 0.145 9.952) 9.953 3.611 ( -1.132 -1.961 -1.869) 2.936 3.738 ( 1.451 2.512 -0.569) 2.956 3.948 ( 0.101 0.175 5.029) 5.033 3.954 ( -0.833 -1.442 2.004) 2.606 4.019 ( 1.008 1.746 -2.953) 3.575 4.059 ( -0.007 -0.012 -1.278) 1.278 4.070 ( 0.079 0.136 0.009) 0.158 4.167 ( 0.888 1.538 -2.834) 3.345 4.557 ( -0.408 -0.706 2.305) 2.445 4.560 ( -0.233 -0.404 1.394) 1.470 4.575 ( 0.379 0.657 1.393) 1.586 4.619 ( 0.566 0.980 -0.976) 1.494 4.858 ( 1.895 3.281 4.318) 5.745 4.991 ( -1.113 -1.928 -5.621) 6.046 6.349 ( 0.283 0.490 21.219) 21.226 6.349 ( 0.168 0.291 22.338) 22.341 6.408 ( -1.081 -1.872 18.451) 18.577 6.957 ( 0.042 0.072 -28.742) 28.743 6.964 ( -0.113 -0.195 -29.049) 29.050 6.997 ( 0.188 0.326 -31.766) 31.768 7.863 ( -0.335 -0.581 2.252) 2.350 7.884 ( -0.003 -0.005 -0.500) 0.500 7.899 ( -0.369 -0.639 -0.309) 0.800 7.927 ( -0.439 -0.761 -2.722) 2.861 8.029 ( 1.043 1.806 1.212) 2.412 8.037 ( 0.904 1.566 0.758) 1.961 8.377 ( -0.148 -0.256 -0.563) 0.636 8.391 ( -0.093 -0.161 -0.241) 0.304 8.426 ( -0.202 -0.350 1.840) 1.884 8.480 ( 0.963 1.667 -3.510) 4.003 8.526 ( 0.170 0.295 -3.822) 3.837 8.553 ( -0.128 -0.222 -4.914) 4.921 9.681 ( 0.297 0.514 14.828) 14.840 9.685 ( 0.511 0.886 14.586) 14.622 9.747 ( -0.848 -1.469 13.735) 13.840 10.031 ( 0.184 0.319 -16.960) 16.964 10.042 ( 0.540 0.935 -15.550) 15.587 10.089 ( -0.478 -0.828 -14.995) 15.026 10.926 ( -0.059 -0.102 2.051) 2.055 10.964 ( -0.233 -0.404 0.148) 0.490 10.969 ( -0.491 -0.850 -0.470) 1.088 10.996 ( -0.352 -0.610 -2.176) 2.287 10.999 ( -0.179 -0.311 -2.617) 2.642 11.073 ( 0.524 0.907 -1.977) 2.237 12.694 ( -0.013 -0.023 6.337) 6.337 12.695 ( -0.044 -0.075 5.978) 5.979 12.712 ( -0.108 -0.187 7.642) 7.645 12.790 ( -0.084 -0.145 -2.095) 2.102 12.798 ( 0.213 0.370 -0.674) 0.797 12.815 ( 0.004 0.006 -0.330) 0.330 13.742 ( 0.099 0.172 -1.024) 1.043 13.799 ( 1.141 1.977 0.785) 2.414 13.805 ( 1.280 2.218 0.367) 2.587 13.832 ( 1.484 2.570 -1.074) 3.156 14.016 ( -0.964 -1.670 2.605) 3.241 14.115 ( -3.698 -6.405 -5.235) 9.061 14.594 ( 0.580 1.004 10.546) 10.610 14.630 ( 0.535 0.927 8.513) 8.580 14.721 ( -2.513 -4.352 12.343) 13.327 14.797 ( 0.464 0.804 -3.899) 4.008 14.802 ( 0.611 1.059 -7.420) 7.520 14.957 ( -4.022 -6.966 -5.876) 9.961 15.260 ( -0.288 -0.499 23.101) 23.108 15.343 ( 0.372 0.644 23.504) 23.516 15.362 ( -0.737 -1.276 24.140) 24.185 15.621 ( 0.071 0.122 -5.485) 5.487 15.651 ( -0.104 -0.180 -5.504) 5.508 15.756 ( -1.040 -1.801 -3.920) 4.438 16.413 ( 0.011 0.020 -0.155) 0.157 16.423 ( 0.578 1.001 -3.440) 3.629 16.481 ( -0.444 -0.770 -3.619) 3.727 16.508 ( -0.326 -0.565 -15.826) 15.840 16.573 ( 0.501 0.868 -9.742) 9.793 16.585 ( 0.125 0.217 -9.565) 9.568 19.678 ( -0.672 -1.165 24.888) 24.924 19.727 ( 0.269 0.465 23.142) 23.149 19.781 ( -1.669 -2.891 23.577) 23.812 20.281 ( -0.106 -0.184 -26.633) 26.633 20.305 ( 0.360 0.624 -26.265) 26.275 20.367 ( -1.457 -2.524 -25.694) 25.858 22.024 ( 0.276 0.478 7.213) 7.234 22.032 ( 0.367 0.636 7.396) 7.433 22.085 ( -0.146 -0.253 6.900) 6.906 22.162 ( 0.294 0.510 -0.293) 0.657 22.180 ( 0.091 0.158 -2.451) 2.458 22.259 ( 0.967 1.676 -3.753) 4.223 25.718 ( 1.528 2.647 36.075) 36.204 25.809 ( 3.199 5.540 36.278) 36.837 26.380 ( -11.266 -19.513 23.483) 32.544 26.564 ( 2.362 4.091 -33.893) 34.220 26.598 ( -0.358 -0.620 -20.807) 20.820 27.084 ( -9.529 -16.504 -24.516) 31.052 28.596 ( 0.107 0.185 10.821) 10.823 28.613 ( -0.018 -0.032 11.133) 11.133 28.680 ( 0.210 0.363 11.885) 11.892 28.778 ( -0.226 -0.391 -6.524) 6.539 28.785 ( -0.284 -0.491 -6.602) 6.626 28.932 ( 0.949 1.644 -7.570) 7.805 31.256 ( -0.509 -0.882 1.966) 2.214 31.296 ( -1.008 -1.746 -0.187) 2.024 31.447 ( 0.382 0.661 -5.674) 5.725 31.485 ( -0.062 -0.108 -6.589) 6.590 31.601 ( 1.715 2.970 -2.549) 4.273 31.670 ( 3.475 6.019 -6.503) 9.518 32.616 ( 0.449 0.778 10.445) 10.484 32.633 ( 0.434 0.752 11.214) 11.247 32.685 ( -0.943 -1.633 10.385) 10.555 32.821 ( 0.145 0.252 -8.462) 8.467 32.883 ( 0.858 1.486 -6.089) 6.327 32.942 ( -0.971 -1.681 -7.612) 7.856 36.151 ( 0.020 0.034 0.033) 0.052 36.153 ( 0.036 0.062 0.016) 0.074 36.224 ( 1.015 1.757 0.504) 2.091 36.243 ( 0.669 1.158 -0.790) 1.553 36.385 ( -0.432 -0.748 0.611) 1.058 36.394 ( -0.686 -1.188 -0.192) 1.385 36.797 ( 1.118 1.936 4.719) 5.222 36.827 ( 1.098 1.902 0.921) 2.382 36.880 ( 0.742 1.286 0.422) 1.543 36.957 ( 0.528 0.914 -4.593) 4.713 37.360 ( 2.070 3.585 0.942) 4.245 37.525 ( -1.274 -2.207 -11.521) 11.800 ======================= Grid point 69 (17/19) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -0.345 0.598 2.921) 3.001 0.751 ( 2.745 -4.755 0.669) 5.532 0.927 ( -3.183 5.514 -1.120) 6.464 1.013 ( -2.134 3.697 -5.003) 6.576 1.077 ( 1.723 -2.984 -5.408) 6.413 1.108 ( 0.868 -1.504 -3.805) 4.182 1.163 ( 0.299 -0.518 3.310) 3.363 1.172 ( 0.828 -1.434 3.139) 3.549 1.320 ( 1.570 -2.719 1.490) 3.475 1.386 ( -0.490 0.849 -0.870) 1.311 1.394 ( 0.645 -1.117 1.777) 2.196 1.420 ( 0.576 -0.997 -2.070) 2.369 1.437 ( -0.547 0.947 3.798) 3.952 1.465 ( 0.374 -0.648 -0.641) 0.985 1.495 ( 1.354 -2.346 1.355) 3.029 1.567 ( -1.252 2.168 -1.354) 2.846 1.589 ( 0.575 -0.996 -1.860) 2.187 1.631 ( 0.905 -1.568 -1.408) 2.293 1.691 ( -1.008 1.745 -0.581) 2.098 1.693 ( -0.582 1.009 0.568) 1.296 1.711 ( -0.838 1.451 -0.614) 1.784 1.731 ( -0.675 1.168 -0.686) 1.513 1.769 ( 0.661 -1.144 -2.194) 2.561 1.784 ( 0.672 -1.163 0.457) 1.419 1.965 ( 0.688 -1.192 0.103) 1.381 1.983 ( 0.812 -1.407 -1.440) 2.171 2.089 ( 1.211 -2.098 -1.507) 2.853 2.178 ( -2.045 3.542 1.038) 4.220 2.234 ( -0.314 0.544 -1.053) 1.226 2.244 ( 1.091 -1.889 -0.562) 2.253 2.290 ( -0.023 0.040 5.172) 5.172 2.311 ( -1.647 2.853 -3.764) 5.002 2.366 ( 0.788 -1.365 0.002) 1.576 2.529 ( -1.268 2.196 -0.109) 2.538 2.542 ( -1.445 2.503 3.727) 4.716 2.613 ( 0.290 -0.502 -0.567) 0.811 2.764 ( -0.546 0.946 8.257) 8.329 2.772 ( 0.072 -0.125 5.857) 5.858 2.815 ( 0.738 -1.278 1.379) 2.019 2.872 ( 0.830 -1.438 -2.242) 2.789 2.925 ( 0.849 -1.471 0.464) 1.761 2.992 ( 1.816 -3.146 0.811) 3.722 3.037 ( -0.030 0.051 -0.906) 0.908 3.054 ( -1.535 2.660 0.832) 3.182 3.103 ( 1.037 -1.796 1.844) 2.775 3.183 ( -1.008 1.747 6.794) 7.087 3.206 ( -1.581 2.738 0.137) 3.164 3.277 ( 0.714 -1.237 -0.925) 1.702 3.414 ( -0.751 1.301 4.668) 4.904 3.429 ( -0.335 0.580 0.453) 0.809 3.521 ( -0.440 0.762 12.140) 12.172 3.560 ( 1.072 -1.857 8.014) 8.296 3.575 ( 1.296 -2.245 -1.181) 2.849 3.766 ( -0.774 1.340 -0.451) 1.612 3.936 ( 0.027 -0.047 3.725) 3.726 3.951 ( 0.757 -1.311 3.696) 3.994 4.039 ( -1.056 1.829 -2.973) 3.647 4.056 ( -0.338 0.585 -0.719) 0.987 4.074 ( 0.426 -0.738 -0.271) 0.894 4.184 ( -0.421 0.730 -2.907) 3.027 4.547 ( 0.003 -0.005 2.848) 2.848 4.558 ( 0.631 -1.092 1.447) 1.919 4.582 ( -0.200 0.346 1.317) 1.376 4.630 ( -0.464 0.804 -0.581) 1.096 4.907 ( -0.872 1.510 0.855) 1.942 4.957 ( 0.865 -1.498 -3.013) 3.475 6.349 ( -0.419 0.725 21.814) 21.830 6.367 ( 0.221 -0.382 20.983) 20.987 6.377 ( 0.424 -0.734 18.960) 18.979 6.959 ( -0.069 0.120 -28.428) 28.429 6.962 ( 0.084 -0.146 -28.539) 28.540 7.000 ( -0.115 0.200 -32.597) 32.597 7.856 ( 0.149 -0.259 2.272) 2.291 7.887 ( -0.170 0.295 -0.540) 0.638 7.890 ( 0.148 -0.256 -0.833) 0.884 7.919 ( 0.480 -0.832 -2.506) 2.684 8.050 ( -0.433 0.750 1.424) 1.667 8.053 ( -0.332 0.575 1.203) 1.374 8.374 ( -0.074 0.129 -1.137) 1.146 8.385 ( 0.427 -0.740 -2.010) 2.184 8.425 ( -0.096 0.166 4.814) 4.817 8.512 ( -0.702 1.217 -4.132) 4.364 8.518 ( -0.246 0.426 -3.482) 3.517 8.549 ( 0.605 -1.049 -5.105) 5.247 9.686 ( -0.294 0.509 14.818) 14.829 9.703 ( -0.144 0.249 14.252) 14.255 9.723 ( 0.457 -0.792 13.718) 13.748 10.034 ( -0.187 0.323 -16.847) 16.852 10.058 ( -0.200 0.346 -15.176) 15.182 10.075 ( 0.294 -0.509 -15.017) 15.028 10.927 ( -0.410 0.711 2.260) 2.405 10.949 ( -0.287 0.498 0.111) 0.585 10.967 ( 0.814 -1.409 -1.041) 1.932 10.987 ( -0.136 0.236 -3.193) 3.204 11.000 ( 0.537 -0.931 -1.568) 1.901 11.083 ( -0.279 0.484 -1.616) 1.710 12.693 ( -0.197 0.341 6.054) 6.067 12.697 ( -0.002 0.004 5.508) 5.508 12.708 ( 0.098 -0.169 7.932) 7.935 12.789 ( 0.118 -0.205 -2.742) 2.752 12.804 ( -0.145 0.251 0.041) 0.292 12.813 ( 0.159 -0.275 -0.097) 0.332 13.745 ( -0.115 0.198 -0.999) 1.025 13.811 ( -1.774 3.073 -0.015) 3.548 13.846 ( -0.104 0.181 2.088) 2.099 13.881 ( 0.901 -1.561 -1.777) 2.531 14.001 ( 0.313 -0.543 -0.030) 0.628 14.012 ( 0.713 -1.234 -0.822) 1.645 14.615 ( 0.086 -0.150 11.995) 11.997 14.645 ( 0.270 -0.467 10.411) 10.425 14.653 ( 0.546 -0.946 9.845) 9.905 14.809 ( -0.504 0.873 -5.166) 5.264 14.829 ( 0.148 -0.257 -3.253) 3.267 14.866 ( 0.666 -1.154 -9.721) 9.812 15.256 ( 0.024 -0.042 22.708) 22.708 15.338 ( -0.541 0.937 23.803) 23.827 15.359 ( 0.717 -1.242 23.733) 23.776 15.622 ( -0.539 0.934 -6.062) 6.157 15.649 ( 0.746 -1.292 -6.198) 6.375 15.739 ( -0.198 0.342 -1.622) 1.670 16.410 ( -0.575 0.997 -0.312) 1.192 16.446 ( -0.048 0.084 -2.820) 2.822 16.463 ( 0.148 -0.256 -4.850) 4.859 16.503 ( 0.563 -0.975 -15.616) 15.657 16.584 ( -0.113 0.195 -9.709) 9.711 16.586 ( -0.100 0.173 -9.466) 9.468 19.664 ( 0.311 -0.538 25.214) 25.221 19.737 ( -0.211 0.365 23.045) 23.049 19.748 ( 0.168 -0.290 23.224) 23.227 20.278 ( 0.096 -0.166 -26.835) 26.836 20.316 ( -0.184 0.319 -26.334) 26.337 20.334 ( 0.441 -0.763 -25.942) 25.957 22.030 ( -0.204 0.353 6.499) 6.512 22.036 ( 0.063 -0.108 5.784) 5.786 22.086 ( 0.059 -0.102 9.647) 9.648 22.169 ( -0.067 0.116 -1.273) 1.280 22.179 ( 0.254 -0.440 -1.262) 1.361 22.279 ( -0.458 0.793 -4.205) 4.304 25.753 ( -1.798 3.114 36.580) 36.757 25.954 ( 0.725 -1.255 37.274) 37.302 26.050 ( 2.544 -4.407 37.371) 37.716 26.591 ( -3.577 6.196 -33.198) 33.960 26.738 ( 1.492 -2.585 -30.950) 31.094 26.806 ( 3.002 -5.200 -30.397) 30.984 28.599 ( -0.340 0.590 10.574) 10.596 28.609 ( -0.109 0.189 10.998) 11.001 28.685 ( 0.400 -0.692 12.460) 12.485 28.774 ( 0.041 -0.071 -6.529) 6.529 28.780 ( 0.352 -0.610 -6.670) 6.707 28.949 ( -0.361 0.625 -7.364) 7.400 31.246 ( -0.417 0.722 1.641) 1.840 31.277 ( 0.879 -1.522 -0.184) 1.767 31.456 ( -0.389 0.673 -5.587) 5.641 31.481 ( 0.523 -0.906 -6.317) 6.403 31.634 ( -0.261 0.453 -1.488) 1.577 31.733 ( -0.971 1.682 -7.233) 7.489 32.625 ( -0.543 0.940 10.455) 10.511 32.648 ( 0.421 -0.729 10.232) 10.266 32.660 ( 0.073 -0.127 11.069) 11.070 32.825 ( 0.003 -0.005 -8.453) 8.453 32.906 ( -0.087 0.150 -6.619) 6.621 32.915 ( 0.071 -0.123 -6.926) 6.928 36.152 ( -0.308 0.534 0.010) 0.617 36.154 ( -0.255 0.442 0.190) 0.545 36.247 ( 0.127 -0.220 -0.141) 0.290 36.249 ( 0.427 -0.739 -0.359) 0.926 36.376 ( -0.076 0.131 0.278) 0.317 36.383 ( 0.208 -0.360 -0.114) 0.431 36.816 ( -1.668 2.890 4.814) 5.858 36.862 ( 0.138 -0.240 1.190) 1.222 36.897 ( 0.273 -0.473 2.412) 2.473 36.948 ( 0.524 -0.907 -2.338) 2.562 37.420 ( -1.250 2.164 -5.291) 5.852 37.484 ( 0.974 -1.687 -9.807) 9.998 ======================= Grid point 79 (18/19) ======================= q-point: (-0.20 