----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:13:48]------------------------- 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: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.355797440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.639894399999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.862289550000000 Atomic positions (fractional): *1 O 0.63612104276595 0.25000000000000 0.94459860747196 15.999 2 O 0.13612104276595 0.25000000000000 0.55540139252804 15.999 3 O 0.36387895723405 0.75000000000000 0.05540139252804 15.999 4 O 0.86387895723405 0.75000000000000 0.44459860747196 15.999 *5 As 0.23299800537706 0.75000000000000 0.63753382411468 74.922 6 As 0.73299800537705 0.75000000000000 0.86246617588532 74.922 7 As 0.76700199462295 0.25000000000000 0.36246617588532 74.922 8 As 0.26700199462294 0.25000000000000 0.13753382411468 74.922 *9 As 0.23635885298752 0.45299454002352 0.87704831761483 74.922 10 As 0.73635885298752 0.04700545997648 0.62295168238517 74.922 11 As 0.23635885298752 0.04700545997648 0.87704831761483 74.922 12 As 0.73635885298752 0.45299454002352 0.62295168238517 74.922 13 As 0.76364114701248 0.54700545997648 0.12295168238517 74.922 14 As 0.26364114701248 0.54700545997648 0.37704831761482 74.922 15 As 0.26364114701248 0.95299454002352 0.37704831761482 74.922 16 As 0.76364114701248 0.95299454002352 0.12295168238517 74.922 *17 Sr 0.24549005637832 0.04297120990222 0.62857744191532 87.620 18 Sr 0.74549005637832 0.45702879009778 0.87142255808468 87.620 19 Sr 0.75450994362168 0.54297120990222 0.37142255808468 87.620 20 Sr 0.25450994362168 0.95702879009778 0.12857744191532 87.620 21 Sr 0.24549005637832 0.45702879009778 0.62857744191532 87.620 22 Sr 0.75450994362168 0.95702879009778 0.37142255808468 87.620 *23 Sr 0.77108644012795 0.25000000000000 0.12740370291010 87.620 24 Sr 0.27108644012795 0.25000000000000 0.37259629708990 87.620 25 Sr 0.22891355987205 0.75000000000000 0.87259629708990 87.620 26 Sr 0.72891355987205 0.75000000000000 0.62740370291010 87.620 27 Sr 0.25450994362168 0.54297120990222 0.12857744191532 87.620 28 Sr 0.74549005637832 0.04297120990222 0.87142255808468 87.620 *29 Ta 0.34095958817729 0.25000000000000 0.95159085471538 180.948 30 Ta 0.84095958817729 0.25000000000000 0.54840914528462 180.948 31 Ta 0.65904041182271 0.75000000000000 0.04840914528461 180.948 32 Ta 0.15904041182271 0.75000000000000 0.45159085471539 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.355797440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.639894399999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.862289550000000 Atomic positions (fractional): *1 O 0.63612104276595 0.25000000000000 0.94459860747196 15.999 > 1 2 O 0.13612104276595 0.25000000000000 0.55540139252804 15.999 > 2 3 O 0.36387895723405 0.75000000000000 0.05540139252804 15.999 > 3 4 O 0.86387895723405 0.75000000000000 0.44459860747196 15.999 > 4 *5 As 0.23299800537706 0.75000000000000 0.63753382411468 74.922 > 5 6 As 0.73299800537705 0.75000000000000 0.86246617588532 74.922 > 6 7 As 0.76700199462295 0.25000000000000 0.36246617588532 74.922 > 7 8 As 0.26700199462294 0.25000000000000 0.13753382411468 74.922 > 8 *9 As 0.23635885298752 0.45299454002352 0.87704831761483 74.922 > 9 10 As 0.73635885298752 0.04700545997648 0.62295168238517 74.922 > 10 11 As 0.23635885298752 0.04700545997648 0.87704831761483 74.922 > 11 12 As 0.73635885298752 0.45299454002352 0.62295168238517 74.922 > 12 13 As 0.76364114701248 0.54700545997648 0.12295168238517 74.922 > 13 14 As 0.26364114701248 0.54700545997648 0.37704831761482 74.922 > 14 15 As 0.26364114701248 0.95299454002352 0.37704831761482 74.922 > 15 16 As 0.76364114701248 0.95299454002352 0.12295168238517 74.922 > 16 *17 Sr 0.24549005637832 0.04297120990222 0.62857744191532 87.620 > 17 18 Sr 0.74549005637832 0.45702879009778 0.87142255808468 87.620 > 18 19 Sr 0.75450994362168 0.54297120990222 0.37142255808468 87.620 > 19 20 Sr 0.25450994362168 0.95702879009778 0.12857744191532 87.620 > 20 21 Sr 0.24549005637832 0.45702879009778 0.62857744191532 87.620 > 21 22 Sr 0.75450994362168 0.95702879009778 0.37142255808468 87.620 > 22 *23 Sr 0.77108644012795 0.25000000000000 0.12740370291010 87.620 > 23 24 Sr 0.27108644012795 0.25000000000000 0.37259629708990 87.620 > 24 25 Sr 0.22891355987205 0.75000000000000 0.87259629708990 87.620 > 25 26 Sr 0.72891355987205 0.75000000000000 0.62740370291010 87.620 > 26 27 Sr 0.25450994362168 0.54297120990222 0.12857744191532 87.620 > 27 28 Sr 0.74549005637832 0.04297120990222 0.87142255808468 87.620 > 28 *29 Ta 0.34095958817729 0.25000000000000 0.95159085471538 180.948 > 29 30 Ta 0.84095958817729 0.25000000000000 0.54840914528462 180.948 > 30 31 Ta 0.65904041182271 0.75000000000000 0.04840914528461 180.948 > 31 32 Ta 0.15904041182271 0.75000000000000 0.45159085471539 180.948 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.711594880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 21.279788799999995 0.000000000000000 c 0.000000000000000 0.000000000000000 12.862289550000000 Atomic positions (fractional): *1 O 0.31806052138298 0.12500000000000 0.94459860747196 15.999 > 1 2 O 0.81806052138298 0.12500000000000 0.94459860747196 15.999 > 1 3 O 0.31806052138298 0.62500000000000 0.94459860747196 15.999 > 1 4 O 0.81806052138298 0.62500000000000 0.94459860747196 15.999 > 1 5 O 0.06806052138298 0.12500000000000 0.55540139252804 15.999 > 2 6 O 0.56806052138298 0.12500000000000 0.55540139252804 15.999 > 2 7 O 0.06806052138298 0.62500000000000 0.55540139252804 15.999 > 2 8 O 0.56806052138298 0.62500000000000 0.55540139252804 15.999 > 2 9 O 0.18193947861702 0.37500000000000 0.05540139252804 15.999 > 3 10 O 0.68193947861702 0.37500000000000 0.05540139252804 15.999 > 3 11 O 0.18193947861702 0.87500000000000 0.05540139252804 15.999 > 3 12 O 0.68193947861702 0.87500000000000 0.05540139252804 15.999 > 3 13 O 0.43193947861702 0.37500000000000 0.44459860747196 15.999 > 4 14 O 0.93193947861702 0.37500000000000 0.44459860747196 15.999 > 4 15 O 0.43193947861702 0.87500000000000 0.44459860747196 15.999 > 4 16 O 0.93193947861702 0.87500000000000 0.44459860747196 15.999 > 4 *17 As 0.11649900268853 0.37500000000000 0.63753382411468 74.922 > 5 18 As 0.61649900268853 0.37500000000000 0.63753382411468 74.922 > 5 19 As 0.11649900268853 0.87500000000000 0.63753382411468 74.922 > 5 20 As 0.61649900268853 0.87500000000000 0.63753382411468 74.922 > 5 21 As 0.36649900268853 0.37500000000000 0.86246617588532 74.922 > 6 22 As 0.86649900268853 0.37500000000000 0.86246617588532 74.922 > 6 23 As 0.36649900268853 0.87500000000000 0.86246617588532 74.922 > 6 24 As 0.86649900268853 0.87500000000000 0.86246617588532 74.922 > 6 25 As 0.38350099731147 0.12500000000000 0.36246617588532 74.922 > 7 26 As 0.88350099731147 0.12500000000000 0.36246617588532 74.922 > 7 27 As 0.38350099731147 0.62500000000000 0.36246617588532 74.922 > 7 28 As 0.88350099731147 0.62500000000000 0.36246617588532 74.922 > 7 29 As 0.13350099731147 0.12500000000000 0.13753382411468 74.922 > 8 30 As 0.63350099731147 0.12500000000000 0.13753382411468 74.922 > 8 31 As 0.13350099731147 0.62500000000000 0.13753382411468 74.922 > 8 32 As 0.63350099731147 0.62500000000000 0.13753382411468 74.922 > 8 *33 As 0.11817942649376 0.22649727001176 0.87704831761483 74.922 > 9 34 As 0.61817942649376 0.22649727001176 0.87704831761483 74.922 > 9 35 As 0.11817942649376 0.72649727001176 0.87704831761483 74.922 > 9 36 As 0.61817942649376 0.72649727001176 0.87704831761483 74.922 > 9 37 As 0.36817942649376 0.02350272998824 0.62295168238517 74.922 > 10 38 As 0.86817942649376 0.02350272998824 0.62295168238517 74.922 > 10 39 As 0.36817942649376 0.52350272998824 0.62295168238517 74.922 > 10 40 As 0.86817942649376 0.52350272998824 0.62295168238517 74.922 > 10 41 As 0.11817942649376 0.02350272998824 0.87704831761483 74.922 > 11 42 As 0.61817942649376 0.02350272998824 0.87704831761483 74.922 > 11 43 As 0.11817942649376 0.52350272998824 0.87704831761483 74.922 > 11 44 As 0.61817942649376 0.52350272998824 0.87704831761483 74.922 > 11 45 As 0.36817942649376 0.22649727001176 0.62295168238517 74.922 > 12 46 As 0.86817942649376 0.22649727001176 0.62295168238517 74.922 > 12 47 As 0.36817942649376 0.72649727001176 0.62295168238517 74.922 > 12 48 As 0.86817942649376 0.72649727001176 0.62295168238517 74.922 > 12 49 As 0.38182057350624 0.27350272998824 0.12295168238517 74.922 > 13 50 As 0.88182057350624 0.27350272998824 0.12295168238517 74.922 > 13 51 As 0.38182057350624 0.77350272998824 0.12295168238517 74.922 > 13 52 As 0.88182057350624 0.77350272998824 0.12295168238517 74.922 > 13 53 As 0.13182057350624 0.27350272998824 0.37704831761482 74.922 > 14 54 As 0.63182057350624 0.27350272998824 0.37704831761482 74.922 > 14 55 As 0.13182057350624 0.77350272998824 0.37704831761482 74.922 > 14 56 As 0.63182057350624 0.77350272998824 0.37704831761482 74.922 > 14 57 As 0.13182057350624 0.47649727001176 0.37704831761482 74.922 > 15 58 As 0.63182057350624 0.47649727001176 0.37704831761482 74.922 > 15 59 As 0.13182057350624 0.97649727001176 0.37704831761482 74.922 > 15 60 As 0.63182057350624 0.97649727001176 0.37704831761482 74.922 > 15 61 As 0.38182057350624 0.47649727001176 0.12295168238517 74.922 > 16 62 As 0.88182057350624 0.47649727001176 0.12295168238517 74.922 > 16 63 As 0.38182057350624 0.97649727001176 0.12295168238517 74.922 > 16 64 As 0.88182057350624 0.97649727001176 0.12295168238517 74.922 > 16 *65 Sr 0.12274502818916 0.02148560495111 0.62857744191532 87.620 > 17 66 Sr 0.62274502818916 0.02148560495111 0.62857744191532 87.620 > 17 67 Sr 0.12274502818916 0.52148560495111 0.62857744191532 87.620 > 17 68 Sr 0.62274502818916 0.52148560495111 0.62857744191532 87.620 > 17 69 Sr 0.37274502818916 0.22851439504889 0.87142255808468 87.620 > 18 70 Sr 0.87274502818916 0.22851439504889 0.87142255808468 87.620 > 18 71 Sr 0.37274502818916 0.72851439504889 0.87142255808468 87.620 > 18 72 Sr 0.87274502818916 0.72851439504889 0.87142255808468 87.620 > 18 73 Sr 0.37725497181084 0.27148560495111 0.37142255808468 87.620 > 19 74 Sr 0.87725497181084 0.27148560495111 0.37142255808468 87.620 > 19 75 Sr 0.37725497181084 0.77148560495111 0.37142255808468 87.620 > 19 76 Sr 0.87725497181084 0.77148560495111 0.37142255808468 87.620 > 19 77 Sr 0.12725497181084 0.47851439504889 0.12857744191532 87.620 > 20 78 Sr 0.62725497181084 0.47851439504889 0.12857744191532 87.620 > 20 79 Sr 0.12725497181084 0.97851439504889 0.12857744191532 87.620 > 20 80 Sr 0.62725497181084 0.97851439504889 0.12857744191532 87.620 > 20 81 Sr 0.12274502818916 0.22851439504889 0.62857744191532 87.620 > 21 82 Sr 0.62274502818916 0.22851439504889 0.62857744191532 87.620 > 21 83 Sr 0.12274502818916 0.72851439504889 0.62857744191532 87.620 > 21 84 Sr 0.62274502818916 0.72851439504889 0.62857744191532 87.620 > 21 85 Sr 0.37725497181084 0.47851439504889 0.37142255808468 87.620 > 22 86 Sr 0.87725497181084 0.47851439504889 0.37142255808468 87.620 > 22 87 Sr 0.37725497181084 0.97851439504889 0.37142255808468 87.620 > 22 88 Sr 0.87725497181084 0.97851439504889 0.37142255808468 87.620 > 22 *89 Sr 0.38554322006398 0.12500000000000 0.12740370291010 87.620 > 23 90 Sr 0.88554322006398 0.12500000000000 0.12740370291010 87.620 > 23 91 Sr 0.38554322006398 0.62500000000000 0.12740370291010 87.620 > 23 92 Sr 0.88554322006398 0.62500000000000 0.12740370291010 87.620 > 23 93 Sr 0.13554322006398 0.12500000000000 0.37259629708990 87.620 > 24 94 Sr 0.63554322006398 0.12500000000000 0.37259629708990 87.620 > 24 95 Sr 0.13554322006398 0.62500000000000 0.37259629708990 87.620 > 24 96 Sr 0.63554322006398 0.62500000000000 0.37259629708990 87.620 > 24 97 Sr 0.11445677993602 0.37500000000000 0.87259629708990 87.620 > 25 98 Sr 0.61445677993602 0.37500000000000 0.87259629708990 87.620 > 25 99 Sr 0.11445677993602 0.87500000000000 0.87259629708990 87.620 > 25 100 Sr 0.61445677993602 0.87500000000000 0.87259629708990 87.620 > 25 101 Sr 0.36445677993602 0.37500000000000 0.62740370291010 87.620 > 26 102 Sr 0.86445677993602 0.37500000000000 0.62740370291010 87.620 > 26 103 Sr 0.36445677993602 0.87500000000000 0.62740370291010 87.620 > 26 104 Sr 0.86445677993602 0.87500000000000 0.62740370291010 87.620 > 26 105 Sr 0.12725497181084 0.27148560495111 0.12857744191532 87.620 > 27 106 Sr 0.62725497181084 0.27148560495111 0.12857744191532 87.620 > 27 107 Sr 0.12725497181084 0.77148560495111 0.12857744191532 87.620 > 27 108 Sr 0.62725497181084 0.77148560495111 0.12857744191532 87.620 > 27 109 Sr 0.37274502818916 0.02148560495111 0.87142255808468 87.620 > 28 110 Sr 0.87274502818916 0.02148560495111 0.87142255808468 87.620 > 28 111 Sr 0.37274502818916 0.52148560495111 0.87142255808468 87.620 > 28 112 Sr 0.87274502818916 0.52148560495111 0.87142255808468 87.620 > 28 *113 Ta 0.17047979408865 0.12500000000000 0.95159085471538 180.948 > 29 114 Ta 0.67047979408865 0.12500000000000 0.95159085471538 180.948 > 29 115 Ta 0.17047979408865 0.62500000000000 0.95159085471538 180.948 > 29 116 Ta 0.67047979408865 0.62500000000000 0.95159085471538 180.948 > 29 117 Ta 0.42047979408865 0.12500000000000 0.54840914528462 180.948 > 30 118 Ta 0.92047979408865 0.12500000000000 0.54840914528462 180.948 > 30 119 Ta 0.42047979408865 0.62500000000000 0.54840914528462 180.948 > 30 120 Ta 0.92047979408865 0.62500000000000 0.54840914528462 180.948 > 30 121 Ta 0.32952020591135 0.37500000000000 0.04840914528461 180.948 > 31 122 Ta 0.82952020591135 0.37500000000000 0.04840914528461 180.948 > 31 123 Ta 0.32952020591135 0.87500000000000 0.04840914528461 180.948 > 31 124 Ta 0.82952020591135 0.87500000000000 0.04840914528461 180.948 > 31 125 Ta 0.07952020591135 0.37500000000000 0.45159085471539 180.948 > 32 126 Ta 0.57952020591135 0.37500000000000 0.45159085471539 180.948 > 32 127 Ta 0.07952020591135 0.87500000000000 0.45159085471539 180.948 > 32 128 Ta 0.57952020591135 0.87500000000000 0.45159085471539 180.948 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4278112 0.0000000 0.0000000 0.0000000 8.7926796 0.0000000 0.0000000 0.0000000 8.4590208 -------------------------- Born effective charges -------------------------- 1 O -3.2967168 0.0000000 -0.0673622 0.0000000 -1.6886079 0.0000000 0.2513198 0.0000000 -1.2955911 2 O -3.2967168 0.0000000 0.0673622 0.0000000 -1.6886079 0.0000000 -0.2513198 0.0000000 -1.2955911 3 O -3.2967168 0.0000000 -0.0673622 0.0000000 -1.6886079 0.0000000 0.2513198 0.0000000 -1.2955911 4 O -3.2967168 0.0000000 0.0673622 0.0000000 -1.6886079 0.0000000 -0.2513198 0.0000000 -1.2955911 5 As -1.7349378 0.0000000 -0.1775129 0.0000000 -1.8746758 0.0000000 -0.2482152 0.0000000 -3.7644457 6 As -1.7349378 0.0000000 0.1775129 0.0000000 -1.8746758 0.0000000 0.2482152 0.0000000 -3.7644457 7 As -1.7349378 0.0000000 -0.1775129 0.0000000 -1.8746758 0.0000000 -0.2482152 0.0000000 -3.7644457 8 As -1.7349378 0.0000000 0.1775129 0.0000000 -1.8746758 0.0000000 0.2482152 0.0000000 -3.7644457 9 As -1.8818596 0.2723201 -0.1089246 0.4966170 -3.4864472 0.7751134 -0.1807276 1.0415603 -2.1165361 10 As -1.8818596 -0.2723201 0.1089246 -0.4966170 -3.4864472 0.7751134 0.1807276 1.0415603 -2.1165361 11 As -1.8818596 -0.2723201 -0.1089246 -0.4966170 -3.4864472 -0.7751134 -0.1807276 -1.0415603 -2.1165361 12 As -1.8818596 0.2723201 0.1089246 0.4966170 -3.4864472 -0.7751134 0.1807276 -1.0415603 -2.1165361 13 As -1.8818596 0.2723201 -0.1089246 0.4966170 -3.4864472 0.7751134 -0.1807276 1.0415603 -2.1165361 14 As -1.8818596 0.2723201 0.1089246 0.4966170 -3.4864472 -0.7751134 0.1807276 -1.0415603 -2.1165361 15 As -1.8818596 -0.2723201 0.1089246 -0.4966170 -3.4864472 0.7751134 0.1807276 1.0415603 -2.1165361 16 As -1.8818596 -0.2723201 -0.1089246 -0.4966170 -3.4864472 -0.7751134 -0.1807276 -1.0415603 -2.1165361 17 Sr 2.5789590 -0.3574830 0.2084072 -0.0165987 2.1142064 0.6072288 0.1237504 0.2318055 2.3287908 18 Sr 2.5789590 0.3574830 -0.2084072 0.0165987 2.1142064 0.6072288 -0.1237504 0.2318055 2.3287908 19 Sr 2.5789590 0.3574830 0.2084072 0.0165987 2.1142064 -0.6072288 0.1237504 -0.2318055 2.3287908 20 Sr 2.5789590 -0.3574830 -0.2084072 -0.0165987 2.1142064 -0.6072288 -0.1237504 -0.2318055 2.3287908 21 Sr 2.5789590 0.3574830 0.2084072 0.0165987 2.1142064 -0.6072288 0.1237504 -0.2318055 2.3287908 22 Sr 2.5789590 -0.3574830 0.2084072 -0.0165987 2.1142064 0.6072288 0.1237504 0.2318055 2.3287908 23 Sr 2.6382985 0.0000000 0.4208216 0.0000000 3.4330170 0.0000000 -0.0090973 0.0000000 2.7428344 24 Sr 2.6382985 0.0000000 -0.4208216 0.0000000 3.4330170 0.0000000 0.0090973 0.0000000 2.7428344 25 Sr 2.6382985 0.0000000 0.4208216 0.0000000 3.4330170 0.0000000 -0.0090973 0.0000000 2.7428344 26 Sr 2.6382985 0.0000000 -0.4208216 0.0000000 3.4330170 0.0000000 0.0090973 0.0000000 2.7428344 27 Sr 2.5789590 0.3574830 -0.2084072 0.0165987 2.1142064 0.6072288 -0.1237504 0.2318055 2.3287908 28 Sr 2.5789590 -0.3574830 -0.2084072 -0.0165987 2.1142064 -0.6072288 -0.1237504 -0.2318055 2.3287908 29 Ta 0.9991573 0.0000000 0.1216199 0.0000000 2.8747482 0.0000000 -0.1682943 0.0000000 1.8926932 30 Ta 0.9991573 0.0000000 -0.1216199 0.0000000 2.8747482 0.0000000 0.1682943 0.0000000 1.8926932 31 Ta 0.9991573 0.0000000 0.1216199 0.0000000 2.8747482 0.0000000 -0.1682943 0.0000000 1.8926932 32 Ta 0.9991573 0.0000000 -0.1216199 0.0000000 2.8747482 0.0000000 0.1682943 0.0000000 1.8926932 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2432 Number of blocks in projector: 2432 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 320 Use standard eigh solver. Tree of FC basis block matrices: - (2432, 2394), data: False |-- (320, 314), data: True |-- (320, 314), data: True |-- (320, 314), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 0.869 Solver_block: 200 / 480 - Time: 0.756 Solver_block: 300 / 480 - Time: 0.766 Solver_block: 400 / 480 - Time: 0.764 Solver_block: 480 / 480 - Time: 0.613 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.933 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2432 Number of blocks in projector: 2432 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 320 Use standard eigh solver. Tree of FC basis block matrices: - (2432, 2394), data: False |-- (320, 314), data: True |-- (320, 314), data: True |-- (320, 314), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), 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 04:14:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:14:19]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.355797440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.639894399999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.862289550000000 Atomic positions (fractional): 1 O 0.63612104276595 0.25000000000000 0.94459860747196 15.999 2 O 0.13612104276595 0.25000000000000 0.55540139252804 15.999 3 O 0.36387895723405 0.75000000000000 0.05540139252804 15.999 4 O 0.86387895723405 0.75000000000000 0.44459860747196 15.999 5 As 0.23299800537706 0.75000000000000 0.63753382411468 74.922 6 As 0.73299800537705 0.75000000000000 0.86246617588532 74.922 7 As 0.76700199462295 0.25000000000000 0.36246617588532 74.922 8 As 0.26700199462294 0.25000000000000 0.13753382411468 74.922 9 As 0.23635885298752 0.45299454002352 0.87704831761483 74.922 10 As 0.73635885298752 0.04700545997648 0.62295168238517 74.922 11 As 0.23635885298752 0.04700545997648 0.87704831761483 74.922 12 As 0.73635885298752 0.45299454002352 0.62295168238517 74.922 13 As 0.76364114701248 0.54700545997648 0.12295168238517 74.922 14 As 0.26364114701248 0.54700545997648 0.37704831761482 74.922 15 As 0.26364114701248 0.95299454002352 0.37704831761482 74.922 16 As 0.76364114701248 0.95299454002352 0.12295168238517 74.922 17 Sr 0.24549005637832 0.04297120990222 0.62857744191532 87.620 18 Sr 0.74549005637832 0.45702879009778 0.87142255808468 87.620 19 Sr 0.75450994362168 0.54297120990222 0.37142255808468 87.620 20 Sr 0.25450994362168 0.95702879009778 0.12857744191532 87.620 21 Sr 0.24549005637832 0.45702879009778 0.62857744191532 87.620 22 Sr 0.75450994362168 0.95702879009778 0.37142255808468 87.620 23 Sr 0.77108644012795 0.25000000000000 0.12740370291010 87.620 24 Sr 0.27108644012795 0.25000000000000 0.37259629708990 87.620 25 Sr 0.22891355987205 0.75000000000000 0.87259629708990 87.620 26 Sr 0.72891355987205 0.75000000000000 0.62740370291010 87.620 27 Sr 0.25450994362168 0.54297120990222 0.12857744191532 87.620 28 Sr 0.74549005637832 0.04297120990222 0.87142255808468 87.620 29 Ta 0.34095958817729 0.25000000000000 0.95159085471538 180.948 30 Ta 0.84095958817729 0.25000000000000 0.54840914528462 180.948 31 Ta 0.65904041182271 0.75000000000000 0.04840914528461 180.948 32 Ta 0.15904041182271 0.75000000000000 0.45159085471539 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.711594880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 21.279788799999995 0.000000000000000 c 0.000000000000000 0.000000000000000 12.862289550000000 Atomic positions (fractional): 1 O 0.31806052138298 0.12500000000000 0.94459860747196 15.999 > 1 2 O 0.81806052138298 0.12500000000000 0.94459860747196 15.999 > 1 3 O 0.31806052138298 0.62500000000000 0.94459860747196 15.999 > 1 4 O 0.81806052138298 0.62500000000000 0.94459860747196 15.999 > 1 5 O 0.06806052138298 0.12500000000000 0.55540139252804 15.999 > 5 6 O 0.56806052138298 0.12500000000000 0.55540139252804 15.999 > 5 7 O 0.06806052138298 0.62500000000000 0.55540139252804 15.999 > 5 8 O 0.56806052138298 0.62500000000000 0.55540139252804 15.999 > 5 9 O 0.18193947861702 0.37500000000000 0.05540139252804 15.999 > 9 10 O 0.68193947861702 0.37500000000000 0.05540139252804 15.999 > 9 11 O 0.18193947861702 0.87500000000000 0.05540139252804 15.999 > 9 12 O 0.68193947861702 0.87500000000000 0.05540139252804 15.999 > 9 13 O 0.43193947861702 0.37500000000000 0.44459860747196 15.999 > 13 14 O 0.93193947861702 0.37500000000000 0.44459860747196 15.999 > 13 15 O 0.43193947861702 0.87500000000000 0.44459860747196 15.999 > 13 16 O 0.93193947861702 0.87500000000000 0.44459860747196 15.999 > 13 17 As 0.11649900268853 0.37500000000000 0.63753382411468 74.922 > 17 18 As 0.61649900268853 0.37500000000000 0.63753382411468 74.922 > 17 19 As 0.11649900268853 0.87500000000000 0.63753382411468 74.922 > 17 20 As 0.61649900268853 0.87500000000000 0.63753382411468 74.922 > 17 21 As 0.36649900268853 0.37500000000000 0.86246617588532 74.922 > 21 22 As 0.86649900268853 0.37500000000000 0.86246617588532 74.922 > 21 23 As 0.36649900268853 0.87500000000000 0.86246617588532 74.922 > 21 24 As 0.86649900268853 0.87500000000000 0.86246617588532 74.922 > 21 25 As 0.38350099731147 0.12500000000000 0.36246617588532 74.922 > 25 26 As 0.88350099731147 0.12500000000000 0.36246617588532 74.922 > 25 27 As 0.38350099731147 0.62500000000000 0.36246617588532 74.922 > 25 28 As 0.88350099731147 0.62500000000000 0.36246617588532 74.922 > 25 29 As 0.13350099731147 0.12500000000000 0.13753382411468 74.922 > 29 30 As 0.63350099731147 0.12500000000000 0.13753382411468 74.922 > 29 31 As 0.13350099731147 0.62500000000000 0.13753382411468 74.922 > 29 32 As 0.63350099731147 0.62500000000000 0.13753382411468 74.922 > 29 33 As 0.11817942649376 0.22649727001176 0.87704831761483 74.922 > 33 34 As 0.61817942649376 0.22649727001176 0.87704831761483 74.922 > 33 35 As 0.11817942649376 0.72649727001176 0.87704831761483 74.922 > 33 36 As 0.61817942649376 0.72649727001176 0.87704831761483 74.922 > 33 37 As 0.36817942649376 0.02350272998824 0.62295168238517 74.922 > 37 38 As 0.86817942649376 0.02350272998824 0.62295168238517 74.922 > 37 39 As 0.36817942649376 0.52350272998824 0.62295168238517 74.922 > 37 40 As 0.86817942649376 0.52350272998824 0.62295168238517 74.922 > 37 41 As 0.11817942649376 0.02350272998824 0.87704831761483 74.922 > 41 42 As 0.61817942649376 0.02350272998824 0.87704831761483 74.922 > 41 43 As 0.11817942649376 0.52350272998824 0.87704831761483 74.922 > 41 44 As 0.61817942649376 0.52350272998824 0.87704831761483 74.922 > 41 45 As 0.36817942649376 0.22649727001176 0.62295168238517 74.922 > 45 46 As 0.86817942649376 0.22649727001176 0.62295168238517 74.922 > 45 47 As 0.36817942649376 0.72649727001176 0.62295168238517 74.922 > 45 48 As 0.86817942649376 0.72649727001176 0.62295168238517 74.922 > 45 49 As 0.38182057350624 0.27350272998824 0.12295168238517 74.922 > 49 50 As 0.88182057350624 0.27350272998824 0.12295168238517 74.922 > 49 51 As 0.38182057350624 0.77350272998824 0.12295168238517 74.922 > 49 52 As 0.88182057350624 0.77350272998824 0.12295168238517 74.922 > 49 53 As 0.13182057350624 0.27350272998824 0.37704831761482 74.922 > 53 54 As 0.63182057350624 0.27350272998824 0.37704831761482 74.922 > 53 55 As 0.13182057350624 0.77350272998824 0.37704831761482 74.922 > 53 56 As 0.63182057350624 0.77350272998824 0.37704831761482 74.922 > 53 57 As 0.13182057350624 0.47649727001176 0.37704831761482 74.922 > 57 58 As 0.63182057350624 0.47649727001176 0.37704831761482 74.922 > 57 59 As 0.13182057350624 0.97649727001176 0.37704831761482 74.922 > 57 60 As 0.63182057350624 0.97649727001176 0.37704831761482 74.922 > 57 61 As 0.38182057350624 0.47649727001176 0.12295168238517 74.922 > 61 62 As 0.88182057350624 0.47649727001176 0.12295168238517 74.922 > 61 63 As 0.38182057350624 0.97649727001176 0.12295168238517 74.922 > 61 64 As 0.88182057350624 0.97649727001176 0.12295168238517 74.922 > 61 65 Sr 0.12274502818916 0.02148560495111 0.62857744191532 87.620 > 65 66 Sr 0.62274502818916 0.02148560495111 0.62857744191532 87.620 > 65 67 Sr 0.12274502818916 0.52148560495111 0.62857744191532 