----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:01:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.633110719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.837814129999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.430992780000000 Atomic positions (fractional): *1 P 0.96467909982084 0.75000000000000 0.83748819468660 30.974 2 P 0.03532090017916 0.25000000000000 0.16251180531340 30.974 3 P 0.53532090017916 0.25000000000000 0.33748819468660 30.974 4 P 0.46467909982084 0.75000000000000 0.66251180531340 30.974 *5 P 0.92335805292864 0.75000000000000 0.40991683025105 30.974 6 P 0.07664194707136 0.25000000000000 0.59008316974895 30.974 7 P 0.57664194707136 0.25000000000000 0.90991683025105 30.974 8 P 0.42335805292864 0.75000000000000 0.09008316974895 30.974 *9 P 0.03516644235068 0.57581809742479 0.15070720423724 30.974 10 P 0.96483355764932 0.07581809742479 0.84929279576276 30.974 11 P 0.46483355764932 0.42418190257521 0.65070720423724 30.974 12 P 0.53516644235068 0.92418190257521 0.34929279576276 30.974 13 P 0.96483355764932 0.42418190257521 0.84929279576276 30.974 14 P 0.03516644235068 0.92418190257521 0.15070720423724 30.974 15 P 0.53516644235068 0.57581809742479 0.34929279576276 30.974 16 P 0.46483355764932 0.07581809742479 0.65070720423724 30.974 *17 P 0.07750819753382 0.08287158792585 0.29343128220559 30.974 18 P 0.92249180246618 0.58287158792585 0.70656871779441 30.974 19 P 0.42249180246618 0.91712841207415 0.79343128220559 30.974 20 P 0.57750819753382 0.41712841207415 0.20656871779441 30.974 21 P 0.92249180246618 0.91712841207415 0.70656871779441 30.974 22 P 0.07750819753382 0.41712841207415 0.29343128220559 30.974 23 P 0.57750819753382 0.08287158792585 0.20656871779441 30.974 24 P 0.42249180246618 0.58287158792585 0.79343128220559 30.974 *25 P 0.06417483730091 0.58011192851550 0.57252620544893 30.974 26 P 0.93582516269908 0.08011192851550 0.42747379455107 30.974 27 P 0.43582516269909 0.41988807148450 0.07252620544893 30.974 28 P 0.56417483730092 0.91988807148450 0.92747379455107 30.974 29 P 0.93582516269908 0.41988807148450 0.42747379455107 30.974 30 P 0.06417483730091 0.91988807148450 0.57252620544893 30.974 31 P 0.56417483730092 0.58011192851550 0.92747379455107 30.974 32 P 0.43582516269909 0.08011192851550 0.07252620544893 30.974 *33 P 0.32619054949523 0.57532063806757 0.15435686663570 30.974 34 P 0.67380945050477 0.07532063806757 0.84564313336430 30.974 35 P 0.17380945050477 0.42467936193243 0.65435686663570 30.974 36 P 0.82619054949523 0.92467936193243 0.34564313336430 30.974 37 P 0.67380945050477 0.42467936193243 0.84564313336430 30.974 38 P 0.32619054949523 0.92467936193243 0.15435686663570 30.974 39 P 0.82619054949523 0.57532063806757 0.34564313336430 30.974 40 P 0.17380945050477 0.07532063806757 0.65435686663570 30.974 *41 P 0.36339638469718 0.54147760343314 0.35680297809874 30.974 42 P 0.63660361530282 0.04147760343314 0.64319702190126 30.974 43 P 0.13660361530282 0.45852239656686 0.85680297809874 30.974 44 P 0.86339638469718 0.95852239656686 0.14319702190126 30.974 45 P 0.63660361530282 0.45852239656686 0.64319702190126 30.974 46 P 0.36339638469718 0.95852239656686 0.35680297809874 30.974 47 P 0.86339638469718 0.54147760343314 0.14319702190126 30.974 48 P 0.13660361530282 0.04147760343314 0.85680297809874 30.974 *49 P 0.06405816568938 0.75000000000000 0.28071407411432 30.974 50 P 0.93594183431062 0.25000000000000 0.71928592588568 30.974 51 P 0.43594183431062 0.25000000000000 0.78071407411432 30.974 52 P 0.56405816568938 0.75000000000000 0.21928592588568 30.974 *53 P 0.16277115706842 0.75000000000000 0.64290837227178 30.974 54 P 0.83722884293158 0.25000000000000 0.35709162772822 30.974 55 P 0.33722884293158 0.25000000000000 0.14290837227178 30.974 56 P 0.66277115706842 0.75000000000000 0.85709162772822 30.974 *57 Sn 0.17083794162018 0.75000000000000 0.90042438824653 118.710 58 Sn 0.82916205837982 0.25000000000000 0.09957561175347 118.710 59 Sn 0.32916205837982 0.25000000000000 0.40042438824652 118.710 60 Sn 0.67083794162018 0.75000000000000 0.59957561175347 118.710 *61 Hg 0.81277734732968 0.75000000000000 0.01456218241983 200.590 62 Hg 0.18722265267032 0.25000000000000 0.98543781758017 200.590 63 Hg 0.68722265267032 0.25000000000000 0.51456218241983 200.590 64 Hg 0.31277734732968 0.75000000000000 0.48543781758017 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.633110719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.837814129999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.430992780000000 Atomic positions (fractional): *1 P 0.96467909982084 0.75000000000000 0.83748819468660 30.974 > 1 2 P 0.03532090017916 0.25000000000000 0.16251180531340 30.974 > 2 3 P 0.53532090017916 0.25000000000000 0.33748819468660 30.974 > 3 4 P 0.46467909982084 0.75000000000000 0.66251180531340 30.974 > 4 *5 P 0.92335805292864 0.75000000000000 0.40991683025105 30.974 > 5 6 P 0.07664194707136 0.25000000000000 0.59008316974895 30.974 > 6 7 P 0.57664194707136 0.25000000000000 0.90991683025105 30.974 > 7 8 P 0.42335805292864 0.75000000000000 0.09008316974895 30.974 > 8 *9 P 0.03516644235068 0.57581809742479 0.15070720423724 30.974 > 9 10 P 0.96483355764932 0.07581809742479 0.84929279576276 30.974 > 10 11 P 0.46483355764932 0.42418190257521 0.65070720423724 30.974 > 11 12 P 0.53516644235068 0.92418190257521 0.34929279576276 30.974 > 12 13 P 0.96483355764932 0.42418190257521 0.84929279576276 30.974 > 13 14 P 0.03516644235068 0.92418190257521 0.15070720423724 30.974 > 14 15 P 0.53516644235068 0.57581809742479 0.34929279576276 30.974 > 15 16 P 0.46483355764932 0.07581809742479 0.65070720423724 30.974 > 16 *17 P 0.07750819753382 0.08287158792585 0.29343128220559 30.974 > 17 18 P 0.92249180246618 0.58287158792585 0.70656871779441 30.974 > 18 19 P 0.42249180246618 0.91712841207415 0.79343128220559 30.974 > 19 20 P 0.57750819753382 0.41712841207415 0.20656871779441 30.974 > 20 21 P 0.92249180246618 0.91712841207415 0.70656871779441 30.974 > 21 22 P 0.07750819753382 0.41712841207415 0.29343128220559 30.974 > 22 23 P 0.57750819753382 0.08287158792585 0.20656871779441 30.974 > 23 24 P 0.42249180246618 0.58287158792585 0.79343128220559 30.974 > 24 *25 P 0.06417483730091 0.58011192851550 0.57252620544893 30.974 > 25 26 P 0.93582516269908 0.08011192851550 0.42747379455107 30.974 > 26 27 P 0.43582516269909 0.41988807148450 0.07252620544893 30.974 > 27 28 P 0.56417483730092 0.91988807148450 0.92747379455107 30.974 > 28 29 P 0.93582516269908 0.41988807148450 0.42747379455107 30.974 > 29 30 P 0.06417483730091 0.91988807148450 0.57252620544893 30.974 > 30 31 P 0.56417483730092 0.58011192851550 0.92747379455107 30.974 > 31 32 P 0.43582516269909 0.08011192851550 0.07252620544893 30.974 > 32 *33 P 0.32619054949523 0.57532063806757 0.15435686663570 30.974 > 33 34 P 0.67380945050477 0.07532063806757 0.84564313336430 30.974 > 34 35 P 0.17380945050477 0.42467936193243 0.65435686663570 30.974 > 35 36 P 0.82619054949523 0.92467936193243 0.34564313336430 30.974 > 36 37 P 0.67380945050477 0.42467936193243 0.84564313336430 30.974 > 37 38 P 0.32619054949523 0.92467936193243 0.15435686663570 30.974 > 38 39 P 0.82619054949523 0.57532063806757 0.34564313336430 30.974 > 39 40 P 0.17380945050477 0.07532063806757 0.65435686663570 30.974 > 40 *41 P 0.36339638469718 0.54147760343314 0.35680297809874 30.974 > 41 42 P 0.63660361530282 0.04147760343314 0.64319702190126 30.974 > 42 43 P 0.13660361530282 0.45852239656686 0.85680297809874 30.974 > 43 44 P 0.86339638469718 0.95852239656686 0.14319702190126 30.974 > 44 45 P 0.63660361530282 0.45852239656686 0.64319702190126 30.974 > 45 46 P 0.36339638469718 0.95852239656686 0.35680297809874 30.974 > 46 47 P 0.86339638469718 0.54147760343314 0.14319702190126 30.974 > 47 48 P 0.13660361530282 0.04147760343314 0.85680297809874 30.974 > 48 *49 P 0.06405816568938 0.75000000000000 0.28071407411432 30.974 > 49 50 P 0.93594183431062 0.25000000000000 0.71928592588568 30.974 > 50 51 P 0.43594183431062 0.25000000000000 0.78071407411432 30.974 > 51 52 P 0.56405816568938 0.75000000000000 0.21928592588568 30.974 > 52 *53 P 0.16277115706842 0.75000000000000 0.64290837227178 30.974 > 53 54 P 0.83722884293158 0.25000000000000 0.35709162772822 30.974 > 54 55 P 0.33722884293158 0.25000000000000 0.14290837227178 30.974 > 55 56 P 0.66277115706842 0.75000000000000 0.85709162772822 30.974 > 56 *57 Sn 0.17083794162018 0.75000000000000 0.90042438824653 118.710 > 57 58 Sn 0.82916205837982 0.25000000000000 0.09957561175347 118.710 > 58 59 Sn 0.32916205837982 0.25000000000000 0.40042438824652 118.710 > 59 60 Sn 0.67083794162018 0.75000000000000 0.59957561175347 118.710 > 60 *61 Hg 0.81277734732968 0.75000000000000 0.01456218241983 200.590 > 61 62 Hg 0.18722265267032 0.25000000000000 0.98543781758017 200.590 > 62 63 Hg 0.68722265267032 0.25000000000000 0.51456218241983 200.590 > 63 64 Hg 0.31277734732968 0.75000000000000 0.48543781758017 200.590 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.633110719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 19.675628259999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.430992780000000 Atomic positions (fractional): *1 P 0.96467909982084 0.37500000000000 0.83748819468660 30.974 > 1 2 P 0.96467909982084 0.87500000000000 0.83748819468660 30.974 > 1 3 P 0.03532090017916 0.12500000000000 0.16251180531340 30.974 > 2 4 P 0.03532090017916 0.62500000000000 0.16251180531340 30.974 > 2 5 P 0.53532090017916 0.12500000000000 0.33748819468660 30.974 > 3 6 P 0.53532090017916 0.62500000000000 0.33748819468660 30.974 > 3 7 P 0.46467909982084 0.37500000000000 0.66251180531340 30.974 > 4 8 P 0.46467909982084 0.87500000000000 0.66251180531340 30.974 > 4 *9 P 0.92335805292864 0.37500000000000 0.40991683025105 30.974 > 5 10 P 0.92335805292864 0.87500000000000 0.40991683025105 30.974 > 5 11 P 0.07664194707136 0.12500000000000 0.59008316974895 30.974 > 6 12 P 0.07664194707136 0.62500000000000 0.59008316974895 30.974 > 6 13 P 0.57664194707136 0.12500000000000 0.90991683025105 30.974 > 7 14 P 0.57664194707136 0.62500000000000 0.90991683025105 30.974 > 7 15 P 0.42335805292864 0.37500000000000 0.09008316974895 30.974 > 8 16 P 0.42335805292864 0.87500000000000 0.09008316974895 30.974 > 8 *17 P 0.03516644235068 0.28790904871240 0.15070720423724 30.974 > 9 18 P 0.03516644235068 0.78790904871240 0.15070720423724 30.974 > 9 19 P 0.96483355764932 0.03790904871240 0.84929279576276 30.974 > 10 20 P 0.96483355764932 0.53790904871240 0.84929279576276 30.974 > 10 21 P 0.46483355764932 0.21209095128760 0.65070720423724 30.974 > 11 22 P 0.46483355764932 0.71209095128760 0.65070720423724 30.974 > 11 23 P 0.53516644235068 0.46209095128760 0.34929279576276 30.974 > 12 24 P 0.53516644235068 0.96209095128760 0.34929279576276 30.974 > 12 25 P 0.96483355764932 0.21209095128760 0.84929279576276 30.974 > 13 26 P 0.96483355764932 0.71209095128760 0.84929279576276 30.974 > 13 27 P 0.03516644235068 0.46209095128760 0.15070720423724 30.974 > 14 28 P 0.03516644235068 0.96209095128760 0.15070720423724 30.974 > 14 29 P 0.53516644235068 0.28790904871240 0.34929279576276 30.974 > 15 30 P 0.53516644235068 0.78790904871240 0.34929279576276 30.974 > 15 31 P 0.46483355764932 0.03790904871240 0.65070720423724 30.974 > 16 32 P 0.46483355764932 0.53790904871240 0.65070720423724 30.974 > 16 *33 P 0.07750819753382 0.04143579396293 0.29343128220559 30.974 > 17 34 P 0.07750819753382 0.54143579396293 0.29343128220559 30.974 > 17 35 P 0.92249180246618 0.29143579396293 0.70656871779441 30.974 > 18 36 P 0.92249180246618 0.79143579396293 0.70656871779441 30.974 > 18 37 P 0.42249180246618 0.45856420603707 0.79343128220559 30.974 > 19 38 P 0.42249180246618 0.95856420603707 0.79343128220559 30.974 > 19 39 P 0.57750819753382 0.20856420603707 0.20656871779441 30.974 > 20 40 P 0.57750819753382 0.70856420603707 0.20656871779441 30.974 > 20 41 P 0.92249180246618 0.45856420603707 0.70656871779441 30.974 > 21 42 P 0.92249180246618 0.95856420603707 0.70656871779441 30.974 > 21 43 P 0.07750819753382 0.20856420603707 0.29343128220559 30.974 > 22 44 P 0.07750819753382 0.70856420603707 0.29343128220559 30.974 > 22 45 P 0.57750819753382 0.04143579396293 0.20656871779441 30.974 > 23 46 P 0.57750819753382 0.54143579396293 0.20656871779441 30.974 > 23 47 P 0.42249180246618 0.29143579396293 0.79343128220559 30.974 > 24 48 P 0.42249180246618 0.79143579396293 0.79343128220559 30.974 > 24 *49 P 0.06417483730091 0.29005596425775 0.57252620544893 30.974 > 25 50 P 0.06417483730091 0.79005596425775 0.57252620544893 30.974 > 25 51 P 0.93582516269908 0.04005596425775 0.42747379455107 30.974 > 26 52 P 0.93582516269908 0.54005596425775 0.42747379455107 30.974 > 26 53 P 0.43582516269909 0.20994403574225 0.07252620544893 30.974 > 27 54 P 0.43582516269909 0.70994403574225 0.07252620544893 30.974 > 27 55 P 0.56417483730092 0.45994403574225 0.92747379455107 30.974 > 28 56 P 0.56417483730092 0.95994403574225 0.92747379455107 30.974 > 28 57 P 0.93582516269908 0.20994403574225 0.42747379455107 30.974 > 29 58 P 0.93582516269908 0.70994403574225 0.42747379455107 30.974 > 29 59 P 0.06417483730091 0.45994403574225 0.57252620544893 30.974 > 30 60 P 0.06417483730091 0.95994403574225 0.57252620544893 30.974 > 30 61 P 0.56417483730092 0.29005596425775 0.92747379455107 30.974 > 31 62 P 0.56417483730092 0.79005596425775 0.92747379455107 30.974 > 31 63 P 0.43582516269909 0.04005596425775 0.07252620544893 30.974 > 32 64 P 0.43582516269909 0.54005596425775 0.07252620544893 30.974 > 32 *65 P 0.32619054949523 0.28766031903378 0.15435686663570 30.974 > 33 66 P 0.32619054949523 0.78766031903378 0.15435686663570 30.974 > 33 67 P 0.67380945050477 0.03766031903378 0.84564313336430 30.974 > 34 68 P 0.67380945050477 0.53766031903378 0.84564313336430 30.974 > 34 69 P 0.17380945050477 0.21233968096622 0.65435686663570 30.974 > 35 70 P 0.17380945050477 0.71233968096622 0.65435686663570 30.974 > 35 71 P 0.82619054949523 0.46233968096622 0.34564313336430 30.974 > 36 72 P 0.82619054949523 0.96233968096622 0.34564313336430 30.974 > 36 73 P 0.67380945050477 0.21233968096622 0.84564313336430 30.974 > 37 74 P 0.67380945050477 0.71233968096622 0.84564313336430 30.974 > 37 75 P 0.32619054949523 0.46233968096622 0.15435686663570 30.974 > 38 76 P 0.32619054949523 0.96233968096622 0.15435686663570 30.974 > 38 77 P 0.82619054949523 0.28766031903378 0.34564313336430 30.974 > 39 78 P 0.82619054949523 0.78766031903378 0.34564313336430 30.974 > 39 79 P 0.17380945050477 0.03766031903378 0.65435686663570 30.974 > 40 80 P 0.17380945050477 0.53766031903378 0.65435686663570 30.974 > 40 *81 P 0.36339638469718 0.27073880171657 0.35680297809874 30.974 > 41 82 P 0.36339638469718 0.77073880171657 0.35680297809874 30.974 > 41 83 P 0.63660361530282 0.02073880171657 0.64319702190126 30.974 > 42 84 P 0.63660361530282 0.52073880171657 0.64319702190126 30.974 > 42 85 P 0.13660361530282 0.22926119828343 0.85680297809874 30.974 > 43 86 P 0.13660361530282 0.72926119828343 0.85680297809874 30.974 > 43 87 P 0.86339638469718 0.47926119828343 0.14319702190126 30.974 > 44 88 P 0.86339638469718 0.97926119828343 0.14319702190126 30.974 > 44 89 P 0.63660361530282 0.22926119828343 0.64319702190126 30.974 > 45 90 P 0.63660361530282 0.72926119828343 0.64319702190126 30.974 > 45 91 P 0.36339638469718 0.47926119828343 0.35680297809874 30.974 > 46 92 P 0.36339638469718 0.97926119828343 0.35680297809874 30.974 > 46 93 P 0.86339638469718 0.27073880171657 0.14319702190126 30.974 > 47 94 P 0.86339638469718 0.77073880171657 0.14319702190126 30.974 > 47 95 P 0.13660361530282 0.02073880171657 0.85680297809874 30.974 > 48 96 P 0.13660361530282 0.52073880171657 0.85680297809874 30.974 > 48 *97 P 0.06405816568938 0.37500000000000 0.28071407411432 30.974 > 49 98 P 0.06405816568938 0.87500000000000 0.28071407411432 30.974 > 49 99 P 0.93594183431062 0.12500000000000 0.71928592588568 30.974 > 50 100 P 0.93594183431062 0.62500000000000 0.71928592588568 30.974 > 50 101 P 0.43594183431062 0.12500000000000 0.78071407411432 30.974 > 51 102 P 0.43594183431062 0.62500000000000 0.78071407411432 30.974 > 51 103 P 0.56405816568938 0.37500000000000 0.21928592588568 30.974 > 52 104 P 0.56405816568938 0.87500000000000 0.21928592588568 30.974 > 52 *105 P 0.16277115706842 0.37500000000000 0.64290837227178 30.974 > 53 106 P 0.16277115706842 0.87500000000000 0.64290837227178 30.974 > 53 107 P 0.83722884293158 0.12500000000000 0.35709162772822 30.974 > 54 108 P 0.83722884293158 0.62500000000000 0.35709162772822 30.974 > 54 109 P 0.33722884293158 0.12500000000000 0.14290837227178 30.974 > 55 110 P 0.33722884293158 0.62500000000000 0.14290837227178 30.974 > 55 111 P 0.66277115706842 0.37500000000000 0.85709162772822 30.974 > 56 112 P 0.66277115706842 0.87500000000000 0.85709162772822 30.974 > 56 *113 Sn 0.17083794162018 0.37500000000000 0.90042438824653 118.710 > 57 114 Sn 0.17083794162018 0.87500000000000 0.90042438824653 118.710 > 57 115 Sn 0.82916205837982 0.12500000000000 0.09957561175347 118.710 > 58 116 Sn 0.82916205837982 0.62500000000000 0.09957561175347 118.710 > 58 117 Sn 0.32916205837982 0.12500000000000 0.40042438824652 118.710 > 59 118 Sn 0.32916205837982 0.62500000000000 0.40042438824652 118.710 > 59 119 Sn 0.67083794162018 0.37500000000000 0.59957561175347 118.710 > 60 120 Sn 0.67083794162018 0.87500000000000 0.59957561175347 118.710 > 60 *121 Hg 0.81277734732968 0.37500000000000 