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 1.830 -3.170 8.082) 8.872 0.817 ( 1.951 -3.379 2.198) 4.479 0.956 ( 0.540 -0.935 -3.200) 3.377 0.984 ( 1.197 -2.074 -7.155) 7.545 1.070 ( 2.391 -4.141 3.015) 5.653 1.093 ( 2.315 -4.009 0.306) 4.639 1.207 ( 0.244 -0.423 2.416) 2.465 1.209 ( 1.007 -1.744 0.066) 2.015 1.341 ( 0.177 -0.306 3.072) 3.093 1.360 ( -0.239 0.414 -1.832) 1.894 1.406 ( 1.799 -3.116 0.331) 3.613 1.418 ( 0.313 -0.543 -2.972) 3.037 1.494 ( 0.850 -1.472 0.669) 1.827 1.494 ( 1.450 -2.511 -0.764) 2.999 1.515 ( 0.309 -0.535 0.796) 1.008 1.564 ( 1.850 -3.204 2.457) 4.441 1.615 ( 1.001 -1.733 2.243) 3.006 1.621 ( 0.942 -1.632 1.524) 2.423 1.676 ( -0.692 1.199 0.610) 1.513 1.681 ( -0.114 0.197 -0.657) 0.695 1.716 ( -0.338 0.585 0.063) 0.678 1.723 ( 0.159 -0.276 -1.422) 1.457 1.782 ( 0.161 -0.278 -1.556) 1.589 1.786 ( -0.391 0.678 -2.779) 2.887 1.977 ( 0.197 -0.341 1.704) 1.749 2.034 ( 1.409 -2.441 -1.084) 3.020 2.076 ( -1.971 3.414 -0.337) 3.957 2.087 ( 1.256 -2.175 -0.533) 2.567 2.193 ( -1.816 3.145 1.016) 3.771 2.240 ( -0.365 0.633 -2.021) 2.149 2.257 ( -0.077 0.134 0.839) 0.853 2.399 ( -0.150 0.261 -1.398) 1.430 2.469 ( -0.285 0.494 -5.744) 5.773 2.473 ( -1.206 2.090 -1.233) 2.710 2.530 ( -1.197 2.073 4.031) 4.689 2.588 ( -0.795 1.377 -3.898) 4.210 2.748 ( -0.372 0.644 7.968) 8.003 2.785 ( 0.876 -1.518 4.147) 4.502 2.790 ( 0.146 -0.253 5.191) 5.200 2.905 ( 1.704 -2.951 -1.459) 3.707 2.910 ( -1.057 1.831 1.819) 2.789 2.970 ( -0.048 0.083 2.606) 2.608 3.010 ( -0.446 0.773 -0.334) 0.953 3.070 ( -1.549 2.682 -2.902) 4.244 3.091 ( -1.606 2.782 2.236) 3.914 3.155 ( -2.525 4.374 0.914) 5.132 3.212 ( 0.865 -1.498 8.265) 8.444 3.279 ( 2.545 -4.408 -1.152) 5.219 3.371 ( 0.664 -1.150 8.471) 8.574 3.416 ( 2.407 -4.170 6.289) 7.920 3.556 ( -0.990 1.714 2.181) 2.945 3.632 ( -1.487 2.575 9.535) 9.988 3.659 ( -1.156 2.003 -2.266) 3.238 3.676 ( 0.435 -0.753 -0.579) 1.045 3.921 ( 0.283 -0.490 2.659) 2.718 3.958 ( 0.894 -1.549 1.438) 2.295 4.039 ( -0.497 0.861 -2.490) 2.681 4.046 ( -1.169 2.024 2.549) 3.459 4.111 ( -0.126 0.218 -1.505) 1.526 4.114 ( 0.371 -0.643 -1.843) 1.987 4.541 ( 0.624 -1.082 3.549) 3.762 4.548 ( 0.283 -0.490 1.999) 2.078 4.599 ( -0.602 1.043 1.077) 1.616 4.601 ( -0.234 0.405 -1.127) 1.220 4.870 ( -2.103 3.643 3.261) 5.322 4.999 ( 0.886 -1.534 -5.997) 6.253 6.340 ( -0.085 0.147 23.146) 23.146 6.361 ( -0.435 0.753 20.900) 20.919 6.412 ( 0.910 -1.577 18.427) 18.517 6.953 ( -0.062 0.107 -29.017) 29.018 6.978 ( -0.058 0.100 -31.348) 31.348 6.981 ( 0.209 -0.362 -29.459) 29.462 7.878 ( 0.062 -0.107 0.121) 0.173 7.880 ( 0.001 -0.001 0.943) 0.943 7.903 ( 0.345 -0.597 -1.567) 1.712 7.945 ( 0.160 -0.277 -3.150) 3.166 8.013 ( -0.748 1.296 2.444) 2.865 8.022 ( -0.547 0.947 1.946) 2.232 8.380 ( 0.104 -0.180 -0.503) 0.545 8.389 ( -0.037 0.064 -0.163) 0.179 8.425 ( 0.351 -0.608 0.731) 1.013 8.483 ( -0.951 1.648 -3.020) 3.570 8.522 ( -0.131 0.227 -3.673) 3.683 8.558 ( -0.017 0.030 -4.790) 4.790 9.675 ( -0.175 0.303 15.377) 15.381 9.689 ( -0.569 0.986 14.290) 14.335 9.750 ( 0.779 -1.349 13.725) 13.813 10.023 ( -0.087 0.151 -16.355) 16.356 10.047 ( -0.529 0.916 -16.064) 16.099 10.090 ( 0.455 -0.788 -15.156) 15.184 10.912 ( 0.541 -0.937 1.836) 2.131 10.923 ( 0.799 -1.383 1.740) 2.362 10.997 ( -0.153 0.265 -3.988) 4.000 11.022 ( -0.251 0.434 -2.009) 2.071 11.037 ( 0.225 -0.389 -3.526) 3.555 11.041 ( -0.541 0.936 0.493) 1.188 12.687 ( 0.196 -0.339 7.120) 7.130 12.698 ( 0.082 -0.142 6.178) 6.181 12.704 ( 0.190 -0.329 5.800) 5.813 12.800 ( -0.281 0.487 0.264) 0.621 12.803 ( -0.091 0.158 -0.505) 0.537 12.815 ( -0.125 