87.620 > 65 68 Sr 0.62274502818916 0.52148560495111 0.62857744191532 87.620 > 65 69 Sr 0.37274502818916 0.22851439504889 0.87142255808468 87.620 > 69 70 Sr 0.87274502818916 0.22851439504889 0.87142255808468 87.620 > 69 71 Sr 0.37274502818916 0.72851439504889 0.87142255808468 87.620 > 69 72 Sr 0.87274502818916 0.72851439504889 0.87142255808468 87.620 > 69 73 Sr 0.37725497181084 0.27148560495111 0.37142255808468 87.620 > 73 74 Sr 0.87725497181084 0.27148560495111 0.37142255808468 87.620 > 73 75 Sr 0.37725497181084 0.77148560495111 0.37142255808468 87.620 > 73 76 Sr 0.87725497181084 0.77148560495111 0.37142255808468 87.620 > 73 77 Sr 0.12725497181084 0.47851439504889 0.12857744191532 87.620 > 77 78 Sr 0.62725497181084 0.47851439504889 0.12857744191532 87.620 > 77 79 Sr 0.12725497181084 0.97851439504889 0.12857744191532 87.620 > 77 80 Sr 0.62725497181084 0.97851439504889 0.12857744191532 87.620 > 77 81 Sr 0.12274502818916 0.22851439504889 0.62857744191532 87.620 > 81 82 Sr 0.62274502818916 0.22851439504889 0.62857744191532 87.620 > 81 83 Sr 0.12274502818916 0.72851439504889 0.62857744191532 87.620 > 81 84 Sr 0.62274502818916 0.72851439504889 0.62857744191532 87.620 > 81 85 Sr 0.37725497181084 0.47851439504889 0.37142255808468 87.620 > 85 86 Sr 0.87725497181084 0.47851439504889 0.37142255808468 87.620 > 85 87 Sr 0.37725497181084 0.97851439504889 0.37142255808468 87.620 > 85 88 Sr 0.87725497181084 0.97851439504889 0.37142255808468 87.620 > 85 89 Sr 0.38554322006398 0.12500000000000 0.12740370291010 87.620 > 89 90 Sr 0.88554322006398 0.12500000000000 0.12740370291010 87.620 > 89 91 Sr 0.38554322006398 0.62500000000000 0.12740370291010 87.620 > 89 92 Sr 0.88554322006398 0.62500000000000 0.12740370291010 87.620 > 89 93 Sr 0.13554322006398 0.12500000000000 0.37259629708990 87.620 > 93 94 Sr 0.63554322006398 0.12500000000000 0.37259629708990 87.620 > 93 95 Sr 0.13554322006398 0.62500000000000 0.37259629708990 87.620 > 93 96 Sr 0.63554322006398 0.62500000000000 0.37259629708990 87.620 > 93 97 Sr 0.11445677993602 0.37500000000000 0.87259629708990 87.620 > 97 98 Sr 0.61445677993602 0.37500000000000 0.87259629708990 87.620 > 97 99 Sr 0.11445677993602 0.87500000000000 0.87259629708990 87.620 > 97 100 Sr 0.61445677993602 0.87500000000000 0.87259629708990 87.620 > 97 101 Sr 0.36445677993602 0.37500000000000 0.62740370291010 87.620 > 101 102 Sr 0.86445677993602 0.37500000000000 0.62740370291010 87.620 > 101 103 Sr 0.36445677993602 0.87500000000000 0.62740370291010 87.620 > 101 104 Sr 0.86445677993602 0.87500000000000 0.62740370291010 87.620 > 101 105 Sr 0.12725497181084 0.27148560495111 0.12857744191532 87.620 > 105 106 Sr 0.62725497181084 0.27148560495111 0.12857744191532 87.620 > 105 107 Sr 0.12725497181084 0.77148560495111 0.12857744191532 87.620 > 105 108 Sr 0.62725497181084 0.77148560495111 0.12857744191532 87.620 > 105 109 Sr 0.37274502818916 0.02148560495111 0.87142255808468 87.620 > 109 110 Sr 0.87274502818916 0.02148560495111 0.87142255808468 87.620 > 109 111 Sr 0.37274502818916 0.52148560495111 0.87142255808468 87.620 > 109 112 Sr 0.87274502818916 0.52148560495111 0.87142255808468 87.620 > 109 113 Ta 0.17047979408865 0.12500000000000 0.95159085471538 180.948 > 113 114 Ta 0.67047979408865 0.12500000000000 0.95159085471538 180.948 > 113 115 Ta 0.17047979408865 0.62500000000000 0.95159085471538 180.948 > 113 116 Ta 0.67047979408865 0.62500000000000 0.95159085471538 180.948 > 113 117 Ta 0.42047979408865 0.12500000000000 0.54840914528462 180.948 > 117 118 Ta 0.92047979408865 0.12500000000000 0.54840914528462 180.948 > 117 119 Ta 0.42047979408865 0.62500000000000 0.54840914528462 180.948 > 117 120 Ta 0.92047979408865 0.62500000000000 0.54840914528462 180.948 > 117 121 Ta 0.32952020591135 0.37500000000000 0.04840914528461 180.948 > 121 122 Ta 0.82952020591135 0.37500000000000 0.04840914528461 180.948 > 121 123 Ta 0.32952020591135 0.87500000000000 0.04840914528461 180.948 > 121 124 Ta 0.82952020591135 0.87500000000000 0.04840914528461 180.948 > 121 125 Ta 0.07952020591135 0.37500000000000 0.45159085471539 180.948 > 125 126 Ta 0.57952020591135 0.37500000000000 0.45159085471539 180.948 > 125 127 Ta 0.07952020591135 0.87500000000000 0.45159085471539 180.948 > 125 128 Ta 0.57952020591135 0.87500000000000 0.45159085471539 180.948 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4278112 0.0000000 0.0000000 0.0000000 8.7926796 0.0000000 0.0000000 0.0000000 8.4590208 -------------------------- Born effective charges -------------------------- 1 O -3.2967168 0.0000000 -0.0673622 0.0000000 -1.6886079 0.0000000 0.2513198 0.0000000 -1.2955911 2 O -3.2967168 0.0000000 0.0673622 0.0000000 -1.6886079 0.0000000 -0.2513198 0.0000000 -1.2955911 3 O -3.2967168 0.0000000 -0.0673622 0.0000000 -1.6886079 0.0000000 0.2513198 0.0000000 -1.2955911 4 O -3.2967168 0.0000000 0.0673622 0.0000000 -1.6886079 0.0000000 -0.2513198 0.0000000 -1.2955911 5 As -1.7349378 0.0000000 -0.1775129 0.0000000 -1.8746758 0.0000000 -0.2482152 0.0000000 -3.7644457 6 As -1.7349378 0.0000000 0.1775129 0.0000000 -1.8746758 0.0000000 0.2482152 0.0000000 -3.7644457 7 As -1.7349378 0.0000000 -0.1775129 0.0000000 -1.8746758 0.0000000 -0.2482152 0.0000000 -3.7644457 8 As -1.7349378 0.0000000 0.1775129 0.0000000 -1.8746758 0.0000000 0.2482152 0.0000000 -3.7644457 9 As -1.8818596 0.2723201 -0.1089246 0.4966170 -3.4864472 0.7751134 -0.1807276 1.0415603 -2.1165361 10 As -1.8818596 -0.2723201 0.1089246 -0.4966170 -3.4864472 0.7751134 0.1807276 1.0415603 -2.1165361 11 As -1.8818596 -0.2723201 -0.1089246 -0.4966170 -3.4864472 -0.7751134 -0.1807276 -1.0415603 -2.1165361 12 As -1.8818596 0.2723201 0.1089246 0.4966170 -3.4864472 -0.7751134 0.1807276 -1.0415603 -2.1165361 13 As -1.8818596 0.2723201 -0.1089246 0.4966170 -3.4864472 0.7751134 -0.1807276 1.0415603 -2.1165361 14 As -1.8818596 0.2723201 0.1089246 0.4966170 -3.4864472 -0.7751134 0.1807276 -1.0415603 -2.1165361 15 As -1.8818596 -0.2723201 0.1089246 -0.4966170 -3.4864472 0.7751134 0.1807276 1.0415603 -2.1165361 16 As -1.8818596 -0.2723201 -0.1089246 -0.4966170 -3.4864472 -0.7751134 -0.1807276 -1.0415603 -2.1165361 17 Sr 2.5789590 -0.3574830 0.2084072 -0.0165987 2.1142064 0.6072288 0.1237504 0.2318055 2.3287908 18 Sr 2.5789590 0.3574830 -0.2084072 0.0165987 2.1142064 0.6072288 -0.1237504 0.2318055 2.3287908 19 Sr 2.5789590 0.3574830 0.2084072 0.0165987 2.1142064 -0.6072288 0.1237504 -0.2318055 2.3287908 20 Sr 2.5789590 -0.3574830 -0.2084072 -0.0165987 2.1142064 -0.6072288 -0.1237504 -0.2318055 2.3287908 21 Sr 2.5789590 0.3574830 0.2084072 0.0165987 2.1142064 -0.6072288 0.1237504 -0.2318055 2.3287908 22 Sr 2.5789590 -0.3574830 0.2084072 -0.0165987 2.1142064 0.6072288 0.1237504 0.2318055 2.3287908 23 Sr 2.6382985 0.0000000 0.4208216 0.0000000 3.4330170 0.0000000 -0.0090973 0.0000000 2.7428344 24 Sr 2.6382985 0.0000000 -0.4208216 0.0000000 3.4330170 0.0000000 0.0090973 0.0000000 2.7428344 25 Sr 2.6382985 0.0000000 0.4208216 0.0000000 3.4330170 0.0000000 -0.0090973 0.0000000 2.7428344 26 Sr 2.6382985 0.0000000 -0.4208216 0.0000000 3.4330170 0.0000000 0.0090973 0.0000000 2.7428344 27 Sr 2.5789590 0.3574830 -0.2084072 0.0165987 2.1142064 0.6072288 -0.1237504 0.2318055 2.3287908 28 Sr 2.5789590 -0.3574830 -0.2084072 -0.0165987 2.1142064 -0.6072288 -0.1237504 -0.2318055 2.3287908 29 Ta 0.9991573 0.0000000 0.1216199 0.0000000 2.8747482 0.0000000 -0.1682943 0.0000000 1.8926932 30 Ta 0.9991573 0.0000000 -0.1216199 0.0000000 2.8747482 0.0000000 0.1682943 0.0000000 1.8926932 31 Ta 0.9991573 0.0000000 0.1216199 0.0000000 2.8747482 0.0000000 -0.1682943 0.0000000 1.8926932 32 Ta 0.9991573 0.0000000 -0.1216199 0.0000000 2.8747482 0.0000000 0.1682943 0.0000000 1.8926932 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xz) -0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:14:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:14:51]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.355797440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.639894399999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.862289550000000 Atomic positions (fractional): 1 O 0.63612104276595 0.25000000000000 0.94459860747196 15.999 2 O 0.13612104276595 0.25000000000000 0.55540139252804 15.999 3 O 0.36387895723405 0.75000000000000 0.05540139252804 15.999 4 O 0.86387895723405 0.75000000000000 0.44459860747196 15.999 5 As 0.23299800537706 0.75000000000000 0.63753382411468 74.922 6 As 0.73299800537705 0.75000000000000 0.86246617588532 74.922 7 As 0.76700199462295 0.25000000000000 0.36246617588532 74.922 8 As 0.26700199462294 0.25000000000000 0.13753382411468 74.922 9 As 0.23635885298752 0.45299454002352 0.87704831761483 74.922 10 As 0.73635885298752 0.04700545997648 0.62295168238517 74.922 11 As 0.23635885298752 0.04700545997648 0.87704831761483 74.922 12 As 0.73635885298752 0.45299454002352 0.62295168238517 74.922 13 As 0.76364114701248 0.54700545997648 0.12295168238517 74.922 14 As 0.26364114701248 0.54700545997648 0.37704831761482 74.922 15 As 0.26364114701248 0.95299454002352 0.37704831761482 74.922 16 As 0.76364114701248 0.95299454002352 0.12295168238517 74.922 17 Sr 0.24549005637832 0.04297120990222 0.62857744191532 87.620 18 Sr 0.74549005637832 0.45702879009778 0.87142255808468 87.620 19 Sr 0.75450994362168 0.54297120990222 0.37142255808468 87.620 20 Sr 0.25450994362168 0.95702879009778 0.12857744191532 87.620 21 Sr 0.24549005637832 0.45702879009778 0.62857744191532 87.620 22 Sr 0.75450994362168 0.95702879009778 0.37142255808468 87.620 23 Sr 0.77108644012795 0.25000000000000 0.12740370291010 87.620 24 Sr 0.27108644012795 0.25000000000000 0.37259629708990 87.620 25 Sr 0.22891355987205 0.75000000000000 0.87259629708990 87.620 26 Sr 0.72891355987205 0.75000000000000 0.62740370291010 87.620 27 Sr 0.25450994362168 0.54297120990222 0.12857744191532 87.620 28 Sr 0.74549005637832 0.04297120990222 0.87142255808468 87.620 29 Ta 0.34095958817729 0.25000000000000 0.95159085471538 180.948 30 Ta 0.84095958817729 0.25000000000000 0.54840914528462 180.948 31 Ta 0.65904041182271 0.75000000000000 0.04840914528461 180.948 32 Ta 0.15904041182271 0.75000000000000 0.45159085471539 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.711594880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 21.279788799999995 0.000000000000000 c 0.000000000000000 0.000000000000000 12.862289550000000 Atomic positions (fractional): 1 O 0.31806052138298 0.12500000000000 0.94459860747196 15.999 > 1 2 O 0.81806052138298 0.12500000000000 0.94459860747196 15.999 > 1 3 O 0.31806052138298 0.62500000000000 0.94459860747196 15.999 > 1 4 O 0.81806052138298 0.62500000000000 0.94459860747196 15.999 > 1 5 O 0.06806052138298 0.12500000000000 0.55540139252804 15.999 > 5 6 O 0.56806052138298 0.12500000000000 0.55540139252804 15.999 > 5 7 O 0.06806052138298 0.62500000000000 0.55540139252804 15.999 > 5 8 O 0.56806052138298 0.62500000000000 0.55540139252804 15.999 > 5 9 O 0.18193947861702 0.37500000000000 0.05540139252804 15.999 > 9 10 O 0.68193947861702 0.37500000000000 0.05540139252804 15.999 > 9 11 O 0.18193947861702 0.87500000000000 0.05540139252804 15.999 > 9 12 O 0.68193947861702 0.87500000000000 0.05540139252804 15.999 > 9 13 O 0.43193947861702 0.37500000000000 0.44459860747196 15.999 > 13 14 O 0.93193947861702 0.37500000000000 0.44459860747196 15.999 > 13 15 O 0.43193947861702 0.87500000000000 0.44459860747196 15.999 > 13 16 O 0.93193947861702 0.87500000000000 0.44459860747196 15.999 > 13 17 As 0.11649900268853 0.37500000000000 0.63753382411468 74.922 > 17 18 As 0.61649900268853 0.37500000000000 0.63753382411468 74.922 > 17 19 As 0.11649900268853 0.87500000000000 0.63753382411468 74.922 > 17 20 As 0.61649900268853 0.87500000000000 0.63753382411468 74.922 > 17 21 As 0.36649900268853 0.37500000000000 0.86246617588532 74.922 > 21 22 As 0.86649900268853 0.37500000000000 0.86246617588532 74.922 > 21 23 As 0.36649900268853 0.87500000000000 0.86246617588532 74.922 > 21 24 As 0.86649900268853 0.87500000000000 0.86246617588532 74.922 > 21 25 As 0.38350099731147 0.12500000000000 0.36246617588532 74.922 > 25 26 As 0.88350099731147 0.12500000000000 0.36246617588532 74.922 > 25 27 As 0.38350099731147 0.62500000000000 0.36246617588532 74.922 > 25 28 As 0.88350099731147 0.62500000000000 0.36246617588532 74.922 > 25 29 As 0.13350099731147 0.12500000000000 0.13753382411468 74.922 > 29 30 As 0.63350099731147 0.12500000000000 0.13753382411468 74.922 > 29 31 As 0.13350099731147 0.62500000000000 0.13753382411468 74.922 > 29 32 As 0.63350099731147 0.62500000000000 0.13753382411468 74.922 > 29 33 As 0.11817942649376 0.22649727001176 0.87704831761483 74.922 > 33 34 As 0.61817942649376 0.22649727001176 0.87704831761483 74.922 > 33 35 As 0.11817942649376 0.72649727001176 0.87704831761483 74.922 > 33 36 As 0.61817942649376 0.72649727001176 0.87704831761483 74.922 > 33 37 As 0.36817942649376 0.02350272998824 0.62295168238517 74.922 > 37 38 As 0.86817942649376 0.02350272998824 0.62295168238517 74.922 > 37 39 As 0.36817942649376 0.52350272998824 0.62295168238517 74.922 > 37 40 As 0.86817942649376 0.52350272998824 0.62295168238517 74.922 > 37 41 As 0.11817942649376 0.02350272998824 0.87704831761483 74.922 > 41 42 As 0.61817942649376 0.02350272998824 0.87704831761483 74.922 > 41 43 As 0.11817942649376 0.52350272998824 0.87704831761483 74.922 > 41 44 As 0.61817942649376 0.52350272998824 0.87704831761483 74.922 > 41 45 As 0.36817942649376 0.22649727001176 0.62295168238517 74.922 > 45 46 As 0.86817942649376 0.22649727001176 0.62295168238517 74.922 > 45 47 As 0.36817942649376 0.72649727001176 0.62295168238517 74.922 > 45 48 As 0.86817942649376 0.72649727001176 0.62295168238517 74.922 > 45 49 As 0.38182057350624 0.27350272998824 0.12295168238517 74.922 > 49 50 As 0.88182057350624 0.27350272998824 0.12295168238517 74.922 > 49 51 As 0.38182057350624 0.77350272998824 0.12295168238517 74.922 > 49 52 As 0.88182057350624 0.77350272998824 0.12295168238517 74.922 > 49 53 As 0.13182057350624 0.27350272998824 0.37704831761482 74.922 > 53 54 As 0.63182057350624 0.27350272998824 0.37704831761482 74.922 > 53 55 As 0.13182057350624 0.77350272998824 0.37704831761482 74.922 > 53 56 As 0.63182057350624 0.77350272998824 0.37704831761482 74.922 > 53 57 As 0.13182057350624 0.47649727001176 0.37704831761482 74.922 > 57 58 As 0.63182057350624 0.47649727001176 0.37704831761482 74.922 > 57 59 As 0.13182057350624 0.97649727001176 0.37704831761482 74.922 > 57 60 As 0.63182057350624 0.97649727001176 0.37704831761482 74.922 > 57 61 As 0.38182057350624 0.47649727001176 0.12295168238517 74.922 > 61 62 As 0.88182057350624 0.47649727001176 0.12295168238517 74.922 > 61 63 As 0.38182057350624 0.97649727001176 0.12295168238517 74.922 > 61 64 As 0.88182057350624 0.97649727001176 0.12295168238517 74.922 > 61 65 Sr 0.12274502818916 0.02148560495111 0.62857744191532 87.620 > 65 66 Sr 0.62274502818916 0.02148560495111 0.62857744191532 87.620 > 65 67 Sr 0.12274502818916 0.52148560495111 0.62857744191532 87.620 > 65 68 Sr 0.62274502818916 0.52148560495111 0.62857744191532 87.620 > 65 69 Sr 0.37274502818916 0.22851439504889 0.87142255808468 87.620 > 69 70 Sr 0.87274502818916 0.22851439504889 0.87142255808468 87.620 > 69 71 Sr 0.37274502818916 0.72851439504889 0.87142255808468 87.620 > 69 72 Sr 0.87274502818916 0.72851439504889 0.87142255808468 87.620 > 69 73 Sr 0.37725497181084 0.27148560495111 0.37142255808468 87.620 > 73 74 Sr 0.87725497181084 0.27148560495111 0.37142255808468 87.620 > 73 75 Sr 0.37725497181084 0.77148560495111 0.37142255808468 87.620 > 73 76 Sr 0.87725497181084 0.77148560495111 0.37142255808468 87.620 > 73 77 Sr 0.12725497181084 0.47851439504889 0.12857744191532 87.620 > 77 78 Sr 0.62725497181084 0.47851439504889 0.12857744191532 87.620 > 77 79 Sr 0.12725497181084 0.97851439504889 0.12857744191532 87.620 > 77 80 Sr 0.62725497181084 0.97851439504889 0.12857744191532 87.620 > 77 81 Sr 0.12274502818916 0.22851439504889 0.62857744191532 87.620 > 81 82 Sr 0.62274502818916 0.22851439504889 0.62857744191532 87.620 > 81 83 Sr 0.12274502818916 0.72851439504889 0.62857744191532 87.620 > 81 84 Sr 0.62274502818916 0.72851439504889 0.62857744191532 87.620 > 81 85 Sr 0.37725497181084 0.47851439504889 0.37142255808468 87.620 > 85 86 Sr 0.87725497181084 0.47851439504889 0.37142255808468 87.620 > 85 87 Sr 0.37725497181084 0.97851439504889 0.37142255808468 87.620 > 85 88 Sr 0.87725497181084 0.97851439504889 0.37142255808468 87.620 > 85 89 Sr 0.38554322006398 0.12500000000000 0.12740370291010 87.620 > 89 90 Sr 0.88554322006398 0.12500000000000 0.12740370291010 87.620 > 89 91 Sr 0.38554322006398 0.62500000000000 0.12740370291010 87.620 > 89 92 Sr 0.88554322006398 0.62500000000000 0.12740370291010 87.620 > 89 93 Sr 0.13554322006398 0.12500000000000 0.37259629708990 87.620 > 93 94 Sr 0.63554322006398 0.12500000000000 0.37259629708990 87.620 > 93 95 Sr 0.13554322006398 0.62500000000000 0.37259629708990 87.620 > 93 96 Sr 0.63554322006398 0.62500000000000 0.37259629708990 87.620 > 93 97 Sr 0.11445677993602 0.37500000000000 0.87259629708990 87.620 > 97 98 Sr 0.61445677993602 0.37500000000000 0.87259629708990 87.620 > 97 99 Sr 0.11445677993602 0.87500000000000 0.87259629708990 87.620 > 97 100 Sr 0.61445677993602 0.87500000000000 0.87259629708990 87.620 > 97 101 Sr 0.36445677993602 0.37500000000000 0.62740370291010 87.620 > 101 102 Sr 0.86445677993602 0.37500000000000 0.62740370291010 87.620 > 101 103 Sr 0.36445677993602 0.87500000000000 0.62740370291010 87.620 > 101 104 Sr 0.86445677993602 0.87500000000000 0.62740370291010 87.620 > 101 105 Sr 0.12725497181084 0.27148560495111 0.12857744191532 87.620 > 105 106 Sr 0.62725497181084 0.27148560495111 0.12857744191532 87.620 > 105 107 Sr 0.12725497181084 0.77148560495111 0.12857744191532 87.620 > 105 108 Sr 0.62725497181084 0.77148560495111 0.12857744191532 87.620 > 105 109 Sr 0.37274502818916 0.02148560495111 0.87142255808468 87.620 > 109 110 Sr 0.87274502818916 0.02148560495111 0.87142255808468 87.620 > 109 111 Sr 0.37274502818916 0.52148560495111 0.87142255808468 87.620 > 109 112 Sr 0.87274502818916 0.52148560495111 0.87142255808468 87.620 > 109 113 Ta 0.17047979408865 0.12500000000000 0.95159085471538 180.948 > 113 114 Ta 0.67047979408865 0.12500000000000 0.95159085471538 180.948 > 113 115 Ta 0.17047979408865 0.62500000000000 0.95159085471538 180.948 > 113 116 Ta 0.67047979408865 0.62500000000000 0.95159085471538 180.948 > 113 117 Ta 0.42047979408865 0.12500000000000 0.54840914528462 180.948 > 117 118 Ta 0.92047979408865 0.12500000000000 0.54840914528462 180.948 > 117 119 Ta 0.42047979408865 0.62500000000000 0.54840914528462 180.948 > 117 120 Ta 0.92047979408865 0.62500000000000 0.54840914528462 180.948 > 117 121 Ta 0.32952020591135 0.37500000000000 0.04840914528461 180.948 > 121 122 Ta 0.82952020591135 0.37500000000000 0.04840914528461 180.948 > 121 123 Ta 0.32952020591135 0.87500000000000 0.04840914528461 180.948 > 121 124 Ta 0.82952020591135 0.87500000000000 0.04840914528461 180.948 > 121 125 Ta 0.07952020591135 0.37500000000000 0.45159085471539 180.948 > 125 126 Ta 0.57952020591135 0.37500000000000 0.45159085471539 180.948 > 125 127 Ta 0.07952020591135 0.87500000000000 0.45159085471539 180.948 > 125 128 Ta 0.57952020591135 0.87500000000000 0.45159085471539 180.948 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4278112 0.0000000 0.0000000 0.0000000 8.7926796 0.0000000 0.0000000 0.0000000 8.4590208 -------------------------- Born effective charges -------------------------- 1 O -3.2967168 0.0000000 -0.0673622 0.0000000 -1.6886079 0.0000000 0.2513198 0.0000000 -1.2955911 2 O -3.2967168 0.0000000 0.0673622 0.0000000 -1.6886079 0.0000000 -0.2513198 0.0000000 -1.2955911 3 O -3.2967168 0.0000000 -0.0673622 0.0000000 -1.6886079 0.0000000 0.2513198 0.0000000 -1.2955911 4 O -3.2967168 0.0000000 0.0673622 0.0000000 -1.6886079 0.0000000 -0.2513198 0.0000000 -1.2955911 5 As -1.7349378 0.0000000 -0.1775129 0.0000000 -1.8746758 0.0000000 -0.2482152 0.0000000 -3.7644457 6 As -1.7349378 0.0000000 0.1775129 0.0000000 -1.8746758 0.0000000 0.2482152 0.0000000 -3.7644457 7 As -1.7349378 0.0000000 -0.1775129 0.0000000 -1.8746758 0.0000000 -0.2482152 0.0000000 -3.7644457 8 As -1.7349378 0.0000000 0.1775129 0.0000000 -1.8746758 0.0000000 0.2482152 0.0000000 -3.7644457 9 As -1.8818596 0.2723201 -0.1089246 0.4966170 -3.4864472 0.7751134 -0.1807276 1.0415603 -2.1165361 10 As -1.8818596 -0.2723201 0.1089246 -0.4966170 -3.4864472 0.7751134 0.1807276 1.0415603 -2.1165361 11 As -1.8818596 -0.2723201 -0.1089246 -0.4966170 -3.4864472 -0.7751134 -0.1807276 -1.0415603 -2.1165361 12 As -1.8818596 0.2723201 0.1089246 0.4966170 -3.4864472 -0.7751134 0.1807276 -1.0415603 -2.1165361 13 As -1.8818596 0.2723201 -0.1089246 0.4966170 -3.4864472 0.7751134 -0.1807276 1.0415603 -2.1165361 14 As -1.8818596 0.2723201 0.1089246 0.4966170 -3.4864472 -0.7751134 0.1807276 -1.0415603 -2.1165361 15 As -1.8818596 -0.2723201 0.1089246 -0.4966170 -3.4864472 0.7751134 0.1807276 1.0415603 -2.1165361 16 As -1.8818596 -0.2723201 -0.1089246 -0.4966170 -3.4864472 -0.7751134 -0.1807276 -1.0415603 -2.1165361 17 Sr 2.5789590 -0.3574830 0.2084072 -0.0165987 2.1142064 0.6072288 0.1237504 0.2318055 2.3287908 18 Sr 2.5789590 0.3574830 -0.2084072 0.0165987 2.1142064 0.6072288 -0.1237504 0.2318055 2.3287908 19 Sr 2.5789590 0.3574830 0.2084072 0.0165987 2.1142064 -0.6072288 0.1237504 -0.2318055 2.3287908 20 Sr 2.5789590 -0.3574830 -0.2084072 -0.0165987 2.1142064 -0.6072288 -0.1237504 -0.2318055 2.3287908 21 Sr 2.5789590 0.3574830 0.2084072 0.0165987 2.1142064 -0.6072288 0.1237504 -0.2318055 2.3287908 22 Sr 2.5789590 -0.3574830 0.2084072 -0.0165987 2.1142064 0.6072288 0.1237504 0.2318055 2.3287908 23 Sr 2.6382985 0.0000000 0.4208216 0.0000000 3.4330170 0.0000000 -0.0090973 0.0000000 2.7428344 24 Sr 2.6382985 0.0000000 -0.4208216 0.0000000 3.4330170 0.0000000 0.0090973 0.0000000 2.7428344 25 Sr 2.6382985 0.0000000 0.4208216 0.0000000 3.4330170 0.0000000 -0.0090973 0.0000000 2.7428344 26 Sr 2.6382985 0.0000000 -0.4208216 0.0000000 3.4330170 0.0000000 0.0090973 0.0000000 2.7428344 27 Sr 2.5789590 0.3574830 -0.2084072 0.0165987 2.1142064 0.6072288 -0.1237504 0.2318055 2.3287908 28 Sr 2.5789590 -0.3574830 -0.2084072 -0.0165987 2.1142064 -0.6072288 -0.1237504 -0.2318055 2.3287908 29 Ta 0.9991573 0.0000000 0.1216199 0.0000000 2.8747482 0.0000000 -0.1682943 0.0000000 1.8926932 30 Ta 0.9991573 0.0000000 -0.1216199 0.0000000 2.8747482 0.0000000 0.1682943 0.0000000 1.8926932 31 Ta 0.9991573 0.0000000 0.1216199 0.0000000 2.8747482 0.0000000 -0.1682943 0.0000000 1.8926932 32 Ta 0.9991573 0.0000000 -0.1216199 0.0000000 2.8747482 0.0000000 0.1682943 0.0000000 1.8926932 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) 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 ... [ 8 5 4 ] 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: 0.44, Number of G-points: 307, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.380 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.811 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 0.000 0.000) 0.000 4.156 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 4.243 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.364 ( 0.000 0.000 0.000) 0.000 4.462 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 4.889 ( 0.000 0.000 0.000) 0.000 4.900 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 7.557 ( 0.000 0.000 0.000) 0.000 7.597 ( 0.000 0.000 0.000) 0.000 7.676 ( 0.000 0.000 0.000) 0.000 7.698 ( 0.000 0.000 0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 7.839 ( 0.000 0.000 0.000) 0.000 7.967 ( 0.000 0.000 0.000) 0.000 7.994 ( 0.000 0.000 0.000) 0.000 7.995 ( 0.000 0.000 0.000) 0.000 8.080 ( 0.000 0.000 0.000) 0.000 8.088 ( 0.000 0.000 0.000) 0.000 8.152 ( 0.000 0.000 0.000) 0.000 9.414 ( 0.000 0.000 0.000) 0.000 9.450 ( 0.000 0.000 0.000) 0.000 9.491 ( 0.000 0.000 0.000) 0.000 9.738 ( 0.000 0.000 0.000) 0.000 10.191 ( 0.000 0.000 0.000) 0.000 10.223 ( 0.000 0.000 0.000) 0.000 10.275 ( 0.000 0.000 0.000) 0.000 10.424 ( 0.000 0.000 0.000) 0.000 20.034 ( 0.000 0.000 0.000) 0.000 20.045 ( 0.000 0.000 0.000) 0.000 20.067 ( 0.000 0.000 0.000) 0.000 20.135 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 17.678 0.000 0.000) 17.678 0.373 ( 18.862 0.000 0.000) 18.862 0.783 ( 7.454 0.000 0.000) 7.454 0.828 ( 41.129 0.000 0.000) 41.129 1.153 ( 15.401 0.000 0.000) 15.401 1.348 ( 19.027 0.000 0.000) 19.027 1.627 ( 1.357 0.000 0.000) 1.357 1.666 ( 6.555 0.000 0.000) 6.555 1.671 ( 5.232 0.000 0.000) 5.232 1.730 ( 14.454 0.000 0.000) 14.454 1.829 ( 3.322 0.000 0.000) 3.322 1.832 ( 13.545 0.000 0.000) 13.545 1.840 ( 8.785 0.000 0.000) 8.785 1.895 ( 6.242 0.000 0.000) 6.242 2.052 ( 10.023 0.000 0.000) 10.023 2.058 ( 4.111 0.000 0.000) 4.111 2.172 ( 7.831 0.000 0.000) 7.831 2.187 ( 10.712 0.000 0.000) 10.712 2.332 ( -1.992 0.000 0.000) 1.992 2.400 ( -5.897 0.000 0.000) 5.897 2.409 ( -1.022 0.000 0.000) 1.022 2.439 ( 3.213 0.000 0.000) 3.213 2.509 ( 7.889 0.000 0.000) 7.889 2.611 ( 3.362 0.000 0.000) 3.362 2.623 ( -2.555 0.000 0.000) 2.555 2.817 ( 3.711 0.000 0.000) 3.711 2.862 ( 4.103 0.000 0.000) 4.103 2.922 ( 0.756 0.000 0.000) 0.756 3.017 ( -1.949 0.000 0.000) 1.949 3.142 ( -3.524 0.000 0.000) 3.524 3.200 ( -3.608 0.000 0.000) 3.608 3.239 ( 1.313 0.000 0.000) 1.313 3.310 ( 0.123 0.000 0.000) 0.123 3.330 ( -5.835 0.000 0.000) 5.835 3.347 ( -2.866 0.000 0.000) 2.866 3.361 ( 0.143 0.000 0.000) 0.143 3.461 ( -0.181 0.000 0.000) 0.181 3.463 ( -0.700 0.000 