0.01456218241983 200.590 > 61 122 Hg 0.81277734732968 0.87500000000000 0.01456218241983 200.590 > 61 123 Hg 0.18722265267032 0.12500000000000 0.98543781758017 200.590 > 62 124 Hg 0.18722265267032 0.62500000000000 0.98543781758017 200.590 > 62 125 Hg 0.68722265267032 0.12500000000000 0.51456218241983 200.590 > 63 126 Hg 0.68722265267032 0.62500000000000 0.51456218241983 200.590 > 63 127 Hg 0.31277734732968 0.37500000000000 0.48543781758017 200.590 > 64 128 Hg 0.31277734732968 0.87500000000000 0.48543781758017 200.590 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.6863737 0.0000000 0.0000000 0.0000000 17.8130856 0.0000000 0.0000000 0.0000000 15.1320470 -------------------------- Born effective charges -------------------------- 1 P -1.5483309 0.0000000 -0.2893003 0.0000000 -0.9074112 0.0000000 -0.3277692 0.0000000 -1.4046473 2 P -1.5483309 0.0000000 -0.2893003 0.0000000 -0.9074112 0.0000000 -0.3277692 0.0000000 -1.4046473 3 P -1.5483309 0.0000000 0.2893003 0.0000000 -0.9074112 0.0000000 0.3277692 0.0000000 -1.4046473 4 P -1.5483309 0.0000000 0.2893003 0.0000000 -0.9074112 0.0000000 0.3277692 0.0000000 -1.4046473 5 P -0.1582102 0.0000000 0.1660385 0.0000000 0.0631587 0.0000000 0.1521023 0.0000000 0.2586676 6 P -0.1582102 0.0000000 0.1660385 0.0000000 0.0631587 0.0000000 0.1521023 0.0000000 0.2586676 7 P -0.1582102 0.0000000 -0.1660385 0.0000000 0.0631587 0.0000000 -0.1521023 0.0000000 0.2586676 8 P -0.1582102 0.0000000 -0.1660385 0.0000000 0.0631587 0.0000000 -0.1521023 0.0000000 0.2586676 9 P 0.2017471 0.0099580 -0.2451098 0.2313401 -0.4054371 0.0203292 0.0310708 0.4263442 -0.3352567 10 P 0.2017471 -0.0099580 -0.2451098 -0.2313401 -0.4054371 -0.0203292 0.0310708 -0.4263442 -0.3352567 11 P 0.2017471 0.0099580 0.2451098 0.2313401 -0.4054371 -0.0203292 -0.0310708 -0.4263442 -0.3352567 12 P 0.2017471 -0.0099580 0.2451098 -0.2313401 -0.4054371 0.0203292 -0.0310708 0.4263442 -0.3352567 13 P 0.2017471 0.0099580 -0.2451098 0.2313401 -0.4054371 0.0203292 0.0310708 0.4263442 -0.3352567 14 P 0.2017471 -0.0099580 -0.2451098 -0.2313401 -0.4054371 -0.0203292 0.0310708 -0.4263442 -0.3352567 15 P 0.2017471 0.0099580 0.2451098 0.2313401 -0.4054371 -0.0203292 -0.0310708 -0.4263442 -0.3352567 16 P 0.2017471 -0.0099580 0.2451098 -0.2313401 -0.4054371 0.0203292 -0.0310708 0.4263442 -0.3352567 17 P -0.7704588 -0.0059429 0.0599404 0.1701491 0.1685317 -0.3853927 0.1353448 -0.4075661 0.1798280 18 P -0.7704588 0.0059429 0.0599404 -0.1701491 0.1685317 0.3853927 0.1353448 0.4075661 0.1798280 19 P -0.7704588 -0.0059429 -0.0599404 0.1701491 0.1685317 0.3853927 -0.1353448 0.4075661 0.1798280 20 P -0.7704588 0.0059429 -0.0599404 -0.1701491 0.1685317 -0.3853927 -0.1353448 -0.4075661 0.1798280 21 P -0.7704588 -0.0059429 0.0599404 0.1701491 0.1685317 -0.3853927 0.1353448 -0.4075661 0.1798280 22 P -0.7704588 0.0059429 0.0599404 -0.1701491 0.1685317 0.3853927 0.1353448 0.4075661 0.1798280 23 P -0.7704588 -0.0059429 -0.0599404 0.1701491 0.1685317 0.3853927 -0.1353448 0.4075661 0.1798280 24 P -0.7704588 0.0059429 -0.0599404 -0.1701491 0.1685317 -0.3853927 -0.1353448 -0.4075661 0.1798280 25 P -0.0281631 0.6226080 0.7513873 0.6179685 0.7162884 0.3400971 0.2669067 0.0803847 -0.2408679 26 P -0.0281631 -0.6226080 0.7513873 -0.6179685 0.7162884 -0.3400971 0.2669067 -0.0803847 -0.2408679 27 P -0.0281631 0.6226080 -0.7513873 0.6179685 0.7162884 -0.3400971 -0.2669067 -0.0803847 -0.2408679 28 P -0.0281631 -0.6226080 -0.7513873 -0.6179685 0.7162884 0.3400971 -0.2669067 0.0803847 -0.2408679 29 P -0.0281631 0.6226080 0.7513873 0.6179685 0.7162884 0.3400971 0.2669067 0.0803847 -0.2408679 30 P -0.0281631 -0.6226080 0.7513873 -0.6179685 0.7162884 -0.3400971 0.2669067 -0.0803847 -0.2408679 31 P -0.0281631 0.6226080 -0.7513873 0.6179685 0.7162884 -0.3400971 -0.2669067 -0.0803847 -0.2408679 32 P -0.0281631 -0.6226080 -0.7513873 -0.6179685 0.7162884 0.3400971 -0.2669067 0.0803847 -0.2408679 33 P 0.1486998 0.1206549 0.1584376 -0.0098231 -0.3647163 0.0550501 0.2809869 -0.1640922 0.0103112 34 P 0.1486998 -0.1206549 0.1584376 0.0098231 -0.3647163 -0.0550501 0.2809869 0.1640922 0.0103112 35 P 0.1486998 0.1206549 -0.1584376 -0.0098231 -0.3647163 -0.0550501 -0.2809869 0.1640922 0.0103112 36 P 0.1486998 -0.1206549 -0.1584376 0.0098231 -0.3647163 0.0550501 -0.2809869 -0.1640922 0.0103112 37 P 0.1486998 0.1206549 0.1584376 -0.0098231 -0.3647163 0.0550501 0.2809869 -0.1640922 0.0103112 38 P 0.1486998 -0.1206549 0.1584376 0.0098231 -0.3647163 -0.0550501 0.2809869 0.1640922 0.0103112 39 P 0.1486998 0.1206549 -0.1584376 -0.0098231 -0.3647163 -0.0550501 -0.2809869 0.1640922 0.0103112 40 P 0.1486998 -0.1206549 -0.1584376 0.0098231 -0.3647163 0.0550501 -0.2809869 -0.1640922 0.0103112 41 P -0.6797169 -0.0771137 0.1446984 -0.2388676 -2.8378488 -0.3731054 0.0700396 0.2526780 -0.8009054 42 P -0.6797169 0.0771137 0.1446984 0.2388676 -2.8378488 0.3731054 0.0700396 -0.2526780 -0.8009054 43 P -0.6797169 -0.0771137 -0.1446984 -0.2388676 -2.8378488 0.3731054 -0.0700396 -0.2526780 -0.8009054 44 P -0.6797169 0.0771137 -0.1446984 0.2388676 -2.8378488 -0.3731054 -0.0700396 0.2526780 -0.8009054 45 P -0.6797169 -0.0771137 0.1446984 -0.2388676 -2.8378488 -0.3731054 0.0700396 0.2526780 -0.8009054 46 P -0.6797169 0.0771137 0.1446984 0.2388676 -2.8378488 0.3731054 0.0700396 -0.2526780 -0.8009054 47 P -0.6797169 -0.0771137 -0.1446984 -0.2388676 -2.8378488 0.3731054 -0.0700396 -0.2526780 -0.8009054 48 P -0.6797169 0.0771137 -0.1446984 0.2388676 -2.8378488 -0.3731054 -0.0700396 0.2526780 -0.8009054 49 P -0.2153661 0.0000000 0.2026653 0.0000000 -0.0997376 0.0000000 0.1276326 0.0000000 0.1833999 50 P -0.2153661 0.0000000 0.2026653 0.0000000 -0.0997376 0.0000000 0.1276326 0.0000000 0.1833999 51 P -0.2153661 0.0000000 -0.2026653 0.0000000 -0.0997376 0.0000000 -0.1276326 0.0000000 0.1833999 52 P -0.2153661 0.0000000 -0.2026653 0.0000000 -0.0997376 0.0000000 -0.1276326 0.0000000 0.1833999 53 P -0.6981002 0.0000000 -0.8508289 0.0000000 -0.7299946 0.0000000 -0.7364998 0.0000000 -2.3118655 54 P -0.6981002 0.0000000 -0.8508289 0.0000000 -0.7299946 0.0000000 -0.7364998 0.0000000 -2.3118655 55 P -0.6981002 0.0000000 0.8508289 0.0000000 -0.7299946 0.0000000 0.7364998 0.0000000 -2.3118655 56 P -0.6981002 0.0000000 0.8508289 0.0000000 -0.7299946 0.0000000 0.7364998 0.0000000 -2.3118655 57 Sn 2.2867705 0.0000000 0.5047354 0.0000000 5.0506898 0.0000000 0.2148804 0.0000000 2.9027860 58 Sn 2.2867705 0.0000000 0.5047354 0.0000000 5.0506898 0.0000000 0.2148804 0.0000000 2.9027860 59 Sn 2.2867705 0.0000000 -0.5047354 0.0000000 5.0506898 0.0000000 -0.2148804 0.0000000 2.9027860 60 Sn 2.2867705 0.0000000 -0.5047354 0.0000000 5.0506898 0.0000000 -0.2148804 0.0000000 2.9027860 61 Hg 2.5890211 0.0000000 0.2352163 0.0000000 2.0696588 0.0000000 0.0306325 0.0000000 2.7454410 62 Hg 2.5890211 0.0000000 0.2352163 0.0000000 2.0696588 0.0000000 0.0306325 0.0000000 2.7454410 63 Hg 2.5890211 0.0000000 -0.2352163 0.0000000 2.0696588 0.0000000 -0.0306325 0.0000000 2.7454410 64 Hg 2.5890211 0.0000000 -0.2352163 0.0000000 2.0696588 0.0000000 -0.0306325 0.0000000 2.7454410 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4788 Number of blocks in projector: 4788 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: 1096 Use submatrix version of eigh solver. (1) Block: 500 / 1096 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1096 / 1096 (2) Block: 250 / 596 (2) 236 eigenvectors found. (2) Block: 500 / 596 (2) 228 eigenvectors found. (2) Block: 596 / 596 (2) 78 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 574 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 952 Use submatrix version of eigh solver. (1) Block: 500 / 952 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 952 / 952 (1) 442 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 952 Use submatrix version of eigh solver. (1) Block: 500 / 952 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 952 / 952 (1) 442 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 596 Use submatrix version of eigh solver. (1) Block: 596 / 596 (2) Block: 250 / 596 (2) 239 eigenvectors found. (2) Block: 500 / 596 (2) 241 eigenvectors found. (2) Block: 596 / 596 (2) 87 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 585 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 596 Use submatrix version of eigh solver. (1) Block: 596 / 596 (2) Block: 250 / 596 (2) 239 eigenvectors found. (2) Block: 500 / 596 (2) 241 eigenvectors found. (2) Block: 596 / 596 (2) 87 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 585 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 596 Use submatrix version of eigh solver. (1) Block: 596 / 596 (2) Block: 250 / 596 (2) 239 eigenvectors found. (2) Block: 500 / 596 (2) 241 eigenvectors found. (2) Block: 596 / 596 (2) 87 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 585 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4788, 4713), data: False |-- (596, 585), data: False |-- (596, 585), data: False |-- (596, 18), data: (596, 29) @ (29, 18) |-- (96, 87), data: True |-- (250, 241), data: True |-- (250, 239), data: True |-- (596, 585), data: False |-- (596, 585), data: False |-- (596, 18), data: (596, 29) @ (29, 18) |-- (96, 87), data: True |-- (250, 241), data: True |-- (250, 239), data: True |-- (596, 585), data: False |-- (596, 585), data: False |-- (596, 18), data: (596, 29) @ (29, 18) |-- (96, 87), data: True |-- (250, 241), data: True |-- (250, 239), data: True |-- (952, 942), data: False |-- (952, 10), data: (952, 20) @ (20, 10) |-- (452, 442), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (952, 942), data: False |-- (952, 10), data: (952, 20) @ (20, 10) |-- (452, 442), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (1096, 1074), data: False |-- (1096, 22), data: (1096, 44) @ (44, 22) |-- (596, 574), data: False |-- (596, 32), data: (596, 54) @ (54, 32) |-- (96, 78), data: True |-- (250, 228), data: True |-- (250, 236), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 232), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.280 Solver_block: 200 / 960 - Time: 1.116 Solver_block: 300 / 960 - Time: 1.116 Solver_block: 400 / 960 - Time: 1.117 Solver_block: 500 / 960 - Time: 1.120 Solver_block: 600 / 960 - Time: 1.117 Solver_block: 700 / 960 - Time: 1.116 Solver_block: 800 / 960 - Time: 1.117 Solver_block: 900 / 960 - Time: 1.119 Solver_block: 960 / 960 - Time: 0.766 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.312 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4788 Number of blocks in projector: 4788 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: 1096 Use submatrix version of eigh solver. (1) Block: 500 / 1096 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1096 / 1096 (2) Block: 250 / 596 (2) 236 eigenvectors found. (2) Block: 500 / 596 (2) 228 eigenvectors found. (2) Block: 596 / 596 (2) 78 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 574 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 952 Use submatrix version of eigh solver. (1) Block: 500 / 952 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 952 / 952 (1) 442 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 952 Use submatrix version of eigh solver. (1) Block: 500 / 952 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 952 / 952 (1) 442 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 596 Use submatrix version of eigh solver. (1) Block: 596 / 596 (2) Block: 250 / 596 (2) 239 eigenvectors found. (2) Block: 500 / 596 (2) 241 eigenvectors found. (2) Block: 596 / 596 (2) 87 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 585 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 596 Use submatrix version of eigh solver. (1) Block: 596 / 596 (2) Block: 250 / 596 (2) 239 eigenvectors found. (2) Block: 500 / 596 (2) 241 eigenvectors found. (2) Block: 596 / 596 (2) 87 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 585 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 596 Use submatrix version of eigh solver. (1) Block: 596 / 596 (2) Block: 250 / 596 (2) 239 eigenvectors found. (2) Block: 500 / 596 (2) 241 eigenvectors found. (2) Block: 596 / 596 (2) 87 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 585 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4788, 4713), data: False |-- (596, 585), data: False |-- (596, 585), data: False |-- (596, 18), data: (596, 29) @ (29, 18) |-- (96, 87), data: True |-- (250, 241), data: True |-- (250, 239), data: True |-- (596, 585), data: False |-- (596, 585), data: False |-- (596, 18), data: (596, 29) @ (29, 18) |-- (96, 87), data: True |-- (250, 241), data: True |-- (250, 239), data: True |-- (596, 585), data: False |-- (596, 585), data: False |-- (596, 18), data: (596, 29) @ (29, 18) |-- (96, 87), data: True |-- (250, 241), data: True |-- (250, 239), data: True |-- (952, 942), data: False |-- (952, 10), data: (952, 20) @ (20, 10) |-- (452, 442), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (952, 942), data: False |-- (952, 10), data: (952, 20) @ (20, 10) |-- (452, 442), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (1096, 1074), data: False |-- (1096, 22), data: (1096, 44) @ (44, 22) |-- (596, 574), data: False |-- (596, 32), data: (596, 54) @ (54, 32) |-- (96, 78), data: True |-- (250, 228), data: True |-- (250, 236), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 232), data: True |-- (250, 228), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 02:02:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:02:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.633110719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.837814129999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.430992780000000 Atomic positions (fractional): 1 P 0.96467909982084 0.75000000000000 0.83748819468660 30.974 2 P 0.03532090017916 0.25000000000000 0.16251180531340 30.974 3 P 0.53532090017916 0.25000000000000 0.33748819468660 30.974 4 P 0.46467909982084 0.75000000000000 0.66251180531340 30.974 5 P 0.92335805292864 0.75000000000000 0.40991683025105 30.974 6 P 0.07664194707136 0.25000000000000 0.59008316974895 30.974 7 P 0.57664194707136 0.25000000000000 0.90991683025105 30.974 8 P 0.42335805292864 0.75000000000000 0.09008316974895 30.974 9 P 0.03516644235068 0.57581809742479 0.15070720423724 30.974 10 P 0.96483355764932 0.07581809742479 0.84929279576276 30.974 11 P 0.46483355764932 0.42418190257521 0.65070720423724 30.974 12 P 0.53516644235068 0.92418190257521 0.34929279576276 30.974 13 P 0.96483355764932 0.42418190257521 0.84929279576276 30.974 14 P 0.03516644235068 0.92418190257521 0.15070720423724 30.974 15 P 0.53516644235068 0.57581809742479 0.34929279576276 30.974 16 P 0.46483355764932 0.07581809742479 0.65070720423724 30.974 17 P 0.07750819753382 0.08287158792585 0.29343128220559 30.974 18 P 0.92249180246618 0.58287158792585 0.70656871779441 30.974 19 P 0.42249180246618 0.91712841207415 0.79343128220559 30.974 20 P 0.57750819753382 0.41712841207415 0.20656871779441 30.974 21 P 0.92249180246618 0.91712841207415 0.70656871779441 30.974 22 P 0.07750819753382 0.41712841207415 0.29343128220559 30.974 23 P 0.57750819753382 0.08287158792585 0.20656871779441 30.974 24 P 0.42249180246618 0.58287158792585 0.79343128220559 30.974 25 P 0.06417483730091 0.58011192851550 0.57252620544893 30.974 26 P 0.93582516269908 0.08011192851550 0.42747379455107 30.974 27 P 0.43582516269909 0.41988807148450 0.07252620544893 30.974 28 P 0.56417483730092 0.91988807148450 0.92747379455107 30.974 29 P 0.93582516269908 0.41988807148450 0.42747379455107 30.974 30 P 0.06417483730091 0.91988807148450 0.57252620544893 30.974 31 P 0.56417483730092 0.58011192851550 0.92747379455107 30.974 32 P 0.43582516269909 0.08011192851550 0.07252620544893 30.974 33 P 0.32619054949523 0.57532063806757 0.15435686663570 30.974 34 P 0.67380945050477 0.07532063806757 0.84564313336430 30.974 35 P 0.17380945050477 0.42467936193243 0.65435686663570 30.974 36 P 0.82619054949523 0.92467936193243 0.34564313336430 30.974 37 P 0.67380945050477 0.42467936193243 0.84564313336430 30.974 38 P 0.32619054949523 0.92467936193243 0.15435686663570 30.974 39 P 0.82619054949523 0.57532063806757 0.34564313336430 30.974 40 P 0.17380945050477 0.07532063806757 0.65435686663570 30.974 41 P 0.36339638469718 0.54147760343314 0.35680297809874 30.974 42 P 0.63660361530282 0.04147760343314 0.64319702190126 30.974 43 P 0.13660361530282 0.45852239656686 0.85680297809874 30.974 44 P 0.86339638469718 0.95852239656686 0.14319702190126 30.974 45 P 0.63660361530282 0.45852239656686 0.64319702190126 30.974 46 P 0.36339638469718 0.95852239656686 0.35680297809874 30.974 47 P 0.86339638469718 0.54147760343314 0.14319702190126 30.974 48 P 0.13660361530282 0.04147760343314 0.85680297809874 30.974 49 P 0.06405816568938 0.75000000000000 0.28071407411432 30.974 50 P 0.93594183431062 0.25000000000000 0.71928592588568 30.974 51 P 0.43594183431062 0.25000000000000 0.78071407411432 30.974 52 P 0.56405816568938 0.75000000000000 0.21928592588568 30.974 53 P 0.16277115706842 0.75000000000000 0.64290837227178 30.974 54 P 0.83722884293158 0.25000000000000 0.35709162772822 30.974 55 P 0.33722884293158 0.25000000000000 0.14290837227178 30.974 56 P 0.66277115706842 0.75000000000000 0.85709162772822 30.974 57 Sn 0.17083794162018 0.75000000000000 0.90042438824653 118.710 58 Sn 0.82916205837982 0.25000000000000 0.09957561175347 118.710 59 Sn 0.32916205837982 