0.217 -2.149) 2.163 13.754 ( -0.306 0.530 1.837) 1.936 13.757 ( -0.348 0.603 -0.530) 0.875 13.807 ( -1.606 2.781 -1.289) 3.461 13.863 ( -1.875 3.247 -1.127) 3.916 13.999 ( 1.623 -2.812 3.046) 4.452 14.112 ( 3.635 -6.297 -3.932) 8.266 14.590 ( 0.029 -0.051 11.461) 11.461 14.649 ( -1.527 2.646 6.738) 7.399 14.743 ( 1.794 -3.107 11.640) 12.181 14.786 ( -0.619 1.072 -6.684) 6.798 14.803 ( -0.190 0.328 -6.002) 6.014 14.960 ( 4.161 -7.207 -5.455) 9.951 15.273 ( 0.183 -0.316 23.557) 23.560 15.296 ( 0.498 -0.862 23.654) 23.675 15.402 ( -0.282 0.489 24.769) 24.776 15.601 ( 0.362 -0.628 -6.145) 6.187 15.679 ( -0.653 1.132 -3.394) 3.637 15.738 ( 1.654 -2.865 -6.603) 7.385 16.371 ( 0.513 -0.888 -1.485) 1.805 16.450 ( -0.455 0.787 -2.392) 2.559 16.470 ( 0.345 -0.598 -5.536) 5.579 16.550 ( -0.310 0.537 -13.436) 13.450 16.555 ( -0.412 0.714 -8.687) 8.726 16.581 ( 0.075 -0.131 -9.916) 9.917 19.695 ( -0.001 0.002 23.984) 23.984 19.719 ( 0.068 -0.118 23.323) 23.324 19.770 ( 2.134 -3.696 24.276) 24.648 20.272 ( 0.182 -0.315 -27.675) 27.677 20.314 ( -0.454 0.786 -25.699) 25.715 20.372 ( 1.300 -2.252 -25.379) 25.512 22.008 ( -0.167 0.289 7.090) 7.098 22.034 ( 0.131 -0.227 7.032) 7.036 22.101 ( -0.394 0.682 8.646) 8.682 22.181 ( -0.708 1.227 -3.220) 3.518 22.184 ( -0.530 0.919 -1.363) 1.727 22.236 ( -0.190 0.329 -3.195) 3.217 25.755 ( -2.691 4.661 36.393) 36.789 25.779 ( -2.351 4.072 36.075) 36.380 26.374 ( 12.426 -21.523 27.438) 37.020 26.510 ( -1.623 2.810 -34.486) 34.638 26.641 ( -0.798 1.382 -24.166) 24.219 27.092 ( 9.158 -15.863 -24.489) 30.581 28.583 ( 0.242 -0.420 11.402) 11.413 28.587 ( 0.401 -0.695 10.550) 10.580 28.716 ( -0.923 1.598 11.773) 11.917 28.787 ( -0.086 0.148 -6.475) 6.477 28.808 ( 0.103 -0.178 -6.105) 6.109 28.906 ( -0.551 0.955 -8.253) 8.327 31.257 ( 0.476 -0.824 1.939) 2.159 31.300 ( 1.083 -1.877 -0.583) 2.244 31.456 ( -0.390 0.675 -5.320) 5.377 31.474 ( -0.046 0.080 -6.710) 6.711 31.625 ( -2.085 3.610 -2.343) 4.782 31.642 ( -3.017 5.225 -6.469) 8.847 32.602 ( -0.150 0.259 11.256) 11.260 32.642 ( -0.568 0.984 10.355) 10.418 32.686 ( 0.851 -1.474 9.804) 9.951 32.851 ( -0.566 0.980 -8.099) 8.177 32.858 ( -0.672 1.164 -5.765) 5.920 32.938 ( 1.188 -2.057 -7.460) 7.829 36.152 ( 0.052 -0.089 0.027) 0.107 36.153 ( -0.144 0.250 0.047) 0.292 36.229 ( -1.055 1.828 0.446) 2.157 36.241 ( -0.705 1.221 -0.966) 1.709 36.384 ( 0.468 -0.810 0.631) 1.128 36.394 ( 0.746 -1.291 -0.112) 1.495 36.792 ( -1.089 1.887 4.695) 5.176 36.828 ( -1.089 1.887 1.094) 2.438 36.878 ( -0.765 1.326 0.485) 1.606 36.959 ( -0.393 0.680 -4.381) 4.451 37.361 ( -2.126 3.682 0.718) 4.312 37.526 ( 1.226 -2.123 -11.542) 11.799 ======================= Grid point 83 (19/19) ======================= q-point: (-0.40 0.60 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -1.563 -2.707 1.119) 3.320 0.720 ( -0.110 -0.190 4.609) 4.615 0.938 ( 0.881 1.525 -3.315) 3.754 0.978 ( 0.891 1.543 -2.773) 3.296 1.038 ( -1.483 -2.568 -1.560) 3.351 1.052 ( -0.460 -0.797 0.891) 1.281 1.197 ( 0.491 0.850 1.661) 1.929 1.210 ( 0.024 0.041 1.239) 1.240 1.330 ( -0.716 -1.240 2.141) 2.576 1.366 ( -0.441 -0.764 -0.550) 1.040 1.373 ( -0.539 -0.933 1.977) 2.251 1.394 ( -0.054 -0.094 -2.307) 2.310 1.475 ( -0.736 -1.274 0.994) 1.776 1.475 ( -0.635 -1.100 -1.717) 2.136 1.509 ( -1.421 -2.461 -1.173) 3.074 1.533 ( 1.609 2.787 1.912) 3.744 1.581 ( -0.850 -1.473 -0.051) 1.701 1.615 ( -1.426 -2.470 0.991) 3.019 1.672 ( 0.219 0.380 -0.758) 0.876 1.686 ( -0.023 -0.040 0.629) 0.630 1.712 ( 0.730 1.264 0.660) 1.602 1.719 ( -0.691 -1.198 0.012) 1.383 1.758 ( 1.218 2.109 -1.546) 2.885 1.807 ( -0.914 -1.584 -1.758) 2.537 1.981 ( -0.216 -0.375 -0.936) 1.031 2.013 ( -1.045 -1.809 -3.230) 3.846 2.052 ( -0.772 -1.337 1.634) 2.249 2.146 ( 1.374 2.379 2.505) 3.717 2.235 ( 0.814 1.409 1.980) 2.563 2.238 ( 0.974 1.686 -1.211) 2.293 2.280 ( 1.594 2.761 -2.230) 3.891 2.357 ( -0.494 -0.855 -1.459) 1.762 2.474 ( -1.490 -2.581 -6.285) 6.956 2.508 ( 2.376 4.115 0.960) 4.847 2.564 ( 0.814 1.410 3.125) 3.524 2.598 ( 0.141 0.244 -0.812) 0.860 2.748 ( 0.757 1.310 6.817) 6.983 2.775 ( -0.330 -0.572 5.221) 5.263 2.789 ( -1.043 -1.807 4.941) 5.363 2.865 ( -1.308 -2.265 -2.630) 3.709 2.951 ( -0.228 -0.395 -0.913) 1.021 2.963 ( -0.414 -0.717 2.500) 2.634 3.022 ( -0.193 -0.335 0.436) 0.583 3.113 ( 1.274 2.207 -3.539) 4.361 3.139 ( 0.498 0.862 5.439) 5.530 3.164 ( 0.301 0.522 8.183) 8.206 3.192 ( -1.856 -3.215 -1.022) 3.851 3.222 ( 0.747 1.293 2.894) 3.257 3.365 ( -0.245 -0.425 5.765) 5.786 3.372 ( -0.693 -1.200 5.965) 6.124 3.582 ( 1.747 3.026 -0.202) 3.500 3.649 ( -0.659 -1.142 -2.422) 2.758 3.669 ( 0.990 1.714 11.346) 11.517 3.688 ( -0.144 -0.249 -2.170) 2.189 3.922 ( -0.547 -0.948 2.849) 3.052 3.931 ( -0.483 -0.836 3.551) 3.680 4.060 ( 0.664 1.150 -2.595) 2.915 4.065 ( 1.003 1.736 1.003) 2.242 4.088 ( 0.198 0.342 0.164) 0.428 4.123 ( -1.288 -2.231 -1.641) 3.055 4.530 ( -0.162 -0.281 3.742) 3.756 4.543 ( -0.603 -1.044 2.423) 2.706 4.606 ( 0.072 0.125 -0.891) 0.903 4.611 ( 0.368 0.637 1.071) 1.299 4.922 ( 1.077 1.865 -0.104) 2.156 4.970 ( -0.616 -1.068 -3.736) 3.934 6.343 ( 0.106 0.183 23.337) 23.338 6.376 ( 0.095 0.165 20.099) 20.100 6.387 ( -0.190 -0.329 19.018) 19.022 6.957 ( 0.065 0.113 -28.604) 28.605 6.971 ( 0.172 0.298 -30.278) 30.280 6.981 ( -0.343 -0.594 -31.141) 31.149 7.876 ( 0.342 0.593 0.160) 0.703 7.882 ( 0.004 0.007 0.090) 0.091 7.894 ( -0.260 -0.450 -1.665) 1.744 7.941 ( -0.039 -0.067 -3.363) 3.364 8.028 ( 0.069 0.120 3.037) 3.040 8.031 ( -0.033 -0.057 2.855) 2.856 8.377 ( 0.139 0.241 -1.236) 1.267 8.388 ( -0.361 -0.626 -2.383) 2.490 8.420 ( -0.026 -0.045 3.898) 3.899 8.513 ( 0.609 1.055 -3.659) 3.856 8.516 ( 0.190 0.330 -3.115) 3.138 8.556 ( -0.345 -0.598 -4.916) 4.964 9.679 ( 0.078 0.135 15.527) 15.528 9.707 ( 0.284 0.492 13.986) 13.998 9.727 ( -0.377 -0.652 13.620) 13.641 10.025 ( 0.017 0.030 -16.105) 16.105 10.061 ( 0.236 0.409 -15.639) 15.646 10.076 ( -0.246 -0.426 -15.374) 15.382 10.902 ( -0.168 -0.291 1.898) 1.928 10.909 ( -0.488 -0.846 1.822) 2.067 11.006 ( 0.540 0.936 -4.096) 4.236 11.013 ( 0.395 0.684 -3.262) 3.356 11.038 ( -0.853 -1.477 -3.290) 3.706 11.052 ( 0.506 0.877 1.247) 1.606 12.684 ( -0.052 -0.090 7.273) 7.274 12.696 ( 0.035 0.061 5.461) 5.461 12.701 ( -0.190 -0.329 5.787) 5.799 12.804 ( 0.176 0.305 -0.256) 0.435 12.806 ( 0.051 0.088 0.371) 0.384 12.817 ( 0.010 0.018 -2.185) 2.185 13.760 ( 0.448 0.776 2.247) 2.419 13.767 ( 0.281 0.487 -0.974) 1.125 13.856 ( 0.719 1.246 -0.658) 1.582 13.900 ( -0.458 -0.794 -1.799) 2.019 13.975 ( -0.435 -0.753 1.317) 1.578 14.011 ( -0.981 -1.700 0.423) 2.008 14.588 ( -0.484 -0.839 13.048) 13.083 14.691 ( 0.478 0.828 7.534) 7.595 14.697 ( 0.413 0.715 8.224) 8.266 14.803 ( 0.207 0.358 -5.978) 5.992 14.814 ( -0.308 -0.533 -4.402) 4.445 14.865 ( -0.780 -1.351 -7.591) 7.750 15.269 ( 0.331 0.573 23.514) 23.523 15.289 ( -0.623 -1.079 23.648) 23.680 15.408 ( 0.338 0.586 24.777) 24.787 15.594 ( -0.178 -0.309 -6.528) 6.538 15.697 ( 0.299 0.517 -5.362) 5.396 15.703 ( -0.426 -0.738 -3.831) 3.925 16.361 ( -0.369 -0.639 -1.726) 1.877 16.459 ( 0.113 0.196 -2.879) 2.888 16.462 ( -0.009 -0.016 -4.808) 4.808 16.553 ( 0.608 1.053 -12.119) 12.180 16.572 ( -0.242 -0.419 -10.715) 10.726 