0.000) 0.700 3.543 ( -1.109 0.000 0.000) 1.109 3.553 ( 3.147 0.000 0.000) 3.147 3.583 ( 0.198 0.000 0.000) 0.198 3.632 ( 0.376 0.000 0.000) 0.376 3.641 ( -0.787 0.000 0.000) 0.787 3.691 ( -2.314 0.000 0.000) 2.314 3.721 ( -0.349 0.000 0.000) 0.349 3.726 ( -3.352 0.000 0.000) 3.352 3.766 ( 1.266 0.000 0.000) 1.266 3.774 ( 0.991 0.000 0.000) 0.991 3.800 ( -1.335 0.000 0.000) 1.335 3.948 ( -4.153 0.000 0.000) 4.153 3.975 ( -2.495 0.000 0.000) 2.495 4.015 ( -5.698 0.000 0.000) 5.698 4.155 ( -1.058 0.000 0.000) 1.058 4.171 ( -0.596 0.000 0.000) 0.596 4.205 ( -2.269 0.000 0.000) 2.269 4.207 ( -1.883 0.000 0.000) 1.883 4.229 ( -3.811 0.000 0.000) 3.811 4.272 ( -0.216 0.000 0.000) 0.216 4.291 ( -4.262 0.000 0.000) 4.262 4.342 ( -1.320 0.000 0.000) 1.320 4.395 ( 1.282 0.000 0.000) 1.282 4.434 ( -2.204 0.000 0.000) 2.204 4.514 ( -0.645 0.000 0.000) 0.645 4.589 ( 0.944 0.000 0.000) 0.944 4.597 ( 1.946 0.000 0.000) 1.946 4.628 ( 0.983 0.000 0.000) 0.983 4.674 ( 1.953 0.000 0.000) 1.953 4.765 ( 1.706 0.000 0.000) 1.706 4.889 ( 0.525 0.000 0.000) 0.525 4.948 ( 4.065 0.000 0.000) 4.065 5.039 ( 1.017 0.000 0.000) 1.017 5.625 ( -5.195 0.000 0.000) 5.195 7.566 ( 0.943 0.000 0.000) 0.943 7.606 ( 0.900 0.000 0.000) 0.900 7.677 ( 0.072 0.000 0.000) 0.072 7.735 ( -0.102 0.000 0.000) 0.102 7.828 ( 0.557 0.000 0.000) 0.557 7.859 ( 1.809 0.000 0.000) 1.809 7.960 ( -0.544 0.000 0.000) 0.544 7.997 ( 0.278 0.000 0.000) 0.278 8.006 ( 0.880 0.000 0.000) 0.880 8.061 ( -1.075 0.000 0.000) 1.075 8.121 ( 1.802 0.000 0.000) 1.802 8.154 ( 0.178 0.000 0.000) 0.178 9.407 ( -0.623 0.000 0.000) 0.623 9.444 ( -0.580 0.000 0.000) 0.580 9.478 ( -1.281 0.000 0.000) 1.281 9.712 ( -3.104 0.000 0.000) 3.104 10.182 ( -0.881 0.000 0.000) 0.881 10.210 ( -1.257 0.000 0.000) 1.257 10.263 ( -1.120 0.000 0.000) 1.120 10.400 ( -2.352 0.000 0.000) 2.352 20.047 ( 1.224 0.000 0.000) 1.224 20.063 ( 1.621 0.000 0.000) 1.621 20.162 ( 2.561 0.000 0.000) 2.561 20.572 ( -1.922 0.000 0.000) 1.922 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 14.955 0.000 0.000) 14.955 0.737 ( 18.059 0.000 0.000) 18.059 0.951 ( 8.468 0.000 0.000) 8.468 1.462 ( 12.927 0.000 0.000) 12.927 1.599 ( 36.319 0.000 0.000) 36.319 1.673 ( 3.317 0.000 0.000) 3.317 1.733 ( 14.268 0.000 0.000) 14.268 1.807 ( 6.179 0.000 0.000) 6.179 1.847 ( 15.860 0.000 0.000) 15.860 1.894 ( 3.866 0.000 0.000) 3.866 2.040 ( 9.410 0.000 0.000) 9.410 2.065 ( 17.772 0.000 0.000) 17.772 2.080 ( 11.072 0.000 0.000) 11.072 2.144 ( 14.132 0.000 0.000) 14.132 2.206 ( 13.401 0.000 0.000) 13.401 2.277 ( -3.469 0.000 0.000) 3.469 2.290 ( 12.566 0.000 0.000) 12.566 2.317 ( -0.180 0.000 0.000) 0.180 2.336 ( 7.097 0.000 0.000) 7.097 2.385 ( -1.079 0.000 0.000) 1.079 2.435 ( 12.303 0.000 0.000) 12.303 2.532 ( 6.621 0.000 0.000) 6.621 2.575 ( -1.446 0.000 0.000) 1.446 2.687 ( 8.958 0.000 0.000) 8.958 2.732 ( 9.424 0.000 0.000) 9.424 2.914 ( 0.507 0.000 0.000) 0.507 2.934 ( 8.528 0.000 0.000) 8.528 2.952 ( 2.479 0.000 0.000) 2.479 2.980 ( -0.916 0.000 0.000) 0.916 3.065 ( -4.141 0.000 0.000) 4.141 3.124 ( -3.922 0.000 0.000) 3.922 3.202 ( -6.744 0.000 0.000) 6.744 3.254 ( 0.285 0.000 0.000) 0.285 3.290 ( -2.440 0.000 0.000) 2.440 3.309 ( -0.414 0.000 0.000) 0.414 3.357 ( -1.413 0.000 0.000) 1.413 3.450 ( -1.150 0.000 0.000) 1.150 3.465 ( 1.805 0.000 0.000) 1.805 3.519 ( -1.274 0.000 0.000) 1.274 3.582 ( -0.416 0.000 0.000) 0.416 3.584 ( -1.698 0.000 0.000) 1.698 3.592 ( -5.689 0.000 0.000) 5.689 3.618 ( -1.500 0.000 0.000) 1.500 3.624 ( -6.025 0.000 0.000) 6.025 3.660 ( 0.572 0.000 0.000) 0.572 3.711 ( -0.714 0.000 0.000) 0.714 3.752 ( -3.512 0.000 0.000) 3.512 3.775 ( -1.555 0.000 0.000) 1.555 3.777 ( -0.950 0.000 0.000) 0.950 3.850 ( -5.423 0.000 0.000) 5.423 3.896 ( -5.792 0.000 0.000) 5.792 3.907 ( -4.190 0.000 0.000) 4.190 4.102 ( -3.911 0.000 0.000) 3.911 4.123 ( -5.512 0.000 0.000) 5.512 4.141 ( -3.712 0.000 0.000) 3.712 4.153 ( -3.153 0.000 0.000) 3.153 4.175 ( -0.830 0.000 0.000) 0.830 4.226 ( -0.897 0.000 0.000) 0.897 4.258 ( -1.281 0.000 0.000) 1.281 4.308 ( -1.915 0.000 0.000) 1.915 4.397 ( -1.436 0.000 0.000) 1.436 4.419 ( 1.248 0.000 0.000) 1.248 4.487 ( -2.176 0.000 0.000) 2.176 4.599 ( -0.085 0.000 0.000) 0.085 4.640 ( 2.192 0.000 0.000) 2.192 4.653 ( 1.400 0.000 0.000) 1.400 4.723 ( 2.769 0.000 0.000) 2.769 4.800 ( 1.587 0.000 0.000) 1.587 4.909 ( 1.463 0.000 0.000) 1.463 5.039 ( 4.712 0.000 0.000) 4.712 5.060 ( 0.896 0.000 0.000) 0.896 5.485 ( -8.505 0.000 0.000) 8.505 7.591 ( 1.478 0.000 0.000) 1.478 7.631 ( 1.536 0.000 0.000) 1.536 7.677 ( -0.131 0.000 0.000) 0.131 7.731 ( -0.336 0.000 0.000) 0.336 7.847 ( 1.330 0.000 0.000) 1.330 7.904 ( 2.689 0.000 0.000) 2.689 7.948 ( -0.691 0.000 0.000) 0.691 8.005 ( 0.497 0.000 0.000) 0.497 8.022 ( 0.639 0.000 0.000) 0.639 8.045 ( -0.654 0.000 0.000) 0.654 8.155 ( 1.609 0.000 0.000) 1.609 8.161 ( 0.597 0.000 0.000) 0.597 9.392 ( -0.852 0.000 0.000) 0.852 9.432 ( -0.437 0.000 0.000) 0.437 9.445 ( -1.987 0.000 0.000) 1.987 9.632 ( -4.732 0.000 0.000) 4.732 10.160 ( -1.198 0.000 0.000) 1.198 10.179 ( -1.780 0.000 0.000) 1.780 10.236 ( -1.468 0.000 0.000) 1.468 10.339 ( -3.582 0.000 0.000) 3.582 20.079 ( 1.944 0.000 0.000) 1.944 20.101 ( 2.065 0.000 0.000) 2.065 20.226 ( 3.687 0.000 0.000) 3.687 20.519 ( -3.284 0.000 0.000) 3.284 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 10.291 0.000 0.000) 10.291 1.076 ( 16.182 0.000 0.000) 16.182 1.077 ( 3.599 0.000 0.000) 3.599 1.547 ( -4.277 0.000 0.000) 4.277 1.754 ( 4.659 0.000 0.000) 4.659 1.876 ( 0.718 0.000 0.000) 0.718 1.923 ( 8.039 0.000 0.000) 8.039 1.983 ( 5.060 0.000 0.000) 5.060 2.134 ( 0.642 0.000 0.000) 0.642 2.189 ( -4.784 0.000 0.000) 4.784 2.201 ( 15.834 0.000 0.000) 15.834 2.218 ( 22.940 0.000 0.000) 22.940 2.286 ( 8.769 0.000 0.000) 8.769 2.325 ( 3.933 0.000 0.000) 3.933 2.378 ( 13.491 0.000 0.000) 13.491 2.396 ( 4.029 0.000 0.000) 4.029 2.410 ( 1.091 0.000 0.000) 1.091 2.431 ( 9.725 0.000 0.000) 9.725 2.488 ( 6.346 0.000 0.000) 6.346 2.558 ( 17.888 0.000 0.000) 17.888 2.605 ( 4.976 0.000 0.000) 4.976 2.622 ( 6.649 0.000 0.000) 6.649 2.699 ( 9.292 0.000 0.000) 9.292 2.826 ( 3.478 0.000 0.000) 3.478 2.911 ( 1.735 0.000 0.000) 1.735 2.966 ( 13.124 0.000 0.000) 13.124 2.992 ( -2.659 0.000 0.000) 2.659 2.995 ( 2.512 0.000 0.000) 2.512 3.004 ( 1.160 0.000 0.000) 1.160 3.048 ( -3.524 0.000 0.000) 3.524 3.069 ( -6.598 0.000 0.000) 6.598 3.137 ( 10.435 0.000 0.000) 10.435 3.251 ( -3.049 0.000 0.000) 3.049 3.254 ( -0.233 0.000 0.000) 0.233 3.284 ( -2.229 0.000 0.000) 2.229 3.300 ( -3.999 0.000 0.000) 3.999 3.386 ( -6.103 0.000 0.000) 6.103 3.428 ( -7.227 0.000 0.000) 7.227 3.485 ( -2.371 0.000 0.000) 2.371 3.518 ( 1.237 0.000 0.000) 1.237 3.525 ( -3.707 0.000 0.000) 3.707 3.534 ( -1.421 0.000 0.000) 1.421 3.558 ( -2.553 0.000 0.000) 2.553 3.586 ( -1.453 0.000 0.000) 1.453 3.644 ( -3.840 0.000 0.000) 3.840 3.673 ( -4.095 0.000 0.000) 4.095 3.709 ( 0.515 0.000 0.000) 0.515 3.712 ( -3.992 0.000 0.000) 3.992 3.737 ( -1.646 0.000 0.000) 1.646 3.743 ( -5.796 0.000 0.000) 5.796 3.801 ( -2.110 0.000 0.000) 2.110 3.835 ( -1.553 0.000 0.000) 1.553 3.979 ( -8.075 0.000 0.000) 8.075 4.025 ( -5.298 0.000 0.000) 5.298 4.101 ( 1.903 0.000 0.000) 1.903 4.125 ( 0.481 0.000 0.000) 0.481 4.182 ( 1.104 0.000 0.000) 1.104 4.222 ( -2.065 0.000 0.000) 2.065 4.231 ( 0.122 0.000 0.000) 0.122 4.270 ( -2.006 0.000 0.000) 2.006 4.374 ( -0.995 0.000 0.000) 0.995 4.410 ( -3.289 0.000 0.000) 3.289 4.471 ( 2.151 0.000 0.000) 2.151 4.580 ( -1.885 0.000 0.000) 1.885 4.675 ( 1.318 0.000 0.000) 1.318 4.678 ( 1.043 0.000 0.000) 1.043 4.775 ( 2.377 0.000 0.000) 2.377 4.820 ( 0.313 0.000 0.000) 0.313 4.950 ( 2.825 0.000 0.000) 2.825 5.063 ( -0.953 0.000 0.000) 0.953 5.123 ( 3.786 0.000 0.000) 3.786 5.316 ( -7.904 0.000 0.000) 7.904 7.621 ( 1.522 0.000 0.000) 1.522 7.660 ( 0.714 0.000 0.000) 0.714 7.674 ( 0.356 0.000 0.000) 0.356 7.720 ( -0.799 0.000 0.000) 0.799 7.877 ( 1.636 0.000 0.000) 1.636 7.932 ( -1.014 0.000 0.000) 1.014 7.959 ( 2.700 0.000 0.000) 2.700 8.015 ( 0.549 0.000 0.000) 0.549 8.026 ( -0.406 0.000 0.000) 0.406 8.034 ( -0.452 0.000 0.000) 0.452 8.176 ( 0.778 0.000 0.000) 0.778 8.180 ( 0.847 0.000 0.000) 0.847 9.378 ( -0.391 0.000 0.000) 0.391 9.406 ( -1.761 0.000 0.000) 1.761 9.434 ( 0.786 0.000 0.000) 0.786 9.539 ( -4.401 0.000 0.000) 4.401 10.140 ( -0.792 0.000 0.000) 0.792 10.147 ( -1.275 0.000 0.000) 1.275 10.214 ( -0.509 0.000 0.000) 0.509 10.270 ( -3.174 0.000 0.000) 3.174 20.117 ( 1.749 0.000 0.000) 1.749 20.135 ( 1.129 0.000 0.000) 1.129 20.300 ( 3.734 0.000 0.000) 3.734 20.448 ( -3.819 0.000 0.000) 3.819 ======================= Grid point 4 (5/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -3.774 0.000 0.000) 3.774 1.076 ( 3.774 0.000 0.000) 3.774 1.364 ( -12.767 0.000 0.000) 12.767 1.364 ( 12.767 0.000 0.000) 12.767 1.842 ( -3.743 0.000 0.000) 3.743 1.842 ( 3.743 0.000 0.000) 3.743 2.065 ( -6.086 0.000 0.000) 6.086 2.065 ( 6.086 0.000 0.000) 6.086 2.087 ( -5.383 0.000 0.000) 5.383 2.087 ( 5.383 0.000 0.000) 5.383 2.361 ( -0.780 0.000 0.000) 0.780 2.361 ( 0.780 0.000 0.000) 0.780 2.406 ( -3.200 0.000 0.000) 3.200 2.406 ( 3.200 0.000 0.000) 3.200 2.441 ( -1.443 0.000 0.000) 1.443 2.441 ( 1.443 0.000 0.000) 1.443 2.521 ( -2.436 0.000 0.000) 2.436 2.521 ( 2.436 0.000 0.000) 2.436 2.622 ( -4.601 0.000 0.000) 4.601 2.622 ( 4.601 0.000 0.000) 4.601 2.786 ( -7.626 0.000 0.000) 7.626 2.786 ( 7.626 0.000 0.000) 7.626 2.816 ( -3.346 0.000 0.000) 3.346 2.816 ( 3.346 0.000 0.000) 3.346 2.951 ( -0.103 0.000 0.000) 0.103 2.951 ( 0.103 0.000 0.000) 0.103 3.005 ( -2.029 0.000 0.000) 2.029 3.005 ( 2.029 0.000 0.000) 2.029 3.045 ( -8.957 0.000 0.000) 8.957 3.045 ( 8.957 0.000 0.000) 8.957 3.125 ( -11.037 0.000 0.000) 11.037 3.125 ( 11.037 0.000 0.000) 11.037 3.208 ( -4.966 0.000 0.000) 4.966 3.208 ( 4.966 0.000 0.000) 4.966 3.251 ( -0.356 0.000 0.000) 0.356 3.251 ( 0.356 0.000 0.000) 0.356 3.390 ( -7.392 0.000 0.000) 7.392 3.390 ( 7.392 0.000 0.000) 7.392 3.441 ( -6.536 0.000 0.000) 6.536 3.441 ( 6.536 0.000 0.000) 6.536 3.511 ( -1.520 0.000 0.000) 1.520 3.511 ( 1.520 0.000 0.000) 1.520 3.558 ( -2.792 0.000 0.000) 2.792 3.558 ( 2.792 0.000 0.000) 2.792 3.595 ( -0.470 0.000 0.000) 0.470 3.595 ( 0.470 0.000 0.000) 0.470 3.668 ( -0.622 0.000 0.000) 0.622 3.668 ( 0.622 0.000 0.000) 0.622 3.721 ( -0.530 0.000 0.000) 0.530 3.721 ( 0.530 0.000 0.000) 0.530 3.835 ( -4.748 0.000 0.000) 4.748 3.835 ( 4.748 0.000 0.000) 4.748 3.901 ( -6.022 0.000 0.000) 6.022 3.901 ( 6.022 0.000 0.000) 6.022 4.160 ( -2.537 0.000 0.000) 2.537 4.160 ( 2.537 0.000 0.000) 2.537 4.186 ( -4.815 0.000 0.000) 4.815 4.186 ( 4.815 0.000 0.000) 4.815 4.230 ( -2.026 0.000 0.000) 2.026 4.230 ( 2.026 0.000 0.000) 2.026 4.364 ( -0.499 0.000 0.000) 0.499 4.364 ( 0.499 0.000 0.000) 0.499 4.529 ( -3.138 0.000 0.000) 3.138 4.529 ( 3.138 0.000 0.000) 3.138 4.689 ( -0.028 0.000 0.000) 0.028 4.689 ( 0.028 0.000 0.000) 0.028 4.811 ( -1.207 0.000 0.000) 1.207 4.811 ( 1.207 0.000 0.000) 1.207 5.016 ( -3.485 0.000 0.000) 3.485 5.016 ( 3.485 0.000 0.000) 3.485 5.197 ( -4.294 0.000 0.000) 4.294 5.197 ( 4.294 0.000 0.000) 4.294 7.648 ( -1.162 0.000 0.000) 1.162 7.648 ( 1.162 0.000 0.000) 1.162 7.699 ( -1.349 0.000 0.000) 1.349 7.699 ( 1.349 0.000 0.000) 1.349 7.908 ( -1.439 0.000 0.000) 1.439 7.908 ( 1.439 0.000 0.000) 1.439 8.004 ( -1.777 0.000 0.000) 1.777 8.004 ( 1.777 0.000 0.000) 1.777 8.025 ( -0.472 0.000 0.000) 0.472 8.025 ( 0.472 0.000 0.000) 0.472 8.187 ( -0.188 0.000 0.000) 0.188 8.187 ( 0.188 0.000 0.000) 0.188 9.381 ( -0.728 0.000 0.000) 0.728 9.381 ( 0.728 0.000 0.000) 0.728 9.468 ( -2.707 0.000 0.000) 2.707 9.468 ( 2.707 0.000 0.000) 2.707 10.133 ( -0.160 0.000 0.000) 0.160 10.133 ( 0.160 0.000 0.000) 0.160 10.223 ( -1.457 0.000 0.000) 1.457 10.223 ( 1.457 0.000 0.000) 1.457 20.141 ( -0.507 0.000 0.000) 0.507 20.141 ( 0.507 0.000 0.000) 0.507 20.373 ( -3.761 0.000 0.000) 3.761 20.373 ( 3.761 0.000 0.000) 3.761 ======================= Grid point 9 (6/45) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 0.000 17.883 0.000) 17.883 0.353 ( 0.000 19.273 0.000) 19.273 0.846 ( 0.000 43.496 0.000) 43.496 1.027 ( 0.000 25.721 0.000) 25.721 1.047 ( 0.000 6.634 0.000) 6.634 1.172 ( 0.000 4.923 0.000) 4.923 1.400 ( 0.000 -12.643 0.000) 12.643 1.424 ( 0.000 -12.820 0.000) 12.820 1.619 ( 0.000 -3.866 0.000) 3.866 1.752 ( 0.000 5.566 0.000) 5.566 1.757 ( 0.000 12.354 0.000) 12.354 1.804 ( 0.000 -9.884 0.000) 9.884 1.848 ( 0.000 8.416 0.000) 8.416 1.913 ( 0.000 5.270 0.000) 5.270 1.917 ( 0.000 7.247 0.000) 7.247 2.096 ( 0.000 2.367 0.000) 2.367 2.097 ( 0.000 7.555 0.000) 7.555 2.196 ( 0.000 8.125 0.000) 8.125 2.388 ( 0.000 3.097 0.000) 3.097 2.398 ( 0.000 -2.471 0.000) 2.471 2.406 ( 0.000 -1.372 0.000) 1.372 2.455 ( 0.000 3.318 0.000) 3.318 2.482 ( 0.000 1.354 0.000) 1.354 2.522 ( 0.000 -4.598 0.000) 4.598 2.732 ( 0.000 7.225 0.000) 7.225 2.738 ( 0.000 -6.005 0.000) 6.005 2.748 ( 0.000 -3.282 0.000) 3.282 2.918 ( 0.000 -0.335 0.000) 0.335 2.969 ( 0.000 -11.092 0.000) 11.092 3.016 ( 0.000 -12.642 0.000) 12.642 3.113 ( 0.000 -10.947 0.000) 10.947 3.239 ( 0.000 2.079 0.000) 2.079 3.269 ( 0.000 -6.349 0.000) 6.349 3.295 ( 0.000 -0.953 0.000) 0.953 3.358 ( 0.000 -1.877 0.000) 1.877 3.382 ( 0.000 1.115 0.000) 1.115 3.403 ( 0.000 -6.106 0.000) 6.106 3.487 ( 0.000 1.244 0.000) 1.244 3.496 ( 0.000 -1.536 0.000) 1.536 3.525 ( 0.000 -5.700 0.000) 5.700 3.595 ( 0.000 -5.188 0.000) 5.188 3.625 ( 0.000 3.918 0.000) 3.918 3.679 ( 0.000 -5.840 0.000) 5.840 3.693 ( 0.000 -0.928 0.000) 0.928 3.761 ( 0.000 2.296 0.000) 2.296 3.795 ( 0.000 7.780 0.000) 7.780 3.829 ( 0.000 5.941 0.000) 5.941 3.908 ( 0.000 7.227 0.000) 7.227 3.999 ( 0.000 0.831 0.000) 0.831 4.020 ( 0.000 -3.875 0.000) 3.875 4.039 ( 0.000 4.141 0.000) 4.141 4.064 ( 0.000 -1.974 0.000) 1.974 4.166 ( 0.000 0.330 0.000) 0.330 4.179 ( 0.000 0.078 0.000) 0.078 4.199 ( 0.000 -1.690 0.000) 1.690 4.223 ( 0.000 -0.451 0.000) 0.451 4.277 ( 0.000 2.158 0.000) 2.158 4.277 ( 0.000 0.534 0.000) 0.534 4.298 ( 0.000 0.567 0.000) 0.567 4.359 ( 0.000 0.503 0.000) 0.503 4.366 ( 0.000 0.029 0.000) 0.029 4.379 ( 0.000 2.024 0.000) 2.024 4.418 ( 0.000 -8.737 0.000) 8.737 4.453 ( 0.000 -1.130 0.000) 1.130 4.547 ( 0.000 -7.369 0.000) 7.369 4.632 ( 0.000 -0.075 0.000) 0.075 4.671 ( 0.000 -5.000 0.000) 5.000 4.815 ( 0.000 -9.418 0.000) 9.418 4.950 ( 0.000 5.184 0.000) 5.184 4.975 ( 0.000 5.111 0.000) 5.111 4.979 ( 0.000 8.305 0.000) 8.305 5.112 ( 0.000 4.293 0.000) 4.293 7.569 ( 0.000 1.212 0.000) 1.212 7.604 ( 0.000 0.664 0.000) 0.664 7.663 ( 0.000 -1.141 0.000) 1.141 7.676 ( 0.000 -2.004 0.000) 2.004 7.829 ( 0.000 0.440 0.000) 0.440 7.844 ( 0.000 0.386 0.000) 0.386 7.987 ( 0.000 1.819 0.000) 1.819 8.024 ( 0.000 2.853 0.000) 2.853 8.081 ( 0.000 -0.771 0.000) 0.771 8.102 ( 0.000 2.304 0.000) 2.304 8.147 ( 0.000 -0.599 0.000) 0.599 8.273 ( 0.000 -1.934 0.000) 1.934 9.413 ( 0.000 -0.038 0.000) 0.038 9.442 ( 0.000 -0.772 0.000) 0.772 9.507 ( 0.000 1.645 0.000) 1.645 9.703 ( 0.000 -3.417 0.000) 3.417 10.221 ( 0.000 2.832 0.000) 2.832 10.289 ( 0.000 1.201 0.000) 1.201 10.449 ( 0.000 2.472 0.000) 2.472 10.607 ( 0.000 -1.632 0.000) 1.632 20.040 ( 0.000 0.665 0.000) 0.665 20.046 ( 0.000 0.070 0.000) 0.070 20.063 ( 0.000 -0.356 0.000) 0.356 20.122 ( 0.000 -1.316 0.000) 1.316 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.12 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 14.879 11.736 0.000) 18.951 0.719 ( 18.954 18.112 0.000) 26.216 1.055 ( 24.012 28.097 0.000) 36.960 1.070 ( 5.167 23.011 0.000) 23.584 1.212 ( 14.708 5.824 0.000) 15.819 1.371 ( 16.494 3.062 0.000) 16.776 1.471 ( 4.677 -10.538 0.000) 11.529 1.562 ( 14.856 -11.521 0.000) 18.800 1.732 ( 10.837 -2.264 0.000) 11.071 1.808 ( 5.171 11.875 0.000) 12.952 1.821 ( 6.313 4.848 0.000) 7.960 1.880 ( 4.725 -1.544 0.000) 4.971 1.953 ( 6.596 -0.849 0.000) 6.651 1.959 ( 11.178 7.919 0.000) 13.699 1.982 ( 6.415 4.963 0.000) 8.111 2.125 ( 2.855 6.330 0.000) 6.944 2.201 ( 9.797 1.786 0.000) 9.958 2.280 ( 7.597 7.876 0.000) 10.943 2.355 ( -2.816 1.891 0.000) 3.392 2.398 ( -0.825 -0.320 0.000) 0.885 2.446 ( -3.010 3.662 0.000) 4.741 2.470 ( 5.737 0.153 0.000) 5.739 2.495 ( 4.913 -0.416 0.000) 4.931 2.566 ( 4.746 -2.701 0.000) 5.460 2.648 ( -3.642 1.712 0.000) 4.025 2.771 ( 2.366 -4.280 0.000) 4.891 2.826 ( 3.510 -2.545 0.000) 4.336 2.931 ( 1.510 -0.207 0.000) 1.524 2.968 ( -0.265 -6.457 0.000) 6.463 3.004 ( -0.776 -13.364 0.000) 13.387 3.100 ( -0.899 -9.260 0.000) 9.303 3.218 ( -1.572 -1.582 0.000) 2.230 3.267 ( -1.951 -4.718 0.000) 5.106 3.286 ( -1.362 -1.767 0.000) 2.231 3.335 ( -1.887 -0.346 0.000) 1.918 3.363 ( -1.981 -2.364 0.000) 3.085 3.403 ( 0.055 -3.305 0.000) 3.305 3.464 ( -1.205 -0.381 0.000) 1.264 3.468 ( -3.734 -4.712 0.000) 6.013 3.525 ( 1.706 -1.163 0.000) 2.065 3.587 ( -2.232 3.097 0.000) 3.818 3.599 ( -0.036 -5.203 0.000) 5.203 3.682 ( -0.050 -4.309 0.000) 4.309 3.710 ( -0.434 -2.609 0.000) 2.645 3.749 ( -0.005 5.481 0.000) 5.481 3.770 ( -2.345 7.247 0.000) 7.617 3.807 ( -0.767 3.968 0.000) 4.041 3.869 ( -3.087 6.710 0.000) 7.386 3.872 ( -3.902 5.985 0.000) 7.145 3.962 ( -3.251 1.581 0.000) 3.615 3.997 ( -5.679 -1.630 0.000) 5.908 4.027 ( -3.551 3.394 0.000) 4.912 4.138 ( -3.444 -1.674 0.000) 3.830 4.171 ( -0.820 -0.028 0.000) 0.821 4.197 ( -2.079 -1.069 0.000) 2.337 4.198 ( -2.662 -0.567 0.000) 2.722 4.249 ( -2.374 1.479 0.000) 2.797 4.279 ( -1.363 -0.389 0.000) 1.418 4.282 ( -1.798 0.682 0.000) 1.923 4.352 ( -1.012 0.638 0.000) 1.197 4.405 ( 3.318 -4.174 0.000) 5.332 4.413 ( -0.759 -3.557 0.000) 3.637 4.423 ( 2.206 0.846 0.000) 2.363 4.461 ( 1.516 -5.029 0.000) 5.253 4.551 ( 0.878 -6.078 0.000) 6.141 4.638 ( 0.490 -0.482 0.000) 0.687 4.701 ( 2.335 -4.730 0.000) 5.275 4.763 ( -1.277 2.639 0.000) 2.931 4.956 ( 0.837 5.548 0.000) 5.611 5.008 ( 3.004 4.269 0.000) 5.220 5.093 ( 1.332 3.651 0.000) 3.886 5.267 ( 10.290 -15.623 0.000) 18.707 7.577 ( 0.813 1.129 0.000) 1.392 7.613 ( 0.899 0.663 0.000) 1.117 7.667 ( 0.341 -0.913 0.000) 0.974 7.684 ( 0.664 -2.490 0.000) 2.577 7.832 ( 0.485 0.457 0.000) 0.666 7.859 ( 1.361 -0.046 0.000) 1.362 7.988 ( 0.033 1.540 0.000) 1.540 8.028 ( 0.345 2.871 0.000) 2.891 8.049 ( -2.307 0.537 0.000) 2.369 8.129 ( 1.655 1.162 0.000) 2.022 8.149 ( 0.233 -0.551 0.000) 0.599 8.190 ( -4.859 4.986 0.000) 6.962 9.407 ( -0.591 -0.010 0.000) 0.591 9.436 ( -0.554 -0.747 0.000) 0.930 9.493 ( -1.360 1.561 0.000) 2.070 9.677 ( -2.622 -3.228 0.000) 4.159 10.210 ( -1.016 2.700 0.000) 2.885 10.276 ( -1.214 1.117 0.000) 1.650 10.410 ( -10.923 8.796 0.000) 14.024 10.421 ( -3.117 2.325 0.000) 3.888 20.055 ( 1.389 0.838 0.000) 1.622 20.066 ( 1.977 0.448 0.000) 2.027 20.148 ( 2.463 -1.430 0.000) 2.848 20.285 ( 11.486 -13.924 0.000) 18.050 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 16.693 7.605 0.000) 18.344 0.991 ( 11.490 25.114 0.000) 27.618 1.206 ( 7.579 22.147 0.000) 23.408 1.508 ( 11.982 4.919 0.000) 12.952 1.571 ( 6.215 -10.427 0.000) 12.138 1.648 ( 29.900 7.312 0.000) 30.781 1.713 ( 14.432 2.011 0.000) 14.572 1.880 ( 13.393 -2.170 0.000) 13.568 1.939 ( 5.353 5.924 0.000) 7.984 1.967 ( 9.372 -5.817 0.000) 11.031 1.989 ( 10.750 9.409 0.000) 14.286 1.994 ( 13.924 2.286 0.000) 14.111 2.127 ( 9.171 2.326 0.000) 9.461 2.186 ( 12.798 -7.014 0.000) 14.594 2.203 ( 8.858 3.894 0.000) 9.676 2.256 ( 13.382 3.493 0.000) 13.830 2.315 ( -0.415 3.881 0.000) 3.903 2.392 ( 2.067 4.033 0.000) 4.532 2.400 ( -0.413 3.676 0.000) 3.699 2.406 ( 7.757 3.994 0.000) 8.725 2.441 ( 8.111 2.286 0.000) 8.427 2.582 ( 6.971 3.443 0.000) 7.775 2.588 ( -2.129 2.132 0.000) 3.013 2.656 ( 10.236 -3.506 0.000) 10.820 2.723 ( 10.489 0.529 0.000) 10.503 2.845 ( 5.420 -6.755 0.000) 8.660 2.865 ( 0.627 -5.467 0.000) 5.503 2.959 ( -0.171 -3.044 0.000) 3.048 2.987 ( 4.414 -0.178 0.000) 4.417 2.990 ( -1.130 -8.084 0.000) 8.163 3.095 ( 0.667 -4.386 0.000) 4.436 3.150 ( -5.548 -5.124 0.000) 7.553 3.215 ( -1.601 -2.989 0.000) 3.391 3.226 ( -4.102 -2.927 0.000) 5.039 3.309 ( -3.216 -5.473 0.000) 6.348 3.314 ( -0.210 1.127 0.000) 1.147 3.421 ( 1.828 -2.500 0.000) 3.098 3.435 ( -0.333 -4.705 0.000) 4.717 3.437 ( -1.806 -1.688 0.000) 2.472 3.535 ( -3.035 -2.077 0.000) 3.678 3.549 ( -1.938 0.721 0.000) 2.068 3.573 ( -2.467 -1.996 0.000) 3.173 3.644 ( -3.716 0.917 0.000) 3.827 3.674 ( -2.300 -1.255 0.000) 2.621 3.734 ( -1.131 2.469 0.000) 2.716 3.762 ( 0.104 3.969 0.000) 3.971 3.763 ( -6.083 2.431 0.000) 6.550 3.797 ( -1.147 2.783 0.000) 3.010 3.827 ( -2.228 4.460 0.000) 4.985 3.873 ( -6.203 -1.193 0.000) 6.317 3.898 ( -3.049 4.018 0.000) 5.044 3.929 ( -6.099 1.752 0.000) 6.346 4.040 ( -5.417 -4.581 0.000) 7.094 4.116 ( -5.282 -0.407 0.000) 5.298 4.125 ( -4.343 -0.089 0.000) 4.344 4.163 ( -1.281 -1.100 0.000) 1.689 4.200 ( -2.188 2.095 0.000) 3.029 4.229 ( -0.379 0.813 0.000) 0.897 4.282 ( -0.390 2.205 0.000) 2.240 4.323 ( -1.770 0.476 0.000) 1.832 4.395 ( -0.805 0.083 0.000) 0.809 4.445 ( 0.411 1.591 0.000) 1.643 4.453 ( 1.300 -2.750 0.000) 3.042 4.504 ( 2.190 -5.753 0.000) 6.156 4.581 ( 1.953 -5.453 0.000) 5.792 4.644 ( 0.034 -1.220 0.000) 1.221 4.741 ( 1.496 -4.854 0.000) 5.080 4.749 ( -0.444 1.025 0.000) 1.117 4.982 ( 1.704 5.889 0.000) 6.130 5.078 ( 3.753 2.856 0.000) 4.716 5.111 ( 0.609 3.936 0.000) 3.983 5.335 ( -1.735 -11.111 0.000) 11.245 7.599 ( 1.398 0.914 0.000) 1.670 7.637 ( 1.478 0.600 0.000) 1.595 7.673 ( 0.176 -0.383 0.000) 0.422 7.696 ( 0.525 -2.348 0.000) 2.406 7.849 ( 1.154 0.271 0.000) 1.186 7.894 ( 2.095 -0.879 0.000) 2.272 7.982 ( -1.122 1.757 0.000) 2.085 8.007 ( -1.379 -0.081 0.000) 1.381 8.038 ( 0.768 3.018 0.000) 3.115 8.127 ( -1.607 4.929 0.000) 5.184 8.158 ( 0.686 -0.429 0.000) 0.809 8.163 ( 1.382 0.898 0.000) 1.649 9.392 ( -0.773 0.091 0.000) 0.779 9.425 ( -0.433 -0.715 0.000) 0.836 9.457 ( -2.128 1.324 0.000) 2.506 9.607 ( -4.241 -2.459 0.000) 4.902 10.185 ( -1.385 2.384 0.000) 2.757 10.247 ( -1.617 0.900 0.000) 1.851 10.256 ( -5.180 6.136 0.000) 8.030 10.351 ( -4.007 1.106 0.000) 4.157 20.091 ( 2.155 1.232 0.000) 2.482 20.112 ( 2.421 1.258 0.000) 2.728 20.210 ( 3.561 -1.668 0.000) 3.932 20.402 ( 1.673 -9.561 0.000) 9.707 ======================= Grid point 12 (9/45) ======================= q-point: ( 0.38 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 15.204 5.563 0.000) 16.190 1.192 ( 8.671 23.065 0.000) 24.641 1.325 ( 3.592 22.582 0.000) 22.866 1.581 ( -4.278 4.098 0.000) 5.924 1.696 ( 6.510 -7.193 0.000) 9.702 1.902 ( -1.135 0.587 0.000) 1.278 1.929 ( 8.639 2.409 0.000) 8.969 2.036 ( 5.183 4.711 0.000) 7.004 2.099 ( 3.010 -1.902 0.000) 3.560 2.228 ( 17.148 1.544 0.000) 17.217 2.240 ( -1.766 2.699 0.000) 3.226 2.245 ( 11.956 4.203 0.000) 12.673 2.272 ( 10.580 -3.366 0.000) 11.103 2.291 ( 6.926 -0.233 0.000) 6.930 2.401 ( 0.097 1.091 0.000) 1.096 2.406 ( 7.510 -6.788 0.000) 10.123 2.442 ( 11.779 2.638 0.000) 12.071 2.480 ( 9.667 6.782 0.000) 11.809 2.488 ( 3.201 7.002 0.000) 7.699 2.566 ( 3.840 -3.000 0.000) 4.873 2.600 ( 8.193 1.684 0.000) 8.364 2.626 ( 12.518 3.257 0.000) 12.935 2.712 ( 4.862 -0.995 0.000) 4.963 2.846 ( 7.061 1.867 0.000) 7.303 2.878 ( 1.946 -5.776 0.000) 6.095 2.949 ( 8.095 -1.644 0.000) 8.260 2.961 ( 6.823 -3.429 0.000) 7.637 2.964 ( -0.421 -2.467 0.000) 2.502 2.983 ( 3.348 -0.339 0.000) 3.365 3.053 ( -3.396 -1.958 0.000) 3.920 3.087 ( 3.278 2.688 0.000) 4.240 3.119 ( 2.504 -1.956 0.000) 3.177 3.162 ( -1.516 -6.939 0.000) 7.103 3.193 ( -0.955 -6.299 0.000) 6.371 3.246 ( -2.897 -4.777 0.000) 5.587 3.324 ( 0.775 3.473 0.000) 3.559 3.370 ( -8.378 -0.971 0.000) 8.434 3.403 ( -3.400 -2.199 0.000) 4.049 3.406 ( -2.043 -4.209 0.000) 4.679 3.463 ( -0.570 -2.743 0.000) 2.802 3.466 ( -8.213 -1.585 0.000) 8.365 3.503 ( -2.962 -1.309 0.000) 3.239 3.580 ( -3.024 1.546 0.000) 3.396 3.630 ( -2.139 -2.920 0.000) 3.619 3.668 ( -4.042 0.777 0.000) 4.116 3.698 ( -1.980 -0.539 0.000) 2.052 3.732 ( -4.447 0.785 0.000) 4.515 3.748 ( -2.796 6.026 0.000) 6.643 3.777 ( -2.742 -0.445 0.000) 2.778 3.788 ( -0.428 1.249 0.000) 1.320 3.815 ( -4.013 1.503 0.000) 4.286 3.845 ( -1.458 7.101 0.000) 7.249 3.985 ( -7.056 1.740 0.000) 7.267 3.989 ( -0.864 -7.528 0.000) 7.578 4.039 ( -2.757 0.492 0.000) 2.801 4.144 ( -1.128 -3.404 0.000) 3.586 4.184 ( 0.863 2.959 0.000) 3.082 4.253 ( 1.932 1.606 0.000) 2.513 4.258 ( -1.993 4.005 0.000) 4.474 4.292 ( -1.090 1.394 0.000) 1.769 4.383 ( -0.425 1.292 0.000) 1.360 4.429 ( -1.906 0.935 0.000) 2.123 4.477 ( 1.455 0.460 0.000) 1.526 4.530 ( 0.201 -4.198 0.000) 4.203 4.617 ( 1.480 -5.033 0.000) 5.246 4.640 ( -0.267 -2.651 0.000) 2.664 4.743 ( -0.021 -3.353 0.000) 3.353 4.756 ( 0.071 -5.495 0.000) 5.495 5.022 ( 2.321 5.667 0.000) 6.124 5.110 ( -0.962 3.820 0.000) 3.939 5.146 ( 2.994 1.600 0.000) 3.395 5.265 ( -4.142 -4.088 0.000) 5.820 7.628 ( 1.459 0.741 0.000) 1.637 7.664 ( 0.646 0.408 0.000) 0.764 7.674 ( 0.393 0.024 0.000) 0.393 7.702 ( -0.027 -1.484 0.000) 1.484 7.876 ( 1.563 0.077 0.000) 1.565 7.937 ( 2.136 -1.599 0.000) 2.668 7.947 ( -1.982 1.122 0.000) 2.277 7.993 ( -0.649 -1.143 0.000) 1.315 8.057 ( 1.127 3.378 0.000) 3.561 8.103 ( -1.075 4.154 0.000) 4.291 8.174 ( 0.895 -0.250 0.000) 0.930 8.185 ( 0.682 0.365 0.000) 0.774 9.381 ( -0.252 0.306 0.000) 0.396 9.416 ( -1.934 0.986 0.000) 2.171 9.426 ( 0.703 -0.795 0.000) 1.061 9.522 ( -4.034 -1.652 0.000) 4.359 10.162 ( -0.864 2.114 0.000) 2.284 10.184 ( -2.403 3.353 0.000) 4.125 10.222 ( -0.661 0.625 0.000) 0.910 10.276 ( -3.349 0.493 0.000) 3.385 20.133 ( 1.892 1.600 0.000) 2.478 20.151 ( 1.272 1.743 0.000) 2.158 20.280 ( 3.474 -2.013 0.000) 4.015 20.394 ( -1.867 -5.090 0.000) 5.422 ======================= Grid point 13 (10/45) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -2.443 20.274 0.000) 20.421 1.312 ( 2.443 20.274 0.000) 20.421 1.411 ( -11.065 6.634 0.000) 12.902 1.411 ( 11.065 6.634 0.000) 12.902 1.822 ( -5.859 -3.856 0.000) 7.013 1.822 ( 5.859 -3.856 0.000) 7.013 2.067 ( -5.085 2.225 0.000) 5.551 2.067 ( 5.085 2.225 0.000) 5.551 2.141 ( -5.387 4.677 0.000) 7.133 2.141 ( 5.387 4.676 0.000) 7.133 2.374 ( -2.444 -1.537 0.000) 2.887 2.374 ( 2.444 -1.537 0.000) 2.887 2.388 ( -0.549 0.429 0.000) 0.697 2.388 ( 0.549 0.429 0.000) 0.697 2.440 ( -3.196 -2.660 0.000) 4.158 2.440 ( 3.196 -2.660 0.000) 4.158 2.553 ( -0.801 6.301 0.000) 6.351 2.553 ( 0.801 6.301 0.000) 6.351 2.595 ( -1.265 -3.136 0.000) 3.381 2.595 ( 1.265 -3.136 0.000) 3.381 2.739 ( -3.588 -3.528 0.000) 5.032 2.739 ( 3.588 -3.528 0.000) 5.032 2.860 ( -8.058 1.979 0.000) 8.297 2.860 ( 8.058 1.979 0.000) 8.297 2.939 ( -0.607 -0.917 0.000) 1.100 2.939 ( 0.607 -0.917 0.000) 1.100 3.033 ( -2.441 1.628 0.000) 2.934 3.033 ( 2.441 1.628 0.000) 2.934 3.039 ( -8.535 -0.065 0.000) 8.535 3.039 ( 8.535 -0.065 0.000) 8.535 3.134 ( -7.130 -0.501 0.000) 7.148 3.134 ( 7.130 -0.501 0.000) 7.148 3.170 ( -1.835 -4.367 0.000) 4.737 3.170 ( 1.835 -4.367 0.000) 4.737 3.225 ( -3.654 -0.176 0.000) 3.658 3.225 ( 3.654 -0.176 0.000) 3.658 3.332 ( -4.869 -5.152 0.000) 7.089 3.332 ( 4.869 -5.152 0.000) 7.089 3.401 ( -5.264 0.367 0.000) 5.276 3.401 ( 5.264 0.367 0.000) 5.276 3.432 ( -1.588 -4.660 0.000) 4.923 3.432 ( 1.588 -4.660 0.000) 4.923 3.570 ( -2.705 -1.060 0.000) 2.906 3.570 ( 2.705 -1.060 0.000) 2.906 3.638 ( -3.142 0.018 0.000) 3.142 3.638 ( 3.142 0.018 0.000) 3.142 3.696 ( -1.431 2.692 0.000) 3.049 3.696 ( 1.431 2.692 0.000) 3.049 3.772 ( -1.227 1.967 0.000) 2.318 3.772 ( 1.227 1.967 0.000) 2.318 3.846 ( -1.175 2.221 0.000) 2.513 3.846 ( 1.175 2.221 0.000) 2.513 3.896 ( -2.377 0.697 0.000) 2.477 3.896 ( 2.377 0.697 0.000) 2.477 4.094 ( -4.143 -5.166 0.000) 6.622 4.094 ( 4.143 -5.166 0.000) 6.622 4.216 ( -1.924 4.180 0.000) 4.602 4.216 ( 1.924 4.180 0.000) 4.602 4.281 ( -0.548 2.493 0.000) 2.553 4.281 ( 0.548 2.493 0.000) 2.553 4.389 ( -1.400 2.310 0.000) 2.701 4.389 ( 1.400 2.310 0.000) 2.701 4.512 ( -1.736 -1.701 0.000) 2.431 4.512 ( 1.736 -1.701 0.000) 2.431 4.635 ( -0.417 -4.318 0.000) 4.338 4.635 ( 0.417 -4.318 0.000) 4.338 4.750 ( -0.528 -5.768 0.000) 5.792 4.750 ( 0.528 -5.768 0.000) 5.792 5.072 ( -2.617 4.586 0.000) 5.281 5.072 ( 2.617 4.586 0.000) 5.281 5.199 ( -2.646 0.016 0.000) 2.646 5.199 ( 2.646 0.016 0.000) 2.646 7.654 ( -1.069 0.557 0.000) 1.206 7.654 ( 1.069 0.557 0.000) 1.206 7.693 ( -0.839 -0.492 0.000) 0.972 7.693 ( 0.839 -0.492 0.000) 0.972 7.909 ( -1.798 0.289 0.000) 1.821 7.909 ( 1.798 0.289 0.000) 1.821 7.973 ( -1.446 -1.684 0.000) 2.219 7.973 ( 1.446 -1.684 0.000) 2.219 8.081 ( -1.203 3.750 0.000) 3.938 8.081 ( 1.203 3.750 0.000) 3.938 8.188 ( -0.337 0.009 0.000) 0.337 8.188 ( 0.337 0.009 0.000) 0.337 9.387 ( -0.900 0.624 0.000) 1.095 9.387 ( 0.900 0.624 0.000) 1.095 9.457 ( -2.495 -1.089 0.000) 2.722 9.457 ( 2.495 -1.089 0.000) 2.722 10.157 ( -0.453 2.268 0.000) 2.312 10.157 ( 0.453 2.268 0.000) 2.312 10.228 ( -1.397 0.407 0.000) 1.455 10.228 ( 1.397 0.407 0.000) 1.455 20.158 ( -0.537 1.800 0.000) 1.878 20.158 ( 0.537 1.800 0.000) 1.878 20.344 ( -2.991 -2.891 0.000) 4.160 20.344 ( 2.991 -2.891 0.000) 4.160 ======================= Grid point 18 (11/45) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 0.000 20.036 0.000) 20.036 0.718 ( 0.000 19.193 0.000) 19.193 1.036 ( 0.000 -18.018 0.000) 18.018 1.045 ( 0.000 -13.282 0.000) 13.282 1.282 ( 0.000 6.899 0.000) 6.899 1.330 ( 0.000 11.247 0.000) 11.247 1.467 ( 0.000 -10.274 0.000) 10.274 1.542 ( 0.000 -3.821 0.000) 3.821 1.612 ( 0.000 34.297 0.000) 34.297 1.667 ( 0.000 15.563 0.000) 15.563 1.870 ( 0.000 2.746 0.000) 2.746 1.915 ( 0.000 -1.223 0.000) 1.223 1.986 ( 0.000 7.533 0.000) 7.533 2.019 ( 0.000 5.722 0.000) 5.722 2.027 ( 0.000 3.758 0.000) 3.758 2.150 ( 0.000 3.149 0.000) 3.149 2.265 ( 0.000 4.276 0.000) 4.276 2.271 ( 0.000 -10.805 0.000) 10.805 2.311 ( 0.000 -9.942 0.000) 9.942 2.344 ( 0.000 6.344 0.000) 6.344 2.405 ( 0.000 -2.101 0.000) 2.101 2.408 ( 0.000 -2.598 0.000) 2.598 2.548 ( 0.000 2.497 0.000) 2.497 2.592 ( 0.000 5.751 0.000) 5.751 2.598 ( 0.000 -12.150 0.000) 12.150 2.639 ( 0.000 0.610 0.000) 0.610 2.670 ( 0.000 -4.237 0.000) 4.237 2.808 ( 0.000 -11.464 0.000) 11.464 2.891 ( 0.000 -1.989 0.000) 1.989 2.920 ( 0.000 -7.175 0.000) 7.175 2.960 ( 0.000 11.777 0.000) 11.777 3.182 ( 0.000 -9.793 0.000) 9.793 3.246 ( 0.000 3.307 0.000) 3.307 3.286 ( 0.000 0.627 0.000) 0.627 3.321 ( 0.000 -2.229 0.000) 2.229 3.330 ( 0.000 -1.571 0.000) 1.571 3.382 ( 0.000 -0.869 0.000) 0.869 3.391 ( 0.000 -5.803 0.000) 5.803 3.469 ( 0.000 -0.751 0.000) 0.751 3.490 ( 0.000 -2.320 0.000) 2.320 3.522 ( 0.000 0.292 0.000) 0.292 3.572 ( 0.000 -4.588 0.000) 4.588 3.657 ( 0.000 0.795 0.000) 0.795 3.673 ( 0.000 -0.984 0.000) 0.984 3.832 ( 0.000 4.050 0.000) 4.050 3.893 ( 0.000 -1.609 0.000) 1.609 3.944 ( 0.000 6.222 0.000) 6.222 4.006 ( 0.000 4.307 0.000) 4.307 4.014 ( 0.000 -1.940 0.000) 1.940 4.040 ( 0.000 4.571 0.000) 4.571 4.050 ( 0.000 5.861 0.000) 5.861 4.076 ( 0.000 -1.186 0.000) 1.186 4.144 ( 0.000 -2.933 0.000) 2.933 4.169 ( 0.000 -6.362 0.000) 6.362 4.177 ( 0.000 -0.426 0.000) 0.426 4.178 ( 0.000 -0.182 0.000) 0.182 4.290 ( 0.000 0.543 0.000) 0.543 4.304 ( 0.000 -2.129 0.000) 2.129 4.315 ( 0.000 1.645 0.000) 1.645 4.317 ( 0.000 1.299 0.000) 1.299 4.361 ( 0.000 -0.282 0.000) 0.282 4.378 ( 0.000 1.491 0.000) 1.491 4.395 ( 0.000 -3.286 0.000) 3.286 4.417 ( 0.000 -2.431 0.000) 2.431 4.487 ( 0.000 4.733 0.000) 4.733 4.608 ( 0.000 -1.398 0.000) 1.398 4.611 ( 0.000 -1.258 0.000) 1.258 4.634 ( 0.000 -9.391 0.000) 9.391 5.033 ( 0.000 2.858 0.000) 2.858 5.044 ( 0.000 1.731 0.000) 1.731 5.108 ( 0.000 4.903 0.000) 4.903 5.155 ( 0.000 0.018 0.000) 0.018 7.598 ( 0.000 1.814 0.000) 1.814 7.620 ( 0.000 1.032 0.000) 1.032 7.635 ( 0.000 -2.121 0.000) 2.121 7.641 ( 0.000 -1.156 0.000) 1.156 7.838 ( 0.000 0.550 0.000) 0.550 7.846 ( 0.000 -0.198 0.000) 0.198 8.025 ( 0.000 2.014 0.000) 2.014 8.059 ( 0.000 -1.555 0.000) 1.555 8.083 ( 0.000 2.983 0.000) 2.983 8.127 ( 0.000 -1.639 0.000) 1.639 8.159 ( 0.000 3.445 0.000) 3.445 8.223 ( 0.000 -3.197 0.000) 3.197 9.415 ( 0.000 0.325 0.000) 0.325 9.426 ( 0.000 -0.805 0.000) 0.805 9.553 ( 0.000 3.282 0.000) 3.282 9.626 ( 0.000 -4.294 0.000) 4.294 10.277 ( 0.000 2.578 0.000) 2.578 10.303 ( 0.000 -0.105 0.000) 0.105 10.506 ( 0.000 3.263 0.000) 3.263 10.564 ( 0.000 -2.823 0.000) 2.823 20.049 ( 0.000 0.252 0.000) 0.252 20.055 ( 0.000 -0.428 0.000) 0.428 20.060 ( 0.000 1.405 0.000) 1.405 20.091 ( 0.000 -1.808 0.000) 1.808 ======================= Grid point 19 (12/45) ======================= q-point: ( 0.12 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 9.860 17.522 0.000) 20.106 1.000 ( 22.653 14.583 0.000) 26.941 1.109 ( 7.006 -16.808 0.000) 18.210 1.259 ( 18.963 -9.800 0.000) 21.346 1.414 ( 11.952 4.841 0.000) 12.896 1.445 ( 10.151 11.650 0.000) 15.452 1.572 ( 9.729 -5.284 0.000) 11.071 1.635 ( 8.442 1.766 0.000) 8.624 1.706 ( 9.418 27.507 0.000) 29.075 1.750 ( 8.261 7.930 0.000) 11.451 1.953 ( 7.876 3.370 0.000) 8.566 1.962 ( 4.016 -1.803 0.000) 4.402 2.050 ( 3.506 6.386 0.000) 7.285 2.068 ( 4.443 3.266 0.000) 5.514 2.078 ( 9.017 5.797 0.000) 10.719 2.241 ( 8.574 2.217 0.000) 8.856 2.268 ( -0.125 7.590 0.000) 7.591 2.312 ( 0.597 -9.878 0.000) 9.896 2.332 ( 5.879 -8.806 0.000) 10.589 2.396 ( -0.766 -2.466 0.000) 2.582 2.436 ( 8.556 5.441 0.000) 10.139 2.474 ( 6.489 -0.583 0.000) 6.515 2.531 ( -1.019 -0.033 0.000) 1.019 2.614 ( 1.077 -10.428 0.000) 10.483 2.629 ( 4.025 4.300 0.000) 5.890 2.632 ( -0.400 1.796 0.000) 1.840 2.678 ( 0.751 -4.278 0.000) 4.344 2.811 ( 0.444 -11.308 0.000) 11.316 2.892 ( 0.184 -2.803 0.000) 2.809 2.929 ( 1.298 -6.627 0.000) 6.753 2.958 ( -0.438 9.649 0.000) 9.659 3.160 ( -2.153 -9.643 0.000) 9.881 3.203 ( -3.919 2.437 0.000) 4.615 3.284 ( -0.366 1.904 0.000) 1.939 3.288 ( -4.767 -4.845 0.000) 6.797 3.329 ( 0.595 -1.373 0.000) 1.496 3.377 ( 0.297 -0.560 0.000) 0.634 3.392 ( 0.237 -1.774 0.000) 1.790 3.444 ( -1.907 -0.397 0.000) 1.948 3.488 ( -0.066 -4.407 0.000) 4.407 3.536 ( 1.130 1.321 0.000) 1.738 3.592 ( 1.732 -4.387 0.000) 4.717 3.632 ( -2.223 1.735 0.000) 2.820 3.665 ( -1.283 -1.962 0.000) 2.344 3.835 ( 0.337 3.392 0.000) 3.409 3.864 ( -1.442 0.779 0.000) 1.639 3.888 ( -5.357 4.325 0.000) 6.885 3.939 ( -6.665 -1.244 0.000) 6.780 3.973 ( -2.845 5.246 0.000) 5.968 3.999 ( -4.354 4.147 0.000) 6.013 4.027 ( -2.447 4.688 0.000) 5.288 4.048 ( -3.877 -1.695 0.000) 4.231 4.096 ( -3.855 -2.144 0.000) 4.411 4.159 ( -1.634 -4.611 0.000) 4.892 4.167 ( -1.301 -0.302 0.000) 1.336 4.172 ( -1.021 -1.024 0.000) 1.446 4.272 ( -1.748 0.945 0.000) 1.987 4.285 ( -1.736 1.623 0.000) 2.376 4.301 ( -0.693 -3.190 0.000) 3.264 4.315 ( 1.239 1.070 0.000) 1.637 4.340 ( -0.814 -0.735 0.000) 1.096 4.392 ( 1.581 1.557 0.000) 2.219 4.404 ( 0.751 -4.638 0.000) 4.699 4.421 ( 0.443 -1.429 0.000) 1.496 4.539 ( 3.225 5.866 0.000) 6.695 4.617 ( 0.558 -0.797 0.000) 0.973 4.630 ( 1.606 -2.363 0.000) 2.858 4.685 ( 2.775 -8.381 0.000) 8.829 5.046 ( 1.270 3.188 0.000) 3.432 5.064 ( 1.942 1.203 0.000) 2.284 5.141 ( 2.336 2.170 0.000) 3.189 5.168 ( 1.497 -0.574 0.000) 1.603 7.605 ( 0.677 1.769 0.000) 1.894 7.629 ( 0.853 0.995 0.000) 1.311 7.641 ( 0.589 -2.095 0.000) 2.176 7.648 ( 0.690 -1.031 0.000) 1.241 7.843 ( 0.500 0.647 0.000) 0.818 7.854 ( 0.771 -0.459 0.000) 0.897 8.020 ( -0.544 1.669 0.000) 1.755 8.045 ( -1.343 -0.922 0.000) 1.629 8.086 ( 0.342 2.960 0.000) 2.980 8.130 ( 0.304 -1.613 0.000) 1.641 8.165 ( 0.579 2.503 0.000) 2.569 8.208 ( -1.253 -1.520 0.000) 1.970 9.409 ( -0.535 0.344 0.000) 0.636 9.420 ( -0.520 -0.792 0.000) 0.947 9.537 ( -1.611 3.094 0.000) 3.488 9.605 ( -2.068 -4.005 0.000) 4.507 10.264 ( -1.257 2.473 0.000) 2.774 10.289 ( -1.334 -0.129 0.000) 1.341 10.463 ( -4.022 2.114 0.000) 4.543 10.484 ( -6.839 0.383 0.000) 6.850 20.078 ( 1.777 1.648 0.000) 2.424 20.084 ( 3.226 1.560 0.000) 3.584 20.114 ( 2.183 -2.013 0.000) 2.969 20.134 ( 6.300 -4.245 0.000) 7.597 ======================= Grid point 20 (13/45) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 13.529 13.606 0.000) 19.187 1.287 ( 10.474 -14.284 0.000) 17.712 1.409 ( 16.141 17.597 0.000) 23.878 1.636 ( 12.216 7.917 0.000) 14.557 1.653 ( 9.592 16.957 0.000) 19.482 1.689 ( 17.471 -12.371 0.000) 21.407 1.803 ( 11.189 -7.877 0.000) 13.684 1.824 ( 9.717 5.197 0.000) 11.019 1.943 ( 13.512 18.819 0.000) 23.167 1.956 ( 10.973 -2.128 0.000) 11.177 2.053 ( 5.570 -2.583 0.000) 6.140 2.139 ( 9.688 3.750 0.000) 10.389 2.160 ( 7.098 4.260 0.000) 8.279 2.197 ( 7.887 2.277 0.000) 8.209 2.291 ( 7.980 5.170 0.000) 9.508 2.297 ( 7.312 1.447 0.000) 7.454 2.353 ( 3.916 -2.249 0.000) 4.516 2.402 ( 2.147 1.180 0.000) 2.450 2.422 ( 7.374 -0.006 0.000) 7.374 2.482 ( 8.652 -2.613 0.000) 9.038 2.527 ( 1.278 0.136 0.000) 1.285 2.607 ( 6.074 1.386 0.000) 6.230 2.640 ( 2.202 1.562 0.000) 2.700 2.646 ( 11.133 3.103 0.000) 11.557 2.649 ( 2.926 -8.295 0.000) 8.796 2.716 ( 4.763 -3.852 0.000) 6.126 2.769 ( 10.045 0.766 0.000) 10.074 2.834 ( 2.023 -9.268 0.000) 9.487 2.915 ( 2.991 -3.308 0.000) 4.459 2.941 ( -0.840 5.349 0.000) 5.414 2.979 ( 3.644 -6.234 0.000) 7.220 3.094 ( -4.549 -4.054 0.000) 6.093 3.125 ( -3.075 -3.178 0.000) 4.422 3.187 ( -4.156 -5.883 0.000) 7.203 3.261 ( -2.044 4.939 0.000) 5.345 3.343 ( 0.866 -1.106 0.000) 1.405 3.389 ( 0.593 -0.146 0.000) 0.611 3.399 ( -2.741 0.632 0.000) 2.813 3.400 ( 0.639 -0.927 0.000) 1.126 3.476 ( -2.392 -4.904 0.000) 5.456 3.566 ( 1.588 2.087 0.000) 2.622 3.576 ( -3.492 1.872 0.000) 3.962 3.619 ( -3.388 -2.836 0.000) 4.419 3.624 ( 1.188 -3.046 0.000) 3.269 3.754 ( -7.568 1.396 0.000) 7.696 3.785 ( -8.359 -1.347 0.000) 8.467 3.832 ( -1.616 2.460 0.000) 2.943 3.845 ( -1.195 1.327 0.000) 1.786 3.883 ( -6.555 2.582 0.000) 7.045 3.900 ( -4.261 3.207 0.000) 5.334 3.933 ( -6.323 -2.294 0.000) 6.726 3.941 ( -5.996 -0.879 0.000) 6.061 4.029 ( -3.047 4.701 0.000) 5.602 4.109 ( -3.308 -2.502 0.000) 4.148 4.119 ( -3.385 0.796 0.000) 3.477 4.140 ( -2.292 -1.274 0.000) 2.622 4.233 ( -1.583 1.820 0.000) 2.412 4.270 ( 0.646 3.682 0.000) 3.738 4.283 ( -0.711 -3.582 0.000) 3.652 4.334 ( 0.493 2.403 0.000) 2.453 4.367 ( 2.622 -3.867 0.000) 4.672 4.417 ( 0.680 1.840 0.000) 1.961 4.427 ( 1.594 -4.764 0.000) 5.024 4.444 ( 1.730 -1.231 0.000) 2.123 4.576 ( 0.503 5.484 0.000) 5.508 4.621 ( -0.271 -0.234 0.000) 0.358 4.655 ( 0.677 -3.689 0.000) 3.751 4.699 ( -1.219 -6.101 0.000) 6.222 5.078 ( 1.918 3.705 0.000) 4.172 5.111 ( 2.588 0.202 0.000) 2.595 5.169 ( 0.744 1.980 0.000) 2.115 5.203 ( 1.181 -2.831 0.000) 3.068 7.624 ( 1.172 1.590 0.000) 1.975 7.651 ( 1.236 0.775 0.000) 1.459 7.657 ( 0.914 -1.911 0.000) 2.119 7.664 ( 0.762 -0.599 0.000) 0.970 7.858 ( 1.054 0.754 0.000) 1.296 7.876 ( 1.370 -0.997 0.000) 1.694 8.003 ( -1.142 0.736 0.000) 1.359 8.010 ( -2.069 0.041 0.000) 2.069 8.098 ( 0.870 2.937 0.000) 3.063 8.141 ( 0.814 -1.540 0.000) 1.742 8.176 ( 0.223 1.212 0.000) 1.232 8.186 ( -0.624 0.539 0.000) 0.824 9.397 ( -0.604 0.446 0.000) 0.750 9.409 ( -0.471 -0.814 0.000) 0.940 9.494 ( -2.571 2.578 0.000) 3.641 9.550 ( -3.332 -3.222 0.000) 4.635 10.233 ( -1.719 2.216 0.000) 2.805 10.257 ( -1.817 -0.193 0.000) 1.827 10.346 ( -6.383 2.908 0.000) 7.014 10.368 ( -5.134 0.265 0.000) 5.141 20.124 ( 2.661 2.196 0.000) 3.450 20.153 ( 3.340 3.274 0.000) 4.677 20.169 ( 3.196 -2.462 0.000) 4.034 20.244 ( 4.100 -6.595 0.000) 7.765 ======================= Grid point 21 (14/45) ======================= q-point: ( 0.38 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 13.160 10.570 0.000) 16.879 1.499 ( 10.574 -11.702 0.000) 15.771 1.611 ( 3.423 15.804 0.000) 16.170 1.725 ( 0.249 10.711 0.000) 10.714 1.790 ( 3.891 22.541 0.000) 22.874 1.836 ( -2.503 -4.288 0.000) 4.966 1.996 ( 7.644 2.335 0.000) 7.993 2.028 ( 10.350 -10.884 0.000) 15.020 2.120 ( 6.393 2.702 0.000) 6.941 2.204 ( 8.344 -8.936 0.000) 12.226 2.206 ( 10.549 6.641 0.000) 12.465 2.284 ( 5.006 0.490 0.000) 5.030 2.298 ( 2.772 1.644 0.000) 3.223 2.343 ( 5.369 -2.661 0.000) 5.993 2.356 ( 2.525 4.405 0.000) 5.078 2.395 ( -1.206 -1.333 0.000) 1.798 2.482 ( 6.011 -0.088 0.000) 6.012 2.505 ( 2.388 2.110 0.000) 3.187 2.516 ( 11.358 -2.469 0.000) 11.623 2.615 ( 4.227 -4.526 0.000) 6.192 2.646 ( 7.518 1.246 0.000) 7.621 2.688 ( 3.042 7.149 0.000) 7.770 2.725 ( 5.079 -1.213 0.000) 5.222 2.757 ( 9.098 4.071 0.000) 9.967 2.823 ( 6.380 -4.738 0.000) 7.947 2.898 ( 5.576 -3.316 0.000) 6.487 2.909 ( 12.092 -0.242 0.000) 12.094 2.953 ( 5.876 -1.279 0.000) 6.014 2.970 ( 4.539 -1.852 0.000) 4.902 3.023 ( 6.147 -2.078 0.000) 6.489 3.026 ( -1.599 -1.826 0.000) 2.427 3.049 ( 2.460 -2.895 0.000) 3.799 3.085 ( 0.349 -0.915 0.000) 0.980 3.157 ( 1.056 -4.753 0.000) 4.869 3.217 ( -1.781 5.846 0.000) 6.111 3.313 ( -4.151 -4.415 0.000) 6.060 3.362 ( -5.383 0.536 0.000) 5.410 3.378 ( -2.151 -0.502 0.000) 2.209 3.379 ( -2.193 0.746 0.000) 2.317 3.418 ( 0.239 -2.753 0.000) 2.763 3.496 ( -4.399 0.602 0.000) 4.440 3.526 ( -6.531 6.449 0.000) 9.178 3.537 ( -3.829 -4.327 0.000) 5.778 3.598 ( -6.346 0.670 0.000) 6.382 3.628 ( -4.227 -2.599 0.000) 4.962 3.674 ( -0.223 -4.234 0.000) 4.240 3.745 ( -5.971 0.783 0.000) 6.022 3.762 ( -7.005 -0.963 0.000) 7.071 3.793 ( -1.652 1.790 0.000) 2.435 3.848 ( -0.996 2.757 0.000) 2.931 3.849 ( -1.156 -5.332 0.000) 5.456 3.859 ( -2.701 1.205 0.000) 2.958 3.971 ( -2.197 5.416 0.000) 5.845 4.037 ( -3.193 -1.499 0.000) 3.528 4.038 ( -4.467 2.879 0.000) 5.314 4.086 ( -3.133 -2.593 0.000) 4.066 4.235 ( 2.023 2.747 0.000) 3.412 4.286 ( 1.187 -2.113 0.000) 2.424 4.304 ( 2.097 3.877 0.000) 4.408 4.338 ( -0.762 3.388 0.000) 3.473 4.410 ( 1.692 -2.147 0.000) 2.734 4.425 ( 0.211 2.715 0.000) 2.723 4.455 ( 0.855 -4.036 0.000) 4.126 4.469 ( 0.558 -2.098 0.000) 2.171 4.574 ( -0.168 2.227 0.000) 2.233 4.605 ( -1.232 -0.169 0.000) 1.244 4.653 ( -0.829 -4.734 0.000) 4.806 4.656 ( -2.440 -5.343 0.000) 5.873 5.116 ( 1.878 3.854 0.000) 4.288 5.158 ( 2.071 -0.616 0.000) 2.161 5.172 ( -0.536 2.408 0.000) 2.467 5.207 ( -0.482 -1.911 0.000) 1.971 7.648 ( 1.200 1.282 0.000) 1.756 7.672 ( 0.525 0.309 0.000) 0.609 7.674 ( 0.740 -1.452 0.000) 1.630 7.675 ( 0.466 -0.019 0.000) 0.466 7.885 ( 1.603 0.866 0.000) 1.822 7.907 ( 1.799 -1.463 0.000) 2.319 7.965 ( -2.305 0.821 0.000) 2.447 7.978 ( -1.562 -0.606 0.000) 1.675 8.120 ( 1.273 2.923 0.000) 3.188 8.161 ( 1.120 -1.386 0.000) 1.782 8.165 ( -0.872 2.187 0.000) 2.354 8.187 ( 0.027 -0.332 0.000) 0.333 9.391 ( 0.087 0.733 0.000) 0.738 9.408 ( 0.453 -1.020 0.000) 1.116 9.443 ( -2.447 1.894 0.000) 3.094 9.484 ( -3.229 -2.278 0.000) 3.952 10.205 ( -0.975 2.018 0.000) 2.241 10.227 ( -0.912 -0.326 0.000) 0.969 10.247 ( -3.645 2.774 0.000) 4.581 10.278 ( -3.701 -0.577 0.000) 3.745 20.175 ( 2.299 2.764 0.000) 3.595 20.202 ( 1.394 3.692 0.000) 3.946 20.231 ( 2.889 -3.013 0.000) 4.174 20.289 ( 0.623 -5.457 0.000) 5.492 ======================= Grid point 22 (15/45) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -10.004 8.544 0.000) 13.156 1.514 ( 10.004 8.544 0.000) 13.156 1.684 ( -7.472 -8.158 0.000) 11.063 1.684 ( 7.472 -8.158 0.000) 11.063 1.807 ( -1.333 23.185 0.000) 23.223 1.807 ( 1.333 23.185 0.000) 23.223 2.103 ( -2.116 -3.450 0.000) 4.047 2.103 ( 2.116 -3.450 0.000) 4.047 2.240 ( -5.481 5.213 0.000) 7.564 2.240 ( 5.481 5.213 0.000) 7.564 2.309 ( -1.874 -2.866 0.000) 3.425 2.309 ( 1.874 -2.866 0.000) 3.425 2.348 ( -0.881 -3.973 0.000) 4.069 2.348 ( 0.881 -3.973 0.000) 4.069 2.390 ( -2.562 -5.749 0.000) 6.294 2.390 ( 2.562 -5.749 0.000) 6.294 2.549 ( -0.732 2.529 0.000) 2.632 2.549 ( 0.732 2.529 0.000) 2.632 2.647 ( -1.615 -5.562 0.000) 5.792 2.647 ( 1.615 -5.562 0.000) 5.792 2.722 ( -0.296 9.197 0.000) 9.202 2.722 ( 0.296 9.197 0.000) 9.202 2.849 ( -5.789 -3.373 0.000) 6.701 2.849 ( 5.789 -3.373 0.000) 6.701 2.932 ( -6.507 0.980 0.000) 6.581 2.932 ( 6.507 0.980 0.000) 6.581 3.007 ( -1.538 -5.947 0.000) 6.143 3.007 ( 1.538 -5.947 0.000) 6.143 3.047 ( -2.848 0.747 0.000) 2.945 3.047 ( 2.849 0.747 0.000) 2.945 3.071 ( -4.847 -0.989 0.000) 4.947 3.071 ( 4.847 -0.989 0.000) 4.947 3.169 ( -2.925 3.146 0.000) 4.295 3.169 ( 2.925 3.146 0.000) 4.295 3.232 ( -6.274 -2.126 0.000) 6.624 3.232 ( 6.274 -2.126 0.000) 6.624 3.309 ( -0.844 2.341 0.000) 2.489 3.309 ( 0.844 2.341 0.000) 2.489 3.358 ( -4.534 -2.841 0.000) 5.351 3.358 ( 4.534 -2.841 0.000) 5.351 3.430 ( -0.053 3.551 0.000) 3.552 3.430 ( 0.053 3.551 0.000) 3.552 3.525 ( -0.538 -4.273 0.000) 4.307 3.525 ( 0.538 -4.273 0.000) 4.307 3.632 ( -4.480 0.386 0.000) 4.496 3.632 ( 4.480 0.386 0.000) 4.496 3.671 ( -0.675 -3.593 0.000) 3.656 3.671 ( 0.675 -3.593 0.000) 3.656 3.808 ( -2.316 1.949 0.000) 3.027 3.808 ( 2.316 1.949 0.000) 3.027 3.842 ( -0.337 -1.502 0.000) 1.539 3.842 ( 0.337 -1.502 0.000) 1.539 3.968 ( -2.055 4.340 0.000) 4.802 3.968 ( 2.055 4.340 0.000) 4.802 4.027 ( -2.171 -2.371 0.000) 3.215 4.027 ( 2.171 -2.371 0.000) 3.215 4.294 ( -3.261 3.537 0.000) 4.811 4.294 ( 3.261 3.537 0.000) 4.811 4.318 ( -1.151 1.214 0.000) 1.673 4.318 ( 1.151 1.214 0.000) 1.673 4.427 ( -0.122 1.411 0.000) 1.416 4.427 ( 0.122 1.411 0.000) 1.416 4.466 ( -0.605 -2.927 0.000) 2.989 4.466 ( 0.605 -2.927 0.000) 2.989 4.581 ( -0.963 -0.214 0.000) 0.987 4.581 ( 0.963 -0.214 0.000) 0.987 4.635 ( -0.448 -5.337 0.000) 5.356 4.635 ( 0.448 -5.337 0.000) 5.356 5.150 ( -1.516 3.287 0.000) 3.619 5.150 ( 1.516 3.287 0.000) 3.619 5.191 ( -1.205 -1.089 0.000) 1.624 5.191 ( 1.205 -1.089 0.000) 1.624 7.667 ( -0.698 0.821 0.000) 1.078 7.667 ( 0.698 0.821 0.000) 1.078 7.682 ( -0.020 -0.711 0.000) 0.711 7.682 ( 0.020 -0.711 0.000) 0.711 7.921 ( -2.098 0.972 0.000) 2.312 7.921 ( 2.098 0.972 0.000) 2.312 7.944 ( -1.862 -1.392 0.000) 2.325 7.944 ( 1.862 -1.392 0.000) 2.325 8.145 ( -1.188 2.752 0.000) 2.998 8.145 ( 1.188 2.752 0.000) 2.998 8.180 ( -0.743 -1.033 0.000) 1.272 8.180 ( 0.743 -1.033 0.000) 1.272 9.405 ( -1.365 1.236 0.000) 1.841 9.405 ( 1.365 1.236 0.000) 1.841 9.431 ( -1.970 -1.506 0.000) 2.480 9.431 ( 1.970 -1.506 0.000) 2.480 10.202 ( -0.939 2.197 0.000) 2.390 10.202 ( 0.939 2.197 0.000) 2.390 10.229 ( -1.238 -0.559 0.000) 1.358 10.229 ( 1.238 -0.559 0.000) 1.358 20.207 ( -0.799 3.299 0.000) 3.394 20.207 ( 0.799 3.299 0.000) 3.394 20.277 ( -1.635 -3.931 0.000) 4.258 20.277 ( 1.635 -3.931 0.000) 4.258 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 0.000 0.000 14.584) 14.584 0.361 ( 0.000 0.000 17.985) 17.985 0.674 ( 0.000 0.000 -3.431) 3.431 0.748 ( 0.000 0.000 34.833) 34.833 0.934 ( 0.000 0.000 -5.087) 5.087 1.255 ( 0.000 0.000 13.542) 13.542 1.587 ( 0.000 0.000 -0.974) 0.974 1.590 ( 0.000 0.000 -1.257) 1.257 1.624 ( 0.000 0.000 4.783) 4.783 1.660 ( 0.000 0.000 -2.412) 2.412 1.726 ( 0.000 0.000 3.751) 3.751 1.728 ( 0.000 0.000 1.761) 1.761 1.739 ( 0.000 0.000 -2.194) 2.194 1.848 ( 0.000 0.000 1.361) 1.361 1.953 ( 0.000 0.000 -8.775) 8.775 2.016 ( 0.000 0.000 1.941) 1.941 2.035 ( 0.000 0.000 -3.879) 3.879 2.099 ( 0.000 0.000 5.544) 5.544 2.248 ( 0.000 0.000 -23.715) 23.715 2.267 ( 0.000 0.000 -15.028) 15.028 2.310 ( 0.000 0.000 -3.826) 3.826 2.406 ( 0.000 0.000 -7.943) 7.943 2.417 ( 0.000 0.000 0.561) 0.561 2.419 ( 0.000 0.000 0.031) 0.031 2.698 ( 0.000 0.000 5.259) 5.259 2.921 ( 0.000 0.000 -2.629) 2.629 2.947 ( 0.000 0.000 9.686) 9.686 2.953 ( 0.000 0.000 3.633) 3.633 3.059 ( 0.000 0.000 5.598) 5.598 3.144 ( 0.000 0.000 -4.660) 4.660 3.231 ( 0.000 0.000 2.668) 2.668 3.258 ( 0.000 0.000 1.075) 1.075 3.313 ( 0.000 0.000 0.009) 0.009 3.352 ( 0.000 0.000 -3.407) 3.407 3.371 ( 0.000 0.000 2.027) 2.027 3.420 ( 0.000 0.000 3.437) 3.437 3.446 ( 0.000 0.000 -1.892) 1.892 3.536 ( 0.000 0.000 0.966) 0.966 3.538 ( 0.000 0.000 1.384) 1.384 3.543 ( 0.000 0.000 -2.590) 2.590 3.593 ( 0.000 0.000 -2.288) 2.288 3.659 ( 0.000 0.000 -1.204) 1.204 3.692 ( 0.000 0.000 0.366) 0.366 3.733 ( 0.000 0.000 -1.351) 1.351 3.759 ( 0.000 0.000 2.351) 2.351 3.783 ( 0.000 0.000 2.067) 2.067 3.784 ( 0.000 0.000 2.868) 2.868 3.825 ( 0.000 0.000 0.669) 0.669 3.838 ( 0.000 0.000 0.730) 0.730 3.952 ( 0.000 0.000 -3.155) 3.155 4.093 ( 0.000 0.000 0.899) 0.899 4.122 ( 0.000 0.000 -0.085) 0.085 4.172 ( 0.000 0.000 0.097) 0.097 4.198 ( 0.000 0.000 2.019) 2.019 4.202 ( 0.000 0.000 -1.431) 1.431 4.230 ( 0.000 0.000 0.147) 0.147 4.250 ( 0.000 0.000 -0.946) 0.946 4.266 ( 0.000 0.000 1.324) 1.324 4.300 ( 0.000 0.000 1.466) 1.466 4.314 ( 0.000 0.000 -3.190) 3.190 4.347 ( 0.000 0.000 -1.554) 1.554 4.347 ( 0.000 0.000 -0.732) 0.732 4.581 ( 0.000 0.000 0.558) 0.558 4.583 ( 0.000 0.000 1.226) 1.226 4.605 ( 0.000 0.000 1.503) 1.503 4.611 ( 0.000 0.000 -0.652) 0.652 4.669 ( 0.000 0.000 1.465) 1.465 4.734 ( 0.000 0.000 -1.184) 1.184 4.865 ( 0.000 0.000 0.359) 0.359 4.910 ( 0.000 0.000 2.341) 2.341 4.913 ( 0.000 0.000 -1.827) 1.827 5.016 ( 0.000 0.000 -1.416) 1.416 7.564 ( 0.000 0.000 0.643) 0.643 7.591 ( 0.000 0.000 -0.580) 0.580 7.703 ( 0.000 0.000 0.477) 0.477 7.736 ( 0.000 0.000 -1.012) 1.012 7.826 ( 0.000 0.000 0.208) 0.208 7.837 ( 0.000 0.000 -0.216) 0.216 7.971 ( 0.000 0.000 0.398) 0.398 7.991 ( 0.000 0.000 -0.397) 0.397 8.083 ( 0.000 0.000 0.436) 0.436 8.097 ( 0.000 0.000 0.529) 0.529 8.149 ( 0.000 0.000 -0.072) 0.072 8.157 ( 0.000 0.000 0.261) 0.261 9.420 ( 0.000 0.000 0.680) 0.680 9.475 ( 0.000 0.000 -1.514) 1.514 9.752 ( 0.000 0.000 1.260) 1.260 9.801 ( 0.000 0.000 -0.743) 0.743 10.193 ( 0.000 0.000 0.193) 0.193 10.212 ( 0.000 0.000 -0.791) 0.791 10.303 ( 0.000 0.000 2.400) 2.400 10.404 ( 0.000 0.000 -1.925) 1.925 20.033 ( 0.000 0.000 -0.004) 0.004 20.042 ( 0.000 0.000 -0.288) 0.288 20.080 ( 0.000 0.000 1.190) 1.190 20.130 ( 0.000 0.000 -0.909) 0.909 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 13.325 0.000 9.169) 16.175 0.705 ( 16.506 0.000 19.160) 25.289 0.757 ( 7.612 0.000 -3.112) 8.223 1.008 ( 28.864 0.000 20.132) 35.191 1.163 ( 20.000 0.000 -3.474) 20.300 1.406 ( 13.716 0.000 10.099) 17.033 1.624 ( 2.689 0.000 0.041) 2.689 1.661 ( 6.682 0.000 -0.646) 6.714 1.701 ( 7.151 0.000 2.590) 7.605 1.793 ( 4.546 0.000 -2.397) 5.139 1.801 ( 8.462 0.000 -1.502) 8.594 1.804 ( 12.434 0.000 4.025) 13.069 1.815 ( 8.346 0.000 -2.068) 8.598 1.922 ( 8.589 0.000 3.859) 9.416 2.051 ( 8.382 0.000 -7.935) 11.543 2.108 ( 9.052 0.000 -2.495) 9.390 2.114 ( 6.265 0.000 -0.345) 6.275 2.144 ( 5.611 0.000 1.657) 5.851 2.243 ( -0.070 0.000 -13.354) 13.354 2.306 ( 4.101 0.000 -16.709) 17.205 2.307 ( -0.765 0.000 -2.585) 2.696 2.410 ( -0.837 0.000 0.244) 0.872 2.434 ( 4.787 0.000 -6.904) 8.402 2.435 ( 2.252 0.000 -0.474) 2.301 2.719 ( 2.120 0.000 4.470) 4.947 2.889 ( -1.902 0.000 3.708) 4.167 2.941 ( -0.382 0.000 1.097) 1.161 2.958 ( 0.567 0.000 3.477) 3.523 3.037 ( -2.088 0.000 4.019) 4.529 3.121 ( -2.117 0.000 -2.799) 3.509 3.211 ( -3.438 0.000 1.382) 3.705 3.249 ( 0.842 0.000 1.315) 1.561 3.296 ( -4.073 0.000 -2.224) 4.641 3.312 ( -1.161 0.000 -0.513) 1.269 3.372 ( -0.891 0.000 1.181) 1.479 3.384 ( -2.953 0.000 2.396) 3.803 3.422 ( -0.743 0.000 0.164) 0.761 3.531 ( -0.669 0.000 1.286) 1.450 3.537 ( 0.087 0.000 -1.361) 1.364 3.557 ( 1.476 0.000 -0.063) 1.477 3.589 ( -0.710 0.000 -2.944) 3.029 3.657 ( -0.711 0.000 -0.685) 0.987 3.691 ( -0.257 0.000 0.771) 0.813 3.695 ( -4.971 0.000 7.584) 9.067 3.740 ( -0.627 0.000 -0.380) 0.733 3.751 ( -2.444 0.000 1.770) 3.018 3.778 ( 0.489 0.000 2.128) 2.183 3.786 ( 0.831 0.000 2.513) 2.647 3.813 ( -1.099 0.000 0.735) 1.322 3.937 ( -3.298 0.000 -3.124) 4.543 3.976 ( -5.904 0.000 2.458) 6.395 4.029 ( -5.042 0.000 0.715) 5.093 4.168 ( -0.964 0.000 1.077) 1.446 4.186 ( -1.420 0.000 1.282) 1.913 