0.25000000000000 0.40042438824652 118.710 60 Sn 0.67083794162018 0.75000000000000 0.59957561175347 118.710 61 Hg 0.81277734732968 0.75000000000000 0.01456218241983 200.590 62 Hg 0.18722265267032 0.25000000000000 0.98543781758017 200.590 63 Hg 0.68722265267032 0.25000000000000 0.51456218241983 200.590 64 Hg 0.31277734732968 0.75000000000000 0.48543781758017 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.633110719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 19.675628259999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.430992780000000 Atomic positions (fractional): 1 P 0.96467909982084 0.37500000000000 0.83748819468660 30.974 > 1 2 P 0.96467909982084 0.87500000000000 0.83748819468660 30.974 > 1 3 P 0.03532090017916 0.12500000000000 0.16251180531340 30.974 > 3 4 P 0.03532090017916 0.62500000000000 0.16251180531340 30.974 > 3 5 P 0.53532090017916 0.12500000000000 0.33748819468660 30.974 > 5 6 P 0.53532090017916 0.62500000000000 0.33748819468660 30.974 > 5 7 P 0.46467909982084 0.37500000000000 0.66251180531340 30.974 > 7 8 P 0.46467909982084 0.87500000000000 0.66251180531340 30.974 > 7 9 P 0.92335805292864 0.37500000000000 0.40991683025105 30.974 > 9 10 P 0.92335805292864 0.87500000000000 0.40991683025105 30.974 > 9 11 P 0.07664194707136 0.12500000000000 0.59008316974895 30.974 > 11 12 P 0.07664194707136 0.62500000000000 0.59008316974895 30.974 > 11 13 P 0.57664194707136 0.12500000000000 0.90991683025105 30.974 > 13 14 P 0.57664194707136 0.62500000000000 0.90991683025105 30.974 > 13 15 P 0.42335805292864 0.37500000000000 0.09008316974895 30.974 > 15 16 P 0.42335805292864 0.87500000000000 0.09008316974895 30.974 > 15 17 P 0.03516644235068 0.28790904871240 0.15070720423724 30.974 > 17 18 P 0.03516644235068 0.78790904871240 0.15070720423724 30.974 > 17 19 P 0.96483355764932 0.03790904871240 0.84929279576276 30.974 > 19 20 P 0.96483355764932 0.53790904871240 0.84929279576276 30.974 > 19 21 P 0.46483355764932 0.21209095128760 0.65070720423724 30.974 > 21 22 P 0.46483355764932 0.71209095128760 0.65070720423724 30.974 > 21 23 P 0.53516644235068 0.46209095128760 0.34929279576276 30.974 > 23 24 P 0.53516644235068 0.96209095128760 0.34929279576276 30.974 > 23 25 P 0.96483355764932 0.21209095128760 0.84929279576276 30.974 > 25 26 P 0.96483355764932 0.71209095128760 0.84929279576276 30.974 > 25 27 P 0.03516644235068 0.46209095128760 0.15070720423724 30.974 > 27 28 P 0.03516644235068 0.96209095128760 0.15070720423724 30.974 > 27 29 P 0.53516644235068 0.28790904871240 0.34929279576276 30.974 > 29 30 P 0.53516644235068 0.78790904871240 0.34929279576276 30.974 > 29 31 P 0.46483355764932 0.03790904871240 0.65070720423724 30.974 > 31 32 P 0.46483355764932 0.53790904871240 0.65070720423724 30.974 > 31 33 P 0.07750819753382 0.04143579396293 0.29343128220559 30.974 > 33 34 P 0.07750819753382 0.54143579396293 0.29343128220559 30.974 > 33 35 P 0.92249180246618 0.29143579396293 0.70656871779441 30.974 > 35 36 P 0.92249180246618 0.79143579396293 0.70656871779441 30.974 > 35 37 P 0.42249180246618 0.45856420603707 0.79343128220559 30.974 > 37 38 P 0.42249180246618 0.95856420603707 0.79343128220559 30.974 > 37 39 P 0.57750819753382 0.20856420603707 0.20656871779441 30.974 > 39 40 P 0.57750819753382 0.70856420603707 0.20656871779441 30.974 > 39 41 P 0.92249180246618 0.45856420603707 0.70656871779441 30.974 > 41 42 P 0.92249180246618 0.95856420603707 0.70656871779441 30.974 > 41 43 P 0.07750819753382 0.20856420603707 0.29343128220559 30.974 > 43 44 P 0.07750819753382 0.70856420603707 0.29343128220559 30.974 > 43 45 P 0.57750819753382 0.04143579396293 0.20656871779441 30.974 > 45 46 P 0.57750819753382 0.54143579396293 0.20656871779441 30.974 > 45 47 P 0.42249180246618 0.29143579396293 0.79343128220559 30.974 > 47 48 P 0.42249180246618 0.79143579396293 0.79343128220559 30.974 > 47 49 P 0.06417483730091 0.29005596425775 0.57252620544893 30.974 > 49 50 P 0.06417483730091 0.79005596425775 0.57252620544893 30.974 > 49 51 P 0.93582516269908 0.04005596425775 0.42747379455107 30.974 > 51 52 P 0.93582516269908 0.54005596425775 0.42747379455107 30.974 > 51 53 P 0.43582516269909 0.20994403574225 0.07252620544893 30.974 > 53 54 P 0.43582516269909 0.70994403574225 0.07252620544893 30.974 > 53 55 P 0.56417483730092 0.45994403574225 0.92747379455107 30.974 > 55 56 P 0.56417483730092 0.95994403574225 0.92747379455107 30.974 > 55 57 P 0.93582516269908 0.20994403574225 0.42747379455107 30.974 > 57 58 P 0.93582516269908 0.70994403574225 0.42747379455107 30.974 > 57 59 P 0.06417483730091 0.45994403574225 0.57252620544893 30.974 > 59 60 P 0.06417483730091 0.95994403574225 0.57252620544893 30.974 > 59 61 P 0.56417483730092 0.29005596425775 0.92747379455107 30.974 > 61 62 P 0.56417483730092 0.79005596425775 0.92747379455107 30.974 > 61 63 P 0.43582516269909 0.04005596425775 0.07252620544893 30.974 > 63 64 P 0.43582516269909 0.54005596425775 0.07252620544893 30.974 > 63 65 P 0.32619054949523 0.28766031903378 0.15435686663570 30.974 > 65 66 P 0.32619054949523 0.78766031903378 0.15435686663570 30.974 > 65 67 P 0.67380945050477 0.03766031903378 0.84564313336430 30.974 > 67 68 P 0.67380945050477 0.53766031903378 0.84564313336430 30.974 > 67 69 P 0.17380945050477 0.21233968096622 0.65435686663570 30.974 > 69 70 P 0.17380945050477 0.71233968096622 0.65435686663570 30.974 > 69 71 P 0.82619054949523 0.46233968096622 0.34564313336430 30.974 > 71 72 P 0.82619054949523 0.96233968096622 0.34564313336430 30.974 > 71 73 P 0.67380945050477 0.21233968096622 0.84564313336430 30.974 > 73 74 P 0.67380945050477 0.71233968096622 0.84564313336430 30.974 > 73 75 P 0.32619054949523 0.46233968096622 0.15435686663570 30.974 > 75 76 P 0.32619054949523 0.96233968096622 0.15435686663570 30.974 > 75 77 P 0.82619054949523 0.28766031903378 0.34564313336430 30.974 > 77 78 P 0.82619054949523 0.78766031903378 0.34564313336430 30.974 > 77 79 P 0.17380945050477 0.03766031903378 0.65435686663570 30.974 > 79 80 P 0.17380945050477 0.53766031903378 0.65435686663570 30.974 > 79 81 P 0.36339638469718 0.27073880171657 0.35680297809874 30.974 > 81 82 P 0.36339638469718 0.77073880171657 0.35680297809874 30.974 > 81 83 P 0.63660361530282 0.02073880171657 0.64319702190126 30.974 > 83 84 P 0.63660361530282 0.52073880171657 0.64319702190126 30.974 > 83 85 P 0.13660361530282 0.22926119828343 0.85680297809874 30.974 > 85 86 P 0.13660361530282 0.72926119828343 0.85680297809874 30.974 > 85 87 P 0.86339638469718 0.47926119828343 0.14319702190126 30.974 > 87 88 P 0.86339638469718 0.97926119828343 0.14319702190126 30.974 > 87 89 P 0.63660361530282 0.22926119828343 0.64319702190126 30.974 > 89 90 P 0.63660361530282 0.72926119828343 0.64319702190126 30.974 > 89 91 P 0.36339638469718 0.47926119828343 0.35680297809874 30.974 > 91 92 P 0.36339638469718 0.97926119828343 0.35680297809874 30.974 > 91 93 P 0.86339638469718 0.27073880171657 0.14319702190126 30.974 > 93 94 P 0.86339638469718 0.77073880171657 0.14319702190126 30.974 > 93 95 P 0.13660361530282 0.02073880171657 0.85680297809874 30.974 > 95 96 P 0.13660361530282 0.52073880171657 0.85680297809874 30.974 > 95 97 P 0.06405816568938 0.37500000000000 0.28071407411432 30.974 > 97 98 P 0.06405816568938 0.87500000000000 0.28071407411432 30.974 > 97 99 P 0.93594183431062 0.12500000000000 0.71928592588568 30.974 > 99 100 P 0.93594183431062 0.62500000000000 0.71928592588568 30.974 > 99 101 P 0.43594183431062 0.12500000000000 0.78071407411432 30.974 > 101 102 P 0.43594183431062 0.62500000000000 0.78071407411432 30.974 > 101 103 P 0.56405816568938 0.37500000000000 0.21928592588568 30.974 > 103 104 P 0.56405816568938 0.87500000000000 0.21928592588568 30.974 > 103 105 P 0.16277115706842 0.37500000000000 0.64290837227178 30.974 > 105 106 P 0.16277115706842 0.87500000000000 0.64290837227178 30.974 > 105 107 P 0.83722884293158 0.12500000000000 0.35709162772822 30.974 > 107 108 P 0.83722884293158 0.62500000000000 0.35709162772822 30.974 > 107 109 P 0.33722884293158 0.12500000000000 0.14290837227178 30.974 > 109 110 P 0.33722884293158 0.62500000000000 0.14290837227178 30.974 > 109 111 P 0.66277115706842 0.37500000000000 0.85709162772822 30.974 > 111 112 P 0.66277115706842 0.87500000000000 0.85709162772822 30.974 > 111 113 Sn 0.17083794162018 0.37500000000000 0.90042438824653 118.710 > 113 114 Sn 0.17083794162018 0.87500000000000 0.90042438824653 118.710 > 113 115 Sn 0.82916205837982 0.12500000000000 0.09957561175347 118.710 > 115 116 Sn 0.82916205837982 0.62500000000000 0.09957561175347 118.710 > 115 117 Sn 0.32916205837982 0.12500000000000 0.40042438824652 118.710 > 117 118 Sn 0.32916205837982 0.62500000000000 0.40042438824652 118.710 > 117 119 Sn 0.67083794162018 0.37500000000000 0.59957561175347 118.710 > 119 120 Sn 0.67083794162018 0.87500000000000 0.59957561175347 118.710 > 119 121 Hg 0.81277734732968 0.37500000000000 0.01456218241983 200.590 > 121 122 Hg 0.81277734732968 0.87500000000000 0.01456218241983 200.590 > 121 123 Hg 0.18722265267032 0.12500000000000 0.98543781758017 200.590 > 123 124 Hg 0.18722265267032 0.62500000000000 0.98543781758017 200.590 > 123 125 Hg 0.68722265267032 0.12500000000000 0.51456218241983 200.590 > 125 126 Hg 0.68722265267032 0.62500000000000 0.51456218241983 200.590 > 125 127 Hg 0.31277734732968 0.37500000000000 0.48543781758017 200.590 > 127 128 Hg 0.31277734732968 0.87500000000000 0.48543781758017 200.590 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.6863737 0.0000000 0.0000000 0.0000000 17.8130856 0.0000000 0.0000000 0.0000000 15.1320470 -------------------------- Born effective charges -------------------------- 1 P -1.5483309 0.0000000 -0.2893003 0.0000000 -0.9074112 0.0000000 -0.3277692 0.0000000 -1.4046473 2 P -1.5483309 0.0000000 -0.2893003 0.0000000 -0.9074112 0.0000000 -0.3277692 0.0000000 -1.4046473 3 P -1.5483309 0.0000000 0.2893003 0.0000000 -0.9074112 0.0000000 0.3277692 0.0000000 -1.4046473 4 P -1.5483309 0.0000000 0.2893003 0.0000000 -0.9074112 0.0000000 0.3277692 0.0000000 -1.4046473 5 P -0.1582102 0.0000000 0.1660385 0.0000000 0.0631587 0.0000000 0.1521023 0.0000000 0.2586676 6 P -0.1582102 0.0000000 0.1660385 0.0000000 0.0631587 0.0000000 0.1521023 0.0000000 0.2586676 7 P -0.1582102 0.0000000 -0.1660385 0.0000000 0.0631587 0.0000000 -0.1521023 0.0000000 0.2586676 8 P -0.1582102 0.0000000 -0.1660385 0.0000000 0.0631587 0.0000000 -0.1521023 0.0000000 0.2586676 9 P 0.2017471 0.0099580 -0.2451098 0.2313401 -0.4054371 0.0203292 0.0310708 0.4263442 -0.3352567 10 P 0.2017471 -0.0099580 -0.2451098 -0.2313401 -0.4054371 -0.0203292 0.0310708 -0.4263442 -0.3352567 11 P 0.2017471 0.0099580 0.2451098 0.2313401 -0.4054371 -0.0203292 -0.0310708 -0.4263442 -0.3352567 12 P 0.2017471 -0.0099580 0.2451098 -0.2313401 -0.4054371 0.0203292 -0.0310708 0.4263442 -0.3352567 13 P 0.2017471 0.0099580 -0.2451098 0.2313401 -0.4054371 0.0203292 0.0310708 0.4263442 -0.3352567 14 P 0.2017471 -0.0099580 -0.2451098 -0.2313401 -0.4054371 -0.0203292 0.0310708 -0.4263442 -0.3352567 15 P 0.2017471 0.0099580 0.2451098 0.2313401 -0.4054371 -0.0203292 -0.0310708 -0.4263442 -0.3352567 16 P 0.2017471 -0.0099580 0.2451098 -0.2313401 -0.4054371 0.0203292 -0.0310708 0.4263442 -0.3352567 17 P -0.7704588 -0.0059429 0.0599404 0.1701491 0.1685317 -0.3853927 0.1353448 -0.4075661 0.1798280 18 P -0.7704588 0.0059429 0.0599404 -0.1701491 0.1685317 0.3853927 0.1353448 0.4075661 0.1798280 19 P -0.7704588 -0.0059429 -0.0599404 0.1701491 0.1685317 0.3853927 -0.1353448 0.4075661 0.1798280 20 P -0.7704588 0.0059429 -0.0599404 -0.1701491 0.1685317 -0.3853927 -0.1353448 -0.4075661 0.1798280 21 P -0.7704588 -0.0059429 0.0599404 0.1701491 0.1685317 -0.3853927 0.1353448 -0.4075661 0.1798280 22 P -0.7704588 0.0059429 0.0599404 -0.1701491 0.1685317 0.3853927 0.1353448 0.4075661 0.1798280 23 P -0.7704588 -0.0059429 -0.0599404 0.1701491 0.1685317 0.3853927 -0.1353448 0.4075661 0.1798280 24 P -0.7704588 0.0059429 -0.0599404 -0.1701491 0.1685317 -0.3853927 -0.1353448 -0.4075661 0.1798280 25 P -0.0281631 0.6226080 0.7513873 0.6179685 0.7162884 0.3400971 0.2669067 0.0803847 -0.2408679 26 P -0.0281631 -0.6226080 0.7513873 -0.6179685 0.7162884 -0.3400971 0.2669067 -0.0803847 -0.2408679 27 P -0.0281631 0.6226080 -0.7513873 0.6179685 0.7162884 -0.3400971 -0.2669067 -0.0803847 -0.2408679 28 P -0.0281631 -0.6226080 -0.7513873 -0.6179685 0.7162884 0.3400971 -0.2669067 0.0803847 -0.2408679 29 P -0.0281631 0.6226080 0.7513873 0.6179685 0.7162884 0.3400971 0.2669067 0.0803847 -0.2408679 30 P -0.0281631 -0.6226080 0.7513873 -0.6179685 0.7162884 -0.3400971 0.2669067 -0.0803847 -0.2408679 31 P -0.0281631 0.6226080 -0.7513873 0.6179685 0.7162884 -0.3400971 -0.2669067 -0.0803847 -0.2408679 32 P -0.0281631 -0.6226080 -0.7513873 -0.6179685 0.7162884 0.3400971 -0.2669067 0.0803847 -0.2408679 33 P 0.1486998 0.1206549 0.1584376 -0.0098231 -0.3647163 0.0550501 0.2809869 -0.1640922 0.0103112 34 P 0.1486998 -0.1206549 0.1584376 0.0098231 -0.3647163 -0.0550501 0.2809869 0.1640922 0.0103112 35 P 0.1486998 0.1206549 -0.1584376 -0.0098231 -0.3647163 -0.0550501 -0.2809869 0.1640922 0.0103112 36 P 0.1486998 -0.1206549 -0.1584376 0.0098231 -0.3647163 0.0550501 -0.2809869 -0.1640922 0.0103112 37 P 0.1486998 0.1206549 0.1584376 -0.0098231 -0.3647163 0.0550501 0.2809869 -0.1640922 0.0103112 38 P 0.1486998 -0.1206549 0.1584376 0.0098231 -0.3647163 -0.0550501 0.2809869 0.1640922 0.0103112 39 P 0.1486998 0.1206549 -0.1584376 -0.0098231 -0.3647163 -0.0550501 -0.2809869 0.1640922 0.0103112 40 P 0.1486998 -0.1206549 -0.1584376 0.0098231 -0.3647163 0.0550501 -0.2809869 -0.1640922 0.0103112 41 P -0.6797169 -0.0771137 0.1446984 -0.2388676 -2.8378488 -0.3731054 0.0700396 0.2526780 -0.8009054 42 P -0.6797169 0.0771137 0.1446984 0.2388676 -2.8378488 0.3731054 0.0700396 -0.2526780 -0.8009054 43 P -0.6797169 -0.0771137 -0.1446984 -0.2388676 -2.8378488 0.3731054 -0.0700396 -0.2526780 -0.8009054 44 P -0.6797169 0.0771137 -0.1446984 0.2388676 -2.8378488 -0.3731054 -0.0700396 0.2526780 -0.8009054 45 P -0.6797169 -0.0771137 0.1446984 -0.2388676 -2.8378488 -0.3731054 0.0700396 0.2526780 -0.8009054 46 P -0.6797169 0.0771137 0.1446984 0.2388676 -2.8378488 0.3731054 0.0700396 -0.2526780 -0.8009054 47 P -0.6797169 -0.0771137 -0.1446984 -0.2388676 -2.8378488 0.3731054 -0.0700396 -0.2526780 -0.8009054 48 P -0.6797169 0.0771137 -0.1446984 0.2388676 -2.8378488 -0.3731054 -0.0700396 0.2526780 -0.8009054 49 P -0.2153661 0.0000000 0.2026653 0.0000000 -0.0997376 0.0000000 0.1276326 0.0000000 0.1833999 50 P -0.2153661 0.0000000 0.2026653 0.0000000 -0.0997376 0.0000000 0.1276326 0.0000000 0.1833999 51 P -0.2153661 0.0000000 -0.2026653 0.0000000 -0.0997376 0.0000000 -0.1276326 0.0000000 0.1833999 52 P -0.2153661 0.0000000 -0.2026653 0.0000000 -0.0997376 0.0000000 -0.1276326 0.0000000 0.1833999 53 P -0.6981002 0.0000000 -0.8508289 0.0000000 -0.7299946 0.0000000 -0.7364998 0.0000000 -2.3118655 54 P -0.6981002 0.0000000 -0.8508289 0.0000000 -0.7299946 0.0000000 -0.7364998 0.0000000 -2.3118655 55 P -0.6981002 0.0000000 0.8508289 0.0000000 -0.7299946 0.0000000 0.7364998 0.0000000 -2.3118655 56 P -0.6981002 0.0000000 0.8508289 0.0000000 -0.7299946 0.0000000 0.7364998 0.0000000 -2.3118655 57 Sn 2.2867705 0.0000000 0.5047354 0.0000000 5.0506898 0.0000000 0.2148804 0.0000000 2.9027860 58 Sn 2.2867705 0.0000000 0.5047354 0.0000000 5.0506898 0.0000000 0.2148804 0.0000000 2.9027860 59 Sn 2.2867705 0.0000000 -0.5047354 0.0000000 5.0506898 0.0000000 -0.2148804 0.0000000 2.9027860 60 Sn 2.2867705 0.0000000 -0.5047354 0.0000000 5.0506898 0.0000000 -0.2148804 0.0000000 2.9027860 61 Hg 2.5890211 0.0000000 0.2352163 0.0000000 2.0696588 0.0000000 0.0306325 0.0000000 2.7454410 62 Hg 2.5890211 0.0000000 0.2352163 0.0000000 2.0696588 0.0000000 0.0306325 0.0000000 2.7454410 63 Hg 2.5890211 0.0000000 -0.2352163 0.0000000 2.0696588 0.0000000 -0.0306325 0.0000000 2.7454410 64 Hg 2.5890211 0.0000000 -0.2352163 0.0000000 2.0696588 0.0000000 -0.0306325 0.0000000 2.7454410 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, 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] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:03:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:03:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.633110719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.837814129999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.430992780000000 Atomic positions (fractional): 1 P 0.96467909982084 0.75000000000000 0.83748819468660 30.974 2 P 0.03532090017916 0.25000000000000 0.16251180531340 30.974 3 P 0.53532090017916 0.25000000000000 0.33748819468660 30.974 4 P 0.46467909982084 0.75000000000000 0.66251180531340 30.974 5 P 0.92335805292864 0.75000000000000 0.40991683025105 30.974 6 P 0.07664194707136 0.25000000000000 0.59008316974895 30.974 7 P 0.57664194707136 0.25000000000000 0.90991683025105 30.974 8 P 0.42335805292864 0.75000000000000 0.09008316974895 30.974 9 P 0.03516644235068 0.57581809742479 0.15070720423724 30.974 10 P 0.96483355764932 0.07581809742479 0.84929279576276 30.974 11 P 0.46483355764932 0.42418190257521 0.65070720423724 30.974 12 P 0.53516644235068 0.92418190257521 0.34929279576276 30.974 13 P 0.96483355764932 0.42418190257521 0.84929279576276 30.974 14 P 0.03516644235068 0.92418190257521 0.15070720423724 30.974 15 P 0.53516644235068 0.57581809742479 0.34929279576276 30.974 16 P 0.46483355764932 0.07581809742479 0.65070720423724 30.974 17 P 