16.573 ( -0.177 -0.307 -9.219) 9.226 19.697 ( 0.549 0.951 24.235) 24.260 19.718 ( -0.229 -0.396 23.043) 23.048 19.727 ( -0.707 -1.225 24.077) 24.119 20.268 ( -0.212 -0.368 -28.142) 28.146 20.327 ( 0.294 0.508 -25.690) 25.696 20.342 ( -0.266 -0.460 -25.431) 25.437 22.014 ( 0.009 0.015 6.585) 6.585 22.025 ( -0.323 -0.559 6.192) 6.225 22.112 ( 0.387 0.671 10.490) 10.519 22.191 ( 0.408 0.707 -2.236) 2.380 22.195 ( 0.134 0.232 -2.040) 2.058 22.242 ( -0.254 -0.440 -3.830) 3.864 25.792 ( 3.711 6.428 36.610) 37.355 25.952 ( -1.772 -3.070 37.355) 37.523 26.007 ( -3.506 -6.072 37.867) 38.511 26.547 ( 1.636 2.833 -33.929) 34.086 26.750 ( -0.312 -0.541 -30.883) 30.889 26.841 ( -2.203 -3.816 -30.099) 30.420 28.578 ( -0.148 -0.256 10.714) 10.718 28.580 ( -0.294 -0.509 11.158) 11.174 28.733 ( 0.472 0.818 12.014) 12.051 28.791 ( 0.327 0.566 -6.254) 6.288 28.803 ( -0.067 -0.116 -6.288) 6.289 28.916 ( -0.188 -0.325 -8.230) 8.238 31.248 ( 0.441 0.764 1.604) 1.830 31.279 ( -0.834 -1.445 -0.461) 1.731 31.462 ( 0.269 0.466 -5.429) 5.455 31.475 ( -0.378 -0.654 -6.475) 6.519 31.664 ( 0.716 1.240 -1.206) 1.872 31.697 ( 0.404 0.699 -7.140) 7.185 32.606 ( 0.009 0.016 11.173) 11.173 32.659 ( -0.018 -0.031 9.980) 9.980 32.664 ( -0.034 -0.059 9.892) 9.892 32.857 ( 0.955 1.654 -7.504) 7.743 32.893 ( -0.436 -0.756 -6.944) 6.998 32.898 ( -0.474 -0.821 -6.556) 6.625 36.151 ( 0.175 0.304 0.145) 0.379 36.157 ( 0.411 0.712 -0.003) 0.822 36.247 ( -0.069 -0.119 -0.309) 0.338 36.253 ( -0.423 -0.732 -0.550) 1.008 36.375 ( 0.023 0.040 0.454) 0.456 36.381 ( -0.220 -0.381 -0.005) 0.440 36.811 ( 1.683 2.915 4.844) 5.899 36.864 ( -0.254 -0.439 1.319) 1.413 36.895 ( -0.242 -0.419 2.639) 2.683 36.944 ( -0.593 -1.027 -2.157) 2.461 37.422 ( 1.299 2.251 -5.515) 6.096 37.487 ( -0.931 -1.612 -9.905) 10.078 =================== 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 3/21750 10.0 3.148 3.148 3.389 0.000 0.000 0.000 3/21750 20.0 0.745 0.745 0.996 0.000 -0.000 0.000 3/21750 30.0 0.391 0.391 0.579 0.000 -0.000 0.000 3/21750 40.0 0.265 0.265 0.439 0.000 -0.000 0.000 3/21750 50.0 0.202 0.202 0.393 0.000 -0.000 0.000 3/21750 60.0 0.165 0.165 0.394 0.000 -0.000 0.000 3/21750 70.0 0.140 0.140 0.418 0.000 -0.000 0.000 3/21750 80.0 0.122 0.122 0.455 0.000 -0.000 0.000 3/21750 90.0 0.109 0.109 0.497 0.000 -0.000 0.000 3/21750 100.0 0.099 0.099 0.541 0.000 -0.000 0.000 3/21750 110.0 0.091 0.091 0.585 0.000 -0.000 0.000 3/21750 120.0 0.085 0.085 0.627 -0.000 -0.000 0.000 3/21750 130.0 0.080 0.080 0.667 -0.000 -0.000 0.000 3/21750 140.0 0.076 0.076 0.705 -0.000 -0.000 0.000 3/21750 150.0 0.073 0.073 0.740 -0.000 -0.000 0.000 3/21750 160.0 0.071 0.071 0.771 -0.000 -0.000 0.000 3/21750 170.0 0.068 0.068 0.800 -0.000 -0.000 0.000 3/21750 180.0 0.067 0.067 0.826 -0.000 -0.000 0.000 3/21750 190.0 0.065 0.065 0.849 -0.000 -0.000 0.000 3/21750 200.0 0.064 0.064 0.869 -0.000 -0.000 0.000 3/21750 210.0 0.063 0.063 0.887 -0.000 -0.000 0.000 3/21750 220.0 0.062 0.062 0.903 -0.000 -0.000 0.000 3/21750 230.0 0.061 0.061 0.916 -0.000 -0.000 0.000 3/21750 240.0 0.061 0.061 0.927 -0.000 -0.000 0.000 3/21750 250.0 0.060 0.060 0.936 -0.000 -0.000 0.000 3/21750 260.0 0.060 0.060 0.944 -0.000 -0.000 0.000 3/21750 270.0 0.059 0.059 0.949 -0.000 -0.000 0.000 3/21750 280.0 0.059 0.059 0.954 -0.000 -0.000 0.000 3/21750 290.0 0.058 0.058 0.957 -0.000 -0.000 0.000 3/21750 300.0 0.058 0.058 0.958 -0.000 -0.000 0.000 3/21750 310.0 0.058 0.058 0.959 -0.000 -0.000 0.000 3/21750 320.0 0.057 0.057 0.959 -0.000 -0.000 0.000 3/21750 330.0 0.057 0.057 0.957 -0.000 -0.000 0.000 3/21750 340.0 0.056 0.056 