4.208 ( -2.006 0.000 0.063) 2.007 4.218 ( -1.010 0.000 1.528) 1.832 4.220 ( -3.087 0.000 -0.608) 3.146 4.266 ( -3.480 0.000 -2.080) 4.054 4.289 ( -0.728 0.000 1.354) 1.537 4.335 ( -1.211 0.000 -0.706) 1.402 4.342 ( -0.124 0.000 -3.938) 3.940 4.372 ( 1.172 0.000 -4.648) 4.794 4.538 ( -1.251 0.000 3.762) 3.964 4.600 ( 1.759 0.000 0.366) 1.796 4.624 ( 1.191 0.000 -0.493) 1.288 4.657 ( 0.787 0.000 2.054) 2.199 4.689 ( 1.862 0.000 1.438) 2.353 4.753 ( 1.722 0.000 -1.175) 2.085 4.905 ( 1.331 0.000 1.600) 2.081 4.942 ( 4.154 0.000 -0.065) 4.155 5.018 ( 1.432 0.000 -2.347) 2.750 5.184 ( 13.334 0.000 -19.568) 23.680 7.573 ( 0.896 0.000 0.607) 1.082 7.600 ( 0.886 0.000 -0.596) 1.068 7.695 ( -0.525 0.000 0.808) 0.964 7.733 ( -0.316 0.000 -0.782) 0.844 7.831 ( 0.672 0.000 0.382) 0.773 7.853 ( 1.506 0.000 -0.523) 1.594 7.968 ( -0.218 0.000 0.725) 0.757 8.000 ( 0.739 0.000 -0.593) 0.947 8.066 ( -1.159 0.000 0.969) 1.511 8.077 ( -2.400 0.000 1.574) 2.870 8.137 ( 1.044 0.000 1.517) 1.842 8.167 ( 0.281 0.000 0.684) 0.739 9.413 ( -0.598 0.000 0.611) 0.855 9.463 ( -1.217 0.000 -1.317) 1.793 9.632 ( -9.428 0.000 8.329) 12.580 9.717 ( -3.809 0.000 0.363) 3.826 10.184 ( -0.901 0.000 0.172) 0.917 10.200 ( -1.095 0.000 -0.699) 1.299 10.288 ( -1.398 0.000 2.192) 2.599 10.382 ( -2.198 0.000 -1.771) 2.823 20.050 ( 1.261 0.000 0.265) 1.288 20.059 ( 1.662 0.000 -0.271) 1.684 20.161 ( 3.214 0.000 0.028) 3.214 20.294 ( 11.254 0.000 -12.142) 16.556 ======================= Grid point 47 (18/45) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 13.344 0.000 5.163) 14.308 0.929 ( 8.828 0.000 -2.412) 9.151 0.983 ( 13.739 0.000 20.627) 24.784 1.569 ( 16.842 0.000 7.048) 18.258 1.661 ( 29.187 0.000 2.349) 29.282 1.690 ( 4.032 0.000 1.680) 4.368 1.696 ( 17.554 0.000 0.415) 17.559 1.794 ( 5.714 0.000 -1.912) 6.026 1.836 ( 6.960 0.000 2.717) 7.471 1.891 ( 5.510 0.000 0.705) 5.555 2.013 ( 10.002 0.000 -4.454) 10.949 2.045 ( 14.209 0.000 -1.295) 14.268 2.105 ( 16.658 0.000 2.911) 16.910 2.169 ( 13.716 0.000 2.264) 13.902 2.216 ( 8.482 0.000 -7.857) 11.562 2.244 ( 7.110 0.000 0.489) 7.126 2.267 ( -1.150 0.000 -0.263) 1.180 2.272 ( 4.588 0.000 -5.165) 6.909 2.320 ( 9.288 0.000 -1.628) 9.430 2.345 ( 12.942 0.000 -6.544) 14.503 2.400 ( 1.001 0.000 2.493) 2.687 2.452 ( 10.219 0.000 -9.981) 14.284 2.520 ( 6.562 0.000 -1.455) 6.721 2.577 ( 8.092 0.000 -7.859) 11.280 2.756 ( 0.710 0.000 3.128) 3.208 2.891 ( 2.728 0.000 -1.897) 3.323 2.948 ( 1.759 0.000 1.194) 2.126 2.978 ( 1.398 0.000 2.421) 2.796 3.008 ( 0.611 0.000 1.083) 1.243 3.067 ( -3.210 0.000 -0.438) 3.240 3.130 ( -4.347 0.000 0.885) 4.437 3.187 ( -6.087 0.000 -1.364) 6.238 3.271 ( 0.938 0.000 1.426) 1.707 3.299 ( -0.352 0.000 -0.635) 0.726 3.310 ( -3.299 0.000 1.526) 3.635 3.339 ( -2.828 0.000 -1.423) 3.166 3.435 ( 0.250 0.000 1.059) 1.088 3.507 ( -1.380 0.000 0.464) 1.455 3.544 ( -2.597 0.000 -2.251) 3.436 3.551 ( 0.849 0.000 2.190) 2.349 3.596 ( 0.976 0.000 -3.213) 3.358 3.613 ( -3.319 0.000 2.345) 4.064 3.644 ( -1.703 0.000 4.412) 4.729 3.666 ( -2.386 0.000 1.067) 2.614 3.674 ( -5.203 0.000 4.059) 6.599 3.701 ( -2.750 0.000 -0.470) 2.790 3.775 ( -2.186 0.000 1.761) 2.807 3.789 ( -1.731 0.000 -0.439) 1.786 3.797 ( -0.451 0.000 1.088) 1.178 3.821 ( -5.946 0.000 -0.970) 6.025 3.885 ( -4.206 0.000 0.424) 4.227 3.937 ( -4.235 0.000 1.434) 4.472 4.097 ( -5.307 0.000 -0.379) 5.320 4.119 ( -6.134 0.000 -0.528) 6.157 4.155 ( -2.655 0.000 0.247) 2.667 4.171 ( -3.997 0.000 2.278) 4.601 4.172 ( -1.045 0.000 -0.355) 1.104 4.223 ( 0.209 0.000 0.776) 0.804 4.270 ( -1.308 0.000 1.071) 1.691 4.305 ( -1.737 0.000 -0.393) 1.781 4.346 ( 0.879 0.000 -6.130) 6.193 4.370 ( -0.502 0.000 -2.692) 2.738 4.510 ( -2.058 0.000 4.134) 4.618 4.640 ( 2.122 0.000 0.145) 2.127 4.648 ( -1.639 0.000 1.430) 2.175 4.653 ( 1.637 0.000 -0.134) 1.642 4.734 ( 2.468 0.000 1.117) 2.709 4.789 ( 1.673 0.000 -1.078) 1.990 4.935 ( 1.979 0.000 2.763) 3.398 5.035 ( 4.100 0.000 -0.362) 4.116 5.048 ( 1.999 0.000 -0.985) 2.228 5.293 ( -0.431 0.000 -14.232) 14.238 7.597 ( 1.455 0.000 0.547) 1.555 7.624 ( 1.516 0.000 -0.637) 1.645 7.687 ( -0.408 0.000 0.754) 0.857 7.724 ( -0.536 0.000 -0.770) 0.938 7.852 ( 1.400 0.000 0.578) 1.515 7.890 ( 2.007 0.000 -1.127) 2.302 7.965 ( -0.013 0.000 1.358) 1.358 8.014 ( 0.574 0.000 -0.819) 1.000 8.040 ( -0.896 0.000 2.082) 2.267 8.052 ( -0.693 0.000 0.594) 0.913 8.164 ( 1.408 0.000 0.855) 1.647 8.174 ( 0.513 0.000 0.910) 1.045 9.399 ( -0.772 0.000 0.492) 0.915 9.433 ( -1.648 0.000 -0.851) 1.854 9.504 ( -4.118 0.000 5.480) 6.855 9.626 ( -5.139 0.000 -0.775) 5.197 10.161 ( -1.221 0.000 0.124) 1.227 10.173 ( -1.526 0.000 -0.442) 1.589 10.254 ( -1.932 0.000 1.615) 2.518 10.325 ( -3.326 0.000 -1.367) 3.596 20.082 ( 1.918 0.000 0.313) 1.943 20.098 ( 2.042 0.000 -0.320) 2.067 20.235 ( 3.950 0.000 1.143) 4.112 20.411 ( 1.800 0.000 -8.203) 8.398 ======================= Grid point 48 (19/45) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 9.201 0.000 2.853) 9.633 1.067 ( 4.423 0.000 -1.159) 4.573 1.251 ( 13.258 0.000 15.926) 20.722 1.655 ( -4.735 0.000 9.155) 10.307 1.779 ( 4.750 0.000 2.374) 5.310 1.875 ( 2.057 0.000 -0.810) 2.211 1.920 ( 8.012 0.000 -4.079) 8.991 1.986 ( 6.914 0.000 -6.207) 9.291 1.988 ( 4.467 0.000 1.277) 4.646 2.164 ( 2.548 0.000 -5.842) 6.374 2.191 ( -1.544 0.000 -0.656) 1.678 2.248 ( 17.080 0.000 1.267) 17.127 2.267 ( 12.950 0.000 3.326) 13.371 2.288 ( -0.411 0.000 -5.522) 5.537 2.398 ( 10.903 0.000 -1.759) 11.044 2.410 ( 12.083 0.000 -0.300) 12.087 2.429 ( 8.147 0.000 4.888) 9.501 2.433 ( 8.478 0.000 -0.952) 8.532 2.484 ( 6.647 0.000 2.334) 7.045 2.582 ( 10.336 0.000 -2.621) 10.663 2.584 ( 15.476 0.000 2.583) 15.691 2.620 ( 4.165 0.000 -12.401) 13.081 2.686 ( 9.530 0.000 -1.376) 9.629 2.695 ( 5.554 0.000 -0.981) 5.640 2.816 ( 7.063 0.000 -1.436) 7.207 2.929 ( 1.877 0.000 -4.753) 5.110 2.991 ( -1.575 0.000 0.061) 1.576 3.010 ( -1.763 0.000 0.136) 1.768 3.036 ( 5.104 0.000 -1.005) 5.202 3.042 ( -4.695 0.000 -0.058) 4.695 3.067 ( -5.845 0.000 -0.391) 5.858 3.099 ( 6.274 0.000 -2.263) 6.670 3.259 ( -2.071 0.000 0.914) 2.264 3.272 ( -0.139 0.000 1.666) 1.672 3.273 ( -3.572 0.000 -1.564) 3.899 3.310 ( 0.636 0.000 2.318) 2.404 3.360 ( -6.227 0.000 0.162) 6.229 3.472 ( -4.056 0.000 1.829) 4.450 3.488 ( -2.190 0.000 -2.953) 3.676 3.503 ( -4.864 0.000 1.781) 5.180 3.543 ( -3.756 0.000 0.573) 3.800 3.581 ( -2.842 0.000 -3.021) 4.148 3.596 ( -1.825 0.000 5.704) 5.989 3.619 ( -2.583 0.000 -0.431) 2.619 3.634 ( 0.239 0.000 4.498) 4.504 3.652 ( -1.511 0.000 -2.198) 2.667 3.716 ( -2.734 0.000 2.487) 3.696 3.733 ( -2.644 0.000 -0.335) 2.665 3.746 ( -4.733 0.000 3.492) 5.882 3.766 ( -2.407 0.000 0.631) 2.488 3.800 ( -1.388 0.000 0.574) 1.502 3.863 ( -2.373 0.000 1.745) 2.945 3.965 ( -8.282 0.000 -1.112) 8.357 4.032 ( -1.174 0.000 -1.136) 1.634 4.094 ( -2.884 0.000 1.094) 3.084 4.137 ( 0.909 0.000 1.106) 1.432 4.178 ( 1.354 0.000 -0.526) 1.453 4.219 ( -1.585 0.000 -1.458) 2.154 4.235 ( -2.122 0.000 1.154) 2.415 4.268 ( -2.004 0.000 -0.238) 2.018 4.357 ( 0.222 0.000 -1.608) 1.623 4.399 ( 3.697 0.000 -4.510) 5.832 4.455 ( -3.151 0.000 4.061) 5.140 4.592 ( -4.037 0.000 -0.610) 4.083 4.676 ( 1.398 0.000 0.159) 1.407 4.682 ( 1.107 0.000 0.149) 1.117 4.779 ( 1.997 0.000 0.459) 2.049 4.812 ( 0.513 0.000 -0.786) 0.938 4.983 ( 2.775 0.000 3.019) 4.100 5.062 ( 0.046 0.000 -0.270) 0.273 5.115 ( 3.097 0.000 -0.523) 3.140 5.236 ( -4.020 0.000 -6.601) 7.728 7.627 ( 1.541 0.000 0.546) 1.635 7.656 ( 1.485 0.000 -0.567) 1.589 7.677 ( -0.541 0.000 0.451) 0.705 7.711 ( -0.875 0.000 -0.862) 1.228 7.883 ( 1.587 0.000 0.606) 1.699 7.919 ( 0.514 0.000 -1.004) 1.128 7.974 ( 1.107 0.000 1.170) 1.611 8.018 ( -0.288 0.000 -0.777) 0.829 8.032 ( -0.031 0.000 1.241) 1.242 8.041 ( -0.397 0.000 0.554) 0.681 8.186 ( 0.620 0.000 0.812) 1.021 8.187 ( 0.810 0.000 0.584) 0.998 9.386 ( -0.453 0.000 0.522) 0.691 9.404 ( -1.240 0.000 -0.302) 1.276 9.454 ( -0.984 0.000 2.034) 2.260 9.530 ( -4.297 0.000 -0.980) 4.407 10.141 ( -0.783 0.000 0.101) 0.790 10.146 ( -1.067 0.000 -0.102) 1.072 10.222 ( -1.026 0.000 0.773) 1.285 10.261 ( -2.860 0.000 -0.813) 2.974 20.119 ( 1.639 0.000 0.199) 1.652 20.132 ( 1.202 0.000 -0.288) 1.236 20.307 ( 3.232 0.000 0.844) 3.341 20.407 ( -1.597 0.000 -3.588) 3.928 ======================= Grid point 49 (20/45) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -2.701 0.000 0.786) 2.813 1.085 ( 2.701 0.000 0.786) 2.813 1.492 ( -10.833 0.000 11.491) 15.792 1.492 ( 10.833 0.000 11.491) 15.792 1.861 ( -3.093 0.000 1.685) 3.523 1.861 ( 3.093 0.000 1.685) 3.523 2.021 ( -2.571 0.000 -4.636) 5.302 2.021 ( 2.571 0.000 -4.636) 5.302 2.082 ( -5.133 0.000 -0.276) 5.141 2.082 ( 5.133 0.000 -0.276) 5.141 2.252 ( -2.798 0.000 -6.287) 6.881 2.252 ( 2.798 0.000 -6.287) 6.881 2.392 ( -4.804 0.000 -1.802) 5.131 2.392 ( 4.804 0.000 -1.802) 5.131 2.529 ( -0.987 0.000 1.408) 1.720 2.529 ( 0.987 0.000 1.408) 1.720 2.539 ( -1.941 0.000 5.201) 5.551 2.539 ( 1.941 0.000 5.201) 5.551 2.586 ( -5.499 0.000 -2.966) 6.247 2.586 ( 5.499 0.000 -2.966) 6.247 2.770 ( -3.652 0.000 -2.928) 4.681 2.770 ( 3.652 0.000 -2.928) 4.681 2.818 ( -2.486 0.000 0.134) 2.489 2.818 ( 2.486 0.000 0.134) 2.489 2.940 ( -0.726 0.000 -0.976) 1.217 2.940 ( 0.726 0.000 -0.976) 1.217 2.979 ( -8.496 0.000 -2.582) 8.880 2.979 ( 8.496 0.000 -2.582) 8.880 2.996 ( -1.462 0.000 -0.683) 1.614 2.996 ( 1.462 0.000 -0.683) 1.614 3.055 ( -9.086 0.000 -4.221) 10.019 3.055 ( 9.086 0.000 -4.221) 10.019 3.236 ( -0.566 0.000 -0.286) 0.634 3.236 ( 0.566 0.000 -0.286) 0.634 3.290 ( -1.911 0.000 3.726) 4.187 3.290 ( 1.911 0.000 3.726) 4.187 3.370 ( -5.723 0.000 0.490) 5.744 3.370 ( 5.723 0.000 0.490) 5.744 3.473 ( -2.700 0.000 0.837) 2.827 3.473 ( 2.700 0.000 0.837) 2.827 3.506 ( -3.709 0.000 -4.493) 5.826 3.506 ( 3.709 0.000 -4.493) 5.826 3.599 ( -3.067 0.000 6.817) 7.475 3.599 ( 3.067 0.000 6.817) 7.475 3.606 ( -1.633 0.000 0.664) 1.763 3.606 ( 1.633 0.000 0.664) 1.763 3.679 ( -1.898 0.000 1.037) 2.162 3.679 ( 1.898 0.000 1.037) 2.162 3.719 ( -2.011 0.000 -0.234) 2.024 3.719 ( 2.011 0.000 -0.234) 2.024 3.834 ( -3.731 0.000 -0.822) 3.820 3.834 ( 3.731 0.000 -0.822) 3.820 3.933 ( -6.988 0.000 3.590) 7.856 3.933 ( 6.988 0.000 3.590) 7.856 4.145 ( -5.179 0.000 -3.938) 6.506 4.145 ( 5.179 0.000 -3.938) 6.506 4.175 ( -2.288 0.000 1.218) 2.592 4.175 ( 2.288 0.000 1.218) 2.592 4.228 ( -1.916 0.000 -0.211) 1.927 4.228 ( 1.916 0.000 -0.211) 1.927 4.387 ( -2.635 0.000 1.919) 3.259 4.387 ( 2.635 0.000 1.919) 3.259 4.498 ( -5.159 0.000 -2.487) 5.727 4.498 ( 5.159 0.000 -2.487) 5.727 4.692 ( -0.142 0.000 0.225) 0.266 4.692 ( 0.142 0.000 0.225) 0.266 4.808 ( -0.889 0.000 -0.250) 0.923 4.808 ( 0.889 0.000 -0.250) 0.923 5.037 ( -2.406 0.000 1.779) 2.992 5.037 ( 2.406 0.000 1.779) 2.992 5.168 ( -2.734 0.000 -2.455) 3.674 5.168 ( 2.734 0.000 -2.455) 3.674 7.654 ( -1.174 0.000 0.587) 1.313 7.654 ( 1.174 0.000 0.587) 1.313 7.689 ( -1.292 0.000 -0.856) 1.550 7.689 ( 1.292 0.000 -0.856) 1.550 7.910 ( -1.083 0.000 0.223) 1.105 7.910 ( 1.083 0.000 0.223) 1.105 8.002 ( -1.322 0.000 -0.223) 1.341 8.002 ( 1.322 0.000 -0.223) 1.341 8.035 ( -0.249 0.000 0.739) 0.780 8.035 ( 0.249 0.000 0.739) 0.780 8.194 ( -0.079 0.000 0.617) 0.622 8.194 ( 0.079 0.000 0.617) 0.622 9.386 ( -0.484 0.000 0.381) 0.615 9.386 ( 0.484 0.000 0.381) 0.615 9.466 ( -2.070 0.000 -0.176) 2.078 9.466 ( 2.070 0.000 -0.176) 2.078 10.134 ( -0.147 0.000 0.100) 0.178 10.134 ( 0.147 0.000 0.100) 0.178 10.221 ( -1.048 0.000 -0.115) 1.055 10.221 ( 1.048 0.000 -0.115) 1.055 20.140 ( -0.364 0.000 -0.057) 0.368 20.140 ( 0.364 0.000 -0.057) 0.368 20.364 ( -2.582 0.000 -0.777) 2.696 20.364 ( 2.582 0.000 -0.777) 2.696 ======================= Grid point 54 (21/45) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 13.055 12.337) 17.962 0.679 ( 0.000 13.589 20.136) 24.292 0.968 ( 0.000 11.435 -5.600) 12.732 0.993 ( 0.000 26.002 15.471) 30.257 1.023 ( 0.000 28.707 -1.580) 28.751 1.276 ( 0.000 -0.206 9.228) 9.230 1.468 ( 0.000 -6.503 7.654) 10.043 1.475 ( 0.000 -13.597 4.774) 14.411 1.553 ( 0.000 -6.348 -5.467) 8.378 1.750 ( 0.000 11.627 -0.680) 11.647 1.751 ( 0.000 6.969 0.082) 6.969 1.837 ( 0.000 -1.412 -1.796) 2.284 1.855 ( 0.000 7.410 -1.351) 7.532 1.895 ( 0.000 3.882 1.049) 4.021 1.922 ( 0.000 0.789 3.616) 3.701 2.000 ( 0.000 1.986 -7.252) 7.519 2.129 ( 0.000 4.552 -3.161) 5.542 2.152 ( 0.000 6.453 -3.278) 7.238 2.243 ( 0.000 -2.078 -12.539) 12.710 2.312 ( 0.000 -3.740 -7.328) 8.227 2.313 ( 0.000 5.522 -12.789) 13.930 2.371 ( 0.000 3.892 -3.326) 5.120 2.464 ( 0.000 5.162 -2.382) 5.686 2.466 ( 0.000 4.866 0.197) 4.870 2.674 ( 0.000 -2.826 6.705) 7.277 2.829 ( 0.000 -9.141 6.863) 11.431 2.862 ( 0.000 -8.124 -2.458) 8.487 2.954 ( 0.000 -2.170 0.321) 2.194 2.988 ( 0.000 -6.555 4.194) 7.782 3.100 ( 0.000 -9.727 7.256) 12.135 3.103 ( 0.000 -8.142 -1.431) 8.267 3.220 ( 0.000 -0.356 -2.605) 2.629 3.236 ( 0.000 -6.352 -2.409) 6.793 3.294 ( 0.000 -1.760 1.571) 2.359 3.358 ( 0.000 -6.982 -4.309) 8.204 3.374 ( 0.000 -0.496 -0.885) 1.014 3.402 ( 0.000 -2.256 3.572) 4.225 3.501 ( 0.000 -4.567 -0.443) 4.588 3.535 ( 0.000 0.723 3.418) 3.494 3.571 ( 0.000 -1.758 3.226) 3.674 3.617 ( 0.000 -2.028 2.061) 2.892 3.623 ( 0.000 2.768 0.028) 2.768 3.684 ( 0.000 -1.318 -1.102) 1.717 3.698 ( 0.000 -4.121 1.703) 4.459 3.731 ( 0.000 1.176 -2.491) 2.754 3.783 ( 0.000 5.388 -2.471) 5.928 3.852 ( 0.000 5.785 3.662) 6.847 3.927 ( 0.000 6.618 1.111) 6.711 3.939 ( 0.000 3.441 -1.088) 3.609 4.016 ( 0.000 4.584 -2.408) 5.178 4.069 ( 0.000 -1.923 0.554) 2.001 4.080 ( 0.000 -3.775 1.321) 4.000 4.170 ( 0.000 0.925 0.126) 0.933 4.187 ( 0.000 -1.017 -0.805) 1.297 4.196 ( 0.000 -0.279 1.997) 2.017 4.236 ( 0.000 0.425 0.886) 0.983 4.263 ( 0.000 1.225 -0.932) 1.539 4.279 ( 0.000 1.173 0.083) 1.176 4.310 ( 0.000 0.530 0.915) 1.057 4.315 ( 0.000 0.089 -3.266) 3.267 4.349 ( 0.000 0.335 -1.295) 1.338 4.356 ( 0.000 0.864 -0.669) 1.093 4.463 ( 0.000 -6.984 2.790) 7.521 4.503 ( 0.000 -3.587 3.652) 5.119 4.557 ( 0.000 -7.259 0.775) 7.301 4.642 ( 0.000 -0.706 0.540) 0.889 4.659 ( 0.000 -5.487 -3.996) 6.788 4.666 ( 0.000 -1.835 -5.752) 6.037 4.951 ( 0.000 6.208 0.341) 6.217 4.993 ( 0.000 4.761 -0.466) 4.784 4.997 ( 0.000 6.936 1.766) 7.158 5.074 ( 0.000 5.056 -2.003) 5.438 7.573 ( 0.000 0.953 0.434) 1.047 7.596 ( 0.000 0.529 -0.642) 0.832 7.679 ( 0.000 -2.049 0.263) 2.065 7.681 ( 0.000 -2.935 0.671) 3.011 7.832 ( 0.000 0.321 0.185) 0.370 7.841 ( 0.000 0.315 -0.267) 0.413 7.988 ( 0.000 1.603 0.115) 1.607 8.004 ( 0.000 1.788 -0.975) 2.037 8.111 ( 0.000 2.545 0.990) 2.730 8.112 ( 0.000 0.254 1.919) 1.936 8.155 ( 0.000 -0.266 0.473) 0.542 8.211 ( 0.000 2.589 -3.642) 4.468 9.422 ( 0.000 0.282 0.949) 0.990 9.485 ( 0.000 0.853 -1.408) 1.646 9.588 ( 0.000 -8.765 7.819) 11.746 9.703 ( 0.000 -4.436 -0.164) 4.439 10.230 ( 0.000 3.312 0.988) 3.456 10.292 ( 0.000 1.715 -0.193) 1.725 10.431 ( 0.000 2.547 -1.653) 3.037 10.453 ( 0.000 7.769 -7.879) 11.065 20.038 ( 0.000 0.535 -0.083) 0.541 20.044 ( 0.000 0.153 -0.210) 0.260 20.075 ( 0.000 -0.466 1.039) 1.138 20.116 ( 0.000 -1.272 -0.667) 1.436 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.12 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 12.071 7.256 18.956) 23.616 0.792 ( 14.543 18.725 7.006) 24.722 1.050 ( 5.863 22.365 -2.872) 23.298 1.176 ( 20.248 20.302 10.125) 30.409 1.205 ( 17.764 8.317 0.048) 19.615 1.434 ( 13.525 1.725 6.265) 15.005 1.509 ( 4.716 -11.615 5.246) 13.590 1.617 ( 12.743 -7.719 5.651) 15.935 1.680 ( 12.114 -3.921 -4.212) 13.411 1.795 ( 4.020 8.609 -2.283) 9.772 1.815 ( 5.161 6.087 -0.655) 8.008 1.894 ( 4.917 4.599 0.289) 6.739 1.912 ( 6.052 4.513 -2.682) 8.012 1.983 ( 9.319 -0.111 1.857) 9.503 2.010 ( 8.508 2.188 3.181) 9.343 2.100 ( 9.243 1.344 -7.697) 12.103 2.164 ( 3.902 3.908 -1.017) 5.615 2.210 ( 4.896 3.517 -7.113) 9.324 2.278 ( 3.220 2.257 -8.142) 9.042 2.324 ( 1.727 2.928 -7.133) 7.902 2.353 ( 2.904 3.242 -6.671) 7.965 2.402 ( 4.337 0.486 -5.603) 7.102 2.460 ( 0.043 5.406 -1.969) 5.754 2.491 ( 2.788 5.302 -1.280) 6.126 2.686 ( 1.338 -3.580 5.464) 6.668 2.833 ( 0.516 -6.256 5.735) 8.502 2.865 ( 0.319 -7.734 -2.257) 8.063 2.955 ( -1.163 -2.284 4.759) 5.405 2.960 ( -0.464 -6.554 -1.555) 6.752 3.082 ( -1.092 -10.802 3.991) 11.567 3.113 ( -0.450 -3.430 1.083) 3.625 3.189 ( -1.672 -5.125 -1.546) 5.608 3.250 ( -0.201 -1.624 -2.027) 2.605 3.285 ( -0.694 -2.161 0.972) 2.469 3.332 ( -2.392 -5.543 -1.995) 6.359 3.371 ( -2.884 -2.182 2.509) 4.401 3.387 ( 0.147 -2.486 -1.674) 3.000 3.459 ( -3.061 -4.388 -0.498) 5.373 3.527 ( -0.021 -3.072 2.911) 4.232 3.558 ( -2.250 0.178 -0.828) 2.404 3.575 ( -0.644 -0.913 3.831) 3.990 3.616 ( -1.236 0.200 0.647) 1.410 3.695 ( -0.267 -1.891 0.595) 2.001 3.697 ( -1.178 -2.055 -0.716) 2.475 3.740 ( 1.013 3.656 -0.541) 3.832 3.774 ( 0.280 4.135 -0.580) 4.185 3.833 ( -1.652 3.683 3.030) 5.047 3.878 ( -3.237 5.809 1.406) 6.797 3.899 ( -2.809 5.566 1.224) 6.353 3.972 ( -5.728 0.971 -2.122) 6.185 3.988 ( -4.604 1.400 2.137) 5.266 4.035 ( -3.608 1.428 0.343) 3.896 4.147 ( -3.167 -1.621 0.754) 3.636 4.178 ( -2.045 -0.627 0.217) 2.150 4.189 ( -1.747 -1.013 0.012) 2.019 4.209 ( -2.493 -0.603 0.398) 2.595 4.248 ( -0.742 1.085 0.024) 1.315 4.263 ( -2.951 0.242 -0.535) 3.009 4.299 ( -0.325 1.212 1.241) 1.765 4.339 ( 1.840 -0.516 -3.863) 4.310 4.348 ( -0.443 0.574 -1.123) 1.337 4.365 ( 0.733 0.407 -2.184) 2.339 4.478 ( 1.021 -5.582 3.466) 6.649 4.509 ( 0.937 -4.844 3.121) 5.838 4.558 ( 0.809 -5.746 0.266) 5.809 4.648 ( 0.510 -1.089 0.592) 1.340 4.690 ( 2.296 -4.806 -1.095) 5.438 4.712 ( 1.879 -1.052 -4.957) 5.404 4.974 ( 1.592 5.503 1.575) 5.941 5.010 ( 2.713 5.051 0.508) 5.756 5.082 ( 0.861 4.476 -1.362) 4.757 5.128 ( 8.478 -2.133 -8.155) 11.955 7.581 ( 0.847 0.904 0.456) 1.320 7.605 ( 0.896 0.539 -0.651) 1.232 7.675 ( -0.001 -1.651 0.527) 1.733 7.690 ( 0.501 -2.657 0.174) 2.709 7.837 ( 0.584 0.327 0.334) 0.748 7.854 ( 1.195 0.003 -0.443) 1.274 7.988 ( -0.139 1.530 0.010) 1.536 8.002 ( -0.192 1.170 -0.870) 1.470 8.087 ( -1.127 1.754 1.863) 2.796 8.136 ( 0.032 1.877 -0.148) 1.883 8.147 ( 0.095 0.555 0.706) 0.903 8.188 ( -1.127 2.436 -0.375) 2.710 9.415 ( -0.611 0.265 0.863) 1.090 9.471 ( -1.324 0.691 -1.086) 1.847 9.546 ( -3.372 -4.881 6.726) 8.968 9.673 ( -2.958 -3.949 -0.570) 4.967 10.218 ( -1.163 3.104 0.799) 3.409 10.274 ( -1.811 2.273 -0.759) 3.004 10.370 ( -5.932 7.265 -2.046) 9.599 10.404 ( -2.624 2.103 -1.567) 3.710 20.057 ( 1.472 0.750 0.187) 1.662 20.064 ( 1.960 0.511 -0.204) 2.036 20.147 ( 2.990 -1.436 -0.035) 3.317 20.210 ( 9.296 -5.947 -4.666) 11.982 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.25 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 11.663 12.633 10.994) 20.408 1.067 ( 12.449 16.011 11.070) 23.105 1.189 ( 7.514 22.727 -2.158) 24.034 1.572 ( 16.618 1.729 2.310) 16.867 1.605 ( 6.630 -8.072 2.721) 10.794 1.682 ( 18.647 2.092 1.934) 18.863 1.719 ( 16.851 3.493 3.781) 17.620 1.870 ( 6.170 5.939 -4.212) 9.544 1.905 ( 7.620 3.082 -0.330) 8.227 1.931 ( 11.768 -0.906 1.174) 11.861 1.982 ( 15.605 1.014 -1.054) 15.674 2.029 ( 9.306 -2.246 1.007) 9.626 2.077 ( 10.519 3.298 -0.548) 11.038 2.177 ( 8.617 -1.923 -2.593) 9.202 2.247 ( 13.410 4.546 0.695) 14.177 2.274 ( 5.010 0.002 -2.130) 5.444 2.302 ( 5.260 2.598 -1.198) 5.988 2.306 ( 5.451 1.670 -1.822) 5.985 2.356 ( 9.585 3.096 -5.691) 11.569 2.380 ( 7.625 6.016 -1.915) 9.899 2.450 ( 2.906 5.853 1.078) 6.624 2.491 ( 7.588 5.313 -9.069) 12.964 2.553 ( 8.450 0.252 -4.352) 9.508 2.589 ( 6.910 3.776 -3.968) 8.818 2.725 ( 2.401 -2.768 2.493) 4.432 2.840 ( 0.054 -4.633 1.230) 4.794 2.885 ( 2.495 -6.636 0.141) 7.091 2.952 ( 2.859 -4.238 0.096) 5.113 2.985 ( 1.894 -4.785 1.101) 5.263 3.059 ( -0.934 -3.481 3.749) 5.200 3.081 ( -2.049 -3.210 -2.168) 4.382 3.144 ( -3.558 -2.861 0.028) 4.566 3.214 ( -3.257 -3.022 0.411) 4.462 3.262 ( -3.219 -4.686 -2.088) 6.056 3.278 ( -0.530 -1.958 1.612) 2.591 3.311 ( -2.485 -2.999 1.662) 4.235 3.386 ( 0.451 -3.770 -2.773) 4.702 3.443 ( 0.241 -5.401 0.520) 5.431 3.517 ( -2.599 0.608 -1.212) 2.931 3.530 ( -0.564 -3.939 1.552) 4.271 3.557 ( -1.349 -1.375 4.586) 4.974 3.600 ( -0.433 -1.909 0.923) 2.164 3.638 ( -4.452 0.461 0.531) 4.507 3.677 ( -1.498 -0.190 -0.227) 1.527 3.724 ( -2.903 4.841 0.942) 5.723 3.747 ( -4.141 1.439 -0.571) 4.421 3.798 ( -2.915 1.242 0.428) 3.197 3.819 ( -3.230 2.183 -0.674) 3.956 3.832 ( -2.610 2.494 1.687) 3.985 3.864 ( -3.530 2.499 -0.271) 4.333 3.906 ( -3.545 3.806 1.749) 5.488 3.939 ( -5.823 0.306 0.735) 5.877 4.050 ( -5.941 -3.609 0.772) 6.994 4.105 ( -5.189 -0.071 -1.081) 5.301 4.132 ( -5.009 -0.731 0.223) 5.067 4.152 ( -2.112 -1.114 -0.937) 2.565 4.212 ( -1.284 1.646 1.020) 2.323 4.236 ( 0.213 1.129 1.882) 2.205 4.295 ( -0.349 1.924 0.893) 2.150 4.329 ( -1.453 2.207 -0.154) 2.647 4.366 ( 1.078 1.505 -4.986) 5.319 4.379 ( 0.576 0.411 -1.933) 2.059 4.480 ( -0.963 -2.736 3.619) 4.637 4.542 ( 1.773 -6.535 1.725) 6.987 4.587 ( 1.966 -5.225 0.305) 5.591 4.651 ( -0.367 -1.214 0.166) 1.279 4.727 ( 0.308 -2.108 -2.253) 3.101 4.730 ( 1.364 -4.276 -1.092) 4.619 5.008 ( 1.906 5.669 2.454) 6.464 5.079 ( 3.670 3.332 0.204) 4.961 5.101 ( 1.023 4.166 -1.065) 4.420 5.228 ( 1.533 -4.557 -7.980) 9.317 7.604 ( 1.401 0.798 0.473) 1.680 7.630 ( 1.481 0.513 -0.670) 1.705 7.677 ( 0.100 -0.788 0.423) 0.900 7.697 ( 0.247 -1.997 -0.144) 2.017 7.855 ( 1.196 0.153 0.515) 1.311 7.884 ( 1.737 -0.528 -0.838) 1.999 7.980 ( -0.699 1.138 0.113) 1.340 7.998 ( -0.200 -0.312 -0.411) 0.554 8.070 ( -0.462 2.556 1.868) 3.199 8.112 ( -1.093 3.513 -0.837) 3.773 8.171 ( 1.279 0.506 0.906) 1.647 8.182 ( 0.233 0.858 1.125) 1.434 9.401 ( -0.773 0.233 0.678) 1.054 9.439 ( -1.681 0.523 -0.601) 1.860 9.483 ( -2.794 -1.477 3.947) 5.056 9.597 ( -4.410 -2.720 -1.081) 5.293 10.190 ( -1.530 2.625 0.456) 3.072 10.226 ( -2.758 3.579 -1.280) 4.696 10.277 ( -3.371 2.701 1.423) 4.549 10.338 ( -3.772 1.190 -1.244) 4.146 20.094 ( 2.152 1.211 0.291) 2.487 20.109 ( 2.370 1.228 -0.327) 2.689 20.217 ( 3.799 -1.841 0.894) 4.315 20.338 ( 3.470 -6.312 -5.109) 8.831 ======================= Grid point 57 (24/45) ======================= q-point: ( 0.38 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 9.149 17.787 3.620) 20.327 1.292 ( 8.008 13.609 7.307) 17.399 1.320 ( 7.458 16.966 4.050) 18.970 1.665 ( -3.809 1.644 6.456) 7.675 1.742 ( 6.095 -5.699 4.484) 9.473 1.897 ( 7.315 -0.518 -4.511) 8.609 1.916 ( 1.956 1.820 0.428) 2.705 1.973 ( 4.558 3.306 -5.739) 8.040 2.064 ( 5.174 4.087 -0.092) 6.594 2.189 ( 5.687 0.445 -3.085) 6.485 2.198 ( 5.911 0.796 -2.878) 6.623 2.227 ( 2.659 1.282 -2.129) 3.639 2.284 ( 12.764 -4.072 1.984) 13.544 2.306 ( 6.657 2.054 -1.167) 7.064 2.356 ( 7.103 -2.521 -3.112) 8.154 2.377 ( 9.332 -0.232 0.884) 9.377 2.474 ( 7.548 3.534 1.560) 8.478 2.514 ( 5.415 2.521 0.282) 5.980 2.523 ( 10.353 4.826 2.630) 11.722 2.550 ( 7.547 2.390 1.259) 8.016 2.632 ( 5.504 1.746 -4.289) 7.193 2.641 ( 13.041 3.681 -2.740) 13.825 2.675 ( 5.352 -0.998 -2.831) 6.136 2.733 ( 7.869 1.864 -1.403) 8.207 2.817 ( 7.752 1.007 -1.206) 7.910 2.873 ( 4.347 -3.995 -3.554) 6.891 2.960 ( 2.216 -4.502 0.179) 5.021 2.995 ( 0.702 -2.739 1.526) 3.213 3.032 ( -0.318 -4.178 -1.346) 4.401 3.058 ( 0.251 1.324 -0.013) 1.348 3.061 ( -0.895 0.329 -1.253) 1.575 3.088 ( 1.982 -0.100 -2.646) 3.308 3.167 ( -0.182 -6.345 0.446) 6.364 3.197 ( -3.097 -4.110 -2.290) 5.633 3.273 ( -0.674 -3.516 5.258) 6.361 3.284 ( -0.783 -0.316 -1.283) 1.536 3.367 ( -4.030 0.231 0.386) 4.055 3.410 ( -4.708 -3.587 -0.825) 5.976 3.434 ( -3.037 -5.063 -0.143) 5.906 3.469 ( -4.173 -0.679 0.021) 4.228 3.512 ( -3.737 -2.951 6.807) 8.307 3.572 ( -1.658 -0.170 1.687) 2.371 3.581 ( -2.219 -0.268 0.607) 2.316 3.647 ( -2.726 0.819 -0.472) 2.885 3.656 ( -3.443 0.385 0.637) 3.523 3.679 ( -0.646 -1.349 0.917) 1.754 3.731 ( -4.979 1.899 -0.489) 5.351 3.747 ( -2.335 -0.793 -1.263) 2.770 3.794 ( -3.234 3.286 1.217) 4.769 3.809 ( -0.122 3.408 1.924) 3.916 3.821 ( -3.731 -0.035 1.024) 3.869 3.855 ( -2.635 3.385 0.868) 4.376 3.963 ( -6.098 0.556 -2.130) 6.484 3.984 ( -1.473 -5.577 -0.931) 5.843 4.043 ( -4.231 0.044 0.686) 4.287 4.120 ( -1.426 -2.823 -2.165) 3.833 4.205 ( 0.496 3.116 1.936) 3.702 4.263 ( 1.954 1.402 1.328) 2.747 4.276 ( -2.067 3.675 1.572) 4.500 4.294 ( -1.336 2.842 -0.889) 3.264 4.380 ( 0.027 1.488 -0.984) 1.784 4.406 ( 2.623 0.794 -4.060) 4.898 4.444 ( -2.213 -0.733 2.181) 3.193 4.547 ( -1.878 -4.278 -0.188) 4.676 4.624 ( 1.552 -4.783 0.455) 5.049 4.643 ( 0.044 -2.393 0.141) 2.397 4.731 ( 0.319 -4.549 -1.009) 4.670 4.746 ( 0.141 -5.625 -0.983) 5.712 5.049 ( 2.162 5.221 2.414) 6.145 5.110 ( -0.123 3.912 -0.208) 3.920 5.144 ( 2.549 2.138 -0.060) 3.327 5.218 ( -1.710 -1.345 -3.815) 4.392 7.633 ( 1.465 0.664 0.488) 1.681 7.659 ( 1.353 0.332 -0.568) 1.504 7.676 ( -0.264 -0.082 0.297) 0.406 7.698 ( -0.242 -1.092 -0.440) 1.202 7.881 ( 1.422 -0.059 0.474) 1.500 7.913 ( 0.817 -0.421 -1.244) 1.547 7.967 ( -0.243 -0.535 1.008) 1.166 7.992 ( -0.504 -1.288 -0.179) 1.395 8.070 ( 0.427 3.279 1.016) 3.459 8.096 ( -0.679 3.706 -0.495) 3.800 8.189 ( 0.600 0.096 0.996) 1.167 8.192 ( 0.598 0.397 0.668) 0.980 9.389 ( -0.370 0.293 0.569) 0.739 9.411 ( -1.267 0.700 -0.453) 1.517 9.444 ( -0.872 -0.914 1.763) 2.169 9.513 ( -3.845 -1.654 -0.983) 4.299 10.164 ( -0.936 2.210 0.225) 2.410 10.179 ( -1.820 2.951 -0.430) 3.494 10.231 ( -1.352 0.777 0.825) 1.764 10.268 ( -3.059 0.557 -0.747) 3.197 20.135 ( 1.786 1.603 0.200) 2.408 20.147 ( 1.350 1.698 -0.312) 2.192 20.286 ( 3.070 -2.119 0.694) 3.795 20.363 ( -0.420 -4.133 -2.676) 4.942 ======================= Grid point 58 (25/45) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -2.876 20.862 0.528) 21.066 1.317 ( 2.876 