0.07750819753382 0.08287158792585 0.29343128220559 30.974 18 P 0.92249180246618 0.58287158792585 0.70656871779441 30.974 19 P 0.42249180246618 0.91712841207415 0.79343128220559 30.974 20 P 0.57750819753382 0.41712841207415 0.20656871779441 30.974 21 P 0.92249180246618 0.91712841207415 0.70656871779441 30.974 22 P 0.07750819753382 0.41712841207415 0.29343128220559 30.974 23 P 0.57750819753382 0.08287158792585 0.20656871779441 30.974 24 P 0.42249180246618 0.58287158792585 0.79343128220559 30.974 25 P 0.06417483730091 0.58011192851550 0.57252620544893 30.974 26 P 0.93582516269908 0.08011192851550 0.42747379455107 30.974 27 P 0.43582516269909 0.41988807148450 0.07252620544893 30.974 28 P 0.56417483730092 0.91988807148450 0.92747379455107 30.974 29 P 0.93582516269908 0.41988807148450 0.42747379455107 30.974 30 P 0.06417483730091 0.91988807148450 0.57252620544893 30.974 31 P 0.56417483730092 0.58011192851550 0.92747379455107 30.974 32 P 0.43582516269909 0.08011192851550 0.07252620544893 30.974 33 P 0.32619054949523 0.57532063806757 0.15435686663570 30.974 34 P 0.67380945050477 0.07532063806757 0.84564313336430 30.974 35 P 0.17380945050477 0.42467936193243 0.65435686663570 30.974 36 P 0.82619054949523 0.92467936193243 0.34564313336430 30.974 37 P 0.67380945050477 0.42467936193243 0.84564313336430 30.974 38 P 0.32619054949523 0.92467936193243 0.15435686663570 30.974 39 P 0.82619054949523 0.57532063806757 0.34564313336430 30.974 40 P 0.17380945050477 0.07532063806757 0.65435686663570 30.974 41 P 0.36339638469718 0.54147760343314 0.35680297809874 30.974 42 P 0.63660361530282 0.04147760343314 0.64319702190126 30.974 43 P 0.13660361530282 0.45852239656686 0.85680297809874 30.974 44 P 0.86339638469718 0.95852239656686 0.14319702190126 30.974 45 P 0.63660361530282 0.45852239656686 0.64319702190126 30.974 46 P 0.36339638469718 0.95852239656686 0.35680297809874 30.974 47 P 0.86339638469718 0.54147760343314 0.14319702190126 30.974 48 P 0.13660361530282 0.04147760343314 0.85680297809874 30.974 49 P 0.06405816568938 0.75000000000000 0.28071407411432 30.974 50 P 0.93594183431062 0.25000000000000 0.71928592588568 30.974 51 P 0.43594183431062 0.25000000000000 0.78071407411432 30.974 52 P 0.56405816568938 0.75000000000000 0.21928592588568 30.974 53 P 0.16277115706842 0.75000000000000 0.64290837227178 30.974 54 P 0.83722884293158 0.25000000000000 0.35709162772822 30.974 55 P 0.33722884293158 0.25000000000000 0.14290837227178 30.974 56 P 0.66277115706842 0.75000000000000 0.85709162772822 30.974 57 Sn 0.17083794162018 0.75000000000000 0.90042438824653 118.710 58 Sn 0.82916205837982 0.25000000000000 0.09957561175347 118.710 59 Sn 0.32916205837982 0.25000000000000 0.40042438824652 118.710 60 Sn 0.67083794162018 0.75000000000000 0.59957561175347 118.710 61 Hg 0.81277734732968 0.75000000000000 0.01456218241983 200.590 62 Hg 0.18722265267032 0.25000000000000 0.98543781758017 200.590 63 Hg 0.68722265267032 0.25000000000000 0.51456218241983 200.590 64 Hg 0.31277734732968 0.75000000000000 0.48543781758017 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.633110719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 19.675628259999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.430992780000000 Atomic positions (fractional): 1 P 0.96467909982084 0.37500000000000 0.83748819468660 30.974 > 1 2 P 0.96467909982084 0.87500000000000 0.83748819468660 30.974 > 1 3 P 0.03532090017916 0.12500000000000 0.16251180531340 30.974 > 3 4 P 0.03532090017916 0.62500000000000 0.16251180531340 30.974 > 3 5 P 0.53532090017916 0.12500000000000 0.33748819468660 30.974 > 5 6 P 0.53532090017916 0.62500000000000 0.33748819468660 30.974 > 5 7 P 0.46467909982084 0.37500000000000 0.66251180531340 30.974 > 7 8 P 0.46467909982084 0.87500000000000 0.66251180531340 30.974 > 7 9 P 0.92335805292864 0.37500000000000 0.40991683025105 30.974 > 9 10 P 0.92335805292864 0.87500000000000 0.40991683025105 30.974 > 9 11 P 0.07664194707136 0.12500000000000 0.59008316974895 30.974 > 11 12 P 0.07664194707136 0.62500000000000 0.59008316974895 30.974 > 11 13 P 0.57664194707136 0.12500000000000 0.90991683025105 30.974 > 13 14 P 0.57664194707136 0.62500000000000 0.90991683025105 30.974 > 13 15 P 0.42335805292864 0.37500000000000 0.09008316974895 30.974 > 15 16 P 0.42335805292864 0.87500000000000 0.09008316974895 30.974 > 15 17 P 0.03516644235068 0.28790904871240 0.15070720423724 30.974 > 17 18 P 0.03516644235068 0.78790904871240 0.15070720423724 30.974 > 17 19 P 0.96483355764932 0.03790904871240 0.84929279576276 30.974 > 19 20 P 0.96483355764932 0.53790904871240 0.84929279576276 30.974 > 19 21 P 0.46483355764932 0.21209095128760 0.65070720423724 30.974 > 21 22 P 0.46483355764932 0.71209095128760 0.65070720423724 30.974 > 21 23 P 0.53516644235068 0.46209095128760 0.34929279576276 30.974 > 23 24 P 0.53516644235068 0.96209095128760 0.34929279576276 30.974 > 23 25 P 0.96483355764932 0.21209095128760 0.84929279576276 30.974 > 25 26 P 0.96483355764932 0.71209095128760 0.84929279576276 30.974 > 25 27 P 0.03516644235068 0.46209095128760 0.15070720423724 30.974 > 27 28 P 0.03516644235068 0.96209095128760 0.15070720423724 30.974 > 27 29 P 0.53516644235068 0.28790904871240 0.34929279576276 30.974 > 29 30 P 0.53516644235068 0.78790904871240 0.34929279576276 30.974 > 29 31 P 0.46483355764932 0.03790904871240 0.65070720423724 30.974 > 31 32 P 0.46483355764932 0.53790904871240 0.65070720423724 30.974 > 31 33 P 0.07750819753382 0.04143579396293 0.29343128220559 30.974 > 33 34 P 0.07750819753382 0.54143579396293 0.29343128220559 30.974 > 33 35 P 0.92249180246618 0.29143579396293 0.70656871779441 30.974 > 35 36 P 0.92249180246618 0.79143579396293 0.70656871779441 30.974 > 35 37 P 0.42249180246618 0.45856420603707 0.79343128220559 30.974 > 37 38 P 0.42249180246618 0.95856420603707 0.79343128220559 30.974 > 37 39 P 0.57750819753382 0.20856420603707 0.20656871779441 30.974 > 39 40 P 0.57750819753382 0.70856420603707 0.20656871779441 30.974 > 39 41 P 0.92249180246618 0.45856420603707 0.70656871779441 30.974 > 41 42 P 0.92249180246618 0.95856420603707 0.70656871779441 30.974 > 41 43 P 0.07750819753382 0.20856420603707 0.29343128220559 30.974 > 43 44 P 0.07750819753382 0.70856420603707 0.29343128220559 30.974 > 43 45 P 0.57750819753382 0.04143579396293 0.20656871779441 30.974 > 45 46 P 0.57750819753382 0.54143579396293 0.20656871779441 30.974 > 45 47 P 0.42249180246618 0.29143579396293 0.79343128220559 30.974 > 47 48 P 0.42249180246618 0.79143579396293 0.79343128220559 30.974 > 47 49 P 0.06417483730091 0.29005596425775 0.57252620544893 30.974 > 49 50 P 0.06417483730091 0.79005596425775 0.57252620544893 30.974 > 49 51 P 0.93582516269908 0.04005596425775 0.42747379455107 30.974 > 51 52 P 0.93582516269908 0.54005596425775 0.42747379455107 30.974 > 51 53 P 0.43582516269909 0.20994403574225 0.07252620544893 30.974 > 53 54 P 0.43582516269909 0.70994403574225 0.07252620544893 30.974 > 53 55 P 0.56417483730092 0.45994403574225 0.92747379455107 30.974 > 55 56 P 0.56417483730092 0.95994403574225 0.92747379455107 30.974 > 55 57 P 0.93582516269908 0.20994403574225 0.42747379455107 30.974 > 57 58 P 0.93582516269908 0.70994403574225 0.42747379455107 30.974 > 57 59 P 0.06417483730091 0.45994403574225 0.57252620544893 30.974 > 59 60 P 0.06417483730091 0.95994403574225 0.57252620544893 30.974 > 59 61 P 0.56417483730092 0.29005596425775 0.92747379455107 30.974 > 61 62 P 0.56417483730092 0.79005596425775 0.92747379455107 30.974 > 61 63 P 0.43582516269909 0.04005596425775 0.07252620544893 30.974 > 63 64 P 0.43582516269909 0.54005596425775 0.07252620544893 30.974 > 63 65 P 0.32619054949523 0.28766031903378 0.15435686663570 30.974 > 65 66 P 0.32619054949523 0.78766031903378 0.15435686663570 30.974 > 65 67 P 0.67380945050477 0.03766031903378 0.84564313336430 30.974 > 67 68 P 0.67380945050477 0.53766031903378 0.84564313336430 30.974 > 67 69 P 0.17380945050477 0.21233968096622 0.65435686663570 30.974 > 69 70 P 0.17380945050477 0.71233968096622 0.65435686663570 30.974 > 69 71 P 0.82619054949523 0.46233968096622 0.34564313336430 30.974 > 71 72 P 0.82619054949523 0.96233968096622 0.34564313336430 30.974 > 71 73 P 0.67380945050477 0.21233968096622 0.84564313336430 30.974 > 73 74 P 0.67380945050477 0.71233968096622 0.84564313336430 30.974 > 73 75 P 0.32619054949523 0.46233968096622 0.15435686663570 30.974 > 75 76 P 0.32619054949523 0.96233968096622 0.15435686663570 30.974 > 75 77 P 0.82619054949523 0.28766031903378 0.34564313336430 30.974 > 77 78 P 0.82619054949523 0.78766031903378 0.34564313336430 30.974 > 77 79 P 0.17380945050477 0.03766031903378 0.65435686663570 30.974 > 79 80 P 0.17380945050477 0.53766031903378 0.65435686663570 30.974 > 79 81 P 0.36339638469718 0.27073880171657 0.35680297809874 30.974 > 81 82 P 0.36339638469718 0.77073880171657 0.35680297809874 30.974 > 81 83 P 0.63660361530282 0.02073880171657 0.64319702190126 30.974 > 83 84 P 0.63660361530282 0.52073880171657 0.64319702190126 30.974 > 83 85 P 0.13660361530282 0.22926119828343 0.85680297809874 30.974 > 85 86 P 0.13660361530282 0.72926119828343 0.85680297809874 30.974 > 85 87 P 0.86339638469718 0.47926119828343 0.14319702190126 30.974 > 87 88 P 0.86339638469718 0.97926119828343 0.14319702190126 30.974 > 87 89 P 0.63660361530282 0.22926119828343 0.64319702190126 30.974 > 89 90 P 0.63660361530282 0.72926119828343 0.64319702190126 30.974 > 89 91 P 0.36339638469718 0.47926119828343 0.35680297809874 30.974 > 91 92 P 0.36339638469718 0.97926119828343 0.35680297809874 30.974 > 91 93 P 0.86339638469718 0.27073880171657 0.14319702190126 30.974 > 93 94 P 0.86339638469718 0.77073880171657 0.14319702190126 30.974 > 93 95 P 0.13660361530282 0.02073880171657 0.85680297809874 30.974 > 95 96 P 0.13660361530282 0.52073880171657 0.85680297809874 30.974 > 95 97 P 0.06405816568938 0.37500000000000 0.28071407411432 30.974 > 97 98 P 0.06405816568938 0.87500000000000 0.28071407411432 30.974 > 97 99 P 0.93594183431062 0.12500000000000 0.71928592588568 30.974 > 99 100 P 0.93594183431062 0.62500000000000 0.71928592588568 30.974 > 99 101 P 0.43594183431062 0.12500000000000 0.78071407411432 30.974 > 101 102 P 0.43594183431062 0.62500000000000 0.78071407411432 30.974 > 101 103 P 0.56405816568938 0.37500000000000 0.21928592588568 30.974 > 103 104 P 0.56405816568938 0.87500000000000 0.21928592588568 30.974 > 103 105 P 0.16277115706842 0.37500000000000 0.64290837227178 30.974 > 105 106 P 0.16277115706842 0.87500000000000 0.64290837227178 30.974 > 105 107 P 0.83722884293158 0.12500000000000 0.35709162772822 30.974 > 107 108 P 0.83722884293158 0.62500000000000 0.35709162772822 30.974 > 107 109 P 0.33722884293158 0.12500000000000 0.14290837227178 30.974 > 109 110 P 0.33722884293158 0.62500000000000 0.14290837227178 30.974 > 109 111 P 0.66277115706842 0.37500000000000 0.85709162772822 30.974 > 111 112 P 0.66277115706842 0.87500000000000 0.85709162772822 30.974 > 111 113 Sn 0.17083794162018 0.37500000000000 0.90042438824653 118.710 > 113 114 Sn 0.17083794162018 0.87500000000000 0.90042438824653 118.710 > 113 115 Sn 0.82916205837982 0.12500000000000 0.09957561175347 118.710 > 115 116 Sn 0.82916205837982 0.62500000000000 0.09957561175347 118.710 > 115 117 Sn 0.32916205837982 0.12500000000000 0.40042438824652 118.710 > 117 118 Sn 0.32916205837982 0.62500000000000 0.40042438824652 118.710 > 117 119 Sn 0.67083794162018 0.37500000000000 0.59957561175347 118.710 > 119 120 Sn 0.67083794162018 0.87500000000000 0.59957561175347 118.710 > 119 121 Hg 0.81277734732968 0.37500000000000 0.01456218241983 200.590 > 121 122 Hg 0.81277734732968 0.87500000000000 0.01456218241983 200.590 > 121 123 Hg 0.18722265267032 0.12500000000000 0.98543781758017 200.590 > 123 124 Hg 0.18722265267032 0.62500000000000 0.98543781758017 200.590 > 123 125 Hg 0.68722265267032 0.12500000000000 0.51456218241983 200.590 > 125 126 Hg 0.68722265267032 0.62500000000000 0.51456218241983 200.590 > 125 127 Hg 0.31277734732968 0.37500000000000 0.48543781758017 200.590 > 127 128 Hg 0.31277734732968 0.87500000000000 0.48543781758017 200.590 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.6863737 0.0000000 0.0000000 0.0000000 17.8130856 0.0000000 0.0000000 0.0000000 15.1320470 -------------------------- Born effective charges -------------------------- 1 P -1.5483309 0.0000000 -0.2893003 0.0000000 -0.9074112 0.0000000 -0.3277692 0.0000000 -1.4046473 2 P -1.5483309 0.0000000 -0.2893003 0.0000000 -0.9074112 0.0000000 -0.3277692 0.0000000 -1.4046473 3 P -1.5483309 0.0000000 0.2893003 0.0000000 -0.9074112 0.0000000 0.3277692 0.0000000 -1.4046473 4 P -1.5483309 0.0000000 0.2893003 0.0000000 -0.9074112 0.0000000 0.3277692 0.0000000 -1.4046473 5 P -0.1582102 0.0000000 0.1660385 0.0000000 0.0631587 0.0000000 0.1521023 0.0000000 0.2586676 6 P -0.1582102 0.0000000 0.1660385 0.0000000 0.0631587 0.0000000 0.1521023 0.0000000 0.2586676 7 P -0.1582102 0.0000000 -0.1660385 0.0000000 0.0631587 0.0000000 -0.1521023 0.0000000 0.2586676 8 P -0.1582102 0.0000000 -0.1660385 0.0000000 0.0631587 0.0000000 -0.1521023 0.0000000 0.2586676 9 P 0.2017471 0.0099580 -0.2451098 0.2313401 -0.4054371 0.0203292 0.0310708 0.4263442 -0.3352567 10 P 0.2017471 -0.0099580 -0.2451098 -0.2313401 -0.4054371 -0.0203292 0.0310708 -0.4263442 -0.3352567 11 P 0.2017471 0.0099580 0.2451098 0.2313401 -0.4054371 -0.0203292 -0.0310708 -0.4263442 -0.3352567 12 P 0.2017471 -0.0099580 0.2451098 -0.2313401 -0.4054371 0.0203292 -0.0310708 0.4263442 -0.3352567 13 P 0.2017471 0.0099580 -0.2451098 0.2313401 -0.4054371 0.0203292 0.0310708 0.4263442 -0.3352567 14 P 0.2017471 -0.0099580 -0.2451098 -0.2313401 -0.4054371 -0.0203292 0.0310708 -0.4263442 -0.3352567 15 P 0.2017471 0.0099580 0.2451098 0.2313401 -0.4054371 -0.0203292 -0.0310708 -0.4263442 -0.3352567 16 P 0.2017471 -0.0099580 0.2451098 -0.2313401 -0.4054371 0.0203292 -0.0310708 0.4263442 -0.3352567 17 P -0.7704588 -0.0059429 0.0599404 0.1701491 0.1685317 -0.3853927 0.1353448 -0.4075661 0.1798280 18 P -0.7704588 0.0059429 0.0599404 -0.1701491 0.1685317 0.3853927 0.1353448 0.4075661 0.1798280 19 P -0.7704588 -0.0059429 -0.0599404 0.1701491 0.1685317 0.3853927 -0.1353448 0.4075661 0.1798280 20 P -0.7704588 0.0059429 -0.0599404 -0.1701491 0.1685317 -0.3853927 -0.1353448 -0.4075661 0.1798280 21 P -0.7704588 -0.0059429 0.0599404 0.1701491 0.1685317 -0.3853927 0.1353448 -0.4075661 0.1798280 22 P -0.7704588 0.0059429 0.0599404 -0.1701491 0.1685317 0.3853927 0.1353448 0.4075661 0.1798280 23 P -0.7704588 -0.0059429 -0.0599404 0.1701491 0.1685317 0.3853927 -0.1353448 0.4075661 0.1798280 24 P -0.7704588 0.0059429 -0.0599404 -0.1701491 0.1685317 -0.3853927 -0.1353448 -0.4075661 0.1798280 25 P -0.0281631 0.6226080 0.7513873 0.6179685 0.7162884 0.3400971 0.2669067 0.0803847 -0.2408679 26 P -0.0281631 -0.6226080 0.7513873 -0.6179685 0.7162884 -0.3400971 0.2669067 -0.0803847 -0.2408679 27 P -0.0281631 0.6226080 -0.7513873 0.6179685 0.7162884 -0.3400971 -0.2669067 -0.0803847 -0.2408679 28 P -0.0281631 -0.6226080 -0.7513873 -0.6179685 0.7162884 0.3400971 -0.2669067 0.0803847 -0.2408679 29 P -0.0281631 0.6226080 0.7513873 0.6179685 0.7162884 0.3400971 0.2669067 0.0803847 -0.2408679 30 P -0.0281631 -0.6226080 0.7513873 -0.6179685 0.7162884 -0.3400971 0.2669067 -0.0803847 -0.2408679 31 P -0.0281631 0.6226080 -0.7513873 0.6179685 0.7162884 -0.3400971 -0.2669067 -0.0803847 -0.2408679 32 P -0.0281631 -0.6226080 -0.7513873 -0.6179685 0.7162884 0.3400971 -0.2669067 0.0803847 -0.2408679 33 P 0.1486998 0.1206549 0.1584376 -0.0098231 -0.3647163 0.0550501 0.2809869 -0.1640922 0.0103112 34 P 0.1486998 -0.1206549 0.1584376 0.0098231 -0.3647163 -0.0550501 0.2809869 0.1640922 0.0103112 35 P 0.1486998 0.1206549 -0.1584376 -0.0098231 -0.3647163 -0.0550501 -0.2809869 0.1640922 0.0103112 36 P 0.1486998 -0.1206549 -0.1584376 0.0098231 -0.3647163 0.0550501 -0.2809869 -0.1640922 0.0103112 37 P 0.1486998 0.1206549 0.1584376 -0.0098231 -0.3647163 0.0550501 0.2809869 -0.1640922 0.0103112 38 P 0.1486998 -0.1206549 0.1584376 0.0098231 -0.3647163 -0.0550501 0.2809869 0.1640922 0.0103112 39 P 0.1486998 0.1206549 -0.1584376 -0.0098231 -0.3647163 -0.0550501 -0.2809869 0.1640922 0.0103112 40 P 0.1486998 -0.1206549 -0.1584376 0.0098231 -0.3647163 0.0550501 -0.2809869 -0.1640922 0.0103112 41 P -0.6797169 -0.0771137 0.1446984 -0.2388676 -2.8378488 -0.3731054 0.0700396 0.2526780 -0.8009054 42 P -0.6797169 0.0771137 0.1446984 0.2388676 -2.8378488 0.3731054 0.0700396 -0.2526780 -0.8009054 43 P -0.6797169 -0.0771137 -0.1446984 -0.2388676 -2.8378488 0.3731054 -0.0700396 -0.2526780 -0.8009054 44 P -0.6797169 0.0771137 -0.1446984 0.2388676 -2.8378488 -0.3731054 -0.0700396 0.2526780 -0.8009054 45 P -0.6797169 -0.0771137 0.1446984 -0.2388676 -2.8378488 -0.3731054 0.0700396 0.2526780 -0.8009054 46 P -0.6797169 0.0771137 0.1446984 0.2388676 -2.8378488 0.3731054 0.0700396 -0.2526780 -0.8009054 47 P -0.6797169 -0.0771137 -0.1446984 -0.2388676 -2.8378488 0.3731054 -0.0700396 -0.2526780 -0.8009054 48 P -0.6797169 0.0771137 -0.1446984 0.2388676 -2.8378488 -0.3731054 -0.0700396 0.2526780 -0.8009054 49 P -0.2153661 0.0000000 0.2026653 0.0000000 -0.0997376 0.0000000 0.1276326 0.0000000 0.1833999 50 P -0.2153661 0.0000000 0.2026653 0.0000000 -0.0997376 0.0000000 0.1276326 0.0000000 0.1833999 51 P -0.2153661 0.0000000 -0.2026653 0.0000000 -0.0997376 0.0000000 -0.1276326 0.0000000 0.1833999 52 P -0.2153661 0.0000000 -0.2026653 0.0000000 -0.0997376 0.0000000 -0.1276326 0.0000000 0.1833999 53 P -0.6981002 0.0000000 -0.8508289 0.0000000 -0.7299946 0.0000000 -0.7364998 0.0000000 -2.3118655 54 P -0.6981002 0.0000000 -0.8508289 0.0000000 -0.7299946 0.0000000 -0.7364998 0.0000000 -2.3118655 55 P -0.6981002 0.0000000 0.8508289 0.0000000 -0.7299946 0.0000000 0.7364998 0.0000000 -2.3118655 56 P -0.6981002 0.0000000 0.8508289 0.0000000 -0.7299946 0.0000000 0.7364998 0.0000000 -2.3118655 57 Sn 2.2867705 0.0000000 0.5047354 0.0000000 5.0506898 0.0000000 0.2148804 0.0000000 2.9027860 58 Sn 2.2867705 0.0000000 0.5047354 0.0000000 5.0506898 0.0000000 0.2148804 0.0000000 2.9027860 59 Sn 2.2867705 0.0000000 -0.5047354 0.0000000 5.0506898 0.0000000 -0.2148804 0.0000000 2.9027860 60 Sn 2.2867705 0.0000000 -0.5047354 0.0000000 5.0506898 0.0000000 -0.2148804 0.0000000 2.9027860 61 Hg 2.5890211 0.0000000 0.2352163 0.0000000 2.0696588 0.0000000 0.0306325 0.0000000 2.7454410 62 Hg 2.5890211 0.0000000 0.2352163 0.0000000 2.0696588 0.0000000 0.0306325 0.0000000 2.7454410 63 Hg 2.5890211 0.0000000 -0.2352163 0.0000000 2.0696588 0.0000000 -0.0306325 0.0000000 2.7454410 64 Hg 2.5890211 0.0000000 -0.2352163 0.0000000 2.0696588 0.0000000 -0.0306325 0.0000000 2.7454410 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.38, Number of G-points: 289, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 27 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 0.814 ( 0.000 0.000 0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.931 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 4.948 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.338 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.653 ( 0.000 0.000 0.000) 0.000 5.730 ( 0.000 0.000 0.000) 0.000 6.012 ( 0.000 0.000 0.000) 0.000 6.085 ( 0.000 0.000 0.000) 0.000 6.087 ( 0.000 0.000 0.000) 0.000 6.184 ( 0.000 0.000 0.000) 0.000 6.212 ( 0.000 0.000 0.000) 0.000 6.314 ( 0.000 0.000 0.000) 0.000 6.821 ( 0.000 0.000 0.000) 0.000 6.991 ( 0.000 0.000 0.000) 0.000 7.031 ( 0.000 0.000 0.000) 0.000 7.116 ( 0.000 0.000 0.000) 0.000 7.190 ( 0.000 0.000 0.000) 0.000 7.252 ( 0.000 0.000 0.000) 0.000 7.478 ( 0.000 0.000 0.000) 0.000 7.500 ( 0.000 0.000 0.000) 0.000 7.551 ( 0.000 0.000 0.000) 0.000 7.565 ( 0.000 0.000 0.000) 0.000 7.601 ( 0.000 0.000 0.000) 0.000 7.605 ( 0.000 0.000 0.000) 0.000 7.651 ( 0.000 0.000 0.000) 0.000 7.662 ( 0.000 0.000 0.000) 0.000 7.702 ( 0.000 0.000 0.000) 0.000 7.743 ( 0.000 0.000 0.000) 0.000 7.744 ( 0.000 0.000 0.000) 0.000 7.758 ( 0.000 0.000 0.000) 0.000 7.764 ( 0.000 0.000 0.000) 0.000 7.780 ( 0.000 0.000 0.000) 0.000 7.825 ( 0.000 0.000 0.000) 0.000 7.833 ( 0.000 0.000 0.000) 0.000 7.863 ( 0.000 0.000 0.000) 0.000 7.879 ( 0.000 0.000 0.000) 0.000 7.947 ( 0.000 0.000 0.000) 0.000 7.977 ( 0.000 0.000 0.000) 0.000 8.752 ( 0.000 0.000 0.000) 0.000 8.767 ( 0.000 0.000 0.000) 0.000 8.780 ( 0.000 0.000 0.000) 0.000 8.824 ( 0.000 0.000 0.000) 0.000 8.832 ( 0.000 0.000 0.000) 0.000 8.844 ( 0.000 0.000 0.000) 0.000 8.845 ( 0.000 0.000 0.000) 0.000 8.868 ( 0.000 0.000 0.000) 0.000 9.338 ( 0.000 0.000 0.000) 0.000 9.365 ( 0.000 0.000 0.000) 0.000 9.385 ( 0.000 0.000 0.000) 0.000 9.395 ( 0.000 0.000 0.000) 0.000 9.627 ( 0.000 0.000 0.000) 0.000 9.680 ( 0.000 0.000 0.000) 0.000 9.686 ( 0.000 0.000 0.000) 0.000 9.756 ( 0.000 0.000 0.000) 0.000 10.504 ( 0.000 0.000 0.000) 0.000 10.520 ( 0.000 0.000 0.000) 0.000 10.527 ( 0.000 0.000 0.000) 0.000 10.564 ( 0.000 0.000 0.000) 0.000 10.623 ( 0.000 0.000 0.000) 0.000 10.638 ( 0.000 0.000 0.000) 0.000 10.851 ( 0.000 0.000 0.000) 0.000 10.882 ( 0.000 0.000 0.000) 0.000 10.961 ( 0.000 0.000 0.000) 0.000 10.971 ( 0.000 0.000 0.000) 0.000 11.182 ( 0.000 0.000 0.000) 0.000 11.185 ( 0.000 0.000 0.000) 0.000 11.451 ( 0.000 0.000 0.000) 0.000 11.455 ( 0.000 0.000 0.000) 0.000 11.466 ( 0.000 0.000 0.000) 0.000 11.470 ( 0.000 0.000 0.000) 0.000 11.487 ( 0.000 0.000 0.000) 0.000 11.496 ( 0.000 0.000 0.000) 0.000 11.497 ( 0.000 0.000 0.000) 0.000 11.519 ( 0.000 0.000 0.000) 0.000 11.637 ( 0.000 0.000 0.000) 0.000 11.663 ( 0.000 0.000 0.000) 0.000 11.695 ( 0.000 0.000 0.000) 0.000 11.705 ( 0.000 0.000 0.000) 0.000 12.092 ( 0.000 0.000 0.000) 0.000 12.094 ( 0.000 0.000 0.000) 0.000 12.149 ( 0.000 0.000 0.000) 0.000 12.172 ( 0.000 0.000 0.000) 0.000 12.178 ( 0.000 0.000 0.000) 0.000 12.212 ( 0.000 0.000 0.000) 0.000 12.240 ( 0.000 0.000 0.000) 0.000 12.241 ( 0.000 0.000 0.000) 0.000 12.296 ( 0.000 0.000 0.000) 0.000 12.324 ( 0.000 0.000 0.000) 0.000 12.366 ( 0.000 0.000 0.000) 0.000 12.391 ( 0.000 0.000 0.000) 0.000 12.391 ( 0.000 0.000 0.000) 0.000 12.433 ( 0.000 0.000 0.000) 0.000 12.481 ( 0.000 0.000 0.000) 0.000 12.496 ( 0.000 0.000 0.000) 0.000 12.498 ( 0.000 0.000 0.000) 0.000 12.498 ( 0.000 0.000 0.000) 0.000 12.503 ( 0.000 0.000 0.000) 0.000 12.521 ( 0.000 0.000 0.000) 0.000 12.636 ( 0.000 0.000 0.000) 0.000 12.648 ( 0.000 0.000 0.000) 0.000 12.667 ( 0.000 0.000 0.000) 0.000 12.677 ( 0.000 0.000 0.000) 0.000 12.701 ( 0.000 0.000 0.000) 0.000 12.738 ( 0.000 0.000 0.000) 0.000 12.753 ( 0.000 0.000 0.000) 0.000 12.800 ( 0.000 0.000 0.000) 0.000 12.810 ( 0.000 0.000 0.000) 0.000 12.814 ( 0.000 0.000 0.000) 0.000 12.882 ( 0.000 0.000 0.000) 0.000 12.933 ( 0.000 0.000 0.000) 0.000 12.939 ( 0.000 0.000 0.000) 0.000 12.977 ( 0.000 0.000 0.000) 0.000 12.985 ( 0.000 0.000 0.000) 0.000 13.047 ( 0.000 0.000 0.000) 0.000 13.058 ( 0.000 0.000 0.000) 0.000 13.060 ( 0.000 0.000 0.000) 0.000 13.096 ( 0.000 0.000 0.000) 0.000 13.154 ( 0.000 0.000 0.000) 0.000 13.199 ( 0.000 0.000 0.000) 0.000 13.229 ( 0.000 0.000 0.000) 0.000 13.284 ( 0.000 0.000 0.000) 0.000 13.311 ( 0.000 0.000 0.000) 0.000 13.603 ( 0.000 0.000 0.000) 0.000 13.605 ( 0.000 0.000 0.000) 0.000 13.806 ( 0.000 0.000 0.000) 0.000 13.816 ( 0.000 0.000 0.000) 0.000 13.874 ( 0.000 0.000 0.000) 0.000 13.895 ( 0.000 0.000 0.000) 0.000 13.952 ( 0.000 0.000 0.000) 0.000 13.968 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 14.886 0.000 0.000) 14.886 0.483 ( 22.667 0.000 0.000) 22.667 0.531 ( 25.104 0.000 0.000) 25.104 0.746 ( -6.389 0.000 0.000) 6.389 1.117 ( 2.894 0.000 0.000) 2.894 1.145 ( -6.137 0.000 0.000) 6.137 1.167 ( -4.369 0.000 0.000) 4.369 1.180 ( -0.861 0.000 0.000) 0.861 1.220 ( -1.629 0.000 0.000) 1.629 1.311 ( -1.074 0.000 0.000) 1.074 1.456 ( 1.856 0.000 0.000) 1.856 1.508 ( -0.273 0.000 0.000) 0.273 1.532 ( 0.650 0.000 0.000) 0.650 1.542 ( -1.208 0.000 0.000) 1.208 1.597 ( 0.203 0.000 0.000) 0.203 1.623 ( -0.582 0.000 0.000) 0.582 1.630 ( -2.233 0.000 0.000) 2.233 1.685 ( -0.057 0.000 0.000) 0.057 1.743 ( -7.838 0.000 0.000) 7.838 1.774 ( 2.101 0.000 0.000) 2.101 1.878 ( 0.307 0.000 0.000) 0.307 1.915 ( -1.278 0.000 0.000) 1.278 1.935 ( -1.856 0.000 0.000) 1.856 2.067 ( 3.876 0.000 0.000) 3.876 2.128 ( -4.763 0.000 0.000) 4.763 2.148 ( -0.322 0.000 0.000) 0.322 2.288 ( 2.869 0.000 0.000) 2.869 2.363 ( -0.393 0.000 0.000) 0.393 2.556 ( -0.604 0.000 0.000) 0.604 2.577 ( -0.156 0.000 0.000) 0.156 2.596 ( 2.306 0.000 0.000) 2.306 2.711 ( -1.943 0.000 0.000) 1.943 2.799 ( 0.181 0.000 0.000) 0.181 2.805 ( -0.115 0.000 0.000) 0.115 2.828 ( 0.151 0.000 0.000) 0.151 2.844 ( -0.590 0.000 0.000) 0.590 2.900 ( -0.213 0.000 0.000) 0.213 2.905 ( -1.034 0.000 0.000) 1.034 2.943 ( -0.059 0.000 0.000) 0.059 2.946 ( -0.121 0.000 0.000) 0.121 3.006 ( 2.045 0.000 0.000) 2.045 3.058 ( -0.090 0.000 0.000) 0.090 3.366 ( 0.222 0.000 0.000) 0.222 3.400 ( -1.439 0.000 0.000) 1.439 3.474 ( 0.368 0.000 0.000) 0.368 3.519 ( -1.736 0.000 0.000) 1.736 3.543 ( 1.279 0.000 0.000) 1.279 3.573 ( 0.352 0.000 0.000) 0.352 3.604 ( 1.037 0.000 0.000) 1.037 3.625 ( -0.079 0.000 0.000) 0.079 3.799 ( 0.484 0.000 0.000) 0.484 3.816 ( -0.193 0.000 0.000) 0.193 3.853 ( 1.118 0.000 0.000) 1.118 3.916 ( -1.402 0.000 0.000) 1.402 4.150 ( 0.235 0.000 0.000) 0.235 4.151 ( 0.225 0.000 0.000) 0.225 4.283 ( 0.567 0.000 0.000) 0.567 4.310 ( -0.486 0.000 0.000) 0.486 4.602 ( 0.348 0.000 0.000) 0.348 4.622 ( -0.441 0.000 0.000) 0.441 4.748 ( 2.148 0.000 0.000) 2.148 4.866 ( -2.713 0.000 0.000) 2.713 5.028 ( 2.332 0.000 0.000) 2.332 5.117 ( -1.425 0.000 0.000) 1.425 5.349 ( 1.063 0.000 0.000) 1.063 5.407 ( -1.309 0.000 0.000) 1.309 5.666 ( 1.159 0.000 0.000) 1.159 5.720 ( -1.020 0.000 0.000) 1.020 6.018 ( 0.607 0.000 0.000) 0.607 6.057 ( -1.314 0.000 0.000) 1.314 6.120 ( 1.735 0.000 0.000) 1.735 6.179 ( -0.834 0.000 0.000) 0.834 6.229 ( 1.948 0.000 0.000) 1.948 6.332 ( -1.987 0.000 0.000) 1.987 6.842 ( 2.060 0.000 0.000) 2.060 6.961 ( -2.765 0.000 0.000) 2.765 7.043 ( 1.102 0.000 0.000) 1.102 7.102 ( -1.279 0.000 0.000) 1.279 7.198 ( 0.825 0.000 0.000) 0.825 7.242 ( -0.938 0.000 0.000) 0.938 7.507 ( 2.538 0.000 0.000) 2.538 7.543 ( 0.828 0.000 0.000) 0.828 7.547 ( 0.286 0.000 0.000) 0.286 7.588 ( 1.548 0.000 0.000) 1.548 7.589 ( -1.115 0.000 0.000) 1.115 7.628 ( 2.204 0.000 0.000) 2.204 7.643 ( -0.855 0.000 0.000) 0.855 7.695 ( 3.067 0.000 0.000) 3.067 7.701 ( -0.315 0.000 0.000) 0.315 7.746 ( -0.626 0.000 0.000) 0.626 7.749 ( 0.420 0.000 0.000) 0.420 7.754 ( -1.392 0.000 0.000) 1.392 7.762 ( -0.360 0.000 0.000) 0.360 7.779 ( 1.365 0.000 0.000) 1.365 7.817 ( -1.218 0.000 0.000) 1.218 7.834 ( 0.083 0.000 0.000) 0.083 7.847 ( -1.086 0.000 0.000) 1.086 7.890 ( 1.132 0.000 0.000) 1.132 7.916 ( -3.043 0.000 0.000) 3.043 7.958 ( -1.674 0.000 0.000) 1.674 8.753 ( 0.122 0.000 0.000) 0.122 8.763 ( -0.303 0.000 0.000) 0.303 8.780 ( 0.117 0.000 0.000) 0.117 8.813 ( -1.377 0.000 0.000) 1.377 8.832 ( 0.715 0.000 0.000) 0.715 8.849 ( 0.342 0.000 0.000) 0.342 8.859 ( -0.207 0.000 0.000) 0.207 8.865 ( -0.308 0.000 0.000) 0.308 9.324 ( -0.495 0.000 0.000) 0.495 9.349 ( -1.642 0.000 0.000) 1.642 9.409 ( 2.735 0.000 0.000) 2.735 9.436 ( 2.042 0.000 0.000) 2.042 9.606 ( -1.660 0.000 0.000) 1.660 9.628 ( -2.766 0.000 0.000) 2.766 9.736 ( 2.002 0.000 0.000) 2.002 9.763 ( 0.406 0.000 0.000) 0.406 10.508 ( 0.180 0.000 0.000) 0.180 10.518 ( -0.223 0.000 0.000) 0.223 10.532 ( 0.524 0.000 0.000) 0.524 10.558 ( -0.513 0.000 0.000) 0.513 10.624 ( 0.152 0.000 0.000) 0.152 10.635 ( -0.284 0.000 0.000) 0.284 10.856 ( 0.479 0.000 0.000) 0.479 10.878 ( -0.400 0.000 0.000) 0.400 10.963 ( 0.159 0.000 0.000) 0.159 10.973 ( -0.277 0.000 0.000) 0.277 11.185 ( 0.219 0.000 0.000) 0.219 11.186 ( 0.129 0.000 0.000) 0.129 11.452 ( 0.147 0.000 0.000) 0.147 11.460 ( -0.179 0.000 0.000) 0.179 11.466 ( 0.026 0.000 0.000) 0.026 11.469 ( -0.078 0.000 0.000) 0.078 11.489 ( 0.127 0.000 0.000) 0.127 11.495 ( -0.128 0.000 0.000) 0.128 11.500 ( 0.307 0.000 0.000) 0.307 11.516 ( -0.323 0.000 0.000) 0.323 11.641 ( 0.361 0.000 0.000) 0.361 11.659 ( -0.351 0.000 0.000) 0.351 11.697 ( 0.150 0.000 0.000) 0.150 11.704 ( -0.138 0.000 0.000) 0.138 12.091 ( -0.189 0.000 0.000) 0.189 12.096 ( -0.405 0.000 0.000) 0.405 12.156 ( 0.518 0.000 0.000) 0.518 12.171 ( -0.130 0.000 0.000) 0.130 12.185 ( 0.721 0.000 0.000) 0.721 12.218 ( 0.534 0.000 0.000) 0.534 12.226 ( -0.987 0.000 0.000) 0.987 12.241 ( -0.301 0.000 0.000) 0.301 12.301 ( 0.457 0.000 0.000) 0.457 12.321 ( -0.343 0.000 0.000) 0.343 12.369 ( 0.351 0.000 0.000) 0.351 12.387 ( -0.378 0.000 0.000) 0.378 12.397 ( 0.607 0.000 0.000) 0.607 12.427 ( -0.570 0.000 0.000) 0.570 12.484 ( 0.254 0.000 0.000) 0.254 12.495 ( -0.212 0.000 0.000) 0.212 12.498 ( 0.047 0.000 0.000) 0.047 12.499 ( 0.014 0.000 0.000) 0.014 12.505 ( 0.217 0.000 0.000) 0.217 12.518 ( -0.289 0.000 0.000) 0.289 12.648 ( 1.114 0.000 0.000) 1.114 12.660 ( 0.019 0.000 0.000) 0.019 12.665 ( -0.191 0.000 0.000) 0.191 12.682 ( 0.439 0.000 0.000) 0.439 12.699 ( -0.247 0.000 0.000) 0.247 12.713 ( -1.726 0.000 0.000) 1.726 12.773 ( 1.182 0.000 0.000) 1.182 12.801 ( 0.070 0.000 0.000) 0.070 12.808 ( -0.218 0.000 0.000) 0.218 12.809 ( -0.513 0.000 0.000) 0.513 12.884 ( 0.260 0.000 0.000) 0.260 12.916 ( -1.211 0.000 0.000) 1.211 12.947 ( 0.740 0.000 0.000) 0.740 12.980 ( -0.573 0.000 0.000) 0.573 12.994 ( 1.341 0.000 0.000) 1.341 13.040 ( -0.668 0.000 0.000) 0.668 13.059 ( 0.020 0.000 0.000) 0.020 13.060 ( -0.011 0.000 0.000) 0.011 13.105 ( 0.874 0.000 0.000) 0.874 13.146 ( -0.761 0.000 0.000) 0.761 13.204 ( 0.442 0.000 0.000) 0.442 13.225 ( -0.387 0.000 0.000) 0.387 13.288 ( 0.394 0.000 0.000) 0.394 13.307 ( -0.386 0.000 0.000) 0.386 13.603 ( 0.006 0.000 0.000) 0.006 13.605 ( -0.061 0.000 0.000) 0.061 13.809 ( 0.294 0.000 0.000) 0.294 13.823 ( -0.285 0.000 0.000) 0.285 13.880 ( 0.270 0.000 0.000) 0.270 13.893 ( -0.249 0.000 0.000) 0.249 13.955 ( 0.218 0.000 0.000) 0.218 13.966 ( -0.236 0.000 0.000) 0.236 ======================= Grid point 2 (3/27) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -10.976 0.000 0.000) 10.976 0.574 ( 10.976 0.000 0.000) 10.976 0.837 ( -7.347 0.000 0.000) 7.347 0.837 ( 7.347 0.000 0.000) 7.347 1.039 ( -6.971 0.000 0.000) 6.971 1.039 ( 6.971 0.000 0.000) 6.971 1.176 ( -2.758 0.000 0.000) 2.758 1.176 ( 2.758 0.000 0.000) 2.758 1.207 ( -4.367 0.000 0.000) 4.367 1.207 ( 4.367 0.000 0.000) 4.367 1.502 ( -2.505 0.000 0.000) 2.505 1.502 ( 2.505 0.000 0.000) 2.505 1.534 ( -1.385 0.000 0.000) 1.385 1.534 ( 1.385 0.000 0.000) 1.385 1.608 ( -0.779 0.000 0.000) 0.779 1.608 ( 0.779 0.000 0.000) 0.779 1.622 ( -2.337 0.000 0.000) 2.337 1.622 ( 2.337 0.000 0.000) 2.337 1.737 ( -3.491 0.000 0.000) 3.491 1.737 ( 3.491 0.000 0.000) 3.491 1.891 ( -0.987 0.000 0.000) 0.987 1.891 ( 0.987 0.000 0.000) 0.987 1.990 ( -5.982 0.000 0.000) 5.982 1.990 ( 5.982 0.000 0.000) 5.982 2.137 ( -1.225 0.000 0.000) 1.225 2.137 ( 1.225 0.000 0.000) 1.225 2.337 ( -2.026 0.000 0.000) 2.026 2.337 ( 2.026 0.000 0.000) 2.026 2.563 ( -0.980 0.000 0.000) 0.980 2.563 ( 0.980 0.000 0.000) 0.980 2.657 ( -3.318 0.000 0.000) 3.318 2.657 ( 3.318 0.000 0.000) 3.318 2.802 ( -0.140 0.000 0.000) 0.140 2.802 ( 0.140 0.000 0.000) 0.140 2.833 ( -0.420 0.000 0.000) 0.420 2.833 ( 0.420 0.000 0.000) 0.420 2.896 ( -0.038 0.000 0.000) 0.038 2.896 ( 0.038 0.000 0.000) 0.038 2.943 ( -0.124 0.000 0.000) 0.124 2.943 ( 0.124 0.000 0.000) 0.124 3.043 ( -1.473 0.000 0.000) 1.473 3.043 ( 1.473 0.000 0.000) 1.473 3.376 ( -0.859 0.000 0.000) 0.859 3.376 ( 0.859 0.000 0.000) 0.859 3.489 ( -1.202 0.000 0.000) 1.202 3.489 ( 1.202 0.000 0.000) 1.202 3.567 ( -0.886 0.000 0.000) 0.886 3.567 ( 0.886 0.000 0.000) 0.886 3.620 ( -0.493 0.000 0.000) 0.493 3.620 ( 0.493 0.000 0.000) 0.493 3.809 ( -0.477 0.000 0.000) 0.477 3.809 ( 0.477 0.000 0.000) 0.477 3.883 ( -1.758 0.000 0.000) 1.758 3.883 ( 1.758 0.000 0.000) 1.758 4.153 ( -0.048 0.000 0.000) 0.048 4.153 ( 0.048 0.000 0.000) 0.048 4.297 ( -0.752 0.000 0.000) 0.752 4.297 ( 0.752 0.000 0.000) 0.752 4.611 ( -0.553 0.000 0.000) 0.553 4.611 ( 0.553 0.000 0.000) 0.553 4.804 ( -3.228 0.000 0.000) 3.228 4.804 ( 3.228 0.000 0.000) 3.228 5.078 ( -2.417 0.000 0.000) 2.417 5.078 ( 2.417 0.000 0.000) 2.417 5.376 ( -1.637 0.000 0.000) 1.637 5.376 ( 1.637 0.000 0.000) 1.637 5.693 ( -1.500 0.000 0.000) 1.500 5.693 ( 1.500 0.000 0.000) 1.500 6.034 ( -1.003 0.000 0.000) 1.003 6.034 ( 1.003 0.000 0.000) 1.003 6.153 ( -1.588 0.000 0.000) 1.588 6.153 ( 1.588 0.000 0.000) 1.588 6.281 ( -2.930 0.000 0.000) 2.930 6.281 ( 2.930 0.000 0.000) 2.930 6.897 ( -3.306 0.000 0.000) 3.306 6.897 ( 3.306 0.000 0.000) 3.306 7.071 ( -1.668 0.000 0.000) 1.668 7.071 ( 1.668 0.000 0.000) 1.668 7.219 ( -1.218 0.000 0.000) 1.218 7.219 ( 1.218 0.000 0.000) 1.218 7.548 ( -0.868 0.000 0.000) 0.868 7.548 ( 0.868 0.000 0.000) 0.868 7.564 ( -1.244 0.000 0.000) 1.244 7.564 ( 1.244 0.000 0.000) 1.244 7.618 ( -1.497 0.000 0.000) 1.497 7.618 ( 1.497 0.000 0.000) 1.497 7.679 ( -2.391 0.000 0.000) 2.391 7.679 ( 2.391 0.000 0.000) 2.391 7.728 ( -0.530 0.000 0.000) 0.530 7.728 ( 0.530 0.000 0.000) 0.530 7.758 ( -0.375 0.000 0.000) 0.375 7.758 ( 0.375 0.000 0.000) 0.375 7.765 ( -3.587 0.000 0.000) 3.587 7.765 ( 3.587 0.000 0.000) 3.587 7.837 ( -0.180 0.000 0.000) 0.180 7.837 ( 0.180 0.000 0.000) 0.180 7.840 ( -4.092 0.000 0.000) 4.092 7.840 ( 4.092 0.000 0.000) 4.092 7.921 ( -1.889 0.000 0.000) 1.889 7.921 ( 1.889 0.000 0.000) 1.889 8.757 ( -0.297 0.000 0.000) 0.297 8.757 ( 0.297 0.000 0.000) 0.297 8.790 ( -0.864 0.000 0.000) 0.864 8.790 ( 0.864 0.000 0.000) 0.864 8.848 ( -0.772 0.000 0.000) 0.772 8.848 ( 0.772 0.000 0.000) 0.772 8.857 ( -0.449 0.000 0.000) 0.449 8.857 ( 0.449 0.000 0.000) 0.449 9.326 ( -0.675 0.000 0.000) 0.675 9.326 ( 0.675 0.000 0.000) 0.675 9.452 ( -0.924 0.000 0.000) 0.924 9.452 ( 0.924 0.000 0.000) 0.924 9.589 ( -0.654 0.000 0.000) 0.654 9.589 ( 0.654 0.000 0.000) 0.654 9.762 ( -0.652 0.000 0.000) 0.652 9.762 ( 0.652 0.000 0.000) 0.652 10.513 ( -0.298 0.000 0.000) 0.298 10.513 ( 0.298 0.000 0.000) 0.298 10.545 ( -0.724 0.000 0.000) 0.724 10.545 ( 0.724 0.000 0.000) 0.724 10.629 ( -0.304 0.000 0.000) 0.304 10.629 ( 0.304 0.000 0.000) 0.304 10.868 ( -0.617 0.000 0.000) 0.617 10.868 ( 0.617 0.000 0.000) 0.617 10.967 ( -0.289 0.000 0.000) 0.289 10.967 ( 0.289 0.000 0.000) 0.289 11.188 ( -0.039 0.000 0.000) 0.039 11.188 ( 0.039 0.000 0.000) 0.039 11.456 ( -0.220 0.000 0.000) 0.220 11.456 ( 0.220 0.000 0.000) 0.220 11.467 ( -0.067 0.000 0.000) 0.067 11.467 ( 0.067 0.000 0.000) 0.067 11.492 ( -0.180 0.000 0.000) 0.180 11.492 ( 0.180 0.000 0.000) 0.180 11.508 ( -0.453 0.000 0.000) 0.453 11.508 ( 0.453 0.000 0.000) 0.453 11.650 ( -0.491 0.000 0.000) 0.491 11.650 ( 0.491 0.000 0.000) 0.491 11.700 ( -0.200 0.000 0.000) 0.200 11.700 ( 0.200 0.000 0.000) 0.200 12.090 ( -0.103 0.000 0.000) 0.103 12.090 ( 0.103 0.000 0.000) 0.103 12.166 ( -0.418 0.000 0.000) 0.418 12.166 ( 0.418 0.000 0.000) 0.418 12.204 ( -1.113 0.000 0.000) 1.113 12.204 ( 1.113 0.000 0.000) 1.113 12.231 ( -0.682 0.000 0.000) 0.682 12.231 ( 0.682 0.000 0.000) 0.682 12.312 ( -0.539 0.000 0.000) 0.539 12.312 ( 0.539 0.000 0.000) 0.539 12.378 ( -0.501 0.000 0.000) 0.501 12.378 ( 0.501 0.000 0.000) 0.501 12.412 ( -0.837 0.000 0.000) 0.837 12.412 ( 0.837 0.000 0.000) 0.837 12.490 ( -0.326 0.000 0.000) 0.326 12.490 ( 0.326 0.000 0.000) 0.326 12.499 ( -0.028 0.000 0.000) 0.028 12.499 ( 0.028 0.000 0.000) 0.028 12.511 ( -0.369 0.000 0.000) 0.369 12.511 ( 0.369 0.000 0.000) 0.369 12.661 ( -0.158 0.000 0.000) 0.158 12.661 ( 0.158 0.000 0.000) 0.158 12.677 ( -1.766 0.000 0.000) 1.766 12.677 ( 1.766 0.000 0.000) 1.766 12.692 ( -0.475 0.000 0.000) 0.475 12.692 ( 0.475 0.000 0.000) 0.475 12.794 ( -0.941 0.000 0.000) 0.941 12.794 ( 0.941 0.000 0.000) 0.941 12.803 ( -0.186 0.000 0.000) 0.186 12.803 ( 0.186 0.000 0.000) 0.186 12.895 ( -0.872 0.000 0.000) 0.872 12.895 ( 0.872 0.000 0.000) 0.872 12.965 ( -0.916 0.000 0.000) 0.916 12.965 ( 0.916 0.000 0.000) 0.916 13.021 ( -1.239 0.000 0.000) 1.239 13.021 ( 1.239 0.000 0.000) 1.239 13.059 ( -0.042 0.000 0.000) 0.042 13.059 ( 0.042 0.000 0.000) 0.042 13.126 ( -1.166 0.000 0.000) 1.166 13.126 ( 1.166 0.000 0.000) 1.166 13.215 ( -0.579 0.000 0.000) 0.579 13.215 ( 0.579 0.000 0.000) 0.579 13.297 ( -0.549 0.000 0.000) 0.549 13.297 ( 0.549 0.000 0.000) 0.549 13.603 ( -0.050 0.000 0.000) 0.050 13.603 ( 0.050 0.000 0.000) 0.050 13.816 ( -0.410 0.000 0.000) 0.410 13.816 ( 0.410 0.000 0.000) 0.410 13.886 ( -0.366 0.000 0.000) 0.366 13.886 ( 0.366 0.000 0.000) 0.366 13.960 ( -0.321 0.000 0.000) 0.321 13.960 ( 0.321 0.000 0.000) 0.321 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 0.000 21.100 0.000) 21.100 0.511 ( 0.000 26.105 0.000) 26.105 1.094 ( 0.000 26.048 0.000) 26.048 1.104 ( 0.000 12.565 0.000) 12.565 1.110 ( 0.000 0.865 0.000) 0.865 1.132 ( 0.000 0.031 0.000) 0.031 1.175 ( 0.000 5.289 0.000) 5.289 1.258 ( 0.000 1.078 0.000) 1.078 1.336 ( 0.000 7.364 0.000) 7.364 1.372 ( 0.000 4.695 0.000) 4.695 1.505 ( 0.000 -2.436 0.000) 2.436 1.506 ( 0.000 -1.733 0.000) 1.733 1.544 ( 0.000 -0.584 0.000) 0.584 1.562 ( 0.000 -2.983 0.000) 2.983 1.584 ( 0.000 -3.931 0.000) 3.931 1.643 ( 0.000 -3.818 0.000) 3.818 1.687 ( 0.000 -1.843 0.000) 1.843 1.702 ( 0.000 0.950 0.000) 0.950 1.711 ( 0.000 4.786 0.000) 4.786 1.849 ( 0.000 0.243 0.000) 0.243 1.987 ( 0.000 5.786 0.000) 5.786 2.015 ( 0.000 7.610 0.000) 7.610 2.096 ( 0.000 -2.048 0.000) 2.048 2.107 ( 0.000 -0.185 0.000) 0.185 2.173 ( 0.000 6.867 0.000) 6.867 2.311 ( 0.000 -4.686 0.000) 4.686 2.413 ( 0.000 0.845 0.000) 0.845 2.508 ( 0.000 23.223 0.000) 23.223 2.527 ( 0.000 -3.375 0.000) 3.375 2.528 ( 0.000 -3.122 0.000) 3.122 2.563 ( 0.000 25.083 0.000) 25.083 2.680 ( 0.000 4.977 0.000) 4.977 2.768 ( 0.000 -10.299 0.000) 10.299 2.784 ( 0.000 0.495 0.000) 0.495 2.862 ( 0.000 1.745 0.000) 1.745 2.875 ( 0.000 -5.412 0.000) 5.412 2.897 ( 0.000 -4.305 0.000) 4.305 2.915 ( 0.000 2.714 0.000) 2.714 2.940 ( 0.000 0.862 0.000) 0.862 2.981 ( 0.000 1.755 0.000) 1.755 3.229 ( 0.000 -12.155 0.000) 12.155 3.256 ( 0.000 33.267 0.000) 33.267 3.263 ( 0.000 35.177 0.000) 35.177 3.266 ( 0.000 -12.696 0.000) 12.696 3.379 ( 0.000 -4.057 0.000) 4.057 3.410 ( 0.000 -5.941 0.000) 5.941 3.423 ( 0.000 -5.561 0.000) 5.561 3.461 ( 0.000 -5.004 0.000) 5.004 3.774 ( 0.000 10.907 0.000) 10.907 3.784 ( 0.000 10.961 0.000) 10.961 3.928 ( 0.000 7.595 0.000) 7.595 3.948 ( 0.000 8.491 0.000) 8.491 3.949 ( 0.000 9.957 0.000) 9.957 4.024 ( 0.000 6.966 0.000) 6.966 4.166 ( 0.000 0.633 0.000) 0.633 4.196 ( 0.000 2.834 0.000) 2.834 4.615 ( 0.000 29.820 0.000) 29.820 4.655 ( 0.000 30.648 0.000) 30.648 4.775 ( 0.000 6.488 0.000) 6.488 4.864 ( 0.000 22.649 0.000) 22.649 4.917 ( 0.000 24.529 0.000) 24.529 5.001 ( 0.000 6.562 0.000) 6.562 5.003 ( 0.000 9.372 0.000) 9.372 5.165 ( 0.000 2.484 0.000) 2.484 5.252 ( 0.000 -8.708 0.000) 8.708 5.364 ( 0.000 -12.432 0.000) 12.432 5.500 ( 0.000 -17.270 0.000) 17.270 5.603 ( 0.000 -14.166 0.000) 14.166 5.911 ( 0.000 -9.442 0.000) 9.442 5.962 ( 0.000 -9.981 0.000) 9.981 5.981 ( 0.000 -10.380 0.000) 10.380 6.058 ( 0.000 -10.790 0.000) 10.790 6.247 ( 0.000 3.088 0.000) 3.088 6.347 ( 0.000 2.380 0.000) 2.380 6.737 ( 0.000 -7.982 0.000) 7.982 6.829 ( 0.000 -14.301 0.000) 14.301 6.987 ( 0.000 -6.721 0.000) 6.721 6.994 ( 0.000 -12.823 0.000) 12.823 7.011 ( 0.000 -17.173 0.000) 17.173 7.059 ( 0.000 -19.098 0.000) 19.098 7.434 ( 0.000 -4.664 0.000) 4.664 7.439 ( 0.000 -2.609 0.000) 2.609 7.475 ( 0.000 -6.741 0.000) 6.741 7.537 ( 0.000 -2.656 0.000) 2.656 7.538 ( 0.000 -1.451 0.000) 1.451 7.625 ( 0.000 -2.672 0.000) 2.672 7.628 ( 0.000 -3.066 0.000) 3.066 7.628 ( 0.000 -1.737 0.000) 1.737 7.681 ( 0.000 -0.382 0.000) 0.382 7.704 ( 0.000 -5.165 0.000) 5.165 7.726 ( 0.000 -2.496 0.000) 2.496 7.758 ( 0.000 -0.460 0.000) 0.460 7.761 ( 0.000 1.272 0.000) 1.272 7.785 ( 0.000 3.934 0.000) 3.934 7.835 ( 0.000 -0.478 0.000) 0.478 7.844 ( 0.000 -5.267 0.000) 5.267 7.855 ( 0.000 -2.146 0.000) 2.146 7.872 ( 0.000 2.973 0.000) 2.973 7.977 ( 0.000 0.000 0.000) 0.000 7.980 ( 0.000 0.921 0.000) 0.921 8.775 ( 0.000 -0.132 0.000) 0.132 8.797 ( 0.000 1.047 0.000) 1.047 8.825 ( 0.000 -0.542 0.000) 0.542 8.830 ( 0.000 -1.063 0.000) 1.063 8.839 ( 0.000 3.064 0.000) 3.064 8.872 ( 0.000 2.363 0.000) 2.363 8.877 ( 0.000 1.180 0.000) 1.180 8.917 ( 0.000 2.337 0.000) 2.337 9.296 ( 0.000 -3.704 0.000) 3.704 9.335 ( 0.000 -2.853 0.000) 2.853 9.344 ( 0.000 -3.579 0.000) 3.579 9.379 ( 0.000 -1.818 0.000) 1.818 9.604 ( 0.000 -1.560 0.000) 1.560 9.666 ( 0.000 -1.567 0.000) 1.567 9.674 ( 0.000 -0.589 0.000) 0.589 9.727 ( 0.000 -2.772 0.000) 2.772 10.534 ( 0.000 1.341 0.000) 1.341 10.540 ( 0.000 3.197 0.000) 3.197 10.547 ( 0.000 2.426 0.000) 2.426 10.557 ( 0.000 0.502 0.000) 0.502 10.667 ( 0.000 3.215 0.000) 3.215 10.677 ( 0.000 2.738 0.000) 2.738 10.872 ( 0.000 0.922 0.000) 0.922 10.895 ( 0.000 -0.498 0.000) 0.498 10.953 ( 0.000 -0.777 0.000) 0.777 10.954 ( 0.000 0.910 0.000) 0.910 11.157 ( 0.000 -2.367 0.000) 2.367 11.165 ( 0.000 -1.953 0.000) 1.953 11.394 ( 0.000 -0.081 0.000) 0.081 11.399 ( 0.000 -0.142 0.000) 0.142 11.444 ( 0.000 0.542 0.000) 0.542 11.452 ( 0.000 1.261 0.000) 1.261 11.592 ( 0.000 5.944 0.000) 5.944 11.605 ( 0.000 5.410 0.000) 5.410 11.616 ( 0.000 5.811 0.000) 5.811 11.617 ( 0.000 5.434 0.000) 5.434 11.685 ( 0.000 4.581 0.000) 4.581 11.710 ( 0.000 4.525 0.000) 4.525 11.747 ( 0.000 5.287 0.000) 5.287 11.748 ( 0.000 4.754 0.000) 4.754 12.073 ( 0.000 -2.050 0.000) 2.050 12.074 ( 0.000 -1.905 0.000) 1.905 12.124 ( 0.000 -2.272 0.000) 2.272 12.148 ( 0.000 -2.101 0.000) 2.101 12.177 ( 0.000 -0.274 0.000) 0.274 12.207 ( 0.000 -0.668 0.000) 0.668 12.235 ( 0.000 -0.396 0.000) 0.396 12.236 ( 0.000 -0.638 0.000) 0.638 12.273 ( 0.000 -2.722 0.000) 2.722 12.294 ( 0.000 -3.066 0.000) 3.066 12.308 ( 0.000 -5.207 0.000) 5.207 12.324 ( 0.000 -5.749 0.000) 5.749 12.379 ( 0.000 -0.138 0.000) 0.138 12.399 ( 0.000 -1.687 0.000) 1.687 12.453 ( 0.000 -1.685 0.000) 1.685 12.454 ( 0.000 -2.351 0.000) 2.351 12.529 ( 0.000 1.480 0.000) 1.480 12.536 ( 0.000 2.014 0.000) 2.014 12.559 ( 0.000 3.001 0.000) 3.001 12.570 ( 0.000 2.381 0.000) 2.381 12.647 ( 0.000 1.634 0.000) 1.634 12.649 ( 0.000 2.850 0.000) 2.850 12.693 ( 0.000 3.125 0.000) 3.125 12.697 ( 0.000 2.335 0.000) 2.335 12.725 ( 0.000 2.766 0.000) 2.766 12.739 ( 0.000 -0.564 0.000) 0.564 12.779 ( 0.000 1.412 0.000) 1.412 12.800 ( 0.000 0.653 0.000) 0.653 12.809 ( 0.000 1.512 0.000) 1.512 12.835 ( 0.000 0.852 0.000) 0.852 12.884 ( 0.000 0.521 0.000) 0.521 12.915 ( 0.000 -0.894 0.000) 0.894 12.951 ( 0.000 -2.160 0.000) 2.160 12.962 ( 0.000 1.934 0.000) 1.934 13.002 ( 0.000 1.699 0.000) 1.699 13.049 ( 0.000 0.334 0.000) 0.334 13.050 ( 0.000 -2.931 0.000) 2.931 13.060 ( 0.000 0.153 0.000) 0.153 13.079 ( 0.000 -1.093 0.000) 1.093 13.133 ( 0.000 -1.926 0.000) 1.926 13.183 ( 0.000 -1.365 0.000) 1.365 13.212 ( 0.000 -1.388 0.000) 1.388 13.266 ( 0.000 -1.450 0.000) 1.450 13.294 ( 0.000 -1.559 0.000) 1.559 13.471 ( 0.000 -11.808 0.000) 11.808 13.478 ( 0.000 -11.252 0.000) 11.252 13.641 ( 0.000 -15.169 0.000) 15.169 13.651 ( 0.000 -15.170 0.000) 15.170 13.721 ( 0.000 -14.062 0.000) 14.062 13.740 ( 0.000 -14.261 0.000) 14.261 13.807 ( 0.000 -13.392 0.000) 13.392 13.820 ( 0.000 -13.652 0.000) 13.652 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 15.476 11.518 0.000) 19.292 0.666 ( 12.721 16.983 0.000) 21.218 1.031 ( -4.507 7.694 0.000) 8.917 1.089 ( -2.258 6.079 0.000) 6.484 1.119 ( 0.156 14.534 0.000) 14.534 1.161 ( 1.873 5.323 0.000) 5.643 1.172 ( -0.300 8.277 0.000) 8.283 1.206 ( -2.866 3.253 0.000) 4.335 1.366 ( -0.676 5.624 0.000) 5.664 1.390 ( 1.718 5.642 0.000) 5.898 1.497 ( -0.229 -1.893 0.000) 1.907 1.508 ( 0.684 -0.002 0.000) 0.684 1.539 ( -0.213 -1.511 0.000) 1.526 1.563 ( -2.740 -1.582 0.000) 3.164 1.563 ( -0.566 -2.402 0.000) 2.467 1.581 ( -0.810 -3.925 0.000) 4.008 1.674 ( -0.390 4.582 0.000) 4.599 1.689 ( -1.257 0.941 0.000) 1.571 1.752 ( 2.495 1.825 0.000) 3.091 1.785 ( -4.152 4.962 0.000) 6.470 1.930 ( -4.668 3.756 0.000) 5.991 1.987 ( -3.885 3.615 0.000) 5.306 2.106 ( 0.549 -0.127 0.000) 0.563 2.107 ( 0.496 -2.459 0.000) 2.508 2.218 ( 3.729 8.894 0.000) 9.644 2.312 ( -0.311 -2.862 0.000) 2.878 2.424 ( 1.124 9.860 0.000) 9.924 2.488 ( -1.668 19.875 0.000) 19.945 2.520 ( -0.523 1.153 0.000) 1.266 2.523 ( -0.217 0.961 0.000) 0.986 2.560 ( 0.977 14.449 0.000) 14.482 2.671 ( -1.603 10.538 0.000) 10.659 2.755 ( -1.648 -6.736 0.000) 6.935 2.757 ( -0.804 -9.836 0.000) 9.869 2.868 ( 0.608 1.400 0.000) 1.526 2.884 ( 0.790 -6.473 0.000) 6.521 2.898 ( -0.458 -3.072 0.000) 3.106 2.911 ( -0.153 0.713 0.000) 0.729 2.944 ( 0.333 1.932 0.000) 1.960 2.975 ( -0.712 1.658 0.000) 1.804 3.225 ( -0.087 -4.720 0.000) 4.721 3.243 ( -0.879 10.884 0.000) 10.920 3.269 ( 0.130 9.620 0.000) 9.621 3.269 ( 0.252 26.462 0.000) 26.463 3.387 ( 0.616 -4.032 0.000) 4.079 3.413 ( -0.759 -5.097 0.000) 5.153 3.429 ( 1.570 -5.363 0.000) 5.588 3.468 ( 0.252 -4.731 0.000) 4.738 3.776 ( 0.183 10.838 0.000) 10.840 3.783 ( -0.104 10.847 0.000) 10.848 3.934 ( 0.279 7.985 0.000) 7.990 3.946 ( -0.264 8.414 0.000) 8.419 3.958 ( 1.024 9.042 0.000) 9.100 4.012 ( -1.103 7.287 0.000) 7.370 4.172 ( 0.578 0.906 0.000) 1.074 4.194 ( -0.271 2.417 0.000) 2.433 4.620 ( 0.570 29.962 0.000) 29.967 4.649 ( -0.561 30.285 0.000) 30.290 4.796 ( 2.023 7.253 0.000) 7.530 4.863 ( -0.268 20.497 0.000) 20.499 4.913 ( -0.257 23.968 0.000) 23.969 4.949 ( -2.431 10.433 0.000) 10.712 5.071 ( 3.398 6.115 0.000) 6.996 5.157 ( -0.894 3.390 0.000) 3.505 5.260 ( 0.870 -9.256 0.000) 9.297 5.330 ( -2.447 -10.720 0.000) 10.995 5.517 ( 1.534 -16.696 0.000) 16.766 5.589 ( -1.389 -14.577 0.000) 14.643 5.917 ( 0.575 -9.480 0.000) 9.498 5.949 ( -0.885 -9.750 0.000) 9.790 5.998 ( 1.304 -10.636 0.000) 10.715 6.049 ( -0.877 -10.860 0.000) 10.895 6.265 ( 1.706 2.901 0.000) 3.365 6.341 ( -1.000 1.666 0.000) 1.943 6.754 ( 1.647 -8.439 0.000) 8.598 6.823 ( -0.758 -13.131 0.000) 13.153 6.973 ( -0.893 -8.224 0.000) 8.272 6.984 ( -0.856 -12.394 0.000) 12.423 7.021 ( 0.794 -16.899 0.000) 16.917 7.054 ( -0.562 -18.651 0.000) 18.660 7.453 ( 1.356 -5.297 0.000) 5.468 7.455 ( 1.199 -3.475 0.000) 3.677 7.487 ( 1.106 -6.398 0.000) 6.493 7.523 ( -0.524 -2.795 0.000) 2.844 7.563 ( 1.406 -2.025 0.000) 2.465 7.616 ( -0.850 -1.642 0.000) 1.849 7.636 ( 0.725 -2.593 0.000) 2.693 7.650 ( 1.936 -3.441 0.000) 3.949 7.689 ( -1.272 -4.507 0.000) 4.683 7.704 ( 1.828 -0.187 0.000) 1.837 7.716 ( -0.915 -2.472 0.000) 2.636 7.759 ( 0.485 0.608 0.000) 0.778 7.776 ( 1.448 0.406 0.000) 1.504 7.782 ( -0.385 3.455 0.000) 3.477 7.807 ( -2.944 -3.576 0.000) 4.633 7.840 ( 0.712 -0.206 0.000) 0.741 7.864 ( -0.974 2.229 0.000) 2.432 7.876 ( 1.789 -1.362 0.000) 2.249 7.934 ( -3.441 0.548 0.000) 3.484 7.964 ( -1.801 0.370 0.000) 1.838 8.773 ( -0.095 -0.021 0.000) 0.098 8.798 ( 0.108 1.146 0.000) 1.151 8.801 ( -1.651 0.023 0.000) 1.651 8.821 ( -0.989 0.221 0.000) 1.014 8.846 ( 0.593 2.772 0.000) 2.834 8.873 ( -0.443 1.864 0.000) 1.916 8.875 ( 0.263 2.337 0.000) 2.352 8.893 ( -1.058 3.267 0.000) 3.434 9.287 ( -0.193 -3.219 0.000) 3.225 9.319 ( -1.579 -2.870 0.000) 3.276 9.368 ( 2.263 -3.823 0.000) 4.443 9.402 ( 1.192 -3.281 0.000) 3.490 9.591 ( -0.902 -0.797 0.000) 1.203 9.623 ( -2.292 -0.231 0.000) 2.303 9.712 ( 1.743 -1.946 0.000) 2.613 9.733 ( 0.446 -2.760 0.000) 2.796 10.537 ( 0.331 1.275 0.000) 1.318 10.541 ( 0.090 2.982 0.000) 2.983 10.546 ( -0.116 2.499 0.000) 2.501 10.554 ( -0.320 0.643 0.000) 0.718 10.667 ( 0.035 3.168 0.000) 3.168 10.673 ( -0.290 2.910 0.000) 2.925 10.876 ( 0.410 0.770 0.000) 0.873 10.893 ( -0.253 -0.256 0.000) 0.360 10.953 ( -0.010 -0.691 0.000) 0.691 10.954 ( -0.040 0.621 0.000) 0.623 11.160 ( 0.253 -2.333 0.000) 2.347 11.165 ( 0.035 -2.039 0.000) 2.040 11.395 ( 0.105 -0.100 0.000) 0.145 11.399 ( -0.019 -0.220 0.000) 0.221 11.444 ( 0.077 0.645 0.000) 0.650 11.450 ( -0.154 1.151 0.000) 1.161 11.595 ( 0.341 5.936 0.000) 5.946 11.606 ( 0.169 5.396 0.000) 5.398 11.612 ( -0.323 5.841 0.000) 5.850 11.615 ( -0.161 5.358 0.000) 5.361 11.689 ( 0.367 4.604 0.000) 4.619 11.706 ( -0.333 4.551 0.000) 4.563 11.747 ( 0.037 5.214 0.000) 5.214 11.748 ( 0.009 4.838 0.000) 4.838 12.071 ( -0.125 -1.973 0.000) 1.977 12.073 ( -0.168 -1.995 0.000) 2.002 12.129 ( 0.466 -2.389 0.000) 2.434 12.146 ( -0.227 -2.252 0.000) 2.264 12.184 ( 0.690 -0.277 0.000) 0.744 12.213 ( 0.522 -0.667 0.000) 0.847 12.222 ( -0.920 -0.434 0.000) 1.017 12.236 ( -0.320 -0.599 0.000) 0.679 12.277 ( 0.338 -2.770 0.000) 2.790 12.291 ( -0.260 -3.043 0.000) 3.054 12.310 ( 0.215 -5.242 0.000) 5.246 12.321 ( -0.255 -5.610 0.000) 5.616 12.383 ( 0.327 -0.411 0.000) 0.526 12.396 ( -0.224 -1.501 0.000) 1.517 12.453 ( -0.008 -1.743 0.000) 1.743 12.454 ( -0.040 -2.246 0.000) 2.246 12.529 ( 0.063 1.557 0.000) 1.558 12.535 ( -0.144 1.932 0.000) 1.938 12.560 ( 0.122 2.951 0.000) 2.953 12.568 ( -0.189 2.486 0.000) 2.494 12.657 ( 0.940 1.713 0.000) 1.954 12.658 ( 0.728 2.708 0.000) 2.804 12.689 ( -0.363 3.038 0.000) 3.059 12.699 ( 0.084 2.435 0.000) 2.436 12.721 ( -0.324 2.429 0.000) 2.451 12.724 ( -1.156 0.123 0.000) 1.163 12.786 ( 0.589 1.236 0.000) 1.369 12.799 ( -0.085 0.828 0.000) 0.833 12.811 ( 0.205 1.375 0.000) 1.390 12.831 ( -0.442 0.958 0.000) 1.055 12.883 ( -0.027 0.287 0.000) 0.288 12.902 ( -0.912 -0.795 0.000) 1.210 12.963 ( 0.906 0.091 0.000) 0.910 12.972 ( 1.017 -0.404 0.000) 1.094 12.996 ( -0.525 1.754 0.000) 1.831 13.026 ( -1.408 -2.075 0.000) 2.508 13.058 ( 0.213 -0.166 0.000) 0.270 13.060 ( 0.010 0.163 0.000) 0.164 13.089 ( 0.892 -1.177 0.000) 1.477 13.126 ( -0.624 -1.775 0.000) 1.882 13.188 ( 0.447 -1.359 0.000) 1.430 13.209 ( -0.369 -1.372 0.000) 1.420 13.270 ( 0.381 -1.475 0.000) 1.523 13.290 ( -0.386 -1.549 0.000) 1.596 13.471 ( 0.053 -11.741 0.000) 11.741 13.477 ( -0.146 -11.349 0.000) 11.350 13.643 ( 0.244 -15.205 0.000) 15.207 13.652 ( -0.010 -15.402 0.000) 15.402 13.725 ( 0.292 -14.147 0.000) 14.150 13.737 ( -0.232 -14.246 0.000) 14.248 13.809 ( 0.178 -13.437 0.000) 13.438 13.818 ( -0.205 -13.620 0.000) 13.621 ======================= Grid point 7 (6/27) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -3.954 7.426 0.000) 8.413 0.847 ( 3.954 7.426 0.000) 8.413 0.970 ( -5.238 6.206 0.000) 8.121 0.970 ( 5.238 6.206 0.000) 8.121 1.162 ( -2.042 5.101 0.000) 5.494 1.162 ( 2.042 5.101 0.000) 5.494 1.172 ( -0.667 10.210 0.000) 10.232 1.172 ( 0.667 10.210 0.000) 10.232 1.368 ( -1.677 6.848 0.000) 7.050 1.368 ( 1.677 6.848 0.000) 7.050 1.516 ( -1.391 -0.698 0.000) 1.557 1.516 ( 1.391 -0.698 0.000) 1.557 1.536 ( -0.265 -0.654 0.000) 0.705 1.536 ( 0.265 -0.654 0.000) 0.705 1.568 ( -0.573 -3.734 0.000) 3.778 1.568 ( 0.573 -3.734 0.000) 3.778 1.673 ( -0.073 6.579 0.000) 6.580 1.673 ( 0.073 6.579 0.000) 6.580 1.758 ( -1.444 2.518 0.000) 2.902 1.758 ( 1.444 2.518 0.000) 2.902 1.901 ( -3.084 2.769 0.000) 4.145 1.901 ( 3.084 2.769 0.000) 4.145 2.113 ( -0.053 -1.337 0.000) 1.338 2.113 ( 0.053 -1.337 0.000) 1.338 2.285 ( -2.546 3.264 0.000) 4.139 2.285 ( 2.546 3.264 0.000) 4.139 2.453 ( -1.716 19.691 0.000) 19.766 2.453 ( 1.716 19.691 0.000) 19.766 2.518 ( -0.287 -0.585 0.000) 0.652 2.518 ( 0.287 -0.585 0.000) 0.652 2.611 ( -3.656 11.687 0.000) 12.245 2.611 ( 3.656 11.687 0.000) 12.245 2.745 ( -0.298 -10.201 0.000) 10.205 2.745 ( 0.298 -10.201 0.000) 10.205 2.883 ( -0.858 -0.674 0.000) 1.091 2.883 ( 0.858 -0.674 0.000) 1.091 2.902 ( -0.831 -4.249 0.000) 4.330 2.902 ( 0.831 -4.249 0.000) 4.330 2.956 ( -0.926 2.326 0.000) 2.504 2.956 ( 0.926 2.326 0.000) 2.504 3.229 ( -0.504 1.786 0.000) 1.855 3.229 ( 0.504 1.786 0.000) 1.855 3.271 ( -0.031 18.778 0.000) 18.778 3.271 ( 0.031 18.778 0.000) 18.778 3.399 ( -0.642 -4.100 0.000) 4.150 3.399 ( 0.642 -4.100 0.000) 4.150 3.459 ( -1.148 -4.708 0.000) 4.846 3.459 ( 1.148 -4.708 0.000) 4.846 3.780 ( -0.216 10.785 0.000) 10.787 3.780 ( 0.216 10.785 0.000) 10.787 3.939 ( -0.319 8.353 0.000) 8.359 3.939 ( 0.319 8.353 0.000) 8.359 3.985 ( -1.501 7.939 0.000) 8.080 3.985 ( 1.501 7.939 0.000) 8.080 4.185 ( -0.617 1.591 0.000) 1.707 4.185 ( 0.617 1.591 0.000) 1.707 4.635 ( -0.798 30.031 0.000) 30.041 4.635 ( 0.798 30.031 0.000) 30.041 4.842 ( -2.044 11.423 0.000) 11.604 4.842 ( 2.044 11.423 0.000) 11.604 4.915 ( -0.727 19.765 0.000) 19.778 4.915 ( 0.727 19.765 0.000) 19.778 5.126 ( -2.176 4.828 0.000) 5.296 5.126 ( 2.176 4.828 0.000) 5.296 5.287 ( -1.808 -9.962 0.000) 10.125 5.287 ( 1.808 -9.962 0.000) 10.125 5.554 ( -2.000 -15.591 0.000) 15.719 5.554 ( 2.000 -15.591 0.000) 15.719 5.932 ( -0.856 -9.571 0.000) 9.609 5.932 ( 0.856 -9.571 0.000) 9.609 6.026 ( -1.387 -10.832 0.000) 10.921 6.026 ( 1.387 -10.832 0.000) 10.921 6.307 ( -2.222 2.202 0.000) 3.128 6.307 ( 2.222 2.202 0.000) 3.128 6.794 ( -2.052 -10.214 0.000) 10.418 6.794 ( 2.052 -10.214 0.000) 10.418 6.968 ( -0.477 -10.795 0.000) 10.805 6.968 ( 0.477 -10.795 0.000) 10.805 7.038 ( -0.906 -17.694 0.000) 17.717 7.038 ( 0.906 -17.694 0.000) 17.717 7.469 ( -0.046 -4.936 0.000) 4.936 7.469 ( 0.046 -4.936 0.000) 4.936 7.510 ( -0.955 -4.907 0.000) 4.999 7.510 ( 0.955 -4.907 0.000) 4.999 7.592 ( -1.442 -1.730 0.000) 2.252 7.592 ( 1.442 -1.730 0.000) 2.252 7.658 ( -1.487 -3.186 0.000) 3.516 7.658 ( 1.487 -3.186 0.000) 3.516 7.690 ( -1.767 -2.775 0.000) 3.290 7.690 ( 1.767 -2.775 0.000) 3.290 7.749 ( -2.624 -2.042 0.000) 3.325 7.749 ( 2.624 -2.042 0.000) 3.325 7.771 ( -0.685 2.284 0.000) 2.384 7.771 ( 0.685 2.284 0.000) 2.384 7.826 ( -3.009 0.771 0.000) 3.106 7.826 ( 3.009 0.771 0.000) 3.106 7.868 ( -2.394 0.730 0.000) 2.503 7.868 ( 2.394 0.730 0.000) 2.503 7.919 ( -2.464 -0.436 0.000) 2.502 7.919 ( 2.464 -0.436 0.000) 2.502 8.777 ( -0.658 0.232 0.000) 0.698 8.777 ( 0.658 0.232 0.000) 0.698 8.804 ( -0.588 1.060 0.000) 1.212 8.804 ( 0.588 1.060 0.000) 1.212 8.860 ( -0.786 2.455 0.000) 2.578 8.860 ( 0.786 2.455 0.000) 2.578 8.882 ( -0.371 2.349 0.000) 2.378 8.882 ( 0.371 2.349 0.000) 2.378 9.294 ( -0.883 -2.913 0.000) 3.044 9.294 ( 0.883 -2.913 0.000) 3.044 9.405 ( -1.107 -4.400 0.000) 4.537 9.405 ( 1.107 -4.400 0.000) 4.537 9.588 ( -0.921 0.269 0.000) 0.959 9.588 ( 0.921 0.269 0.000) 0.959 9.735 ( -0.490 -2.530 0.000) 2.577 9.735 ( 0.490 -2.530 0.000) 2.577 10.543 ( -0.134 2.759 0.000) 2.762 10.543 ( 0.134 2.759 0.000) 2.762 10.545 ( -0.464 0.922 0.000) 1.032 10.545 ( 0.464 0.922 0.000) 1.032 10.669 ( -0.164 3.045 0.000) 3.049 10.669 ( 0.164 3.045 0.000) 3.049 10.885 ( -0.457 0.303 0.000) 0.548 10.885 ( 0.457 0.303 0.000) 0.548 10.953 ( -0.011 -0.072 0.000) 0.073 10.953 ( 0.011 -0.072 0.000) 0.073 11.164 ( -0.145 -2.217 0.000) 2.222 11.164 ( 0.145 -2.217 0.000) 2.222 11.398 ( -0.135 -0.157 0.000) 0.207 11.398 ( 0.135 -0.157 0.000) 0.207 11.447 ( -0.155 0.895 0.000) 0.908 11.447 ( 0.155 0.895 0.000) 0.908 11.604 ( -0.475 5.883 0.000) 5.902 11.604 ( 0.475 5.883 0.000) 5.902 11.611 ( -0.244 5.379 0.000) 5.384 11.611 ( 0.244 5.379 0.000) 5.384 11.698 ( -0.487 4.591 0.000) 4.616 11.698 ( 0.487 4.591 0.000) 4.616 11.748 ( -0.033 5.036 0.000) 5.036 11.748 ( 0.033 5.036 0.000) 5.036 12.070 ( -0.086 -1.907 0.000) 1.909 12.070 ( 0.086 -1.907 0.000) 1.909 12.139 ( -0.476 -2.440 0.000) 2.486 12.139 ( 0.476 -2.440 0.000) 2.486 12.202 ( -1.052 -0.331 0.000) 1.103 12.202 ( 1.052 -0.331 0.000) 1.103 12.225 ( -0.672 -0.665 0.000) 0.946 12.225 ( 0.672 -0.665 0.000) 0.946 12.284 ( -0.390 -2.898 0.000) 2.924 12.284 ( 0.390 -2.898 0.000) 2.924 12.316 ( -0.287 -5.417 0.000) 5.424 12.316 ( 0.287 -5.417 0.000) 5.424 12.390 ( -0.380 -0.991 0.000) 1.062 12.390 ( 0.380 -0.991 0.000) 1.062 12.453 ( -0.034 -1.986 0.000) 1.986 12.453 ( 0.034 -1.986 0.000) 1.986 12.531 ( -0.147 1.736 0.000) 1.743 12.531 ( 0.147 1.736 0.000) 1.743 12.564 ( -0.228 2.734 0.000) 2.743 12.564 ( 0.228 2.734 0.000) 2.743 12.671 ( -0.245 2.849 0.000) 2.859 12.671 ( 0.245 2.849 0.000) 2.859 12.689 ( -0.869 1.831 0.000) 2.027 12.689 ( 0.869 1.831 0.000) 2.027 12.714 ( -0.257 1.632 0.000) 1.652 12.714 ( 0.257 1.632 0.000) 1.652 12.796 ( -0.294 1.098 0.000) 1.137 12.796 ( 0.294 1.098 0.000) 1.137 12.819 ( -0.607 1.136 0.000) 1.288 12.819 ( 0.607 1.136 0.000) 1.288 12.887 ( -0.488 -0.282 0.000) 0.563 12.887 ( 0.488 -0.282 0.000) 0.563 12.982 ( -0.885 1.756 0.000) 1.967 12.982 ( 0.885 1.756 0.000) 1.967 12.998 ( -1.431 -2.257 0.000) 2.673 12.998 ( 1.431 -2.257 0.000) 2.673 13.060 ( -0.049 0.130 0.000) 0.139 13.060 ( 0.049 0.130 0.000) 0.139 13.109 ( -1.023 -1.444 0.000) 1.769 13.109 ( 1.023 -1.444 0.000) 1.769 13.199 ( -0.571 -1.355 0.000) 1.470 13.199 ( 0.571 -1.355 0.000) 1.470 13.280 ( -0.543 -1.519 0.000) 1.613 13.280 ( 0.543 -1.519 0.000) 1.613 13.473 ( -0.150 -11.563 0.000) 11.564 13.473 ( 0.150 -11.563 0.000) 11.564 13.649 ( -0.280 -15.316 0.000) 15.318 13.649 ( 0.280 -15.316 0.000) 15.318 13.731 ( -0.352 -14.208 0.000) 14.213 13.731 ( 0.352 -14.208 0.000) 14.213 13.813 ( -0.272 -13.535 0.000) 13.537 13.813 ( 0.272 -13.535 0.000) 13.537 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 0.000 18.082 0.000) 18.082 0.996 ( 0.000 19.746 0.000) 19.746 1.074 ( 0.000 -7.178 0.000) 7.178 1.129 ( 0.000 1.640 0.000) 1.640 1.168 ( 0.000 -1.611 0.000) 1.611 1.228 ( 0.000 8.795 0.000) 8.795 1.267 ( 0.000 -5.614 0.000) 5.614 1.368 ( 0.000 2.444 0.000) 2.444 1.403 ( 0.000 -0.820 0.000) 0.820 1.447 ( 0.000 -11.365 0.000) 11.365 1.457 ( 0.000 -0.518 0.000) 0.518 1.459 ( 0.000 -1.097 0.000) 1.097 1.487 ( 0.000 -0.271 0.000) 0.271 1.490 ( 0.000 -4.050 0.000) 4.050 1.516 ( 0.000 5.057 0.000) 5.057 1.558 ( 0.000 1.283 0.000) 1.283 1.724 ( 0.000 3.222 0.000) 3.222 1.832 ( 0.000 8.292 0.000) 8.292 1.846 ( 0.000 7.570 0.000) 7.570 1.858 ( 0.000 -3.372 0.000) 3.372 2.040 ( 0.000 -2.418 0.000) 2.418 2.053 ( 0.000 -0.860 0.000) 0.860 2.153 ( 0.000 8.308 0.000) 8.308 2.156 ( 0.000 -5.997 0.000) 5.997 2.174 ( 0.000 -13.031 0.000) 13.031 2.244 ( 0.000 -1.133 0.000) 1.133 2.260 ( 0.000 10.808 0.000) 10.808 2.472 ( 0.000 -1.539 0.000) 1.539 2.477 ( 0.000 -6.561 0.000) 6.561 2.481 ( 0.000 -0.039 0.000) 0.039 2.514 ( 0.000 -8.573 0.000) 8.573 2.556 ( 0.000 -7.666 0.000) 7.666 2.796 ( 0.000 0.153 0.000) 0.153 2.833 ( 0.000 0.641 0.000) 0.641 2.905 ( 0.000 1.878 0.000) 1.878 2.925 ( 0.000 -3.669 0.000) 3.669 2.938 ( 0.000 -0.936 0.000) 0.936 2.939 ( 0.000 -12.544 0.000) 12.544 2.996 ( 0.000 -0.187 0.000) 0.187 3.018 ( 0.000 -6.738 0.000) 6.738 3.328 ( 0.000 1.086 0.000) 1.086 3.333 ( 0.000 -0.807 0.000) 0.807 3.336 ( 0.000 1.410 0.000) 1.410 3.348 ( 0.000 -1.706 0.000) 1.706 3.632 ( 0.000 54.678 0.000) 54.678 3.803 ( 0.000 48.341 0.000) 48.341 3.947 ( 0.000 10.261 0.000) 10.261 3.972 ( 0.000 8.438 0.000) 8.438 4.067 ( 0.000 10.983 0.000) 10.983 4.079 ( 0.000 5.070 0.000) 5.070 4.081 ( 0.000 1.916 0.000) 1.916 4.107 ( 0.000 39.907 0.000) 39.907 4.144 ( 0.000 6.898 0.000) 6.898 4.166 ( 0.000 0.805 0.000) 0.805 4.172 ( 0.000 36.133 0.000) 36.133 4.228 ( 0.000 2.580 0.000) 2.580 4.794 ( 0.000 -42.162 0.000) 42.162 4.874 ( 0.000 -18.624 0.000) 18.624 4.891 ( 0.000 -27.523 0.000) 27.523 4.937 ( 0.000 -29.190 0.000) 29.190 5.040 ( 0.000 -9.958 0.000) 9.958 5.131 ( 0.000 4.523 0.000) 4.523 5.161 ( 0.000 7.005 0.000) 7.005 5.173 ( 0.000 -4.758 0.000) 4.758 5.381 ( 0.000 34.087 0.000) 34.087 5.410 ( 0.000 37.316 0.000) 37.316 5.518 ( 0.000 24.990 0.000) 24.990 5.602 ( 0.000 25.169 0.000) 25.169 5.744 ( 0.000 -1.232 0.000) 1.232 5.748 ( 0.000 -6.532 0.000) 6.532 5.804 ( 0.000 -0.726 0.000) 0.726 5.863 ( 0.000 -5.121 0.000) 5.121 6.228 ( 0.000 -21.018 0.000) 21.018 6.235 ( 0.000 -11.069 0.000) 11.069 6.386 ( 0.000 -28.529 0.000) 28.529 6.445 ( 0.000 -24.777 0.000) 24.777 6.613 ( 0.000 -13.282 0.000) 13.282 6.667 ( 0.000 -12.266 0.000) 12.266 6.699 ( 0.000 -3.122 0.000) 3.122 6.805 ( 0.000 -9.090 0.000) 9.090 7.361 ( 0.000 -1.902 0.000) 1.902 7.371 ( 0.000 -2.964 0.000) 2.964 7.409 ( 0.000 0.236 0.000) 0.236 7.459 ( 0.000 -4.288 0.000) 4.288 7.517 ( 0.000 -0.026 0.000) 0.026 7.546 ( 0.000 -3.044 0.000) 3.044 7.583 ( 0.000 -0.511 0.000) 0.511 7.599 ( 0.000 -1.368 0.000) 1.368 7.668 ( 0.000 0.768 0.000) 0.768 7.688 ( 0.000 -0.158 0.000) 0.158 7.689 ( 0.000 0.055 0.000) 0.055 7.740 ( 0.000 -4.385 0.000) 4.385 7.753 ( 0.000 0.848 0.000) 0.848 7.787 ( 0.000 1.089 0.000) 1.089 7.801 ( 0.000 -2.759 0.000) 2.759 7.815 ( 0.000 -1.286 0.000) 1.286 7.864 ( 0.000 3.296 0.000) 3.296 7.904 ( 0.000 -0.272 0.000) 0.272 7.980 ( 0.000 0.328 0.000) 0.328 7.986 ( 0.000 -0.126 0.000) 0.126 8.780 ( 0.000 0.525 0.000) 0.525 8.793 ( 0.000 -0.672 0.000) 0.672 8.813 ( 0.000 -0.438 0.000) 0.438 8.814 ( 0.000 -0.417 0.000) 0.417 8.922 ( 0.000 2.946 0.000) 2.946 8.931 ( 0.000 2.734 0.000) 2.734 8.931 ( 0.000 3.554 0.000) 3.554 8.957 ( 0.000 0.553 0.000) 0.553 9.227 ( 0.000 -1.618 0.000) 1.618 9.260 ( 0.000 -3.879 0.000) 3.879 9.275 ( 0.000 -1.727 0.000) 1.727 9.312 ( 0.000 -4.196 0.000) 4.196 9.599 ( 0.000 1.495 0.000) 1.495 9.646 ( 0.000 -0.113 0.000) 0.113 9.656 ( 0.000 -3.665 0.000) 3.665 9.657 ( 0.000 -0.970 0.000) 0.970 10.583 ( 0.000 2.624 0.000) 2.624 10.587 ( 0.000 1.704 0.000) 1.704 10.594 ( 0.000 1.355 0.000) 1.355 10.599 ( 0.000 1.504 0.000) 1.504 10.741 ( 0.000 4.210 0.000) 4.210 10.742 ( 0.000 3.744 0.000) 3.744 10.829 ( 0.000 -4.267 0.000) 4.267 10.834 ( 0.000 -4.446 0.000) 4.446 10.996 ( 0.000 4.265 0.000) 4.265 11.020 ( 0.000 4.367 0.000) 4.367 11.088 ( 0.000 -4.273 0.000) 4.273 11.106 ( 0.000 -3.762 0.000) 3.762 11.451 ( 0.000 4.081 0.000) 4.081 11.455 ( 0.000 4.210 0.000) 4.210 11.481 ( 0.000 1.525 0.000) 1.525 11.493 ( 0.000 1.174 0.000) 1.174 11.676 ( 0.000 1.712 0.000) 1.712 11.677 ( 0.000 2.073 0.000) 2.073 11.677 ( 0.000 1.197 0.000) 1.197 11.692 ( 0.000 1.095 0.000) 1.095 11.830 ( 0.000 9.060 0.000) 9.060 11.846 ( 0.000 8.372 0.000) 8.372 11.893 ( 0.000 8.522 0.000) 8.522 11.895 ( 0.000 8.597 0.000) 8.597 11.998 ( 0.000 -6.127 0.000) 6.127 12.001 ( 0.000 -5.548 0.000) 5.548 12.055 ( 0.000 -5.559 0.000) 5.559 12.070 ( 0.000 -6.840 0.000) 6.840 12.165 ( 0.000 -0.908 0.000) 0.908 12.175 ( 0.000 -2.015 0.000) 2.015 12.198 ( 0.000 -3.080 0.000) 3.080 12.204 ( 0.000 -2.704 0.000) 2.704 12.213 ( 0.000 -1.581 0.000) 1.581 12.226 ( 0.000 -0.666 0.000) 0.666 12.228 ( 0.000 -1.224 0.000) 1.224 12.231 ( 0.000 -2.236 0.000) 2.236 12.383 ( 0.000 0.210 0.000) 0.210 12.387 ( 0.000 0.669 0.000) 0.669 12.407 ( 0.000 -2.028 0.000) 2.028 12.413 ( 0.000 -1.946 0.000) 1.946 12.555 ( 0.000 2.305 0.000) 2.305 12.571 ( 0.000 1.777 0.000) 1.777 12.594 ( 0.000 -0.229 0.000) 0.229 12.594 ( 0.000 -0.115 0.000) 0.115 12.682 ( 0.000 2.021 0.000) 2.021 12.719 ( 0.000 -0.806 0.000) 0.806 12.722 ( 0.000 -0.722 0.000) 0.722 12.742 ( 0.000 -2.236 0.000) 2.236 12.807 ( 0.000 10.626 0.000) 10.626 12.842 ( 0.000 6.215 0.000) 6.215 12.866 ( 0.000 3.633 0.000) 3.633 12.880 ( 0.000 7.223 0.000) 7.223 12.884 ( 0.000 7.436 0.000) 7.436 12.911 ( 0.000 2.526 0.000) 2.526 12.913 ( 0.000 8.868 0.000) 8.868 12.917 ( 0.000 2.967 0.000) 2.967 12.960 ( 0.000 6.442 0.000) 6.442 12.984 ( 0.000 -0.548 0.000) 0.548 13.027 ( 0.000 2.609 0.000) 2.609 13.032 ( 0.000 -0.124 0.000) 0.124 13.051 ( 0.000 -3.373 0.000) 3.373 13.064 ( 0.000 0.080 0.000) 0.080 13.072 ( 0.000 -5.559 0.000) 5.559 13.088 ( 0.000 3.465 0.000) 3.465 13.145 ( 0.000 -1.974 0.000) 1.974 13.161 ( 0.000 -4.569 0.000) 4.569 13.232 ( 0.000 -4.097 0.000) 4.097 13.238 ( 0.000 -5.728 0.000) 5.728 13.240 ( 0.000 -7.589 0.000) 7.589 13.257 ( 0.000 -6.384 0.000) 6.384 13.282 ( 0.000 -14.281 0.000) 14.281 13.293 ( 0.000 -14.165 0.000) 14.165 13.397 ( 0.000 -12.102 0.000) 12.102 13.409 ( 0.000 -13.426 0.000) 13.426 13.485 ( 0.000 -15.186 0.000) 15.186 13.488 ( 0.000 -16.016 0.000) 16.016 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 5.746 13.401 0.000) 14.581 1.039 ( 3.180 15.783 0.000) 16.100 1.082 ( 0.958 -5.934 0.000) 6.010 1.102 ( -1.854 3.845 0.000) 4.269 1.155 ( -1.491 -2.368 0.000) 2.798 1.212 ( -1.783 9.195 0.000) 9.366 1.281 ( 1.441 -3.440 0.000) 3.730 1.372 ( -0.098 2.792 0.000) 2.794 1.395 ( -1.315 -4.493 0.000) 4.682 1.435 ( -1.344 0.241 0.000) 1.366 1.448 ( 1.054 -4.994 0.000) 5.104 1.468 ( 1.057 -1.727 0.000) 2.025 1.480 ( -0.786 -2.754 0.000) 2.864 1.486 ( -0.297 -3.478 0.000) 3.491 1.520 ( -0.443 1.748 0.000) 1.803 1.546 ( -1.441 0.174 0.000) 1.452 1.749 ( 2.707 5.701 0.000) 6.311 1.832 ( -0.150 6.353 0.000) 6.355 1.858 ( 1.066 7.650 0.000) 7.724 1.870 ( 0.831 -0.702 0.000) 1.088 2.036 ( -1.378 1.296 0.000) 1.891 2.048 ( 0.822 -1.217 0.000) 1.468 2.096 ( -3.861 9.353 0.000) 10.119 2.149 ( -1.005 -2.493 0.000) 2.688 2.200 ( 1.508 -9.159 0.000) 9.282 2.228 ( -2.401 5.201 0.000) 5.729 2.272 ( 2.478 -6.965 0.000) 7.393 2.442 ( -3.630 -9.056 0.000) 9.756 2.471 ( -0.013 -1.130 0.000) 1.131 2.479 ( -0.223 -0.288 0.000) 0.365 2.520 ( 0.762 -7.345 0.000) 7.385 2.551 ( -0.467 -7.667 0.000) 7.682 2.793 ( -0.135 0.971 0.000) 0.981 2.818 ( -1.193 1.101 0.000) 1.623 2.914 ( 0.699 0.608 0.000) 0.927 2.929 ( 0.193 -3.510 0.000) 3.515 2.947 ( 0.981 -2.361 0.000) 2.557 2.956 ( 1.391 -9.580 0.000) 9.680 2.990 ( -0.669 -0.129 0.000) 0.681 3.009 ( -0.824 -7.009 0.000) 7.057 3.331 ( 0.232 0.868 0.000) 0.899 3.335 ( -0.026 1.295 0.000) 1.295 3.340 ( 0.502 -0.728 0.000) 0.885 3.350 ( 0.077 -1.461 0.000) 1.463 3.648 ( 1.711 54.714 0.000) 54.741 3.770 ( -2.998 50.243 0.000) 50.332 3.955 ( 0.715 9.809 0.000) 9.835 3.972 ( -0.043 8.551 0.000) 8.551 4.070 ( 0.285 10.941 0.000) 10.945 4.077 ( -0.181 4.539 0.000) 4.543 4.081 ( 0.076 3.741 0.000) 3.741 4.107 ( -0.380 30.788 0.000) 30.791 4.144 ( 0.134 14.390 0.000) 14.391 4.160 ( -0.392 20.398 0.000) 20.402 4.181 ( 0.774 15.028 0.000) 15.048 4.220 ( -0.811 3.307 0.000) 3.405 4.808 ( 1.327 -41.143 0.000) 41.165 4.868 ( -0.855 -27.991 0.000) 28.004 4.896 ( 0.521 -23.888 0.000) 23.894 4.928 ( -0.787 -27.596 0.000) 27.608 5.044 ( 0.614 -4.995 0.000) 5.032 5.106 ( -1.847 5.114 0.000) 5.437 5.178 ( 0.994 3.399 0.000) 3.542 5.180 ( 0.616 -4.013 0.000) 4.060 5.385 ( 0.389 34.686 0.000) 34.688 5.406 ( -0.428 36.928 0.000) 36.931 5.530 ( 1.116 24.900 0.000) 24.925 5.589 ( -1.223 25.008 0.000) 25.038 5.744 ( 0.009 -1.574 0.000) 1.574 5.746 ( -0.102 -5.115 0.000) 5.116 5.814 ( 0.940 -1.737 0.000) 1.976 5.855 ( -0.740 -4.599 0.000) 4.658 6.230 ( 0.219 -19.923 0.000) 19.925 6.235 ( 0.030 -12.928 0.000) 12.928 6.395 ( 0.902 -28.296 0.000) 28.310 6.438 ( -0.728 -25.783 0.000) 25.793 6.624 ( 1.070 -11.403 0.000) 11.453 6.685 ( -1.296 -4.380 0.000) 4.568 6.686 ( 1.846 -11.369 0.000) 11.518 6.783 ( -2.085 -9.167 0.000) 9.401 7.375 ( 1.218 -1.934 0.000) 2.285 7.385 ( 1.329 -2.990 0.000) 3.273 7.409 ( -0.117 -0.416 0.000) 0.432 7.446 ( -1.163 -3.755 0.000) 3.931 7.536 ( 1.645 -0.071 0.000) 1.646 7.566 ( 1.800 -3.115 0.000) 3.598 7.586 ( 0.078 -0.577 0.000) 0.582 7.598 ( -0.090 -1.119 0.000) 1.122 7.657 ( -0.753 0.711 0.000) 1.036 7.677 ( -1.110 -0.245 0.000) 1.136 7.689 ( -0.152 -1.719 0.000) 1.725 7.721 ( -1.712 -3.934 0.000) 4.291 7.778 ( 2.648 1.994 0.000) 3.315 7.801 ( 1.388 1.471 0.000) 2.022 7.824 ( 2.111 -1.416 0.000) 2.543 7.836 ( 2.064 -2.160 0.000) 2.988 7.854 ( -1.009 3.106 0.000) 3.266 7.892 ( -1.209 -0.248 0.000) 1.234 7.944 ( -3.298 0.718 0.000) 3.375 7.961 ( -2.538 -0.667 0.000) 2.624 8.778 ( -0.037 0.572 0.000) 0.573 8.793 ( 0.070 -0.769 0.000) 0.772 8.799 ( -0.996 0.125 0.000) 1.004 8.809 ( -0.591 -0.767 0.000) 0.968 8.926 ( 0.277 3.026 0.000) 3.039 8.931 ( 0.048 3.161 0.000) 3.161 8.935 ( 0.415 3.023 0.000) 3.052 8.954 ( -0.296 1.299 0.000) 1.333 9.227 ( 0.204 -1.184 0.000) 1.201 9.261 ( -1.148 -1.297 0.000) 1.732 9.272 ( 1.053 -4.716 0.000) 4.832 9.309 ( -0.407 -5.030 0.000) 5.047 9.601 ( 0.291 1.990 0.000) 2.011 9.631 ( -0.994 1.151 0.000) 1.521 9.663 ( 0.536 -3.720 0.000) 3.758 9.667 ( 0.497 -2.231 0.000) 2.286 10.583 ( 0.061 2.476 0.000) 2.477 10.586 ( -0.073 1.835 0.000) 1.837 10.594 ( 0.046 1.372 0.000) 1.373 10.598 ( -0.088 1.488 0.000) 1.491 10.741 ( -0.057 4.176 0.000) 4.176 10.741 ( -0.099 3.863 0.000) 3.864 10.830 ( 0.056 -4.357 0.000) 4.357 10.833 ( -0.070 -4.461 0.000) 4.461 11.000 ( 0.376 4.328 0.000) 4.344 11.017 ( -0.289 4.391 0.000) 4.401 11.092 ( 0.347 -4.226 0.000) 4.240 11.105 ( -0.152 -3.865 0.000) 3.868 11.452 ( 0.079 4.086 0.000) 4.087 11.455 ( -0.043 4.165 0.000) 4.165 11.483 ( 0.146 1.494 0.000) 1.501 11.491 ( -0.182 1.253 0.000) 1.267 11.677 ( 0.025 1.441 0.000) 1.441 11.677 ( 0.009 1.958 0.000) 1.958 11.680 ( 0.229 1.518 0.000) 1.535 11.690 ( -0.196 1.183 0.000) 1.199 11.832 ( 0.234 8.946 0.000) 8.949 11.844 ( -0.232 8.462 0.000) 8.466 11.894 ( 0.021 8.504 0.000) 8.504 11.894 ( -0.017 8.564 0.000) 8.564 11.998 ( 0.044 -6.024 0.000) 6.024 12.001 ( -0.060 -5.580 0.000) 5.581 12.056 ( 0.152 -5.714 0.000) 5.716 12.067 ( -0.250 -6.633 0.000) 6.638 12.170 ( 0.528 -1.179 0.000) 1.292 12.177 ( 0.244 -2.177 0.000) 2.191 12.193 ( -0.442 -2.805 0.000) 2.840 12.199 ( -0.584 -2.577 0.000) 2.642 12.216 ( 0.229 -1.498 0.000) 1.515 12.223 ( -0.082 -0.752 0.000) 0.757 12.232 ( 0.021 -2.075 0.000) 2.075 12.232 ( 0.111 -1.437 0.000) 1.441 12.383 ( 0.017 0.255 0.000) 0.256 12.386 ( -0.075 0.575 0.000) 0.580 12.408 ( 0.052 -2.028 0.000) 2.028 12.412 ( -0.117 -1.970 0.000) 1.973 12.558 ( 0.253 2.231 0.000) 2.245 12.569 ( -0.213 1.867 0.000) 1.879 12.594 ( 0.002 -0.189 0.000) 0.189 12.594 ( -0.003 -0.110 0.000) 0.110 12.690 ( 0.657 1.672 0.000) 1.796 12.715 ( -0.349 -0.348 0.000) 0.493 12.726 ( 0.382 -0.920 0.000) 0.996 12.741 ( -0.159 -1.962 0.000) 1.969 12.812 ( 0.437 10.341 0.000) 10.350 12.835 ( -0.582 7.636 0.000) 7.658 12.869 ( 0.293 2.801 0.000) 2.817 12.884 ( 0.396 7.029 0.000) 7.040 12.889 ( 0.487 7.797 0.000) 7.812 12.897 ( -0.953 4.495 0.000) 4.595 12.911 ( -0.478 3.031 0.000) 3.068 12.913 ( -0.195 5.929 0.000) 5.932 12.961 ( 0.121 5.728 0.000) 5.729 12.977 ( -0.603 0.745 0.000) 0.959 13.030 ( 0.258 2.111 0.000) 2.127 13.035 ( 0.109 0.118 0.000) 0.161 13.054 ( 0.308 -3.733 0.000) 3.746 13.065 ( 0.021 -1.244 0.000) 1.244 13.071 ( 0.036 -3.558 0.000) 3.559 13.085 ( -0.322 2.844 0.000) 2.862 13.149 ( 0.357 -2.189 0.000) 2.217 13.160 ( -0.088 -3.952 0.000) 