0.955 -0.000 -0.000 0.000 3/21750 350.0 0.056 0.056 0.952 -0.000 -0.000 0.000 3/21750 360.0 0.055 0.055 0.948 -0.000 -0.000 0.000 3/21750 370.0 0.055 0.055 0.944 -0.000 -0.000 0.000 3/21750 380.0 0.055 0.055 0.939 -0.000 -0.000 0.000 3/21750 390.0 0.054 0.054 0.934 -0.000 -0.000 0.000 3/21750 400.0 0.054 0.054 0.929 -0.000 -0.000 0.000 3/21750 410.0 0.053 0.053 0.923 -0.000 -0.000 0.000 3/21750 420.0 0.053 0.053 0.916 -0.000 -0.000 0.000 3/21750 430.0 0.052 0.052 0.910 -0.000 -0.000 0.000 3/21750 440.0 0.052 0.052 0.903 -0.000 -0.000 0.000 3/21750 450.0 0.051 0.051 0.896 -0.000 -0.000 0.000 3/21750 460.0 0.051 0.051 0.888 -0.000 -0.000 0.000 3/21750 470.0 0.051 0.051 0.881 -0.000 -0.000 0.000 3/21750 480.0 0.050 0.050 0.874 -0.000 -0.000 0.000 3/21750 490.0 0.050 0.050 0.866 -0.000 -0.000 0.000 3/21750 500.0 0.049 0.049 0.858 -0.000 -0.000 0.000 3/21750 510.0 0.049 0.049 0.851 -0.000 -0.000 0.000 3/21750 520.0 0.048 0.048 0.843 -0.000 -0.000 0.000 3/21750 530.0 0.048 0.048 0.835 -0.000 -0.000 0.000 3/21750 540.0 0.047 0.047 0.827 -0.000 -0.000 0.000 3/21750 550.0 0.047 0.047 0.820 -0.000 -0.000 0.000 3/21750 560.0 0.046 0.046 0.812 -0.000 -0.000 0.000 3/21750 570.0 0.046 0.046 0.804 -0.000 -0.000 0.000 3/21750 580.0 0.046 0.046 0.797 -0.000 -0.000 0.000 3/21750 590.0 0.045 0.045 0.789 -0.000 -0.000 0.000 3/21750 600.0 0.045 0.045 0.781 -0.000 -0.000 0.000 3/21750 610.0 0.044 0.044 0.774 -0.000 -0.000 0.000 3/21750 620.0 0.044 0.044 0.766 -0.000 -0.000 0.000 3/21750 630.0 0.043 0.043 0.759 -0.000 -0.000 0.000 3/21750 640.0 0.043 0.043 0.752 -0.000 -0.000 0.000 3/21750 650.0 0.043 0.043 0.744 -0.000 -0.000 0.000 3/21750 660.0 0.042 0.042 0.737 -0.000 -0.000 0.000 3/21750 670.0 0.042 0.042 0.730 -0.000 -0.000 0.000 3/21750 680.0 0.041 0.041 0.723 -0.000 -0.000 0.000 3/21750 690.0 0.041 0.041 0.716 -0.000 -0.000 0.000 3/21750 700.0 0.041 0.041 0.709 -0.000 -0.000 0.000 3/21750 710.0 0.040 0.040 0.703 -0.000 -0.000 0.000 3/21750 720.0 0.040 0.040 0.696 -0.000 -0.000 0.000 3/21750 730.0 0.039 0.039 0.689 -0.000 -0.000 0.000 3/21750 740.0 0.039 0.039 0.683 -0.000 -0.000 0.000 3/21750 750.0 0.039 0.039 0.676 -0.000 -0.000 0.000 3/21750 760.0 0.038 0.038 0.670 -0.000 -0.000 0.000 3/21750 770.0 0.038 0.038 0.664 -0.000 -0.000 0.000 3/21750 780.0 0.038 0.038 0.658 -0.000 -0.000 0.000 3/21750 790.0 0.037 0.037 0.652 -0.000 -0.000 0.000 3/21750 800.0 0.037 0.037 0.646 -0.000 -0.000 0.000 3/21750 810.0 0.037 0.037 0.640 -0.000 -0.000 0.000 3/21750 820.0 0.036 0.036 0.634 -0.000 -0.000 0.000 3/21750 830.0 0.036 0.036 0.628 -0.000 -0.000 0.000 3/21750 840.0 0.036 0.036 0.622 -0.000 -0.000 0.000 3/21750 850.0 0.035 0.035 0.617 -0.000 -0.000 0.000 3/21750 860.0 0.035 0.035 0.611 -0.000 -0.000 0.000 3/21750 870.0 0.035 0.035 0.606 -0.000 -0.000 0.000 3/21750 880.0 0.034 0.034 0.601 -0.000 -0.000 0.000 3/21750 890.0 0.034 0.034 0.595 -0.000 -0.000 0.000 3/21750 900.0 0.034 0.034 0.590 -0.000 -0.000 0.000 3/21750 910.0 0.033 0.033 0.585 -0.000 -0.000 0.000 3/21750 920.0 0.033 0.033 0.580 -0.000 -0.000 0.000 3/21750 930.0 0.033 0.033 0.575 -0.000 -0.000 0.000 3/21750 940.0 0.033 0.033 0.570 -0.000 -0.000 0.000 3/21750 950.0 0.032 0.032 0.565 -0.000 -0.000 0.000 3/21750 960.0 0.032 0.032 0.560 -0.000 -0.000 0.000 3/21750 970.0 0.032 0.032 0.556 -0.000 -0.000 0.000 3/21750 980.0 0.032 0.032 0.551 -0.000 -0.000 0.000 3/21750 990.0 0.031 0.031 0.547 -0.000 -0.000 0.000 3/21750 1000.0 0.031 0.031 0.542 -0.000 -0.000 0.000 3/21750 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:46:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|