20.862 0.528) 21.066 1.520 ( -9.713 3.871 9.630) 14.215 1.520 ( 9.713 3.871 9.630) 14.215 1.855 ( -4.894 -3.187 3.010) 6.570 1.855 ( 4.894 -3.187 3.010) 6.570 2.014 ( -1.874 2.359 -4.901) 5.753 2.014 ( 1.874 2.359 -4.901) 5.753 2.134 ( -3.767 3.899 -1.163) 5.545 2.134 ( 3.767 3.899 -1.163) 5.545 2.261 ( -0.540 0.279 -5.739) 5.771 2.261 ( 0.540 0.279 -5.739) 5.771 2.399 ( -2.966 -0.786 -1.586) 3.454 2.399 ( 2.966 -0.786 -1.586) 3.454 2.491 ( -2.018 -2.334 3.245) 4.478 2.491 ( 2.018 -2.334 3.245) 4.478 2.545 ( -2.770 0.225 -1.735) 3.276 2.545 ( 2.770 0.225 -1.735) 3.276 2.609 ( -0.891 2.770 2.011) 3.537 2.609 ( 0.891 2.770 2.011) 3.537 2.724 ( -2.340 -3.710 -2.013) 4.827 2.724 ( 2.340 -3.710 -2.013) 4.827 2.876 ( -6.665 2.325 1.313) 7.180 2.876 ( 6.665 2.325 1.313) 7.180 2.929 ( -5.488 0.606 -1.593) 5.746 2.929 ( 5.488 0.606 -1.593) 5.746 2.978 ( -6.470 -0.019 -1.803) 6.717 2.978 ( 6.470 -0.019 -1.803) 6.717 3.028 ( -2.913 1.901 -1.299) 3.713 3.028 ( 2.913 1.901 -1.299) 3.713 3.073 ( -7.719 2.391 -3.982) 9.009 3.073 ( 7.719 2.391 -3.982) 9.009 3.161 ( -2.210 -6.124 -1.579) 6.699 3.161 ( 2.210 -6.124 -1.579) 6.699 3.253 ( -0.994 -3.891 2.935) 4.975 3.253 ( 0.994 -3.891 2.935) 4.975 3.345 ( -3.988 -2.177 2.207) 5.051 3.345 ( 3.988 -2.177 2.207) 5.051 3.406 ( -1.190 -2.217 -1.819) 3.105 3.406 ( 1.190 -2.217 -1.819) 3.105 3.522 ( -4.269 -1.574 5.960) 7.498 3.522 ( 4.269 -1.574 5.960) 7.498 3.575 ( -2.597 -0.759 0.568) 2.765 3.575 ( 2.597 -0.759 0.568) 2.765 3.611 ( -1.856 0.031 -0.404) 1.900 3.611 ( 1.856 0.031 -0.404) 1.900 3.722 ( -1.252 1.695 0.783) 2.248 3.722 ( 1.252 1.695 0.783) 2.248 3.763 ( -0.437 1.504 -0.183) 1.577 3.763 ( 0.437 1.504 -0.183) 1.577 3.849 ( -3.049 3.846 -1.550) 5.147 3.849 ( 3.049 3.846 -1.550) 5.147 3.904 ( -6.752 -2.837 2.518) 7.745 3.904 ( 6.752 -2.837 2.518) 7.745 4.068 ( -4.099 -4.242 -2.804) 6.532 4.068 ( 4.099 -4.242 -2.804) 6.532 4.229 ( -1.891 4.112 1.315) 4.714 4.229 ( 1.891 4.112 1.315) 4.714 4.286 ( -0.252 3.243 0.067) 3.253 4.286 ( 0.252 3.243 0.067) 3.253 4.392 ( -1.674 0.814 0.684) 1.983 4.392 ( 1.674 0.814 0.684) 1.983 4.482 ( -3.914 -1.442 -2.429) 4.826 4.482 ( 3.914 -1.442 -2.429) 4.826 4.644 ( -0.406 -3.904 0.661) 3.980 4.644 ( 0.406 -3.904 0.661) 3.980 4.740 ( -0.541 -6.103 -0.804) 6.179 4.740 ( 0.541 -6.103 -0.804) 6.179 5.089 ( -1.790 4.314 1.456) 4.892 5.089 ( 1.790 4.314 1.456) 4.892 5.184 ( -1.681 1.128 -1.273) 2.391 5.184 ( 1.681 1.128 -1.273) 2.391 7.659 ( -1.033 0.440 0.481) 1.221 7.659 ( 1.033 0.440 0.481) 1.221 7.686 ( -0.904 -0.265 -0.645) 1.142 7.686 ( 0.904 -0.265 -0.645) 1.142 7.907 ( -1.100 -0.025 -0.137) 1.109 7.907 ( 1.100 -0.025 -0.137) 1.109 7.977 ( -0.926 -1.730 0.296) 1.985 7.977 ( 0.926 -1.730 0.296) 1.985 8.082 ( -0.710 3.663 0.149) 3.734 8.082 ( 0.710 3.663 0.149) 3.734 8.197 ( -0.141 0.095 0.716) 0.736 8.197 ( 0.141 0.095 0.716) 0.736 9.390 ( -0.616 0.523 0.296) 0.860 9.390 ( 0.616 0.523 0.296) 0.860 9.455 ( -1.898 -1.062 -0.157) 2.180 9.455 ( 1.898 -1.062 -0.157) 2.180 10.157 ( -0.333 2.229 0.067) 2.255 10.157 ( 0.333 2.229 0.067) 2.255 10.227 ( -1.003 0.429 -0.097) 1.095 10.227 ( 1.003 0.429 -0.097) 1.095 20.157 ( -0.383 1.787 -0.063) 1.829 20.157 ( 0.383 1.787 -0.063) 1.829 20.336 ( -2.065 -2.699 -0.610) 3.453 20.336 ( 2.065 -2.699 -0.610) 3.453 ======================= Grid point 63 (26/45) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 0.000 16.956 6.988) 18.339 0.903 ( 0.000 13.280 18.978) 23.163 1.089 ( 0.000 -8.305 3.462) 8.998 1.148 ( 0.000 4.408 -6.200) 7.608 1.178 ( 0.000 -14.805 12.371) 19.293 1.353 ( 0.000 -10.452 -6.856) 12.500 1.512 ( 0.000 8.334 11.584) 14.270 1.590 ( 0.000 21.448 -5.590) 22.165 1.660 ( 0.000 31.319 4.736) 31.675 1.691 ( 0.000 -9.054 7.988) 12.074 1.860 ( 0.000 -4.807 -6.443) 8.039 1.893 ( 0.000 3.187 2.251) 3.902 1.956 ( 0.000 6.544 -4.130) 7.739 1.985 ( 0.000 3.800 -3.762) 5.347 2.012 ( 0.000 7.170 1.856) 7.406 2.058 ( 0.000 3.697 -8.581) 9.344 2.180 ( 0.000 -5.420 -7.499) 9.253 2.203 ( 0.000 0.593 -5.055) 5.090 2.261 ( 0.000 -0.657 -7.479) 7.508 2.269 ( 0.000 2.768 -5.781) 6.409 2.382 ( 0.000 -0.737 2.356) 2.469 2.453 ( 0.000 -0.844 -0.476) 0.969 2.572 ( 0.000 -5.183 0.998) 5.278 2.574 ( 0.000 -11.452 -1.355) 11.532 2.591 ( 0.000 6.965 0.655) 6.996 2.597 ( 0.000 5.819 -2.889) 6.496 2.689 ( 0.000 -3.059 3.602) 4.726 2.796 ( 0.000 -10.447 -1.416) 10.543 2.937 ( 0.000 -1.815 4.294) 4.662 2.949 ( 0.000 -5.279 2.436) 5.813 2.995 ( 0.000 -0.083 1.754) 1.756 3.116 ( 0.000 -10.162 -5.348) 11.483 3.206 ( 0.000 2.385 -3.015) 3.844 3.255 ( 0.000 -1.114 -2.985) 3.186 3.304 ( 0.000 -0.351 -0.812) 0.884 3.337 ( 0.000 -3.211 -0.445) 3.242 3.375 ( 0.000 0.247 1.784) 1.801 3.415 ( 0.000 -4.092 1.143) 4.249 3.526 ( 0.000 -1.104 1.966) 2.255 3.544 ( 0.000 -0.366 5.474) 5.486 3.571 ( 0.000 -3.276 -0.026) 3.276 3.573 ( 0.000 -1.569 4.743) 4.996 3.682 ( 0.000 0.280 1.968) 1.988 3.685 ( 0.000 0.082 0.695) 0.700 3.793 ( 0.000 3.626 -3.252) 4.871 3.836 ( 0.000 -0.389 -4.608) 4.624 3.964 ( 0.000 4.509 1.728) 4.828 4.009 ( 0.000 -1.080 -0.421) 1.159 4.010 ( 0.000 4.469 0.873) 4.553 4.047 ( 0.000 3.016 -0.395) 3.041 4.065 ( 0.000 2.835 1.071) 3.031 4.085 ( 0.000 0.666 0.110) 0.675 4.171 ( 0.000 -0.817 1.804) 1.980 4.174 ( 0.000 -0.136 0.144) 0.198 4.181 ( 0.000 -0.808 1.151) 1.406 4.214 ( 0.000 -4.258 3.634) 5.598 4.287 ( 0.000 0.947 -0.155) 0.960 4.294 ( 0.000 -0.054 -1.016) 1.017 4.312 ( 0.000 0.546 -0.331) 0.639 4.320 ( 0.000 0.309 0.041) 0.312 4.357 ( 0.000 0.877 -0.045) 0.878 4.375 ( 0.000 1.530 -0.097) 1.533 4.393 ( 0.000 -1.339 -0.388) 1.394 4.430 ( 0.000 -3.909 0.917) 4.015 4.454 ( 0.000 -0.823 -1.720) 1.907 4.537 ( 0.000 -6.787 -6.051) 9.093 4.622 ( 0.000 -0.810 0.350) 0.883 4.625 ( 0.000 -1.334 -0.589) 1.458 5.044 ( 0.000 3.023 0.954) 3.170 5.057 ( 0.000 1.609 0.780) 1.788 5.107 ( 0.000 4.057 0.031) 4.057 5.137 ( 0.000 0.987 -1.378) 1.695 7.595 ( 0.000 1.250 -0.184) 1.264 7.607 ( 0.000 0.301 -0.851) 0.903 7.644 ( 0.000 -1.298 0.403) 1.360 7.644 ( 0.000 -1.132 0.232) 1.156 7.838 ( 0.000 0.377 -0.009) 0.377 7.843 ( 0.000 -0.104 -0.252) 0.273 8.020 ( 0.000 1.437 -0.345) 1.477 8.031 ( 0.000 0.490 -1.277) 1.368 8.121 ( 0.000 0.982 2.291) 2.493 8.141 ( 0.000 -0.697 1.380) 1.547 8.168 ( 0.000 2.682 0.513) 2.730 8.213 ( 0.000 -1.651 -1.101) 1.985 9.434 ( 0.000 1.096 1.789) 2.098 9.467 ( 0.000 -2.476 2.991) 3.883 9.543 ( 0.000 2.461 -0.582) 2.529 9.613 ( 0.000 -4.603 -1.410) 4.814 10.290 ( 0.000 2.511 1.268) 2.813 10.312 ( 0.000 0.177 0.752) 0.773 10.483 ( 0.000 2.509 -1.943) 3.173 10.512 ( 0.000 -0.081 -4.154) 4.154 20.049 ( 0.000 0.343 -0.026) 0.344 20.051 ( 0.000 0.484 -0.212) 0.528 20.068 ( 0.000 0.118 0.581) 0.593 20.088 ( 0.000 -1.551 -0.305) 1.581 ======================= Grid point 64 (27/45) ======================= q-point: ( 0.12 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 9.429 12.738 13.928) 21.099 1.070 ( 18.622 13.537 7.959) 24.359 1.214 ( 7.331 -13.870 8.709) 17.944 1.285 ( 15.206 6.748 -3.302) 16.960 1.331 ( 14.937 -9.405 2.810) 17.873 1.474 ( 10.961 -6.180 -6.254) 14.052 1.586 ( 6.793 10.733 6.074) 14.080 1.677 ( 8.124 13.792 -2.024) 16.134 1.728 ( 7.687 17.696 3.630) 19.632 1.793 ( 8.737 1.347 7.157) 11.374 1.893 ( 3.313 -3.520 -6.592) 8.175 1.969 ( 6.442 2.744 1.030) 7.077 2.022 ( 6.341 5.472 -2.742) 8.813 2.029 ( 4.248 5.493 -1.099) 7.030 2.086 ( 7.821 3.998 -0.528) 8.800 2.152 ( 8.513 3.279 -6.775) 11.363 2.227 ( 5.251 -0.164 -5.895) 7.896 2.239 ( 2.677 1.624 -5.254) 6.116 2.297 ( 5.316 -3.575 -6.524) 9.144 2.318 ( 3.061 -1.939 -3.654) 5.146 2.442 ( 5.859 4.226 0.631) 7.251 2.468 ( 1.817 2.417 -0.357) 3.045 2.568 ( 0.632 -8.122 1.372) 8.262 2.595 ( 1.520 -6.368 0.036) 6.547 2.611 ( 1.781 5.336 -1.598) 5.848 2.623 ( 3.001 2.527 -1.103) 4.075 2.709 ( 2.133 -4.292 3.638) 6.017 2.800 ( 0.621 -9.359 -0.918) 9.425 2.920 ( -1.680 -0.812 1.391) 2.327 2.931 ( -0.660 -3.062 3.227) 4.497 3.019 ( 1.381 -2.822 2.522) 4.029 3.124 ( 0.442 -8.819 -3.614) 9.541 3.187 ( -1.970 0.793 -1.217) 2.448 3.242 ( -0.958 -1.501 -3.632) 4.045 3.275 ( -3.097 -0.725 -0.823) 3.285 3.320 ( -1.260 -4.126 -1.913) 4.719 3.351 ( -2.466 0.581 0.674) 2.622 3.385 ( -2.097 -2.904 0.395) 3.604 3.492 ( -1.561 -0.661 2.498) 3.019 3.510 ( -1.555 -2.658 1.258) 3.327 3.579 ( 0.886 1.351 3.468) 3.826 3.621 ( -0.092 -2.588 2.065) 3.312 3.655 ( -0.941 1.019 1.499) 2.042 3.678 ( -1.202 -1.126 0.990) 1.921 3.814 ( 1.765 3.103 -1.440) 3.849 3.836 ( 0.588 1.117 -2.002) 2.367 3.903 ( -5.589 2.922 1.121) 6.406 3.936 ( -6.495 -0.699 -0.410) 6.546 3.976 ( -3.342 4.240 0.413) 5.415 4.005 ( -4.407 2.856 -0.246) 5.257 4.030 ( -3.486 2.336 0.322) 4.209 4.049 ( -3.966 -0.944 -0.115) 4.079 4.128 ( -3.573 0.570 2.679) 4.502 4.168 ( -1.438 -0.223 0.003) 1.455 4.172 ( -1.283 -0.971 0.383) 1.654 4.183 ( -2.583 -2.494 1.708) 3.976 4.270 ( -1.305 1.561 -0.181) 2.043 4.276 ( -1.704 0.677 0.366) 1.870 4.311 ( 0.494 -1.703 -0.886) 1.982 4.322 ( 0.857 -2.619 0.952) 2.916 4.344 ( -0.020 2.177 1.340) 2.556 4.382 ( 0.887 2.238 -0.631) 2.488 4.411 ( 1.230 -2.737 0.509) 3.043 4.440 ( 0.725 -3.324 1.366) 3.666 4.489 ( 2.268 1.402 -3.171) 4.143 4.580 ( 2.328 -6.202 -5.005) 8.303 4.636 ( 1.196 -0.324 0.533) 1.349 4.657 ( 2.367 -2.635 -1.574) 3.876 5.061 ( 1.611 3.023 1.300) 3.664 5.077 ( 1.849 1.416 0.964) 2.521 5.133 ( 2.229 2.078 -0.728) 3.133 5.147 ( 0.978 1.127 -1.574) 2.169 7.603 ( 0.782 1.246 -0.101) 1.474 7.616 ( 0.867 0.251 -0.828) 1.225 7.649 ( 0.553 -0.996 0.340) 1.189 7.652 ( 0.682 -1.229 0.245) 1.427 7.844 ( 0.572 0.437 0.065) 0.723 7.851 ( 0.765 -0.298 -0.270) 0.864 8.014 ( -0.612 1.117 -0.419) 1.341 8.022 ( -0.907 0.394 -1.182) 1.541 8.119 ( -0.126 1.598 2.094) 2.637 8.143 ( 0.092 -0.791 1.158) 1.406 8.172 ( 0.406 2.151 0.446) 2.234 8.205 ( -0.670 -0.860 -0.494) 1.197 9.426 ( -0.697 0.995 1.613) 2.019 9.455 ( -1.097 -2.034 2.611) 3.487 9.528 ( -1.538 2.351 -0.564) 2.865 9.592 ( -2.061 -4.193 -1.402) 4.878 10.275 ( -1.441 2.425 1.069) 3.016 10.297 ( -1.511 0.182 0.568) 1.624 10.444 ( -3.693 1.695 -1.651) 4.386 10.451 ( -5.336 1.414 -2.636) 6.117 20.078 ( 2.016 1.501 -0.001) 2.514 20.081 ( 3.035 1.414 -0.196) 3.354 20.113 ( 2.437 -1.888 -0.032) 3.083 20.124 ( 5.179 -3.138 -0.711) 6.097 ======================= Grid point 65 (28/45) ======================= q-point: ( 0.25 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 11.381 10.518 13.051) 20.260 1.379 ( 9.389 -12.046 8.449) 17.454 1.440 ( 15.462 16.430 2.953) 22.754 1.589 ( 12.020 11.840 -3.677) 17.268 1.655 ( 14.253 3.280 -1.374) 14.690 1.728 ( 14.060 -2.480 -3.715) 14.752 1.758 ( 9.450 -1.599 3.666) 10.261 1.868 ( 10.995 -0.986 -5.842) 12.490 1.915 ( 8.579 1.047 4.284) 9.646 1.966 ( 7.458 9.253 0.076) 11.885 1.987 ( 6.836 -0.296 -2.376) 7.243 2.125 ( 7.976 0.602 -1.522) 8.142 2.138 ( 9.078 7.259 -0.471) 11.633 2.203 ( 10.842 2.935 1.462) 11.327 2.254 ( 5.773 1.628 -3.472) 6.931 2.316 ( 7.194 1.025 0.527) 7.286 2.334 ( 7.347 -1.122 -2.256) 7.767 2.361 ( 2.858 2.346 -1.549) 4.009 2.412 ( 11.388 3.052 -5.446) 12.987 2.457 ( 10.828 -0.189 -2.962) 11.228 2.524 ( 4.990 0.471 -1.045) 5.119 2.579 ( 5.626 2.240 -1.722) 6.296 2.616 ( 3.706 0.967 1.836) 4.248 2.642 ( 4.072 -1.981 -0.149) 4.531 2.662 ( 4.043 -1.438 0.335) 4.304 2.723 ( 6.516 -3.068 -0.615) 7.228 2.777 ( 5.510 -1.072 2.423) 6.114 2.844 ( 4.147 -7.434 0.305) 8.518 2.901 ( 0.381 1.043 -0.292) 1.148 2.922 ( 0.079 -1.505 -0.175) 1.517 3.044 ( 1.563 -4.971 3.873) 6.492 3.115 ( -1.333 -4.991 1.610) 5.411 3.137 ( -2.735 -2.270 0.978) 3.686 3.180 ( -4.071 -3.450 -0.628) 5.373 3.258 ( 1.384 1.584 -2.830) 3.526 3.283 ( -2.753 1.547 -4.014) 5.107 3.329 ( 1.776 -3.008 -2.973) 4.587 3.356 ( -1.211 -3.934 -1.355) 4.333 3.475 ( -0.529 -0.904 2.413) 2.631 3.499 ( 0.028 -2.975 -0.141) 2.979 3.552 ( -4.563 1.442 2.141) 5.243 3.578 ( -3.022 -0.956 2.659) 4.138 3.634 ( -1.728 0.538 0.129) 1.814 3.662 ( -0.535 -1.634 0.895) 1.938 3.758 ( -7.542 1.007 0.369) 7.618 3.778 ( -8.264 -1.006 -0.545) 8.343 3.828 ( -2.314 3.402 0.141) 4.117 3.859 ( -0.744 0.552 1.162) 1.486 3.885 ( -6.553 2.764 -0.461) 7.128 3.902 ( -4.068 1.478 0.179) 4.332 3.930 ( -5.257 -0.848 -0.715) 5.373 3.941 ( -6.216 -1.254 -0.222) 6.345 4.053 ( -3.940 3.728 2.232) 5.865 4.111 ( -4.206 -1.854 0.196) 4.600 4.121 ( -3.282 1.238 -0.136) 3.510 4.139 ( -2.681 -0.531 -0.402) 2.763 4.243 ( -0.670 1.651 0.746) 1.931 4.254 ( -0.206 0.627 1.364) 1.515 4.321 ( 0.278 -0.461 0.160) 0.562 4.342 ( 1.034 -2.304 1.403) 2.889 4.366 ( 1.612 2.295 1.171) 3.039 4.408 ( 1.431 1.732 -1.600) 2.758 4.439 ( 1.471 -2.917 0.791) 3.361 4.451 ( 0.307 -2.261 1.006) 2.494 4.521 ( 1.131 0.703 -3.092) 3.366 4.604 ( 0.192 -5.591 -4.347) 7.085 4.652 ( 0.065 -0.381 0.696) 0.796 4.682 ( -0.076 -2.727 -1.289) 3.018 5.098 ( 1.983 3.289 1.750) 4.221 5.122 ( 2.542 0.737 0.978) 2.822 5.163 ( 0.930 1.961 -0.734) 2.291 5.181 ( 1.733 -0.780 -1.729) 2.569 7.624 ( 1.272 1.180 0.059) 1.736 7.638 ( 1.326 0.073 -0.734) 1.517 7.663 ( 0.798 -0.595 0.249) 1.026 7.667 ( 0.772 -0.979 0.195) 1.262 7.860 ( 1.103 0.505 0.191) 1.228 7.872 ( 1.328 -0.680 -0.316) 1.525 7.996 ( -1.375 0.465 -0.630) 1.583 7.998 ( -1.320 0.095 -0.694) 1.494 8.120 ( 0.324 2.375 1.631) 2.899 8.145 ( 0.275 0.009 0.392) 0.479 8.182 ( 0.398 0.824 0.488) 1.037 8.194 ( -0.322 -0.066 0.436) 0.546 9.410 ( -0.842 0.796 1.182) 1.655 9.431 ( -1.202 -1.284 1.694) 2.442 9.487 ( -2.408 1.974 -0.435) 3.144 9.538 ( -3.211 -3.195 -1.252) 4.700 10.240 ( -1.930 2.197 0.667) 2.999 10.259 ( -2.058 0.250 0.163) 2.079 10.337 ( -5.535 2.471 -0.650) 6.096 10.356 ( -4.785 0.293 -1.076) 4.913 20.127 ( 2.719 2.213 0.294) 3.518 20.147 ( 3.202 2.930 -0.565) 4.377 20.173 ( 3.378 -2.571 0.493) 4.274 20.224 ( 4.101 -5.237 -1.736) 6.875 ======================= Grid point 66 (29/45) ======================= q-point: ( 0.38 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 11.285 8.732 9.600) 17.197 1.565 ( 9.007 -9.282 6.064) 14.285 1.648 ( 5.254 14.963 3.490) 16.238 1.737 ( 3.431 12.162 -2.930) 12.972 1.761 ( -0.289 13.033 1.489) 13.121 1.874 ( 0.791 1.484 0.292) 1.707 1.959 ( 6.855 0.991 -2.733) 7.446 2.022 ( 6.686 -3.116 -2.524) 7.796 2.077 ( 7.437 -2.859 -0.940) 8.023 2.129 ( 9.055 -6.745 -2.617) 11.591 2.195 ( 9.888 1.802 -3.381) 10.604 2.238 ( 3.474 -0.545 -4.471) 5.688 2.293 ( 1.659 3.244 -1.053) 3.793 2.321 ( 2.083 3.635 -1.577) 4.477 2.348 ( 3.871 0.175 0.474) 3.904 2.405 ( 6.455 1.801 2.387) 7.114 2.464 ( 2.384 -5.157 -1.838) 5.972 2.489 ( 8.944 -2.717 1.174) 9.421 2.597 ( 4.193 -0.125 -2.027) 4.659 2.622 ( 4.185 -1.408 -0.786) 4.485 2.666 ( 6.439 3.883 1.765) 7.723 2.699 ( 5.359 2.316 1.684) 6.076 2.710 ( 4.661 0.800 0.073) 4.729 2.742 ( 11.203 6.035 -0.344) 12.730 2.786 ( 8.243 -4.852 -1.942) 9.760 2.882 ( 8.778 2.612 -1.452) 9.273 2.900 ( 5.600 -5.653 0.013) 7.957 2.920 ( 5.322 2.928 -0.960) 6.149 2.968 ( 4.617 -2.352 -0.507) 5.207 2.980 ( 5.908 -1.383 -0.414) 6.082 3.055 ( -1.628 -5.535 1.846) 6.058 3.080 ( -0.828 -0.990 2.627) 2.927 3.120 ( 0.749 0.758 1.082) 1.518 3.149 ( 0.620 -3.750 0.213) 3.807 3.230 ( -1.922 3.413 -0.522) 3.951 3.301 ( -0.744 -0.445 -4.649) 4.729 3.337 ( -0.350 -1.691 -0.924) 1.958 3.366 ( 0.534 -1.261 -2.406) 2.768 3.417 ( -5.735 2.516 2.312) 6.676 3.444 ( -4.278 -0.737 -0.005) 4.340 3.468 ( -4.747 -2.305 5.772) 7.821 3.512 ( -0.359 -5.674 -0.206) 5.689 3.592 ( -3.979 0.799 0.879) 4.152 3.617 ( -6.102 -0.635 2.110) 6.487 3.635 ( -2.592 -0.852 0.874) 2.865 3.665 ( -1.430 -2.193 -0.184) 2.624 3.738 ( -5.915 1.297 -0.793) 6.107 3.767 ( -4.503 0.233 -1.316) 4.697 3.782 ( -4.372 -0.920 0.433) 4.489 3.812 ( -2.556 -2.278 -1.862) 3.898 3.866 ( -2.307 1.756 0.617) 2.964 3.878 ( -2.490 -0.172 0.189) 2.503 3.975 ( -3.196 4.413 0.761) 5.501 4.018 ( -4.299 1.402 -1.292) 4.703 4.045 ( -3.938 0.857 0.255) 4.038 4.082 ( -3.202 -1.690 -0.804) 3.709 4.250 ( 1.558 1.885 1.881) 3.085 4.276 ( 2.052 -0.269 0.526) 2.136 4.330 ( 0.512 1.357 0.814) 1.663 4.346 ( -1.191 2.465 0.361) 2.761 4.394 ( 1.380 0.574 -0.843) 1.716 4.427 ( 0.283 1.558 -0.580) 1.686 4.446 ( -0.242 0.420 -1.326) 1.412 4.460 ( -0.069 -4.548 0.073) 4.549 4.548 ( 1.842 -1.503 -0.832) 2.518 4.600 ( 0.017 -4.352 -2.692) 5.117 4.636 ( -1.492 -1.570 0.730) 2.286 4.663 ( -1.602 -3.058 -0.373) 3.472 5.135 ( 1.699 3.387 1.602) 4.114 5.167 ( 1.840 0.027 0.748) 1.987 5.173 ( 0.055 2.310 -0.005) 2.310 5.200 ( 0.213 -0.781 -0.689) 1.063 7.650 ( 1.245 0.990 0.177) 1.600 7.663 ( 1.102 -0.157 -0.495) 1.218 7.675 ( 0.269 -0.011 0.075) 0.280 7.679 ( 0.375 -0.689 0.126) 0.795 7.886 ( 1.506 0.646 0.187) 1.649 7.902 ( 1.595 -0.823 -0.488) 1.860 7.962 ( -1.824 0.159 -0.178) 1.840 7.972 ( -1.456 -0.838 -0.515) 1.757 8.132 ( 0.836 2.857 1.007) 3.143 8.152 ( 0.262 1.671 -0.171) 1.700 8.184 ( 0.015 -0.454 1.002) 1.100 8.193 ( -0.013 -0.531 0.450) 0.696 9.398 ( -0.208 0.763 0.684) 1.046 9.415 ( -0.202 -0.818 0.565) 1.015 9.440 ( -2.146 1.299 -0.070) 2.510 9.475 ( -2.945 -2.139 -0.825) 3.732 10.208 ( -1.124 2.001 0.326) 2.318 10.225 ( -1.335 0.747 -0.306) 1.560 10.249 ( -3.143 1.538 0.310) 3.513 10.272 ( -3.442 -0.435 -0.564) 3.515 20.177 ( 2.176 2.792 0.238) 3.548 20.196 ( 1.558 3.397 -0.536) 3.776 20.235 ( 2.645 -3.065 0.433) 4.072 20.275 ( 1.118 -4.756 -1.255) 5.045 ======================= Grid point 67 (30/45) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -8.299 7.432 6.256) 12.777 1.583 ( 8.299 7.432 6.256) 12.777 1.717 ( -4.602 -3.142 2.206) 5.993 1.717 ( 4.602 -3.142 2.206) 5.993 1.819 ( -3.484 17.486 1.582) 17.900 1.819 ( 3.484 17.486 1.582) 17.900 2.066 ( -2.384 -1.674 -3.544) 4.587 2.066 ( 2.384 -1.674 -3.544) 4.587 2.198 ( -5.501 2.647 -3.457) 7.016 2.198 ( 5.501 2.647 -3.457) 7.016 2.242 ( -2.027 -1.955 -4.699) 5.478 2.242 ( 2.027 -1.955 -4.699) 5.478 2.355 ( -1.826 -2.096 0.559) 2.835 2.355 ( 1.826 -2.096 0.559) 2.835 2.408 ( -4.304 -6.966 1.265) 8.286 2.408 ( 4.304 -6.966 1.265) 8.286 2.554 ( -4.886 2.533 -0.472) 5.524 2.554 ( 4.886 2.533 -0.472) 5.524 2.631 ( -3.046 -4.714 -1.861) 5.913 2.631 ( 3.046 -4.714 -1.861) 5.913 2.734 ( -0.573 8.092 1.404) 8.233 2.734 ( 0.573 8.092 1.404) 8.233 2.850 ( -3.905 -3.553 0.164) 5.282 2.850 ( 3.905 -3.553 0.164) 5.282 2.942 ( -6.868 0.813 0.549) 6.938 2.942 ( 6.868 0.813 0.549) 6.938 2.996 ( -3.303 -2.383 -0.564) 4.111 2.996 ( 3.303 -2.383 -0.564) 4.111 3.033 ( -1.243 1.086 -1.169) 2.022 3.033 ( 1.243 1.086 -1.169) 2.022 3.073 ( -3.041 -3.019 -0.091) 4.286 3.073 ( 3.041 -3.019 -0.091) 4.286 3.148 ( -5.853 4.523 -0.533) 7.417 3.148 ( 5.853 4.523 -0.533) 7.417 3.207 ( -6.036 -0.671 -1.018) 6.158 3.207 ( 6.036 -0.671 -1.018) 6.158 3.315 ( -2.886 1.019 0.645) 3.128 3.315 ( 2.886 1.019 0.645) 3.128 3.380 ( -0.518 -2.664 -0.482) 2.757 3.380 ( 0.518 -2.664 -0.482) 2.757 3.493 ( -5.059 0.284 5.359) 7.375 3.493 ( 5.059 0.284 5.359) 7.375 3.539 ( -3.440 -3.081 1.391) 4.823 3.539 ( 3.440 -3.081 1.391) 4.823 3.628 ( -3.125 1.607 0.256) 3.523 3.628 ( 3.125 1.607 0.256) 3.523 3.683 ( -2.435 -4.252 0.965) 4.994 3.683 ( 2.435 -4.252 0.965) 4.994 3.789 ( -3.095 1.653 -1.824) 3.955 3.789 ( 3.095 1.653 -1.824) 3.955 3.829 ( -1.537 -2.671 -1.807) 3.573 3.829 ( 1.537 -2.671 -1.807) 3.573 3.961 ( -1.841 4.822 -0.210) 5.166 3.961 ( 1.841 4.822 -0.210) 5.166 4.020 ( -2.166 -1.827 -0.670) 2.912 4.020 ( 2.166 -1.827 -0.670) 2.912 4.297 ( -2.845 2.824 0.441) 4.033 4.297 ( 2.845 2.824 0.441) 4.033 4.321 ( -1.989 0.468 0.048) 2.043 4.321 ( 1.989 0.468 0.048) 2.043 4.417 ( -0.936 1.444 -0.587) 1.818 4.417 ( 0.936 1.444 -0.587) 1.818 4.449 ( -0.482 -1.993 -1.401) 2.483 4.449 ( 0.482 -1.993 -1.401) 2.483 4.590 ( -2.068 -0.860 0.658) 2.334 4.590 ( 2.068 -0.860 0.658) 2.334 4.628 ( -1.569 -4.695 -0.609) 4.988 4.628 ( 1.569 -4.695 -0.609) 4.988 5.162 ( -1.046 2.955 0.985) 3.286 5.162 ( 1.046 2.955 0.985) 3.286 5.193 ( -0.812 -0.386 0.203) 0.922 5.193 ( 0.812 -0.386 0.203) 0.922 7.669 ( -0.641 0.622 0.191) 0.913 7.669 ( 0.641 0.622 0.191) 0.913 7.680 ( -0.339 -0.462 -0.223) 0.615 7.680 ( 0.339 -0.462 -0.223) 0.615 7.917 ( -1.184 1.038 -0.344) 1.612 7.917 ( 1.184 1.038 -0.344) 1.612 7.944 ( -1.056 -1.725 -0.061) 2.024 7.944 ( 1.056 -1.725 -0.061) 2.024 8.148 ( -0.659 3.009 0.324) 3.097 8.148 ( 0.659 3.009 0.324) 3.097 8.188 ( -0.370 -1.197 0.658) 1.415 8.188 ( 0.370 -1.197 0.658) 1.415 9.406 ( -0.986 1.108 0.103) 1.487 9.406 ( 0.986 1.108 0.103) 1.487 9.430 ( -1.473 -1.423 -0.071) 2.049 9.430 ( 1.473 -1.423 -0.071) 2.049 10.203 ( -0.672 2.155 0.001) 2.258 10.203 ( 0.672 2.155 0.001) 2.258 10.228 ( -0.885 -0.528 -0.055) 1.032 10.228 ( 0.885 -0.528 -0.055) 1.032 20.205 ( -0.564 3.224 -0.123) 3.276 20.205 ( 0.564 3.224 -0.123) 3.276 20.273 ( -1.142 -3.758 -0.312) 3.940 20.273 ( 1.142 -3.758 -0.312) 3.940 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 0.000 0.000 -9.925) 9.925 0.546 ( 0.000 0.000 9.925) 9.925 0.685 ( 0.000 0.000 -14.809) 14.809 0.685 ( 0.000 0.000 14.809) 14.809 1.416 ( 0.000 0.000 -24.674) 24.674 1.416 ( 0.000 0.000 24.674) 24.674 1.578 ( 0.000 0.000 -0.095) 0.095 1.578 ( 0.000 0.000 0.095) 0.095 1.602 ( 0.000 0.000 -21.812) 21.812 1.602 ( 0.000 0.000 21.812) 21.812 1.723 ( 0.000 0.000 -0.619) 0.619 1.723 ( 0.000 0.000 0.619) 0.619 1.754 ( 0.000 0.000 -9.047) 9.047 1.754 ( 0.000 0.000 9.047) 9.047 1.932 ( 0.000 0.000 -5.849) 5.849 1.932 ( 0.000 0.000 5.849) 5.849 1.984 ( 0.000 0.000 -12.151) 12.151 1.984 ( 0.000 0.000 12.151) 12.151 2.215 ( 0.000 0.000 -5.721) 5.721 2.215 ( 0.000 0.000 5.721) 5.721 2.226 ( 0.000 0.000 -9.485) 9.485 2.226 ( 0.000 0.000 9.485) 9.485 2.421 ( 0.000 0.000 -0.073) 0.073 2.421 ( 0.000 0.000 0.073) 0.073 2.814 ( 0.000 0.000 -6.411) 6.411 2.814 ( 0.000 0.000 6.411) 6.411 3.043 ( 0.000 0.000 -5.289) 5.289 3.043 ( 0.000 0.000 5.289) 5.289 3.086 ( 0.000 0.000 -3.570) 3.570 3.086 ( 0.000 0.000 3.570) 3.570 3.278 ( 0.000 0.000 -0.540) 0.540 3.278 ( 0.000 0.000 0.540) 0.540 3.302 ( 0.000 0.000 -0.483) 0.483 3.302 ( 0.000 0.000 0.483) 0.483 3.411 ( 0.000 0.000 -1.784) 1.784 3.411 ( 0.000 0.000 1.784) 1.784 3.487 ( 0.000 0.000 -3.162) 3.162 3.487 ( 0.000 0.000 3.162) 3.162 3.557 ( 0.000 0.000 -1.052) 1.052 3.557 ( 0.000 0.000 1.052) 1.052 3.589 ( 0.000 0.000 -4.258) 4.258 3.589 ( 0.000 0.000 4.258) 4.258 3.710 ( 0.000 0.000 -1.116) 1.116 3.710 ( 0.000 0.000 1.116) 1.116 3.812 ( 0.000 0.000 -0.055) 0.055 3.812 ( 0.000 0.000 0.055) 0.055 3.822 ( 0.000 0.000 -1.028) 1.028 3.822 ( 0.000 0.000 1.028) 1.028 3.872 ( 0.000 0.000 -4.136) 4.136 3.872 ( 0.000 0.000 4.136) 4.136 4.112 ( 0.000 0.000 -0.878) 0.878 4.112 ( 0.000 0.000 0.878) 0.878 4.180 ( 0.000 0.000 -0.748) 0.748 4.180 ( 0.000 0.000 0.748) 0.748 4.236 ( 0.000 0.000 -0.495) 0.495 4.236 ( 0.000 0.000 0.495) 0.495 4.244 ( 0.000 0.000 -2.577) 2.577 4.244 ( 0.000 0.000 2.577) 2.577 4.311 ( 0.000 0.000 -1.902) 1.902 4.311 ( 0.000 0.000 1.902) 1.902 4.327 ( 0.000 0.000 -1.274) 1.274 4.327 ( 0.000 0.000 1.274) 1.274 4.595 ( 0.000 0.000 -0.880) 0.880 4.595 ( 0.000 0.000 0.880) 0.880 4.608 ( 0.000 0.000 -0.985) 0.985 4.608 ( 0.000 0.000 0.985) 0.985 4.703 ( 0.000 0.000 -1.845) 1.845 4.703 ( 0.000 0.000 1.845) 1.845 4.880 ( 0.000 0.000 -1.304) 1.304 4.880 ( 0.000 0.000 1.304) 1.304 4.970 ( 0.000 0.000 -3.180) 3.180 4.970 ( 0.000 0.000 3.180) 3.180 7.578 ( 0.000 0.000 -0.746) 0.746 7.578 ( 0.000 0.000 0.746) 0.746 7.716 ( 0.000 0.000 -0.911) 0.911 7.716 ( 0.000 0.000 0.911) 0.911 7.831 ( 0.000 0.000 -0.302) 0.302 7.831 ( 0.000 0.000 0.302) 0.302 7.981 ( 0.000 0.000 -0.563) 0.563 7.981 ( 0.000 0.000 0.563) 0.563 8.095 ( 0.000 0.000 -0.620) 0.620 8.095 ( 0.000 0.000 0.620) 0.620 8.155 ( 0.000 0.000 -0.460) 0.460 8.155 ( 0.000 0.000 0.460) 0.460 9.442 ( 0.000 0.000 -1.605) 1.605 9.442 ( 0.000 0.000 1.605) 1.605 9.779 ( 0.000 0.000 -1.397) 1.397 9.779 ( 0.000 0.000 1.397) 1.397 10.199 ( 0.000 0.000 -0.468) 0.468 10.199 ( 0.000 0.000 0.468) 0.468 10.356 ( 0.000 0.000 -2.826) 2.826 10.356 ( 0.000 0.000 2.826) 2.826 20.036 ( 0.000 0.000 -0.288) 0.288 20.036 ( 0.000 0.000 0.288) 0.288 20.107 ( 0.000 0.000 -1.397) 1.397 20.107 ( 0.000 0.000 1.397) 1.397 ======================= Grid point 92 (32/45) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 9.120 0.000 -8.153) 12.233 0.647 ( 9.120 0.000 8.153) 12.233 0.983 ( 23.276 0.000 -11.552) 25.985 0.983 ( 23.276 0.000 11.552) 25.985 1.531 ( 11.273 0.000 -24.423) 26.899 1.531 ( 11.273 0.000 24.423) 26.899 1.639 ( 4.967 0.000 -1.365) 5.151 1.639 ( 4.967 0.000 1.365) 5.151 1.681 ( 8.393 0.000 -13.519) 15.913 1.681 ( 8.393 0.000 13.519) 15.913 1.778 ( 6.038 0.000 -1.043) 6.128 1.778 ( 6.038 0.000 1.043) 6.128 1.872 ( 10.522 0.000 -5.987) 12.106 1.872 ( 10.522 0.000 5.987) 12.106 2.023 ( 8.584 0.000 -5.772) 10.344 2.023 ( 8.584 0.000 5.772) 10.344 2.034 ( 5.034 0.000 -10.076) 11.263 2.034 ( 5.034 0.000 10.076) 11.263 2.235 ( 1.825 0.000 -4.611) 4.959 2.235 ( 1.825 0.000 4.611) 4.959 2.284 ( 5.881 0.000 -7.883) 9.835 2.284 ( 5.881 0.000 7.883) 9.835 2.421 ( 0.380 0.000 -0.810) 0.895 2.421 ( 0.380 0.000 0.810) 0.895 2.817 ( 0.420 0.000 -5.542) 5.558 2.817 ( 0.420 0.000 5.542) 5.558 3.042 ( -3.722 0.000 -3.772) 5.300 3.042 ( -3.722 0.000 3.772) 5.300 3.042 ( -0.179 0.000 -4.714) 4.717 3.042 ( -0.179 0.000 4.714) 4.717 3.246 ( -3.574 0.000 -2.107) 4.148 3.246 ( -3.574 0.000 2.107) 4.148 3.291 ( -0.357 0.000 -1.856) 1.890 3.291 ( -0.357 0.000 1.856) 1.890 3.389 ( -2.578 0.000 -0.668) 2.663 3.389 ( -2.578 0.000 0.668) 2.663 3.480 ( 0.108 0.000 -3.734) 3.736 3.480 ( 0.108 0.000 3.734) 3.736 3.554 ( -0.485 0.000 -0.398) 0.627 3.554 ( -0.485 0.000 0.398) 0.627 3.597 ( 0.533 0.000 -4.241) 4.275 3.597 ( 0.533 0.000 4.241) 4.275 3.718 ( 0.133 0.000 -1.587) 1.593 3.718 ( 0.133 0.000 1.587) 1.593 3.769 ( -3.064 0.000 -0.943) 3.206 3.769 ( -3.064 0.000 0.943) 3.206 3.813 ( -0.661 0.000 -0.961) 1.166 3.813 ( -0.661 0.000 0.961) 1.166 3.861 ( -1.524 0.000 -4.381) 4.639 3.861 ( -1.524 0.000 4.381) 4.639 4.022 ( -5.963 0.000 -1.649) 6.187 4.022 ( -5.963 0.000 1.649) 6.187 4.193 ( -2.062 0.000 -1.278) 2.426 4.193 ( -2.062 0.000 1.278) 2.426 4.211 ( -2.413 0.000 -0.282) 2.429 4.211 ( -2.413 0.000 0.282) 2.429 4.243 ( -0.020 0.000 -1.204) 1.204 4.243 ( -0.020 0.000 1.204) 1.204 4.304 ( -0.604 0.000 -2.068) 2.155 4.304 ( -0.604 0.000 2.068) 2.155 4.315 ( -1.005 0.000 -1.280) 1.627 4.315 ( -1.005 0.000 1.280) 1.627 4.611 ( 1.468 0.000 -0.719) 1.635 4.611 ( 1.468 0.000 0.719) 1.635 4.623 ( 0.589 0.000 -4.307) 4.347 4.623 ( 0.589 0.000 4.307) 4.347 4.723 ( 1.771 0.000 -1.837) 2.552 4.723 ( 1.771 0.000 1.837) 2.552 4.940 ( 4.140 0.000 -2.313) 4.742 4.940 ( 4.140 0.000 2.313) 4.742 4.998 ( 3.565 0.000 -3.807) 5.216 4.998 ( 3.565 0.000 3.807) 5.216 7.586 ( 0.860 0.000 -0.743) 1.137 7.586 ( 0.860 0.000 0.743) 1.137 7.713 ( -0.314 0.000 -1.036) 1.082 7.713 ( -0.314 0.000 1.036) 1.082 7.841 ( 1.010 0.000 -0.613) 1.181 7.841 ( 1.010 0.000 0.613) 1.181 7.985 ( 0.339 0.000 -0.905) 0.967 7.985 ( 0.339 0.000 0.905) 0.967 8.081 ( -1.178 0.000 -0.588) 1.317 8.081 ( -1.178 0.000 0.588) 1.317 8.164 ( 0.726 0.000 -0.957) 1.201 8.164 ( 0.726 0.000 0.957) 1.201 9.434 ( -0.838 0.000 -1.427) 1.655 9.434 ( -0.838 0.000 1.427) 1.655 9.712 ( -5.827 0.000 -1.382) 5.989 9.712 ( -5.827 0.000 1.382) 5.989 10.189 ( -0.964 0.000 -0.420) 1.052 10.189 ( -0.964 0.000 0.420) 1.052 10.337 ( -1.822 0.000 -2.604) 3.178 10.337 ( -1.822 0.000 2.604) 3.178 20.055 ( 1.529 0.000 -0.203) 1.543 20.055 ( 1.529 0.000 0.203) 1.543 20.176 ( 5.897 0.000 -2.155) 6.278 20.176 ( 5.897 0.000 2.155) 6.278 ======================= Grid point 94 (33/45) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 10.519 0.000 -5.489) 11.865 0.851 ( 10.519 0.000 5.489) 11.865 1.380 ( 14.918 0.000 -17.775) 23.205 1.380 ( 14.918 0.000 17.775) 23.205 1.738 ( 5.048 0.000 -3.138) 5.944 1.738 ( 5.048 0.000 3.138) 5.944 1.820 ( 11.972 0.000 -5.285) 13.087 1.820 ( 11.972 0.000 5.285) 13.087 1.917 ( 17.967 0.000 -9.377) 20.267 1.917 ( 17.967 0.000 9.377) 20.267 1.935 ( 8.141 0.000 -3.423) 8.831 1.935 ( 8.141 0.000 3.423) 8.831 2.114 ( 13.491 0.000 -3.734) 13.999 2.114 ( 13.491 0.000 3.734) 13.999 2.190 ( 10.909 0.000 -1.426) 11.001 2.190 ( 10.909 0.000 1.426) 11.001 2.217 ( 6.218 0.000 -2.201) 6.596 2.217 ( 6.218 0.000 2.201) 6.596 2.281 ( 6.170 0.000 -1.643) 6.385 2.281 ( 6.170 0.000 1.643) 6.385 2.443 ( 9.426 0.000 -5.308) 10.818 2.443 ( 9.426 0.000 5.308) 10.818 2.470 ( 5.606 0.000 -3.612) 6.669 2.470 ( 5.606 0.000 3.612) 6.669 2.828 ( 0.255 0.000 -4.396) 4.403 2.828 ( 0.255 0.000 4.396) 4.403 2.993 ( 0.289 0.000 -2.501) 2.518 2.993 ( 0.289 0.000 2.501) 2.518 3.033 ( -0.858 0.000 -2.811) 2.939 3.033 ( -0.858 0.000 2.811) 2.939 3.157 ( -5.082 0.000 -1.619) 5.334 3.157 ( -5.082 0.000 1.619) 5.334 3.291 ( 0.493 0.000 -0.471) 0.682 3.291 ( 0.493 0.000 0.471) 0.682 3.324 ( -3.557 0.000 -0.402) 3.580 3.324 ( -3.557 0.000 0.402) 3.580 3.482 ( -0.932 0.000 -2.958) 3.101 3.482 ( -0.932 0.000 2.958) 3.101 3.536 ( -1.321 0.000 -1.842) 2.266 3.536 ( -1.321 0.000 1.842) 2.266 3.601 ( -0.321 0.000 -2.466) 2.487 3.601 ( -0.321 0.000 2.466) 2.487 3.688 ( -3.087 0.000 -0.982) 3.239 3.688 ( -3.087 0.000 0.982) 3.239 3.719 ( -1.802 0.000 -1.704) 2.480 3.719 ( -1.802 0.000 1.704) 2.480 3.784 ( -5.715 0.000 -2.691) 6.316 3.784 ( -5.715 0.000 2.691) 6.316 3.802 ( -1.054 0.000 -0.702) 1.267 3.802 ( -1.054 0.000 0.702) 1.267 3.932 ( -3.139 0.000 -2.379) 3.939 3.932 ( -3.139 0.000 2.379) 3.939 4.100 ( -6.869 0.000 -0.956) 6.935 4.100 ( -6.869 0.000 0.956) 6.935 4.163 ( -1.712 0.000 -0.517) 1.788 4.163 ( -1.712 0.000 0.517) 1.788 4.219 ( -2.146 0.000 -3.163) 3.822 4.219 ( -2.146 0.000 3.163) 3.822 4.292 ( -1.439 0.000 -0.971) 1.736 4.292 ( -1.439 0.000 0.971) 1.736 4.305 ( 0.796 0.000 -3.401) 3.493 4.305 ( 0.796 0.000 3.401) 3.493 4.608 ( -2.153 0.000 -4.875) 5.329 4.608 ( -2.153 0.000 4.875) 5.329 4.646 ( 1.961 0.000 -0.437) 2.009 4.646 ( 1.961 0.000 0.437) 2.009 4.762 ( 1.964 0.000 -1.610) 2.540 4.762 ( 1.964 0.000 1.610) 2.540 4.998 ( 2.427 0.000 -2.937) 3.810 4.998 ( 2.427 0.000 2.937) 3.810 5.088 ( 3.805 0.000 -5.983) 7.090 5.088 ( 3.805 0.000 5.983) 7.090 7.610 ( 1.456 0.000 -0.767) 1.646 7.610 ( 1.456 0.000 0.767) 1.646 7.705 ( -0.514 0.000 -1.080) 1.196 7.705 ( -0.514 0.000 1.080) 1.196 7.868 ( 1.600 0.000 -1.006) 1.890 7.868 ( 1.600 0.000 1.006) 1.890 7.993 ( 0.385 0.000 -1.342) 1.396 7.993 ( 0.385 0.000 1.342) 1.396 8.059 ( -0.897 0.000 -0.114) 0.905 8.059 ( -0.897 0.000 0.114) 0.905 8.180 ( 0.860 0.000 -0.442) 0.967 8.180 ( 0.860 0.000 0.442) 0.967 9.413 ( -1.102 0.000 -0.969) 1.467 9.413 ( -1.102 0.000 0.969) 1.467 9.592 ( -5.771 0.000 -3.043) 6.524 9.592 ( -5.771 0.000 3.043) 6.524 10.165 ( -1.303 0.000 -0.300) 1.337 10.165 ( -1.303 0.000 0.300) 1.337 10.291 ( -2.688 0.000 -2.002) 3.352 10.291 ( -2.688 0.000 2.002) 3.352 20.090 ( 1.948 0.000 -0.437) 1.996 20.090 ( 1.948 0.000 0.437) 1.996 20.284 ( 4.315 0.000 -4.309) 6.098 20.284 ( 4.315 0.000 4.309) 6.098 ======================= Grid point 96 (34/45) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 6.693 0.000 -2.938) 7.309 1.027 ( 6.693 0.000 2.938) 7.309 1.593 ( 7.524 0.000 -16.527) 18.159 1.593 ( 7.524 0.000 16.527) 18.159 1.834 ( 4.365 0.000 -2.955) 5.271 1.834 ( 4.365 0.000 2.955) 5.271 1.921 ( 1.401 0.000 -6.548) 6.696 1.921 ( 1.401 0.000 6.548) 6.696 2.052 ( 3.493 0.000 -4.981) 6.084 2.052 ( 3.493 0.000 4.981) 6.084 2.209 ( -2.368 0.000 -2.396) 3.369 2.209 ( -2.368 0.000 2.396) 3.369 2.287 ( 10.380 0.000 -6.916) 12.473 2.287 ( 10.380 0.000 6.916) 12.473 2.359 ( 13.944 0.000 -3.536) 14.385 2.359 ( 13.944 0.000 3.536) 14.385 2.454 ( 13.563 0.000 -3.707) 14.060 2.454 ( 13.563 0.000 3.707) 14.060 2.491 ( 9.670 0.000 -1.483) 9.783 2.491 ( 9.670 0.000 1.483) 9.783 2.608 ( 6.671 0.000 -5.045) 8.364 2.608 ( 6.671 0.000 5.045) 8.364 2.644 ( 11.200 0.000 -2.955) 11.583 2.644 ( 11.200 0.000 2.955) 11.583 2.852 ( 3.834 0.000 -3.429) 5.144 2.852 ( 3.834 0.000 3.429) 5.144 3.000 ( -2.724 0.000 -0.794) 2.838 3.000 ( -2.724 0.000 0.794) 2.838 3.047 ( 2.926 0.000 -2.438) 3.808 3.047 ( 2.926 0.000 2.438) 3.808 3.053 ( -5.328 0.000 -0.896) 5.403 3.053 ( -5.328 0.000 0.896) 5.403 3.257 ( -3.206 0.000 -0.459) 3.239 3.257 ( -3.206 0.000 0.459) 3.239 3.316 ( 2.159 0.000 -2.165) 3.057 3.316 ( 2.159 0.000 2.165) 3.057 3.425 ( -4.052 0.000 -4.365) 5.956 3.425 ( -4.052 0.000 4.365) 5.956 3.492 ( -3.522 0.000 -3.927) 5.275 3.492 ( -3.522 0.000 3.927) 5.275 3.542 ( -5.285 0.000 -0.990) 5.377 3.542 ( -5.285 0.000 0.990) 5.377 3.627 ( -2.077 0.000 -0.769) 2.214 3.627 ( -2.077 0.000 0.769) 2.214 3.673 ( -1.608 0.000 -0.432) 1.665 3.673 ( -1.608 0.000 0.432) 1.665 3.752 ( 0.447 0.000 -2.287) 2.330 3.752 ( 0.447 0.000 2.287) 2.330 3.756 ( -3.143 0.000 -1.448) 3.460 3.756 ( -3.143 0.000 1.448) 3.460 3.859 ( -4.547 0.000 -2.981) 5.438 3.859 ( -4.547 0.000 2.981) 5.438 3.974 ( -3.069 0.000 -2.911) 4.230 3.974 ( -3.069 0.000 2.911) 4.230 4.158 ( -4.421 0.000 -4.283) 6.156 4.158 ( -4.421 0.000 4.283) 6.156 4.161 ( 1.386 0.000 -1.150) 1.801 4.161 ( 1.386 0.000 1.150) 1.801 4.257 ( -2.036 0.000 -0.925) 2.236 4.257 ( -2.036 0.000 0.925) 2.236 4.345 ( 3.486 0.000 -1.203) 3.688 4.345 ( 3.486 0.000 1.203) 3.688 4.542 ( -4.404 0.000 -4.164) 6.061 4.542 ( -4.404 0.000 4.164) 6.061 4.681 ( 1.346 0.000 -0.225) 1.364 4.681 ( 1.346 0.000 0.225) 1.364 4.793 ( 1.143 0.000 -0.974) 1.502 4.793 ( 1.143 0.000 0.974) 1.502 5.042 ( 1.857 0.000 -2.200) 2.879 5.042 ( 1.857 0.000 2.200) 2.879 5.130 ( 0.779 0.000 -3.081) 3.178 5.130 ( 0.779 0.000 3.081) 3.178 7.641 ( 1.589 0.000 -0.831) 1.793 7.641 ( 1.589 0.000 0.831) 1.793 7.692 ( -0.838 0.000 -0.975) 1.286 7.692 ( -0.838 0.000 0.975) 1.286 7.899 ( 1.329 0.000 -0.973) 1.647 7.899 ( 1.329 0.000 0.973) 1.647 7.998 ( 0.134 0.000 -1.212) 1.219 7.998 ( 0.134 0.000 1.212) 1.219 8.047 ( -0.363 0.000 -0.153) 0.394 8.047 ( -0.363 0.000 0.153) 0.394 8.195 ( 0.627 0.000 -0.051) 0.629 8.195 ( 0.627 0.000 0.051) 0.629 9.396 ( -0.589 0.000 -0.479) 0.759 9.396 ( -0.589 0.000 0.479) 0.759 9.499 ( -3.446 0.000 -2.170) 4.072 9.499 ( -3.446 0.000 2.170) 4.072 10.143 ( -0.827 0.000 -0.168) 0.844 10.143 ( -0.827 0.000 0.168) 0.844 10.242 ( -2.035 0.000 -1.125) 2.325 10.242 ( -2.035 0.000 1.125) 2.325 20.125 ( 1.404 0.000 -0.357) 1.449 20.125 ( 1.404 0.000 0.357) 1.449 20.340 ( 1.557 0.000 -2.710) 3.125 20.340 ( 1.557 0.000 2.710) 3.125 ======================= Grid point 98 (35/45) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 0.000 0.000 -0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 -0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 -0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.361 ( 0.000 0.000 -0.000) 0.000 2.361 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 -0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 -0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 -0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 -0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.820 ( -0.000 0.000 0.000) 0.000 2.820 ( -0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 -0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 -0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 3.014 ( -0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.222 ( 0.000 0.000 -0.000) 0.000 3.222 ( 0.000 0.000 0.000) 0.000 3.360 ( -0.000 0.000 -0.000) 0.000 3.360 ( -0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 -0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 -0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 -0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 -0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 -0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.809 ( 0.000 0.000 0.000) 0.000 3.809 ( 0.000 0.000 0.000) 0.000 4.006 ( -0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 -0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.191 ( 0.000 0.000 -0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.224 ( 0.000 0.000 0.000) 0.000 4.224 ( 0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 -0.000) 0.000 4.414 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 -0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 4.805 ( 0.000 0.000 -0.000) 0.000 4.805 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 -0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 5.134 ( 0.000 0.000 0.000) 0.000 5.134 ( 0.000 0.000 0.000) 0.000 7.667 ( -0.000 0.000 -0.000) 0.000 7.667 ( -0.000 0.000 0.000) 0.000 7.674 ( 0.000 0.000 -0.000) 0.000 7.674 ( 0.000 0.000 0.000) 0.000 7.913 ( 0.000 0.000 -0.000) 0.000 7.913 ( 0.000 0.000 0.000) 0.000 7.999 ( 0.000 0.000 0.000) 0.000 7.999 ( 0.000 0.000 0.000) 0.000 8.044 ( 0.000 0.000 0.000) 0.000 8.044 ( 0.000 0.000 0.000) 0.000 8.202 ( 0.000 0.000 0.000) 0.000 8.202 ( 0.000 0.000 0.000) 0.000 9.391 ( 0.000 0.000 0.000) 0.000 9.391 ( 0.000 0.000 0.000) 0.000 9.463 ( 0.000 0.000 0.000) 0.000 9.463 ( 0.000 0.000 0.000) 0.000 10.135 ( 0.000 0.000 0.000) 0.000 10.135 ( 0.000 0.000 0.000) 0.000 10.220 ( 0.000 0.000 0.000) 0.000 10.220 ( 0.000 0.000 0.000) 0.000 20.140 ( 0.000 0.000 0.000) 0.000 20.140 ( 0.000 0.000 0.000) 0.000 20.354 ( 0.000 0.000 0.000) 0.000 20.354 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 108 (36/45) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 0.000 7.733 -12.084) 14.347 0.750 ( 0.000 7.733 12.084) 14.347 0.935 ( 0.000 28.501 -7.191) 29.395 0.935 ( 0.000 28.501 7.191) 29.395 1.405 ( 0.000 -1.196 -12.250) 12.308 1.405 ( 0.000 -1.196 12.250) 12.308 1.474 ( 0.000 -6.227 -12.737) 14.178 1.474 ( 0.000 -6.227 12.737) 14.178 1.679 ( 0.000 2.560 -8.566) 8.941 1.679 ( 0.000 2.560 8.566) 8.941 1.745 ( 0.000 6.743 -3.368) 7.537 1.745 ( 0.000 6.743 3.368) 7.537 1.833 ( 0.000 1.499 -5.149) 5.363 1.833 ( 0.000 1.499 5.149) 5.363 1.936 ( 0.000 5.704 -0.413) 5.719 1.936 ( 0.000 5.704 0.413) 5.719 2.058 ( 0.000 3.567 -4.130) 5.458 2.058 ( 0.000 3.567 4.130) 5.458 2.156 ( 0.000 -2.980 -6.634) 7.273 2.156 ( 0.000 -2.980 6.634) 7.273 2.299 ( 0.000 6.459 -3.974) 7.584 2.299 ( 0.000 6.459 3.974) 7.584 2.464 ( 0.000 4.568 -0.412) 4.586 2.464 ( 0.000 4.568 0.412) 4.586 2.788 ( 0.000 -3.869 -5.201) 6.482 2.788 ( 0.000 -3.869 5.201) 6.482 2.927 ( 0.000 -11.028 -2.402) 11.286 2.927 ( 0.000 -11.028 2.402) 11.286 3.058 ( 0.000 -3.248 -2.576) 4.146 3.058 ( 0.000 -3.248 2.576) 4.146 3.194 ( 0.000 -7.421 -0.025) 7.421 3.194 ( 0.000 -7.421 0.025) 7.421 3.243 ( 0.000 -5.896 -5.994) 8.408 3.243 ( 0.000 -5.896 5.994) 8.408 3.343 ( 0.000 -2.433 -2.211) 3.288 3.343 ( 0.000 -2.433 2.211) 3.288 3.469 ( 0.000 -3.203 -2.781) 4.242 3.469 ( 0.000 -3.203 2.781) 4.242 3.592 ( 0.000 1.437 -1.310) 1.944 3.592 ( 0.000 1.437 1.310) 1.944 3.636 ( 0.000 3.373 -1.292) 3.612 3.636 ( 0.000 3.373 1.292) 3.612 3.680 ( 0.000 -2.666 -2.296) 3.519 3.680 ( 0.000 -2.666 2.296) 3.519 3.735 ( 0.000 -0.733 -2.075) 2.201 3.735 ( 0.000 -0.733 2.075) 2.201 3.929 ( 0.000 4.836 -1.790) 5.156 3.929 ( 0.000 4.836 1.790) 5.156 3.950 ( 0.000 5.846 -3.144) 6.638 3.950 ( 0.000 5.846 3.144) 6.638 4.082 ( 0.000 -2.651 -0.569) 2.711 4.082 ( 0.000 -2.651 0.569) 2.711 4.175 ( 0.000 0.155 -0.410) 0.438 4.175 ( 0.000 0.155 0.410) 0.438 4.241 ( 0.000 0.156 -2.102) 2.107 4.241 ( 0.000 0.156 2.102) 2.107 4.251 ( 0.000 1.262 -0.046) 1.263 4.251 ( 0.000 1.262 0.046) 1.263 4.311 ( 0.000 0.018 -1.270) 1.270 4.311 ( 0.000 0.018 1.270) 1.270 4.339 ( 0.000 1.120 -0.789) 1.370 4.339 ( 0.000 1.120 0.789) 1.370 4.533 ( 0.000 -5.256 -4.765) 7.094 4.533 ( 0.000 -5.256 4.765) 7.094 4.557 ( 0.000 -5.827 -1.324) 5.976 4.557 ( 0.000 -5.827 1.324) 5.976 4.647 ( 0.000 -2.852 -0.387) 2.878 4.647 ( 0.000 -2.852 0.387) 2.878 4.968 ( 0.000 6.454 -1.396) 6.603 4.968 ( 0.000 6.454 1.396) 6.603 5.038 ( 0.000 5.245 -2.091) 5.647 5.038 ( 0.000 5.245 2.091) 5.647 7.584 ( 0.000 0.569 -0.630) 0.849 7.584 ( 0.000 0.569 0.630) 0.849 7.683 ( 0.000 -2.489 -0.163) 2.495 7.683 ( 0.000 -2.489 0.163) 2.495 7.836 ( 0.000 0.270 -0.254) 0.371 7.836 ( 0.000 0.270 0.254) 0.371 7.993 ( 0.000 1.330 -0.333) 1.371 7.993 ( 0.000 1.330 0.333) 1.371 8.133 ( 0.000 2.257 -0.367) 2.286 8.133 ( 0.000 2.257 0.367) 2.286 8.162 ( 0.000 0.972 -0.997) 1.393 8.162 ( 0.000 0.972 0.997) 1.393 9.450 ( 0.000 0.840 -1.840) 2.023 9.450 ( 0.000 0.840 1.840) 2.023 9.683 ( 0.000 -7.258 -2.380) 7.638 9.683 ( 0.000 -7.258 2.380) 7.638 10.262 ( 0.000 4.104 -2.229) 4.670 10.262 ( 0.000 4.104 2.229) 4.670 10.400 ( 0.000 3.854 -0.912) 3.960 10.400 ( 0.000 3.854 0.912) 3.960 20.039 ( 0.000 0.346 -0.185) 0.392 20.039 ( 0.000 0.346 0.185) 0.392 20.098 ( 0.000 -0.865 -1.157) 1.444 20.098 ( 0.000 -0.865 1.157) 1.444 ======================= Grid point 110 (37/45) ======================= q-point: ( 0.12 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 10.677 17.945 -7.263) 22.108 0.940 ( 10.677 17.945 7.263) 22.108 1.056 ( 15.318 12.312 -10.402) 22.236 1.056 ( 15.318 12.312 10.402) 22.236 1.504 ( 8.418 -2.488 -7.622) 11.625 1.504 ( 8.418 -2.488 7.622) 11.625 1.595 ( 12.716 -2.831 -3.513) 13.493 1.595 ( 12.716 -2.831 3.513) 13.493 1.733 ( 4.326 2.294 -1.279) 5.061 1.733 ( 4.326 2.294 1.279) 5.061 1.831 ( 8.219 4.181 -8.565) 12.585 1.831 ( 8.219 4.181 8.565) 12.585 1.913 ( 7.920 5.643 -5.876) 11.362 1.913 ( 7.920 5.643 5.876) 11.362 2.001 ( 6.518 2.265 -3.998) 7.975 2.001 ( 6.518 2.265 3.998) 7.975 2.133 ( 7.427 3.844 -3.118) 8.925 2.133 ( 7.427 3.844 3.118) 8.925 2.210 ( 4.867 -1.511 -4.527) 6.816 2.210 ( 4.867 -1.511 4.527) 6.816 2.325 ( 2.805 5.648 -3.096) 7.025 2.325 ( 2.805 5.648 3.096) 7.025 2.469 ( 0.931 5.006 -1.154) 5.221 2.469 ( 0.931 5.006 1.154) 5.221 2.789 ( 0.172 -3.857 -4.887) 6.228 2.789 ( 0.172 -3.857 4.887) 6.228 2.925 ( -0.069 -8.836 -2.771) 9.261 2.925 ( -0.069 -8.836 2.771) 9.261 3.040 ( -1.441 -4.195 -4.554) 6.357 3.040 ( -1.441 -4.195 4.554) 6.357 3.175 ( -1.821 -4.278 -2.401) 5.232 3.175 ( -1.821 -4.278 2.401) 5.232 3.250 ( 0.140 -5.551 -3.779) 6.716 3.250 ( 0.140 -5.551 3.779) 6.716 3.340 ( -0.452 -4.098 -2.763) 4.963 3.340 ( -0.452 -4.098 2.763) 4.963 3.430 ( -3.473 -3.029 -2.574) 5.278 3.430 ( -3.473 -3.029 2.574) 5.278 3.557 ( -1.892 -0.543 -0.631) 2.067 3.557 ( -1.892 -0.543 0.631) 2.067 3.618 ( -0.844 0.616 -0.661) 1.237 3.618 ( -0.844 0.616 0.661) 1.237 3.693 ( -0.693 -1.228 -0.415) 1.470 3.693 ( -0.693 -1.228 0.415) 1.470 3.752 ( 1.873 2.060 -1.392) 3.113 3.752 ( 1.873 2.060 1.392) 3.113 3.890 ( -3.558 3.394 -1.531) 5.150 3.890 ( -3.558 3.394 1.531) 5.150 3.921 ( -3.328 4.436 -2.287) 5.999 3.921 ( -3.328 4.436 2.287) 5.999 4.026 ( -4.033 0.597 -1.362) 4.298 4.026 ( -4.033 0.597 1.362) 4.298 4.165 ( -3.054 -1.385 -1.060) 3.517 4.165 ( -3.054 -1.385 1.060) 3.517 4.203 ( -2.342 -0.718 -0.840) 2.590 4.203 ( -2.342 -0.718 0.840) 2.590 4.258 ( -0.186 1.027 -1.813) 2.092 4.258 ( -0.186 1.027 1.813) 2.092 4.304 ( -0.259 0.089 -2.084) 2.102 4.304 ( -0.259 0.089 2.084) 2.102 4.336 ( -0.081 1.797 -1.269) 2.201 4.336 ( -0.081 1.797 1.269) 2.201 4.542 ( 1.056 -5.310 -2.026) 5.781 4.542 ( 1.056 -5.310 2.026) 5.781 4.588 ( 1.565 -4.697 -5.469) 7.377 4.588 ( 1.565 -4.697 5.469) 7.377 4.670 ( 2.039 -3.254 -0.994) 3.967 4.670 ( 2.039 -3.254 0.994) 3.967 5.008 ( 3.253 5.178 -2.010) 6.437 5.008 ( 3.253 5.178 2.010) 6.437 5.055 ( 1.972 4.595 -1.593) 5.248 5.055 ( 1.972 4.595 1.593) 5.248 7.592 ( 0.868 0.578 -0.642) 1.225 7.592 ( 0.868 0.578 0.642) 1.225 7.685 ( 0.171 -2.138 -0.467) 2.196 7.685 ( 0.171 -2.138 0.467) 2.196 7.844 ( 0.868 0.153 -0.471) 0.999 7.844 ( 0.868 0.153 0.471) 0.999 7.991 ( -0.113 0.948 -0.366) 1.022 7.991 ( -0.113 0.948 0.366) 1.022 8.117 ( -1.184 2.466 -1.352) 3.051 8.117 ( -1.184 2.466 1.352) 3.051 8.172 ( 0.756 0.884 -1.266) 1.720 8.172 ( 0.756 0.884 1.266) 1.720 9.441 ( -0.889 0.778 -1.643) 2.024 9.441 ( -0.889 0.778 1.643) 2.024 9.643 ( -3.714 -5.594 -2.954) 7.335 9.643 ( -3.714 -5.594 2.954) 7.335 10.243 ( -1.741 3.932 -1.763) 4.648 10.243 ( -1.741 3.932 1.763) 4.648 10.371 ( -2.680 3.028 -1.518) 4.319 10.371 ( -2.680 3.028 1.518) 4.319 20.060 ( 1.774 0.613 -0.144) 1.883 20.060 ( 1.774 0.613 0.144) 1.883 20.155 ( 5.028 -1.980 -1.212) 5.538 20.155 ( 5.028 -1.980 1.212) 5.538 ======================= Grid point 112 (38/45) ======================= q-point: ( 0.25 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 8.453 22.567 -5.253) 24.663 1.114 ( 8.453 22.567 5.253) 24.663 1.388 ( 14.149 1.612 -16.027) 21.440 1.388 ( 14.149 1.612 16.027) 21.440 1.712 ( 10.887 -5.405 -3.748) 12.719 1.712 ( 10.887 -5.405 3.748) 12.719 1.796 ( 5.020 3.654 -2.299) 6.621 1.796 ( 5.020 3.654 2.299) 6.621 1.939 ( 16.374 0.905 -3.869) 16.849 1.939 ( 16.374 0.905 3.869) 16.849 2.019 ( 10.441 -0.902 -2.982) 10.896 2.019 ( 10.441 -0.902 2.982) 10.896 2.103 ( 9.711 5.924 -3.107) 11.792 2.103 ( 9.711 5.924 3.107) 11.792 2.191 ( 12.026 2.569 -2.198) 12.492 2.191 ( 12.026 2.569 2.198) 12.492 2.282 ( 4.018 1.426 -1.810) 4.632 2.282 ( 4.018 1.426 1.810) 4.632 2.340 ( 11.064 4.815 -1.972) 12.227 2.340 ( 11.064 4.815 1.972) 12.227 2.427 ( 7.707 2.663 -3.136) 8.736 2.427 ( 7.707 2.663 3.136) 8.736 2.530 ( 5.818 5.074 -2.971) 8.272 2.530 ( 5.818 5.074 2.971) 8.272 2.796 ( 0.588 -3.200 -4.373) 5.451 2.796 ( 0.588 -3.200 4.373) 5.451 2.935 ( 1.425 -5.425 -2.558) 6.165 2.935 ( 1.425 -5.425 2.558) 6.165 3.022 ( 0.067 -5.386 -2.977) 6.154 3.022 ( 0.067 -5.386 2.977) 6.154 3.124 ( -3.239 -0.060 -2.468) 4.072 3.124 ( -3.239 -0.060 2.468) 4.072 3.225 ( -2.913 -4.716 -1.227) 5.677 3.225 ( -2.913 -4.716 1.227) 5.677 3.318 ( -0.897 -2.548 -2.693) 3.814 3.318 ( -0.897 -2.548 2.693) 3.814 3.395 ( -0.172 -6.551 -4.193) 7.780 3.395 ( -0.172 -6.551 4.193) 7.780 3.526 ( -1.989 -0.611 -0.902) 2.268 3.526 ( -1.989 -0.611 0.902) 2.268 3.608 ( -0.578 -1.005 -0.198) 1.176 3.608 ( -0.578 -1.005 0.198) 1.176 3.668 ( -1.229 -1.093 -1.876) 2.495 3.668 ( -1.229 -1.093 1.876) 2.495 3.750 ( -3.059 2.791 -0.583) 4.181 3.750 ( -3.059 2.791 0.583) 4.181 3.785 ( -6.261 1.246 -0.732) 6.426 3.785 ( -6.261 1.246 0.732) 6.426 3.860 ( -1.793 2.995 -0.631) 3.547 3.860 ( -1.793 2.995 0.631) 3.547 3.943 ( -4.633 0.671 -0.941) 4.775 3.943 ( -4.633 0.671 0.941) 4.775 4.073 ( -6.024 -1.082 -1.800) 6.379 4.073 ( -6.024 -1.082 1.800) 6.379 4.136 ( -3.833 -1.109 -0.522) 4.024 4.136 ( -3.833 -1.109 0.522) 4.024 4.252 ( 0.011 1.888 -3.158) 3.679 4.252 ( 0.011 1.888 3.158) 3.679 4.298 ( -0.269 0.979 -2.942) 3.112 4.298 ( -0.269 0.979 2.942) 3.112 4.342 ( 0.346 2.684 -1.718) 3.205 4.342 ( 0.346 2.684 1.718) 3.205 4.557 ( -0.575 -4.790 -1.332) 5.005 4.557 ( -0.575 -4.790 1.332) 5.005 4.605 ( 1.031 -3.889 -3.547) 5.364 4.605 ( 1.031 -3.889 3.547) 5.364 4.708 ( 1.486 -4.127 -0.870) 4.472 4.708 ( 1.486 -4.127 0.870) 4.472 5.060 ( 2.026 4.815 -2.392) 5.745 5.060 ( 2.026 4.815 2.392) 5.745 5.114 ( 3.143 2.334 -3.330) 5.139 5.114 ( 3.143 2.334 3.330) 5.139 7.616 ( 1.438 0.571 -0.688) 1.693 7.616 ( 1.438 0.571 0.688) 1.693 7.688 ( 0.082 -1.325 -0.639) 1.474 7.688 ( 0.082 -1.325 0.639) 1.474 7.867 ( 1.370 -0.113 -0.786) 1.584 7.867 ( 1.370 -0.113 0.786) 1.584 7.988 ( -0.215 -0.033 -0.597) 0.635 7.988 ( -0.215 -0.033 0.597) 0.635 8.096 ( -0.809 2.903 -0.947) 3.159 8.096 ( -0.809 2.903 0.947) 3.159 8.187 ( 0.754 0.616 -0.530) 1.109 8.187 ( 0.754 0.616 0.530) 1.109 9.419 ( -1.177 0.628 -1.146) 1.759 9.419 ( -1.177 0.628 1.146) 1.759 9.558 ( -4.397 -2.966 -3.068) 6.128 9.558 ( -4.397 -2.966 3.068) 6.128 10.203 ( -2.035 3.240 -0.953) 3.943 10.203 ( -2.035 3.240 0.953) 3.943 10.308 ( -3.344 1.601 -1.704) 4.080 10.308 ( -3.344 1.601 1.704) 4.080 20.101 ( 2.227 1.192 -0.422) 2.561 20.101 ( 2.227 1.192 0.422) 2.561 20.253 ( 4.264 -2.919 -3.102) 6.027 20.253 ( 4.264 -2.919 3.102) 6.027 ======================= Grid point 114 (39/45) ======================= q-point: ( 0.38 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 5.938 21.192 -3.142) 22.231 1.262 ( 5.938 21.192 3.142) 22.231 1.594 ( 7.133 1.055 -14.110) 15.845 1.594 ( 7.133 1.055 14.110) 15.845 1.846 ( 3.840 -4.062 -2.648) 6.185 1.846 ( 3.840 -4.062 2.648) 6.185 1.899 ( 4.324 4.037 -1.001) 5.999 1.899 ( 4.324 4.037 1.001) 5.999 2.117 ( 1.602 3.999 -4.640) 6.332 2.117 ( 1.602 3.999 4.640) 6.332 2.172 ( 2.475 -1.320 -0.847) 2.930 2.172 ( 2.475 -1.320 0.847) 2.930 2.303 ( 9.743 -2.946 -1.721) 10.323 2.303 ( 9.743 -2.946 1.721) 10.323 2.370 ( 9.342 1.528 -5.054) 10.731 2.370 ( 9.342 1.528 5.054) 10.731 2.464 ( 8.861 3.124 -4.211) 10.296 2.464 ( 8.861 3.124 4.211) 10.296 2.551 ( 10.563 3.396 -1.016) 11.141 2.551 ( 10.563 3.396 1.016) 11.141 2.590 ( 6.290 1.434 -3.683) 7.429 2.590 ( 6.290 1.434 3.683) 7.429 2.700 ( 11.524 4.206 -3.445) 12.742 2.700 ( 11.524 4.206 3.445) 12.742 2.833 ( 4.265 -0.878 -1.655) 4.658 2.833 ( 4.265 -0.878 1.655) 4.658 2.978 ( 1.759 -4.960 -1.943) 5.610 2.978 ( 1.759 -4.960 1.943) 5.610 3.036 ( 0.068 -1.692 -0.895) 1.916 3.036 ( 0.068 -1.692 0.895) 1.916 3.057 ( -2.496 1.600 -0.518) 3.010 3.057 ( -2.496 1.600 0.518) 3.010 3.166 ( -2.629 -5.081 -0.618) 5.754 3.166 ( -2.629 -5.081 0.618) 5.754 3.319 ( 0.471 -1.641 -3.487) 3.882 3.319 ( 0.471 -1.641 3.487) 3.882 3.376 ( -1.798 -5.231 -4.119) 6.897 3.376 ( -1.798 -5.231 4.119) 6.897 3.451 ( -5.659 -0.407 -1.929) 5.993 3.451 ( -5.659 -0.407 1.929) 5.993 3.563 ( -3.299 -0.054 -0.922) 3.425 3.563 ( -3.299 -0.054 0.922) 3.425 3.635 ( -2.452 -0.193 -2.007) 3.174 3.635 ( -2.452 -0.193 2.007) 3.174 3.686 ( -2.054 0.432 -3.420) 4.012 3.686 ( -2.054 0.432 3.420) 4.012 3.725 ( -0.555 -1.177 -1.828) 2.244 3.725 ( -0.555 -1.177 1.828) 2.244 3.812 ( -3.281 2.498 -1.029) 4.250 3.812 ( -3.281 2.498 1.029) 4.250 3.860 ( -3.269 -0.498 -2.104) 3.919 3.860 ( -3.269 -0.498 2.104) 3.919 3.949 ( -4.237 -0.262 -1.988) 4.688 3.949 ( -4.237 -0.262 1.988) 4.688 4.072 ( -3.139 -2.676 -2.301) 4.723 4.072 ( -3.139 -2.676 2.301) 4.723 4.251 ( -0.186 3.778 -2.690) 4.642 4.251 ( -0.186 3.778 2.690) 4.642 4.294 ( -0.672 2.601 -0.748) 2.789 4.294 ( -0.672 2.601 0.748) 2.789 4.359 ( 2.185 1.585 -0.609) 2.767 4.359 ( 2.185 1.585 0.609) 2.767 4.510 ( -3.619 -3.012 -3.416) 5.817 4.510 ( -3.619 -3.012 3.416) 5.817 4.635 ( 1.523 -3.929 -0.771) 4.284 4.635 ( 1.523 -3.929 0.771) 4.284 4.726 ( 0.448 -5.569 -0.703) 5.631 4.726 ( 0.448 -5.569 0.703) 5.631 5.094 ( 1.402 4.271 -1.672) 4.796 5.094 ( 1.402 4.271 1.672) 4.796 5.157 ( 1.136 2.081 -1.859) 3.013 5.157 ( 1.136 2.081 1.859) 3.013 7.645 ( 1.492 0.465 -0.739) 1.728 7.645 ( 1.492 0.465 0.739) 1.728 7.686 ( -0.390 -0.479 -0.672) 0.913 7.686 ( -0.390 -0.479 0.672) 0.913 7.893 ( 1.135 -0.301 -0.800) 1.421 7.893 ( 1.135 -0.301 0.800) 1.421 7.983 ( -0.259 -1.175 -0.688) 1.386 7.983 ( -0.259 -1.175 0.688) 1.386 8.086 ( -0.247 3.352 -0.586) 3.412 8.086 ( -0.247 3.352 0.586) 3.412 8.200 ( 0.506 0.301 -0.095) 0.596 8.200 ( 0.506 0.301 0.095) 0.596 9.400 ( -0.649 0.476 -0.592) 0.999 9.400 ( -0.649 0.476 0.592) 0.999 9.484 ( -2.919 -1.462 -1.984) 3.820 9.484 ( -2.919 -1.462 1.984) 3.820 10.170 ( -1.211 2.487 -0.395) 2.794 10.170 ( -1.211 2.487 0.395) 2.794 10.250 ( -2.318 0.716 -1.053) 2.645 10.250 ( -2.318 0.716 1.053) 2.645 20.140 ( 1.556 1.628 -0.368) 2.282 20.140 ( 1.556 1.628 0.368) 2.282 20.312 ( 1.786 -2.731 -2.124) 3.894 20.312 ( 1.786 -2.731 2.124) 3.894 ======================= Grid point 116 (40/45) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 0.000 21.074 -0.000) 21.074 1.324 ( 0.000 21.074 0.000) 21.074 1.665 ( 0.000 0.129 0.000) 0.129 1.665 ( 0.000 0.129 0.000) 0.129 1.893 ( 0.000 -3.229 -0.000) 3.229 1.893 ( 0.000 -3.229 0.000) 3.229 1.939 ( 0.000 4.787 0.000) 4.787 1.939 ( 0.000 4.787 0.000) 4.787 2.103 ( 0.000 1.961 -0.000) 1.961 2.103 ( 0.000 1.961 0.000) 1.961 2.203 ( 0.000 1.345 0.000) 1.345 2.203 ( 0.000 1.345 0.000) 1.345 2.376 ( 0.000 0.926 -0.000) 0.926 2.376 ( 0.000 0.926 0.000) 0.926 2.518 ( 0.000 -1.849 -0.000) 1.849 2.518 ( 0.000 -1.849 0.000) 1.849 2.532 ( 0.000 -2.367 -0.000) 2.367 2.532 ( -0.000 -2.367 0.000) 2.367 2.630 ( 0.000 1.983 -0.000) 1.983 2.630 ( 0.000 1.983 0.000) 1.983 2.692 ( 0.000 -1.286 -0.000) 1.286 2.692 ( 0.000 -1.286 0.000) 1.286 2.890 ( -0.000 5.929 -0.000) 5.929 2.890 ( 0.000 5.929 0.000) 5.929 2.905 ( -0.000 -2.186 0.000) 2.186 2.905 ( 0.000 -2.186 0.000) 2.186 2.980 ( 0.000 1.848 -0.000) 1.848 2.980 ( 0.000 1.848 0.000) 1.848 3.008 ( -0.000 1.055 -0.000) 1.055 3.008 ( 0.000 1.055 0.000) 1.055 3.029 ( 0.000 1.912 -0.000) 1.912 3.029 ( 0.000 1.912 0.000) 1.912 3.138 ( 0.000 -6.046 -0.000) 6.046 3.138 ( 0.000 -6.046 0.000) 6.046 3.312 ( 0.000 -7.519 -0.000) 7.519 3.312 ( -0.000 -7.519 0.000) 7.519 3.353 ( 0.000 -1.112 -0.000) 1.112 3.353 ( 0.000 -1.112 0.000) 1.112 3.381 ( 0.000 0.019 0.000) 0.019 3.381 ( 0.000 0.019 0.000) 0.019 3.545 ( 0.000 2.676 0.000) 2.676 3.545 ( 0.000 2.676 0.000) 2.676 3.587 ( 0.000 -2.158 0.000) 2.158 3.587 ( 0.000 -2.158 0.000) 2.158 3.680 ( -0.000 -0.446 -0.000) 0.446 3.680 ( -0.000 -0.446 0.000) 0.446 3.685 ( 0.000 -0.587 -0.000) 0.587 3.685 ( 0.000 -0.587 0.000) 0.587 3.790 ( -0.000 -0.598 -0.000) 0.598 3.790 ( 0.000 -0.598 0.000) 0.598 3.802 ( 0.000 4.797 -0.000) 4.797 3.802 ( 0.000 4.797 0.000) 4.797 3.965 ( -0.000 -7.187 -0.000) 7.187 3.965 ( -0.000 -7.187 0.000) 7.187 4.008 ( 0.000 0.321 -0.000) 0.321 4.008 ( 0.000 0.321 0.000) 0.321 4.251 ( 0.000 4.593 -0.000) 4.593 4.251 ( 0.000 4.593 0.000) 4.593 4.279 ( 0.000 3.169 -0.000) 3.169 4.279 ( 0.000 3.169 0.000) 3.169 4.412 ( 0.000 -0.095 -0.000) 0.095 4.412 ( 0.000 -0.095 0.000) 0.095 4.445 ( 0.000 -1.481 -0.000) 1.481 4.445 ( 0.000 -1.481 0.000) 1.481 4.652 ( 0.000 -3.520 0.000) 3.520 4.652 ( 0.000 -3.520 0.000) 3.520 4.730 ( 0.000 -6.499 0.000) 6.499 4.730 ( 0.000 -6.499 0.000) 6.499 5.109 ( 0.000 3.922 0.000) 3.922 5.109 ( 0.000 3.922 0.000) 3.922 5.166 ( 0.000 2.377 0.000) 2.377 5.166 ( 0.000 2.377 0.000) 2.377 7.669 ( -0.000 0.221 -0.000) 0.221 7.669 ( -0.000 0.221 0.000) 0.221 7.674 ( 0.000 0.057 -0.000) 0.057 7.674 ( 0.000 0.057 0.000) 0.057 7.906 ( 0.000 -0.295 0.000) 0.295 7.906 ( 0.000 -0.295 0.000) 0.295 7.980 ( 0.000 -1.763 0.000) 1.763 7.980 ( 0.000 -1.763 0.000) 1.763 8.084 ( 0.000 3.577 0.000) 3.577 8.084 ( 0.000 3.577 0.000) 3.577 8.206 ( 0.000 0.145 0.000) 0.145 8.206 ( 0.000 0.145 0.000) 0.145 9.394 ( 0.000 0.415 0.000) 0.415 9.394 ( 0.000 0.415 0.000) 0.415 9.453 ( 0.000 -1.030 0.000) 1.030 9.453 ( 0.000 -1.030 0.000) 1.030 10.158 ( 0.000 2.190 -0.000) 2.190 10.158 ( 0.000 2.190 0.000) 2.190 10.226 ( 0.000 0.451 -0.000) 0.451 10.226 ( 0.000 0.451 0.000) 0.451 20.156 ( 0.000 1.773 0.000) 1.773 20.156 ( 0.000 1.773 0.000) 1.773 20.329 ( 0.000 -2.510 0.000) 2.510 20.329 ( 0.000 -2.510 0.000) 2.510 ======================= Grid point 126 (41/45) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.000 13.187 -8.806) 15.857 0.955 ( 0.000 13.187 8.806) 15.857 1.205 ( 0.000 -10.261 -7.096) 12.476 1.205 ( 0.000 -10.261 7.096) 12.476 1.282 ( 0.000 2.445 -11.579) 11.834 1.282 ( 0.000 2.445 11.579) 11.834 1.570 ( 0.000 2.498 -9.479) 9.803 1.570 ( 0.000 2.498 9.479) 9.803 1.759 ( 0.000 13.765 -4.494) 14.480 1.759 ( 0.000 13.765 4.494) 14.480 1.851 ( 0.000 1.949 -10.583) 10.761 1.851 ( 0.000 1.949 10.583) 10.761 1.909 ( 0.000 5.855 -0.409) 5.869 1.909 ( 0.000 5.855 0.409) 5.869 2.001 ( 0.000 -4.715 -8.036) 9.317 2.001 ( 0.000 -4.715 8.036) 9.317 2.087 ( 0.000 7.792 -4.793) 9.148 2.087 ( 0.000 7.792 4.793) 9.148 2.186 ( 0.000 2.786 -0.227) 2.795 2.186 ( 0.000 2.786 0.227) 2.795 2.423 ( 0.000 1.177 -1.965) 2.291 2.423 ( 0.000 1.177 1.965) 2.291 2.567 ( 0.000 -6.576 -0.439) 6.591 2.567 ( 0.000 -6.576 0.439) 6.591 2.600 ( 0.000 1.565 -0.900) 1.805 2.600 ( 0.000 1.565 0.900) 1.805 2.754 ( 0.000 -7.081 -2.875) 7.642 2.754 ( 0.000 -7.081 2.875) 7.642 2.984 ( 0.000 -2.168 -0.213) 2.178 2.984 ( 0.000 -2.168 0.213) 2.178 3.038 ( 0.000 -7.535 -2.669) 7.993 3.038 ( 0.000 -7.535 2.669) 7.993 3.183 ( 0.000 -0.593 -2.125) 2.206 3.183 ( 0.000 -0.593 2.125) 2.206 3.317 ( 0.000 -1.185 -1.192) 1.681 3.317 ( 0.000 -1.185 1.192) 1.681 3.415 ( 0.000 -1.626 -1.299) 2.081 3.415 ( 0.000 -1.626 1.299) 2.081 3.557 ( 0.000 -2.966 -1.170) 3.189 3.557 ( 0.000 -2.966 1.170) 3.189 3.635 ( 0.000 -0.106 -1.529) 1.533 3.635 ( 0.000 -0.106 1.529) 1.533 3.692 ( 0.000 0.329 -1.364) 1.403 3.692 ( 0.000 0.329 1.364) 1.403 3.761 ( 0.000 1.860 -1.823) 2.605 3.761 ( 0.000 1.860 1.823) 2.605 3.995 ( 0.000 1.258 -1.163) 1.713 3.995 ( 0.000 1.258 1.163) 1.713 4.032 ( 0.000 3.041 -1.112) 3.238 4.032 ( 0.000 3.041 1.112) 3.238 4.078 ( 0.000 1.668 -0.541) 1.754 4.078 ( 0.000 1.668 0.541) 1.754 4.176 ( 0.000 0.275 -0.087) 0.289 4.176 ( 0.000 0.275 0.087) 0.289 4.236 ( 0.000 -0.442 -2.491) 2.530 4.236 ( 0.000 -0.442 2.491) 2.530 4.286 ( 0.000 1.648 -0.190) 1.659 4.286 ( 0.000 1.648 0.190) 1.659 4.311 ( 0.000 -0.126 -0.670) 0.682 4.311 ( 0.000 -0.126 0.670) 0.682 4.368 ( 0.000 2.045 -0.945) 2.252 4.368 ( 0.000 2.045 0.945) 2.252 4.420 ( 0.000 -5.180 -4.180) 6.656 4.420 ( 0.000 -5.180 4.180) 6.656 4.444 ( 0.000 -5.035 -0.248) 5.041 4.444 ( 0.000 -5.035 0.248) 5.041 4.620 ( 0.000 -0.473 -0.167) 0.502 4.620 ( 0.000 -0.473 0.167) 0.502 5.060 ( 0.000 2.676 -0.466) 2.716 5.060 ( 0.000 2.676 0.466) 2.716 5.115 ( 0.000 2.304 -0.786) 2.434 5.115 ( 0.000 2.304 0.786) 2.434 7.595 ( 0.000 0.514 -0.276) 0.584 7.595 ( 0.000 0.514 0.276) 0.584 7.647 ( 0.000 -1.134 -0.020) 1.134 7.647 ( 0.000 -1.134 0.020) 1.134 7.839 ( 0.000 0.113 -0.139) 0.179 7.839 ( 0.000 0.113 0.139) 0.179 8.018 ( 0.000 0.884 -0.212) 0.909 8.018 ( 0.000 0.884 0.212) 0.909 8.156 ( 0.000 0.649 -0.942) 1.144 8.156 ( 0.000 0.649 0.942) 1.144 8.182 ( 0.000 0.544 -1.726) 1.810 8.182 ( 0.000 0.544 1.726) 1.810 9.474 ( 0.000 1.559 -1.913) 2.468 9.474 ( 0.000 1.559 1.913) 2.468 9.571 ( 0.000 -4.018 -2.775) 4.883 9.571 ( 0.000 -4.018 2.775) 4.883 10.316 ( 0.000 1.534 -0.826) 1.742 10.316 ( 0.000 1.534 0.826) 1.742 10.459 ( 0.000 1.751 -0.409) 1.798 10.459 ( 0.000 1.751 0.409) 1.798 20.048 ( 0.000 0.515 -0.042) 0.516 20.048 ( 0.000 0.515 0.042) 0.516 20.080 ( 0.000 -0.825 -0.546) 0.990 20.080 ( 0.000 -0.825 0.546) 0.990 ======================= Grid point 128 (42/45) ======================= q-point: ( 0.12 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 16.733 10.684 -7.468) 21.211 1.150 ( 16.733 10.684 7.468) 21.211 1.318 ( 6.346 4.576 -10.564) 13.146 1.318 ( 6.346 4.576 10.564) 13.146 1.368 ( 11.767 -8.462 -5.659) 15.559 1.368 ( 11.767 -8.462 5.659) 15.559 1.630 ( 5.938 -1.451 -8.488) 10.460 1.630 ( 5.938 -1.451 8.488) 10.460 1.805 ( 5.031 13.004 -2.867) 14.235 1.805 ( 5.031 13.004 2.867) 14.235 1.951 ( 8.345 2.098 -9.246) 12.631 1.951 ( 8.345 2.098 9.246) 12.631 2.003 ( 6.846 3.830 -0.915) 7.898 2.003 ( 6.846 3.830 0.915) 7.898 2.064 ( 8.053 1.424 -4.371) 9.273 2.064 ( 8.053 1.424 4.371) 9.273 2.132 ( 5.246 3.676 -0.825) 6.459 2.132 ( 5.246 3.676 0.825) 6.459 2.251 ( 5.543 1.685 -2.626) 6.361 2.251 ( 5.543 1.685 2.626) 6.361 2.452 ( 2.820 4.636 -0.704) 5.472 2.452 ( 2.820 4.636 0.704) 5.472 2.582 ( 1.990 -4.645 -1.159) 5.184 2.582 ( 1.990 -4.645 1.159) 5.184 2.620 ( 2.029 -1.222 -0.631) 2.452 2.620 ( 2.029 -1.222 0.631) 2.452 2.769 ( 1.740 -6.592 -2.332) 7.205 2.769 ( 1.740 -6.592 2.332) 7.205 2.955 ( -2.350 -1.147 -1.355) 2.946 2.955 ( -2.350 -1.147 1.355) 2.946 3.063 ( 2.260 -8.216 -2.537) 8.891 3.063 ( 2.260 -8.216 2.537) 8.891 3.178 ( -0.443 -0.442 -1.758) 1.866 3.178 ( -0.443 -0.442 1.758) 1.866 3.283 ( -3.493 -2.273 -1.445) 4.411 3.283 ( -3.493 -2.273 1.445) 4.411 3.380 ( -3.016 -1.512 -1.145) 3.563 3.380 ( -3.016 -1.512 1.145) 3.563 3.521 ( -1.980 -1.744 -0.467) 2.679 3.521 ( -1.980 -1.744 0.467) 2.679 3.633 ( -0.767 0.585 -1.405) 1.704 3.633 ( -0.767 0.585 1.405) 1.704 3.679 ( -1.232 -0.373 -0.991) 1.625 3.679 ( -1.232 -0.373 0.991) 1.625 3.807 ( 3.684 2.128 -0.813) 4.332 3.807 ( 3.684 2.128 0.813) 4.332 3.923 ( -6.559 0.510 -0.876) 6.637 3.923 ( -6.559 0.510 0.876) 6.637 3.990 ( -4.180 3.100 -0.924) 5.286 3.990 ( -4.180 3.100 0.924) 5.286 4.039 ( -4.038 -0.162 -0.656) 4.094 4.039 ( -4.038 -0.162 0.656) 4.094 4.162 ( -2.054 0.648 -0.658) 2.252 4.162 ( -2.054 0.648 0.658) 2.252 4.193 ( -3.311 -0.187 -0.879) 3.431 4.193 ( -3.311 -0.187 0.879) 3.431 4.281 ( -0.777 0.984 -1.539) 1.985 4.281 ( -0.777 0.984 1.539) 1.985 4.307 ( 0.830 0.585 -2.206) 2.429 4.307 ( 0.830 0.585 2.206) 2.429 4.376 ( 0.704 2.187 -0.987) 2.501 4.376 ( 0.704 2.187 0.987) 2.501 4.444 ( 1.691 -4.015 -2.762) 5.159 4.444 ( 1.691 -4.015 2.762) 5.159 4.474 ( 1.931 -5.608 -3.525) 6.899 4.474 ( 1.931 -5.608 3.525) 6.899 4.640 ( 1.594 -0.441 -0.277) 1.677 4.640 ( 1.594 -0.441 0.277) 1.677 5.083 ( 2.200 2.234 -0.676) 3.208 5.083 ( 2.200 2.234 0.676) 3.208 5.125 ( 1.025 2.176 -0.467) 2.451 5.125 ( 1.025 2.176 0.467) 2.451 7.604 ( 0.877 0.522 -0.298) 1.063 7.604 ( 0.877 0.522 0.298) 1.063 7.653 ( 0.590 -1.031 -0.116) 1.194 7.653 ( 0.590 -1.031 0.116) 1.194 7.846 ( 0.697 0.057 -0.204) 0.729 7.846 ( 0.697 0.057 0.204) 0.729 8.010 ( -0.751 0.653 -0.137) 1.005 8.010 ( -0.751 0.653 0.137) 1.005 8.151 ( -0.433 1.078 -0.887) 1.462 8.151 ( -0.433 1.078 0.887) 1.462 8.186 ( 0.329 0.295 -1.206) 1.284 8.186 ( 0.329 0.295 1.206) 1.284 9.463 ( -1.099 1.379 -1.686) 2.440 9.463 ( -1.099 1.379 1.686) 2.440 9.551 ( -1.871 -3.393 -2.574) 4.652 9.551 ( -1.871 -3.393 2.574) 4.652 10.297 ( -1.763 1.575 -0.796) 2.494 10.297 ( -1.763 1.575 0.796) 2.494 10.420 ( -3.591 1.592 -0.096) 3.929 10.420 ( -3.591 1.592 0.096) 3.929 20.079 ( 2.591 1.308 -0.048) 2.903 20.079 ( 2.591 1.308 0.048) 2.903 20.115 ( 3.359 -2.007 -0.234) 3.920 20.115 ( 3.359 -2.007 0.234) 3.920 ======================= Grid point 130 (43/45) ======================= q-point: ( 0.25 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 8.571 4.165 -11.692) 15.083 1.430 ( 8.571 4.165 11.692) 15.083 1.513 ( 14.590 13.818 -4.237) 20.537 1.513 ( 14.590 13.818 4.237) 20.537 1.620 ( 10.418 -3.974 -7.452) 13.411 1.620 ( 10.418 -3.974 7.452) 13.411 1.804 ( 11.565 -6.769 -2.206) 13.581 1.804 ( 11.565 -6.769 2.206) 13.581 1.943 ( 8.359 7.401 -1.009) 11.210 1.943 ( 8.359 7.401 1.009) 11.210 2.058 ( 3.936 -0.300 -4.755) 6.180 2.058 ( 3.936 -0.300 4.755) 6.180 2.201 ( 10.285 5.577 -6.402) 13.337 2.201 ( 10.285 5.577 6.402) 13.337 2.253 ( 7.931 1.048 -1.400) 8.122 2.253 ( 7.931 1.048 1.400) 8.122 2.300 ( 10.430 2.060 -0.927) 10.672 2.300 ( 10.430 2.060 0.927) 10.672 2.384 ( 9.004 0.770 -2.470) 9.369 2.384 ( 9.004 0.770 2.470) 9.369 2.536 ( 6.442 4.275 -1.677) 7.911 2.536 ( 6.442 4.275 1.677) 7.911 2.653 ( 3.932 4.209 -1.514) 5.956 2.653 ( 3.932 4.209 1.514) 5.956 2.685 ( 5.501 -6.326 -2.362) 8.710 2.685 ( 5.501 -6.326 2.362) 8.710 2.832 ( 4.661 -4.939 -1.865) 7.042 2.832 ( 4.661 -4.939 1.865) 7.042 2.913 ( -1.157 0.614 -0.923) 1.602 2.913 ( -1.157 0.614 0.923) 1.602 3.116 ( 2.414 -5.870 -2.856) 6.960 3.116 ( 2.414 -5.870 2.856) 6.960 3.171 ( -1.128 -0.157 -3.334) 3.523 3.171 ( -1.128 -0.157 3.334) 3.523 3.199 ( -2.728 -4.478 -3.641) 6.384 3.199 ( -2.728 -4.478 3.641) 6.384 3.330 ( -1.428 -1.722 -1.414) 2.647 3.330 ( -1.428 -1.722 1.414) 2.647 3.493 ( -1.442 -1.670 -0.274) 2.223 3.493 ( -1.442 -1.670 0.274) 2.223 3.610 ( -1.615 1.339 -1.895) 2.827 3.610 ( -1.615 1.339 1.895) 2.827 3.645 ( -2.211 -1.588 -2.232) 3.520 3.645 ( -2.211 -1.588 2.232) 3.520 3.766 ( -8.225 0.066 -0.572) 8.245 3.766 ( -8.225 0.066 0.572) 8.245 3.849 ( -2.836 3.536 -1.699) 4.841 3.849 ( -2.836 3.536 1.699) 4.841 3.896 ( -2.569 1.086 -1.194) 3.034 3.896 ( -2.569 1.086 1.194) 3.034 3.925 ( -6.966 -2.174 -0.833) 7.345 3.925 ( -6.966 -2.174 0.833) 7.345 4.096 ( -4.398 1.956 -1.830) 5.150 4.096 ( -4.398 1.956 1.830) 5.150 4.125 ( -3.726 -0.230 -0.729) 3.804 4.125 ( -3.726 -0.230 0.729) 3.804 4.272 ( 0.414 0.308 -1.705) 1.782 4.272 ( 0.414 0.308 1.705) 1.782 4.331 ( 0.898 1.961 -3.255) 3.905 4.331 ( 0.898 1.961 3.255) 3.905 4.388 ( 0.417 2.591 -0.502) 2.672 4.388 ( 0.417 2.591 0.502) 2.672 4.468 ( 0.238 -3.895 -1.062) 4.045 4.468 ( 0.238 -3.895 1.062) 4.045 4.506 ( 1.804 -5.225 -3.635) 6.616 4.506 ( 1.804 -5.225 3.635) 6.616 4.662 ( 0.307 -0.788 -0.637) 1.059 4.662 ( 0.307 -0.788 0.637) 1.059 5.131 ( 2.230 2.179 -1.163) 3.328 5.131 ( 2.230 2.179 1.163) 3.328 5.153 ( 1.689 1.273 -0.879) 2.291 5.153 ( 1.689 1.273 0.879) 2.291 7.627 ( 1.383 0.502 -0.344) 1.511 7.627 ( 1.383 0.502 0.344) 1.511 7.667 ( 0.736 -0.728 -0.172) 1.049 7.667 ( 0.736 -0.728 0.172) 1.049 7.865 ( 1.220 -0.046 -0.325) 1.264 7.865 ( 1.220 -0.046 0.325) 1.264 7.990 ( -1.248 0.079 -0.118) 1.256 7.990 ( -1.248 0.079 0.118) 1.256 8.145 ( -0.079 1.816 -0.692) 1.945 8.145 ( -0.079 1.816 0.692) 1.945 8.193 ( 0.294 -0.147 -0.517) 0.612 8.193 ( 0.294 -0.147 0.517) 0.612 9.436 ( -1.433 1.023 -1.178) 2.119 9.436 ( -1.433 1.023 1.178) 2.119 9.504 ( -2.714 -2.186 -2.003) 4.019 9.504 ( -2.714 -2.186 2.003) 4.019 10.255 ( -2.308 1.652 -0.681) 2.919 10.255 ( -2.308 1.652 0.681) 2.919 10.336 ( -4.492 0.953 -0.679) 4.642 10.336 ( -4.492 0.953 0.679) 4.642 20.135 ( 2.921 2.417 -0.571) 3.834 20.135 ( 2.921 2.417 0.571) 3.834 20.191 ( 3.803 -3.348 -1.365) 5.247 20.191 ( 3.803 -3.348 1.365) 5.248 ======================= Grid point 132 (44/45) ======================= q-point: ( 0.38 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 7.310 5.555 -8.542) 12.540 1.585 ( 7.310 5.555 8.542) 12.540 1.713 ( 3.838 10.388 -5.442) 12.339 1.713 ( 3.838 10.388 5.442) 12.339 1.775 ( 7.192 2.102 -7.321) 10.476 1.775 ( 7.192 2.102 7.321) 10.476 1.976 ( 4.264 1.343 -1.955) 4.879 1.976 ( 4.264 1.343 1.955) 4.879 2.109 ( 4.316 -2.756 -3.066) 5.968 2.109 ( 4.316 -2.756 3.066) 5.968 2.145 ( 6.353 -4.442 -3.940) 8.696 2.145 ( 6.353 -4.442 3.940) 8.696 2.297 ( 3.251 5.438 -0.960) 6.408 2.297 ( 3.251 5.438 0.960) 6.408 2.391 ( 4.264 -0.698 -3.711) 5.695 2.391 ( 4.264 -0.698 3.711) 5.695 2.485 ( 6.926 -1.415 -4.617) 8.443 2.485 ( 6.926 -1.415 4.617) 8.443 2.547 ( 5.743 -1.380 -3.365) 6.798 2.547 ( 5.743 -1.380 3.365) 6.798 2.714 ( 3.143 5.770 -0.718) 6.609 2.714 ( 3.143 5.770 0.718) 6.609 2.727 ( 10.634 0.381 -1.375) 10.729 2.727 ( 10.634 0.381 1.375) 10.729 2.825 ( 7.323 -3.742 -3.902) 9.102 2.825 ( 7.323 -3.742 3.902) 9.102 2.915 ( 5.114 2.863 -0.634) 5.895 2.915 ( 5.114 2.863 0.634) 5.895 2.970 ( 5.412 -3.271 -0.399) 6.337 2.970 ( 5.412 -3.271 0.399) 6.337 3.104 ( -1.801 3.405 -1.639) 4.186 3.104 ( -1.801 3.405 1.639) 4.186 3.140 ( -0.943 0.647 -2.404) 2.662 3.140 ( -0.943 0.647 2.404) 2.662 3.221 ( 0.891 -6.209 -3.800) 7.334 3.221 ( 0.891 -6.209 3.800) 7.334 3.331 ( 0.870 -0.914 -1.074) 1.657 3.331 ( 0.870 -0.914 1.074) 1.657 3.438 ( -4.639 -1.555 -0.308) 4.903 3.438 ( -4.639 -1.555 0.308) 4.903 3.534 ( -4.193 -1.801 -0.608) 4.603 3.534 ( -4.193 -1.801 0.608) 4.603 3.622 ( -0.950 -1.117 -2.104) 2.565 3.622 ( -0.950 -1.117 2.104) 2.565 3.659 ( -1.411 -1.521 -1.157) 2.376 3.659 ( -1.411 -1.521 1.157) 2.376 3.733 ( -5.896 1.928 -1.042) 6.290 3.733 ( -5.896 1.928 1.042) 6.290 3.791 ( -5.058 -2.578 -0.256) 5.683 3.791 ( -5.058 -2.578 0.256) 5.683 3.871 ( -2.982 0.850 -0.493) 3.139 3.871 ( -2.982 0.850 0.493) 3.139 3.995 ( -4.484 2.673 -1.036) 5.322 3.995 ( -4.484 2.673 1.036) 5.322 4.057 ( -3.289 0.285 -1.163) 3.501 4.057 ( -3.289 0.285 1.163) 3.501 4.293 ( 1.264 0.825 -1.283) 1.981 4.293 ( 1.264 0.825 1.283) 1.981 4.330 ( -0.821 0.951 -1.485) 1.946 4.330 ( -0.821 0.951 1.485) 1.946 4.398 ( 0.786 2.256 -1.067) 2.617 4.398 ( 0.786 2.256 1.067) 2.617 4.452 ( -1.424 -2.468 -0.945) 3.002 4.452 ( -1.424 -2.468 0.945) 3.002 4.553 ( 2.780 -3.873 -1.413) 4.972 4.553 ( 2.780 -3.873 1.413) 4.972 4.650 ( -1.404 -1.750 -0.706) 2.352 4.650 ( -1.404 -1.750 0.706) 2.352 5.164 ( 1.109 2.590 -1.045) 3.006 5.164 ( 1.109 2.590 1.045) 3.006 5.184 ( 1.184 0.416 -0.867) 1.525 5.184 ( 1.184 0.416 0.867) 1.525 7.655 ( 1.286 0.381 -0.357) 1.388 7.655 ( 1.286 0.381 0.357) 1.388 7.678 ( 0.240 -0.301 -0.180) 0.425 7.678 ( 0.240 -0.301 0.180) 0.425 7.892 ( 1.420 0.092 -0.421) 1.484 7.892 ( 1.420 0.092 0.421) 1.484 7.963 ( -1.419 -0.738 -0.313) 1.630 7.963 ( -1.419 -0.738 0.313) 1.630 8.148 ( 0.340 2.651 -0.481) 2.715 8.148 ( 0.340 2.651 0.481) 2.715 8.196 ( 0.051 -0.814 -0.225) 0.846 8.196 ( 0.051 -0.814 0.225) 0.846 9.413 ( -0.767 0.809 -0.699) 1.316 9.413 ( -0.767 0.809 0.699) 1.316 9.454 ( -2.165 -1.366 -1.239) 2.844 9.454 ( -2.165 -1.366 1.239) 2.844 10.216 ( -1.432 1.787 -0.490) 2.342 10.216 ( -1.432 1.787 0.490) 2.342 10.259 ( -2.996 0.120 -0.668) 3.072 10.259 ( -2.996 0.120 0.668) 3.072 20.184 ( 1.883 2.976 -0.529) 3.562 20.184 ( 1.883 2.976 0.529) 3.562 20.250 ( 2.002 -3.611 -1.116) 4.277 20.250 ( 2.002 -3.611 1.116) 4.277 ======================= Grid point 134 (45/45) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( -0.000 2.999 -0.000) 2.999 1.695 ( 0.000 2.999 0.000) 2.999 1.708 ( 0.000 10.381 -0.000) 10.381 1.708 ( -0.000 10.381 0.000) 10.381 1.860 ( 0.000 5.905 0.000) 5.905 1.860 ( 0.000 5.905 -0.000) 5.905 2.007 ( 0.000 -0.223 0.000) 0.223 2.007 ( -0.000 -0.223 0.000) 0.223 2.148 ( 0.000 2.577 -0.000) 2.577 2.148 ( 0.000 2.577 0.000) 2.577 2.193 ( 0.000 -2.175 0.000) 2.175 2.193 ( 0.000 -2.175 0.000) 2.175 2.362 ( 0.000 -1.408 -0.000) 1.408 2.362 ( 0.000 -1.408 0.000) 1.408 2.426 ( 0.000 -7.780 -0.000) 7.780 2.426 ( 0.000 -7.780 0.000) 7.780 2.537 ( 0.000 2.950 -0.000) 2.950 2.537 ( 0.000 2.950 0.000) 2.950 2.604 ( 0.000 -3.530 0.000) 3.530 2.604 ( 0.000 -3.530 0.000) 3.530 2.755 ( 0.000 6.737 0.000) 6.737 2.755 ( 0.000 6.737 0.000) 6.737 2.854 ( -0.000 -3.428 0.000) 3.428 2.854 ( 0.000 -3.428 0.000) 3.428 2.944 ( 0.000 1.200 0.000) 1.200 2.944 ( 0.000 1.200 0.000) 1.200 2.991 ( 0.000 -2.603 -0.000) 2.603 2.991 ( 0.000 -2.603 0.000) 2.603 3.028 ( 0.000 1.421 -0.000) 1.421 3.028 ( 0.000 1.421 0.000) 1.421 3.062 ( -0.000 -0.763 -0.000) 0.763 3.062 ( 0.000 -0.763 0.000) 0.763 3.150 ( 0.000 6.773 -0.000) 6.773 3.150 ( 0.000 6.773 0.000) 6.773 3.205 ( 0.000 -2.074 -0.000) 2.074 3.205 ( 0.000 -2.074 0.000) 2.074 3.324 ( 0.000 -0.927 0.000) 0.927 3.324 ( 0.000 -0.927 0.000) 0.927 3.364 ( 0.000 -2.598 0.000) 2.598 3.364 ( 0.000 -2.598 0.000) 2.598 3.546 ( -0.000 -1.207 0.000) 1.207 3.546 ( 0.000 -1.207 -0.000) 1.207 3.559 ( -0.000 -1.286 -0.000) 1.286 3.559 ( 0.000 -1.286 0.000) 1.286 3.668 ( 0.000 -0.207 -0.000) 0.207 3.668 ( 0.000 -0.207 0.000) 0.207 3.677 ( 0.000 -0.794 -0.000) 0.794 3.677 ( -0.000 -0.794 0.000) 0.794 3.778 ( -0.000 -2.924 -0.000) 2.924 3.778 ( -0.000 -2.924 0.000) 2.924 3.778 ( 0.000 -1.127 -0.000) 1.127 3.778 ( 0.000 -1.127 0.000) 1.127 3.964 ( 0.000 4.150 -0.000) 4.150 3.964 ( 0.000 4.150 0.000) 4.150 4.010 ( 0.000 -0.667 -0.000) 0.667 4.010 ( 0.000 -0.667 0.000) 0.667 4.311 ( -0.000 1.353 -0.000) 1.353 4.311 ( 0.000 1.353 0.000) 1.353 4.313 ( 0.000 0.736 -0.000) 0.736 4.313 ( 0.000 0.736 0.000) 0.736 4.417 ( 0.000 0.583 -0.000) 0.583 4.417 ( 0.000 0.583 0.000) 0.583 4.426 ( 0.000 -0.527 -0.000) 0.527 4.426 ( -0.000 -0.527 0.000) 0.527 4.598 ( 0.000 -1.463 0.000) 1.463 4.598 ( 0.000 -1.463 0.000) 1.463 4.619 ( 0.000 -4.002 0.000) 4.002 4.619 ( 0.000 -4.002 0.000) 4.002 5.175 ( 0.000 2.536 0.000) 2.536 5.175 ( 0.000 2.536 0.000) 2.536 5.195 ( 0.000 0.390 0.000) 0.390 5.195 ( 0.000 0.390 0.000) 0.390 7.673 ( -0.000 0.204 -0.000) 0.204 7.673 ( -0.000 0.204 0.000) 0.204 7.675 ( 0.000 0.009 0.000) 0.009 7.675 ( 0.000 0.009 0.000) 0.009 7.913 ( 0.000 1.055 0.000) 1.055 7.913 ( 0.000 1.055 0.000) 1.055 7.943 ( 0.000 -1.988 0.000) 1.988 7.943 ( 0.000 -1.988 0.000) 1.988 8.153 ( 0.000 3.226 0.000) 3.226 8.153 ( 0.000 3.226 0.000) 3.226 8.196 ( 0.000 -1.343 0.000) 1.343 8.196 ( 0.000 -1.343 0.000) 1.343 9.407 ( -0.000 0.968 0.000) 0.968 9.407 ( 0.000 0.968 0.000) 0.968 9.429 ( 0.000 -1.330 0.000) 1.330 9.429 ( 0.000 -1.330 0.000) 1.330 10.203 ( 0.000 2.112 0.000) 2.112 10.203 ( 0.000 2.112 0.000) 2.112 10.228 ( 0.000 -0.495 0.000) 0.495 10.228 ( 0.000 -0.495 0.000) 0.495 20.204 ( 0.000 3.148 0.000) 3.148 20.204 ( 0.000 3.148 0.000) 3.148 20.269 ( 0.000 -3.585 0.000) 3.585 20.269 ( 0.000 -3.585 0.000) 3.585 =================== 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 3/15360 10.0 1062.607 1148.056 634.913 0.000 0.000 0.000 3/15360 20.0 212.457 235.293 109.891 0.000 0.000 0.000 3/15360 30.0 78.815 80.934 38.518 0.000 0.000 0.000 3/15360 40.0 43.397 42.366 20.684 0.000 0.000 0.000 3/15360 50.0 29.255 27.760 13.746 0.000 0.000 0.000 3/15360 60.0 22.009 20.551 10.250 0.000 0.000 0.000 3/15360 70.0 17.670 16.342 8.182 0.000 0.000 0.000 3/15360 80.0 14.791 13.597 6.822 0.000 0.000 0.000 3/15360 90.0 12.741 11.667 5.861 0.000 0.000 0.000 3/15360 100.0 11.206 10.233 5.145 0.000 0.000 0.000 3/15360 110.0 10.011 9.124 4.590 0.000 0.000 0.000 3/15360 120.0 9.055 8.241 4.146 0.000 0.000 0.000 3/15360 130.0 8.271 7.519 3.784 0.000 0.000 0.000 3/15360 140.0 7.615 6.917 3.482 0.000 0.000 0.000 3/15360 150.0 7.059 6.407 3.225 0.000 0.000 0.000 3/15360 160.0 6.581 5.970 3.005 0.000 0.000 0.000 3/15360 170.0 6.166 5.590 2.814 0.000 0.000 0.000 3/15360 180.0 5.801 5.257 2.647 0.000 0.000 0.000 3/15360 190.0 5.478 4.963 2.498 0.000 0.000 0.000 3/15360 200.0 5.190 4.701 2.366 0.000 0.000 0.000 3/15360 210.0 4.931 4.465 2.248 0.000 0.000 0.000 3/15360 220.0 4.698 4.253 2.141 0.000 0.000 0.000 3/15360 230.0 4.486 4.060 2.044 0.000 0.000 0.000 3/15360 240.0 4.293 3.885 1.955 0.000 0.000 0.000 3/15360 250.0 4.116 3.724 1.874 0.000 0.000 0.000 3/15360 260.0 3.953 3.577 1.800 0.000 0.000 0.000 3/15360 270.0 3.803 3.441 1.731 0.000 0.000 0.000 3/15360 280.0 3.664 3.315 1.668 0.000 0.000 0.000 3/15360 290.0 3.535 3.198 1.609 0.000 0.000 0.000 3/15360 300.0 3.416 3.089 1.554 0.000 0.000 0.000 3/15360 310.0 3.304 2.988 1.502 0.000 0.000 0.000 3/15360 320.0 3.199 2.893 1.455 0.000 0.000 0.000 3/15360 330.0 3.101 2.804 1.410 0.000 0.000 0.000 3/15360 340.0 3.008 2.720 1.368 0.000 0.000 0.000 3/15360 350.0 2.922 2.641 1.328 0.000 0.000 0.000 3/15360 360.0 2.840 2.567 1.290 0.000 0.000 0.000 3/15360 370.0 2.762 2.497 1.255 0.000 0.000 0.000 3/15360 380.0 2.689 2.431 1.222 0.000 0.000 0.000 3/15360 390.0 2.620 2.368 1.190 0.000 0.000 0.000 3/15360 400.0 2.554 2.309 1.160 0.000 0.000 0.000 3/15360 410.0 2.492 2.252 1.131 0.000 0.000 0.000 3/15360 420.0 2.432 2.198 1.104 0.000 0.000 0.000 3/15360 430.0 2.375 2.147 1.078 0.000 0.000 0.000 3/15360 440.0 2.321 2.098 1.054 0.000 0.000 0.000 3/15360 450.0 2.270 2.051 1.030 0.000 0.000 0.000 3/15360 460.0 2.220 2.007 1.007 0.000 0.000 0.000 3/15360 470.0 2.173 1.964 0.986 0.000 0.000 0.000 3/15360 480.0 2.128 1.923 0.965 0.000 0.000 0.000 3/15360 490.0 2.085 1.884 0.945 0.000 0.000 0.000 3/15360 500.0 2.043 1.846 0.926 0.000 0.000 0.000 3/15360 510.0 2.003 1.810 0.908 0.000 0.000 0.000 3/15360 520.0 1.965 1.775 0.891 0.000 0.000 0.000 3/15360 530.0 1.928 1.742 0.874 0.000 0.000 0.000 3/15360 540.0 1.892 1.710 0.857 0.000 0.000 0.000 3/15360 550.0 1.858 1.679 0.842 0.000 0.000 0.000 3/15360 560.0 1.825 1.649 0.827 0.000 0.000 0.000 3/15360 570.0 1.793 1.620 0.812 0.000 0.000 0.000 3/15360 580.0 1.762 1.592 0.798 0.000 0.000 0.000 3/15360 590.0 1.733 1.565 0.785 0.000 0.000 0.000 3/15360 600.0 1.704 1.540 0.772 0.000 0.000 0.000 3/15360 610.0 1.676 1.514 0.759 0.000 0.000 0.000 3/15360 620.0 1.649 1.490 0.747 0.000 0.000 0.000 3/15360 630.0 1.623 1.467 0.735 0.000 0.000 0.000 3/15360 640.0 1.598 1.444 0.723 0.000 0.000 0.000 3/15360 650.0 1.574 1.422 0.712 0.000 0.000 0.000 3/15360 660.0 1.550 1.401 0.701 0.000 0.000 0.000 3/15360 670.0 1.527 1.380 0.691 0.000 0.000 0.000 3/15360 680.0 1.505 1.360 0.681 0.000 0.000 0.000 3/15360 690.0 1.483 1.340 0.671 0.000 0.000 0.000 3/15360 700.0 1.462 1.321 0.661 0.000 0.000 0.000 3/15360 710.0 1.442 1.303 0.652 0.000 0.000 0.000 3/15360 720.0 1.422 1.285 0.643 0.000 0.000 0.000 3/15360 730.0 1.403 1.267 0.634 0.000 0.000 0.000 3/15360 740.0 1.384 1.250 0.626 0.000 0.000 0.000 3/15360 750.0 1.366 1.234 0.617 0.000 0.000 0.000 3/15360 760.0 1.348 1.218 0.609 0.000 0.000 0.000 3/15360 770.0 1.331 1.202 0.601 0.000 0.000 0.000 3/15360 780.0 1.314 1.187 0.594 0.000 0.000 0.000 3/15360 790.0 1.297 1.172 0.586 0.000 0.000 0.000 3/15360 800.0 1.281 1.158 0.579 0.000 0.000 0.000 3/15360 810.0 1.266 1.144 0.572 0.000 0.000 0.000 3/15360 820.0 1.250 1.130 0.565 0.000 0.000 0.000 3/15360 830.0 1.235 1.116 0.558 0.000 0.000 0.000 3/15360 840.0 1.221 1.103 0.551 0.000 0.000 0.000 3/15360 850.0 1.207 1.090 0.545 0.000 0.000 0.000 3/15360 860.0 1.193 1.078 0.538 0.000 0.000 0.000 3/15360 870.0 1.179 1.066 0.532 0.000 0.000 0.000 3/15360 880.0 1.166 1.054 0.526 0.000 0.000 0.000 3/15360 890.0 1.153 1.042 0.520 0.000 0.000 0.000 3/15360 900.0 1.140 1.031 0.515 0.000 0.000 0.000 3/15360 910.0 1.128 1.019 0.509 0.000 0.000 0.000 3/15360 920.0 1.116 1.008 0.503 0.000 0.000 0.000 3/15360 930.0 1.104 0.998 0.498 0.000 0.000 0.000 3/15360 940.0 1.093 0.987 0.493 0.000 0.000 0.000 3/15360 950.0 1.081 0.977 0.488 0.000 0.000 0.000 3/15360 960.0 1.070 0.967 0.483 0.000 0.000 0.000 3/15360 970.0 1.059 0.957 0.478 0.000 0.000 0.000 3/15360 980.0 1.049 0.948 0.473 0.000 0.000 0.000 3/15360 990.0 1.038 0.938 0.468 0.000 0.000 0.000 3/15360 1000.0 1.028 0.929 0.463 0.000 0.000 0.000 3/15360 Thermal conductivity related properties were written into "kappa-m854.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:23:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|