3.953 13.233 ( 0.122 -4.654 0.000) 4.655 13.238 ( -0.020 -7.037 0.000) 7.037 13.240 ( 0.100 -5.919 0.000) 5.920 13.253 ( -0.367 -6.348 0.000) 6.359 13.285 ( 0.228 -14.085 0.000) 14.087 13.292 ( -0.078 -14.086 0.000) 14.086 13.399 ( 0.130 -12.421 0.000) 12.422 13.407 ( -0.190 -13.340 0.000) 13.342 13.485 ( 0.014 -15.331 0.000) 15.331 13.487 ( -0.085 -15.921 0.000) 15.921 ======================= Grid point 12 (9/27) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -5.363 6.985 0.000) 8.806 1.000 ( 5.363 6.985 0.000) 8.806 1.113 ( -1.929 -3.637 0.000) 4.117 1.113 ( 1.929 -3.637 0.000) 4.117 1.153 ( -3.982 11.078 0.000) 11.772 1.153 ( 3.982 11.078 0.000) 11.772 1.325 ( -2.963 -1.529 0.000) 3.334 1.325 ( 2.963 -1.529 0.000) 3.334 1.407 ( -1.520 -0.160 0.000) 1.529 1.407 ( 1.520 -0.160 0.000) 1.529 1.469 ( -0.202 -4.324 0.000) 4.329 1.469 ( 0.202 -4.324 0.000) 4.329 1.497 ( -1.569 -1.180 0.000) 1.963 1.497 ( 1.569 -1.180 0.000) 1.963 1.501 ( -2.468 -0.758 0.000) 2.581 1.501 ( 2.468 -0.758 0.000) 2.581 1.810 ( -2.453 5.578 0.000) 6.094 1.810 ( 2.453 5.578 0.000) 6.094 1.877 ( -0.400 4.200 0.000) 4.219 1.877 ( 0.400 4.200 0.000) 4.219 2.025 ( -1.108 6.489 0.000) 6.583 2.025 ( 1.108 6.489 0.000) 6.583 2.101 ( -3.087 4.540 0.000) 5.490 2.101 ( 3.087 4.540 0.000) 5.490 2.208 ( -0.185 -6.251 0.000) 6.254 2.208 ( 0.185 -6.251 0.000) 6.254 2.350 ( -4.975 -11.210 0.000) 12.264 2.350 ( 4.975 -11.210 0.000) 12.264 2.474 ( -0.239 -0.509 0.000) 0.563 2.474 ( 0.239 -0.509 0.000) 0.563 2.537 ( -0.864 -7.415 0.000) 7.465 2.537 ( 0.864 -7.415 0.000) 7.465 2.798 ( -0.676 1.665 0.000) 1.797 2.798 ( 0.676 1.665 0.000) 1.797 2.927 ( -0.476 -2.072 0.000) 2.126 2.927 ( 0.476 -2.072 0.000) 2.126 2.971 ( -1.188 -0.544 0.000) 1.307 2.971 ( 1.188 -0.544 0.000) 1.307 2.986 ( -1.460 -8.273 0.000) 8.401 2.986 ( 1.460 -8.273 0.000) 8.401 3.335 ( -0.076 1.066 0.000) 1.069 3.335 ( 0.076 1.066 0.000) 1.069 3.348 ( -0.270 -1.065 0.000) 1.099 3.348 ( 0.270 -1.065 0.000) 1.099 3.701 ( -3.468 53.285 0.000) 53.398 3.701 ( 3.468 53.285 0.000) 53.398 3.968 ( -0.423 8.966 0.000) 8.976 3.968 ( 0.423 8.966 0.000) 8.976 4.074 ( -0.096 4.888 0.000) 4.889 4.074 ( 0.096 4.888 0.000) 4.889 4.091 ( -0.906 15.716 0.000) 15.742 4.091 ( 0.906 15.716 0.000) 15.742 4.151 ( -0.490 24.162 0.000) 24.167 4.151 ( 0.490 24.162 0.000) 24.167 4.200 ( -1.055 6.365 0.000) 6.451 4.200 ( 1.055 6.365 0.000) 6.451 4.840 ( -1.716 -37.238 0.000) 37.277 4.840 ( 1.716 -37.238 0.000) 37.277 4.910 ( -0.880 -24.681 0.000) 24.697 4.910 ( 0.880 -24.681 0.000) 24.697 5.068 ( -1.745 2.256 0.000) 2.852 5.068 ( 1.745 2.256 0.000) 2.852 5.189 ( -0.031 -1.104 0.000) 1.105 5.189 ( 0.031 -1.104 0.000) 1.105 5.395 ( -0.589 35.912 0.000) 35.917 5.395 ( 0.589 35.912 0.000) 35.917 5.559 ( -1.654 24.845 0.000) 24.900 5.559 ( 1.654 24.845 0.000) 24.900 5.745 ( -0.037 -2.902 0.000) 2.902 5.745 ( 0.037 -2.902 0.000) 2.902 5.836 ( -1.144 -3.319 0.000) 3.510 5.836 ( 1.144 -3.319 0.000) 3.510 6.234 ( -0.143 -16.806 0.000) 16.807 6.234 ( 0.143 -16.806 0.000) 16.807 6.418 ( -1.208 -27.414 0.000) 27.440 6.418 ( 1.208 -27.414 0.000) 27.440 6.653 ( -1.753 -7.569 0.000) 7.770 6.653 ( 1.753 -7.569 0.000) 7.770 6.733 ( -2.680 -9.883 0.000) 10.240 6.733 ( 2.680 -9.883 0.000) 10.240 7.399 ( -0.972 -1.509 0.000) 1.795 7.399 ( 0.972 -1.509 0.000) 1.795 7.417 ( -1.709 -3.226 0.000) 3.651 7.417 ( 1.709 -3.226 0.000) 3.651 7.571 ( -1.567 0.023 0.000) 1.567 7.571 ( 1.567 0.023 0.000) 1.567 7.597 ( -0.596 -2.333 0.000) 2.408 7.597 ( 0.596 -2.333 0.000) 2.408 7.654 ( -0.800 0.045 0.000) 0.801 7.654 ( 0.800 0.045 0.000) 0.801 7.691 ( -0.778 -2.975 0.000) 3.075 7.691 ( 0.778 -2.975 0.000) 3.075 7.827 ( -1.678 2.680 0.000) 3.162 7.827 ( 1.678 2.680 0.000) 3.162 7.853 ( -3.258 1.141 0.000) 3.452 7.853 ( 3.258 1.141 0.000) 3.452 7.870 ( -3.004 -0.236 0.000) 3.014 7.870 ( 3.004 -0.236 0.000) 3.014 7.896 ( -3.608 -1.752 0.000) 4.011 7.896 ( 3.608 -1.752 0.000) 4.011 8.783 ( -0.537 0.511 0.000) 0.741 8.783 ( 0.537 0.511 0.000) 0.741 8.798 ( -0.424 -0.863 0.000) 0.961 8.798 ( 0.424 -0.863 0.000) 0.961 8.930 ( -0.131 3.142 0.000) 3.144 8.930 ( 0.131 3.142 0.000) 3.144 8.946 ( -0.540 2.458 0.000) 2.517 8.946 ( 0.540 2.458 0.000) 2.517 9.239 ( -0.970 -1.005 0.000) 1.397 9.239 ( 0.970 -1.005 0.000) 1.397 9.294 ( -1.046 -5.520 0.000) 5.618 9.294 ( 1.046 -5.520 0.000) 5.618 9.612 ( -0.813 2.166 0.000) 2.313 9.612 ( 0.813 2.166 0.000) 2.313 9.671 ( -0.145 -3.357 0.000) 3.360 9.671 ( 0.145 -3.357 0.000) 3.360 10.585 ( -0.083 2.143 0.000) 2.145 10.585 ( 0.083 2.143 0.000) 2.145 10.596 ( -0.088 1.435 0.000) 1.438 10.596 ( 0.088 1.435 0.000) 1.438 10.740 ( -0.001 4.057 0.000) 4.057 10.740 ( 0.001 4.057 0.000) 4.057 10.831 ( -0.091 -4.456 0.000) 4.457 10.831 ( 0.091 -4.456 0.000) 4.457 11.009 ( -0.469 4.402 0.000) 4.427 11.009 ( 0.469 4.402 0.000) 4.427 11.100 ( -0.344 -4.075 0.000) 4.090 11.100 ( 0.344 -4.075 0.000) 4.090 11.453 ( -0.098 4.109 0.000) 4.110 11.453 ( 0.098 4.109 0.000) 4.110 11.487 ( -0.229 1.397 0.000) 1.416 11.487 ( 0.229 1.397 0.000) 1.416 11.677 ( -0.009 1.676 0.000) 1.676 11.677 ( 0.009 1.676 0.000) 1.676 11.685 ( -0.302 1.385 0.000) 1.417 11.685 ( 0.302 1.385 0.000) 1.417 11.838 ( -0.331 8.693 0.000) 8.699 11.838 ( 0.331 8.693 0.000) 8.699 11.894 ( -0.022 8.511 0.000) 8.511 11.894 ( 0.022 8.511 0.000) 8.511 11.999 ( -0.054 -5.755 0.000) 5.755 11.999 ( 0.054 -5.755 0.000) 5.755 12.061 ( -0.303 -6.158 0.000) 6.166 12.061 ( 0.303 -6.158 0.000) 6.166 12.183 ( -0.523 -2.706 0.000) 2.756 12.183 ( 0.523 -2.706 0.000) 2.756 12.184 ( -0.687 -1.616 0.000) 1.756 12.184 ( 0.687 -1.616 0.000) 1.756 12.221 ( -0.187 -1.265 0.000) 1.279 12.221 ( 0.187 -1.265 0.000) 1.279 12.232 ( -0.035 -1.708 0.000) 1.708 12.232 ( 0.035 -1.708 0.000) 1.708 12.384 ( -0.065 0.390 0.000) 0.396 12.384 ( 0.065 0.390 0.000) 0.396 12.410 ( -0.114 -2.011 0.000) 2.014 12.410 ( 0.114 -2.011 0.000) 2.014 12.564 ( -0.320 2.059 0.000) 2.084 12.564 ( 0.320 2.059 0.000) 2.084 12.594 ( -0.003 -0.128 0.000) 0.129 12.594 ( 0.003 -0.128 0.000) 0.129 12.704 ( -0.721 0.699 0.000) 1.004 12.704 ( 0.721 0.699 0.000) 1.004 12.735 ( -0.420 -1.377 0.000) 1.439 12.735 ( 0.420 -1.377 0.000) 1.439 12.823 ( -0.624 9.386 0.000) 9.406 12.823 ( 0.624 9.386 0.000) 9.406 12.879 ( -0.745 2.834 0.000) 2.931 12.879 ( 0.745 2.834 0.000) 2.931 12.893 ( -0.367 8.519 0.000) 8.527 12.893 ( 0.367 8.519 0.000) 8.527 12.907 ( -0.315 3.475 0.000) 3.489 12.907 ( 0.315 3.475 0.000) 3.489 12.966 ( -0.394 3.583 0.000) 3.604 12.966 ( 0.394 3.583 0.000) 3.604 13.034 ( -0.153 0.938 0.000) 0.950 13.034 ( 0.153 0.938 0.000) 0.950 13.061 ( -0.352 -4.083 0.000) 4.098 13.061 ( 0.352 -4.083 0.000) 4.098 13.077 ( -0.441 1.161 0.000) 1.242 13.077 ( 0.441 1.161 0.000) 1.242 13.156 ( -0.327 -2.873 0.000) 2.892 13.156 ( 0.327 -2.873 0.000) 2.892 13.236 ( -0.130 -6.132 0.000) 6.134 13.236 ( 0.130 -6.132 0.000) 6.134 13.245 ( -0.363 -5.878 0.000) 5.889 13.245 ( 0.363 -5.878 0.000) 5.889 13.289 ( -0.214 -13.995 0.000) 13.997 13.289 ( 0.214 -13.995 0.000) 13.997 13.402 ( -0.235 -12.998 0.000) 13.000 13.402 ( 0.235 -12.998 0.000) 13.000 13.486 ( -0.069 -15.651 0.000) 15.651 13.486 ( 0.069 -15.651 0.000) 15.651 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 0.000 0.000 13.960) 13.960 0.396 ( 0.000 0.000 19.963) 19.963 0.620 ( 0.000 0.000 29.421) 29.421 0.793 ( 0.000 0.000 -2.528) 2.528 1.097 ( 0.000 0.000 1.449) 1.449 1.153 ( 0.000 0.000 -2.752) 2.752 1.162 ( 0.000 0.000 -2.639) 2.639 1.212 ( 0.000 0.000 -2.226) 2.226 1.236 ( 0.000 0.000 -4.549) 4.549 1.283 ( 0.000 0.000 0.564) 0.564 1.446 ( 0.000 0.000 -3.399) 3.399 1.468 ( 0.000 0.000 2.610) 2.610 1.533 ( 0.000 0.000 -1.416) 1.416 1.548 ( 0.000 0.000 1.350) 1.350 1.563 ( 0.000 0.000 -6.461) 6.461 1.609 ( 0.000 0.000 1.200) 1.200 1.613 ( 0.000 0.000 -6.472) 6.472 1.641 ( 0.000 0.000 0.873) 0.873 1.755 ( 0.000 0.000 2.155) 2.155 1.877 ( 0.000 0.000 0.594) 0.594 1.943 ( 0.000 0.000 -0.365) 0.365 1.955 ( 0.000 0.000 1.980) 1.980 1.984 ( 0.000 0.000 5.032) 5.032 2.033 ( 0.000 0.000 5.660) 5.660 2.108 ( 0.000 0.000 1.602) 1.602 2.213 ( 0.000 0.000 1.191) 1.191 2.225 ( 0.000 0.000 -2.034) 2.034 2.387 ( 0.000 0.000 1.128) 1.128 2.502 ( 0.000 0.000 -4.291) 4.291 2.567 ( 0.000 0.000 -1.345) 1.345 2.652 ( 0.000 0.000 2.941) 2.941 2.721 ( 0.000 0.000 -5.652) 5.652 2.724 ( 0.000 0.000 -7.307) 7.307 2.724 ( 0.000 0.000 -0.454) 0.454 2.809 ( 0.000 0.000 -0.406) 0.406 2.845 ( 0.000 0.000 -1.175) 1.175 2.861 ( 0.000 0.000 -2.941) 2.941 2.892 ( 0.000 0.000 -2.519) 2.519 2.953 ( 0.000 0.000 -0.050) 0.050 2.961 ( 0.000 0.000 0.167) 0.167 3.004 ( 0.000 0.000 3.324) 3.324 3.093 ( 0.000 0.000 1.727) 1.727 3.339 ( 0.000 0.000 -2.351) 2.351 3.386 ( 0.000 0.000 -3.097) 3.097 3.486 ( 0.000 0.000 1.346) 1.346 3.524 ( 0.000 0.000 -0.097) 0.097 3.568 ( 0.000 0.000 1.032) 1.032 3.569 ( 0.000 0.000 1.483) 1.483 3.603 ( 0.000 0.000 0.598) 0.598 3.611 ( 0.000 0.000 -0.020) 0.020 3.795 ( 0.000 0.000 0.154) 0.154 3.815 ( 0.000 0.000 -0.287) 0.287 3.868 ( 0.000 0.000 2.607) 2.607 3.950 ( 0.000 0.000 1.866) 1.866 4.115 ( 0.000 0.000 -3.138) 3.138 4.128 ( 0.000 0.000 -2.106) 2.106 4.287 ( 0.000 0.000 0.898) 0.898 4.314 ( 0.000 0.000 0.039) 0.039 4.608 ( 0.000 0.000 0.905) 0.905 4.631 ( 0.000 0.000 0.360) 0.360 4.823 ( 0.000 0.000 1.324) 1.324 4.907 ( 0.000 0.000 1.189) 1.189 4.936 ( 0.000 0.000 -1.235) 1.235 5.099 ( 0.000 0.000 -3.152) 3.152 5.345 ( 0.000 0.000 0.739) 0.739 5.415 ( 0.000 0.000 -0.709) 0.709 5.678 ( 0.000 0.000 2.274) 2.274 5.737 ( 0.000 0.000 0.580) 0.580 6.012 ( 0.000 0.000 0.195) 0.195 6.070 ( 0.000 0.000 -1.377) 1.377 6.092 ( 0.000 0.000 0.476) 0.476 6.169 ( 0.000 0.000 -1.748) 1.748 6.271 ( 0.000 0.000 2.468) 2.468 6.326 ( 0.000 0.000 0.995) 0.995 6.828 ( 0.000 0.000 0.846) 0.846 6.969 ( 0.000 0.000 -2.180) 2.180 7.042 ( 0.000 0.000 1.107) 1.107 7.113 ( 0.000 0.000 -0.364) 0.364 7.188 ( 0.000 0.000 -0.091) 0.091 7.241 ( 0.000 0.000 -1.060) 1.060 7.489 ( 0.000 0.000 0.879) 0.879 7.501 ( 0.000 0.000 0.148) 0.148 7.523 ( 0.000 0.000 -2.303) 2.303 7.526 ( 0.000 0.000 -2.834) 2.834 7.608 ( 0.000 0.000 0.391) 0.391 7.618 ( 0.000 0.000 1.436) 1.436 7.645 ( 0.000 0.000 -1.199) 1.199 7.683 ( 0.000 0.000 2.198) 2.198 7.699 ( 0.000 0.000 -0.012) 0.012 7.734 ( 0.000 0.000 -0.838) 0.838 7.753 ( 0.000 0.000 -0.596) 0.596 7.754 ( 0.000 0.000 0.465) 0.465 7.775 ( 0.000 0.000 1.277) 1.277 7.778 ( 0.000 0.000 -0.383) 0.383 7.792 ( 0.000 0.000 -2.213) 2.213 7.859 ( 0.000 0.000 -1.581) 1.581 7.862 ( 0.000 0.000 3.133) 3.133 7.910 ( 0.000 0.000 2.571) 2.571 7.958 ( 0.000 0.000 1.060) 1.060 7.989 ( 0.000 0.000 0.818) 0.818 8.760 ( 0.000 0.000 0.757) 0.757 8.771 ( 0.000 0.000 0.400) 0.400 8.780 ( 0.000 0.000 -0.053) 0.053 8.811 ( 0.000 0.000 -1.001) 1.001 8.836 ( 0.000 0.000 0.342) 0.342 8.842 ( 0.000 0.000 -0.296) 0.296 8.849 ( 0.000 0.000 0.186) 0.186 8.861 ( 0.000 0.000 -0.658) 0.658 9.351 ( 0.000 0.000 1.213) 1.213 9.366 ( 0.000 0.000 0.301) 0.301 9.392 ( 0.000 0.000 0.577) 0.577 9.424 ( 0.000 0.000 -0.553) 0.553 9.630 ( 0.000 0.000 -0.373) 0.373 9.673 ( 0.000 0.000 -1.294) 1.294 9.687 ( 0.000 0.000 0.671) 0.671 9.749 ( 0.000 0.000 -0.765) 0.765 10.505 ( 0.000 0.000 0.088) 0.088 10.516 ( 0.000 0.000 -0.297) 0.297 10.533 ( 0.000 0.000 0.444) 0.444 10.560 ( 0.000 0.000 -0.327) 0.327 10.608 ( 0.000 0.000 -1.219) 1.219 10.622 ( 0.000 0.000 -1.468) 1.468 10.866 ( 0.000 0.000 1.303) 1.303 10.890 ( 0.000 0.000 0.646) 0.646 10.962 ( 0.000 0.000 -0.098) 0.098 10.968 ( 0.000 0.000 -0.253) 0.253 11.183 ( 0.000 0.000 0.101) 0.101 11.185 ( 0.000 0.000 0.045) 0.045 11.444 ( 0.000 0.000 -0.504) 0.504 11.445 ( 0.000 0.000 -0.610) 0.610 11.475 ( 0.000 0.000 0.657) 0.657 11.480 ( 0.000 0.000 0.633) 0.633 11.484 ( 0.000 0.000 -0.139) 0.139 11.494 ( 0.000 0.000 -0.256) 0.256 11.502 ( 0.000 0.000 0.502) 0.502 11.519 ( 0.000 0.000 0.007) 0.007 11.642 ( 0.000 0.000 0.431) 0.431 11.662 ( 0.000 0.000 -0.045) 0.045 11.693 ( 0.000 0.000 -0.144) 0.144 11.701 ( 0.000 0.000 -0.392) 0.392 12.084 ( 0.000 0.000 -0.773) 0.773 12.084 ( 0.000 0.000 -0.689) 0.689 12.161 ( 0.000 0.000 0.944) 0.944 12.177 ( 0.000 0.000 -0.042) 0.042 12.178 ( 0.000 0.000 0.527) 0.527 12.202 ( 0.000 0.000 -0.813) 0.813 12.243 ( 0.000 0.000 0.251) 0.251 12.245 ( 0.000 0.000 0.303) 0.303 12.294 ( 0.000 0.000 -0.159) 0.159 12.318 ( 0.000 0.000 -0.633) 0.633 12.373 ( 0.000 0.000 0.663) 0.663 12.394 ( 0.000 0.000 0.365) 0.365 12.394 ( 0.000 0.000 0.230) 0.230 12.429 ( 0.000 0.000 -0.395) 0.395 12.479 ( 0.000 0.000 -0.903) 0.903 12.485 ( 0.000 0.000 -0.830) 0.830 12.485 ( 0.000 0.000 0.344) 0.344 12.498 ( 0.000 0.000 0.008) 0.008 12.523 ( 0.000 0.000 1.049) 1.049 12.533 ( 0.000 0.000 0.736) 0.736 12.644 ( 0.000 0.000 0.752) 0.752 12.653 ( 0.000 0.000 0.510) 0.510 12.680 ( 0.000 0.000 1.189) 1.189 12.681 ( 0.000 0.000 0.258) 0.258 12.722 ( 0.000 0.000 -1.399) 1.399 12.727 ( 0.000 0.000 -0.442) 0.442 12.760 ( 0.000 0.000 0.769) 0.769 12.815 ( 0.000 0.000 0.520) 0.520 12.815 ( 0.000 0.000 1.427) 1.427 12.829 ( 0.000 0.000 0.862) 0.862 12.868 ( 0.000 0.000 -0.743) 0.743 12.925 ( 0.000 0.000 -1.475) 1.475 12.933 ( 0.000 0.000 -0.196) 0.196 12.969 ( 0.000 0.000 -1.680) 1.680 12.996 ( 0.000 0.000 1.600) 1.600 13.045 ( 0.000 0.000 -0.535) 0.535 13.052 ( 0.000 0.000 0.531) 0.531 13.075 ( 0.000 0.000 0.725) 0.725 13.100 ( 0.000 0.000 0.407) 0.407 13.148 ( 0.000 0.000 -0.673) 0.673 13.203 ( 0.000 0.000 0.479) 0.479 13.224 ( 0.000 0.000 -0.373) 0.373 13.276 ( 0.000 0.000 -0.759) 0.759 13.298 ( 0.000 0.000 -1.285) 1.285 13.608 ( 0.000 0.000 0.425) 0.425 13.609 ( 0.000 0.000 0.332) 0.332 13.808 ( 0.000 0.000 -0.227) 0.227 13.812 ( 0.000 0.000 -0.332) 0.332 13.879 ( 0.000 0.000 0.472) 0.472 13.915 ( 0.000 0.000 -0.243) 0.243 13.950 ( 0.000 0.000 -0.182) 0.182 13.965 ( 0.000 0.000 -0.353) 0.353 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 9.718 0.000 7.494) 12.272 0.498 ( 13.977 0.000 10.405) 17.425 0.736 ( -5.375 0.000 -1.291) 5.528 0.841 ( 13.608 0.000 17.811) 22.414 1.121 ( 2.035 0.000 0.439) 2.082 1.122 ( -4.695 0.000 -1.002) 4.800 1.154 ( 0.497 0.000 -1.464) 1.546 1.199 ( -1.299 0.000 -1.911) 2.311 1.217 ( -5.328 0.000 0.713) 5.375 1.248 ( 1.504 0.000 -3.945) 4.222 1.442 ( -1.423 0.000 -5.094) 5.289 1.483 ( 1.377 0.000 2.124) 2.531 1.487 ( -4.083 0.000 -6.011) 7.266 1.532 ( -0.308 0.000 -0.941) 0.990 1.580 ( 3.100 0.000 2.196) 3.798 1.608 ( 0.033 0.000 1.202) 1.202 1.633 ( -0.740 0.000 0.830) 1.112 1.680 ( 3.157 0.000 -6.367) 7.106 1.748 ( -0.587 0.000 1.817) 1.910 1.839 ( -7.192 0.000 6.455) 9.664 1.885 ( 0.763 0.000 0.986) 1.246 1.939 ( -1.427 0.000 2.056) 2.503 1.950 ( -0.711 0.000 1.316) 1.496 2.065 ( -2.629 0.000 -1.252) 2.912 2.132 ( 2.831 0.000 2.950) 4.089 2.191 ( -1.128 0.000 2.612) 2.845 2.275 ( 3.643 0.000 -0.423) 3.667 2.376 ( -1.232 0.000 0.486) 1.325 2.514 ( 1.423 0.000 -2.987) 3.309 2.572 ( -0.109 0.000 -1.310) 1.315 2.645 ( 0.132 0.000 2.998) 3.001 2.710 ( -1.505 0.000 -0.089) 1.508 2.720 ( -0.035 0.000 -6.008) 6.008 2.723 ( -0.080 0.000 -6.880) 6.881 2.813 ( 0.358 0.000 -0.599) 0.698 2.838 ( -0.634 0.000 -1.123) 1.290 2.870 ( 0.592 0.000 -2.303) 2.377 2.884 ( -0.493 0.000 -1.944) 2.006 2.954 ( 0.036 0.000 0.020) 0.041 2.959 ( -0.169 0.000 0.178) 0.246 3.013 ( 1.127 0.000 1.867) 2.181 3.080 ( -1.151 0.000 1.366) 1.786 3.342 ( 0.318 0.000 -2.291) 2.313 3.373 ( -1.139 0.000 -2.807) 3.029 3.489 ( 0.385 0.000 1.388) 1.441 3.523 ( -0.622 0.000 0.302) 0.691 3.557 ( 0.283 0.000 1.308) 1.338 3.580 ( 0.106 0.000 0.636) 0.645 3.609 ( 0.651 0.000 0.393) 0.760 3.619 ( 0.337 0.000 -0.247) 0.418 3.798 ( 0.393 0.000 0.064) 0.398 3.814 ( -0.152 0.000 -0.242) 0.286 3.879 ( 1.068 0.000 2.553) 2.768 3.937 ( -1.253 0.000 2.035) 2.390 4.119 ( 0.334 0.000 -3.039) 3.057 4.128 ( 0.003 0.000 -2.324) 2.324 4.292 ( 0.522 0.000 0.857) 1.003 4.312 ( -0.259 0.000 0.248) 0.358 4.610 ( 0.206 0.000 0.758) 0.786 4.626 ( -0.423 0.000 0.377) 0.567 4.802 ( -0.030 0.000 3.360) 3.361 4.878 ( -2.248 0.000 1.280) 2.587 4.989 ( 3.077 0.000 -2.818) 4.172 5.084 ( -1.464 0.000 -3.173) 3.495 5.354 ( 0.920 0.000 0.576) 1.085 5.404 ( -1.068 0.000 -0.428) 1.150 5.687 ( 0.856 0.000 1.963) 2.141 5.728 ( -0.804 0.000 0.788) 1.125 6.017 ( 0.549 0.000 0.114) 0.561 6.051 ( -1.102 0.000 -0.489) 1.206 6.114 ( 1.457 0.000 -0.506) 1.542 6.161 ( -0.731 0.000 -1.670) 1.823 6.270 ( 0.762 0.000 3.083) 3.176 6.328 ( -0.671 0.000 0.403) 0.782 6.845 ( 1.682 0.000 0.415) 1.733 6.944 ( -2.313 0.000 -1.678) 2.857 7.052 ( 0.917 0.000 0.914) 1.294 7.102 ( -1.060 0.000 -0.093) 1.064 7.194 ( 0.659 0.000 -0.313) 0.729 7.232 ( -0.850 0.000 -0.966) 1.287 7.511 ( 1.875 0.000 0.269) 1.895 7.519 ( 0.198 0.000 -2.210) 2.219 7.526 ( 1.512 0.000 -0.769) 1.697 7.534 ( 0.122 0.000 -2.925) 2.928 7.617 ( 0.980 0.000 0.916) 1.342 7.639 ( 2.003 0.000 1.256) 2.364 7.670 ( 0.289 0.000 1.212) 1.246 7.674 ( 1.202 0.000 -0.729) 1.406 7.703 ( 0.155 0.000 0.266) 0.308 7.730 ( -0.546 0.000 -0.725) 0.907 7.742 ( -0.592 0.000 -0.802) 0.997 7.761 ( 0.038 0.000 0.092) 0.100 7.762 ( -1.038 0.000 0.128) 1.046 7.777 ( -1.546 0.000 -2.268) 2.745 7.792 ( 1.638 0.000 1.108) 1.977 7.866 ( 0.294 0.000 -1.692) 1.718 7.866 ( 0.429 0.000 3.015) 3.045 7.899 ( -0.944 0.000 2.758) 2.916 7.939 ( -1.628 0.000 1.528) 2.233 7.968 ( -1.836 0.000 0.764) 1.989 8.761 ( 0.092 0.000 0.732) 0.738 8.769 ( -0.227 0.000 0.484) 0.535 8.781 ( 0.204 0.000 0.085) 0.221 8.809 ( -0.754 0.000 -0.427) 0.866 8.831 ( 0.289 0.000 -0.077) 0.299 8.845 ( 0.277 0.000 -0.375) 0.466 8.852 ( -0.134 0.000 -0.409) 0.430 8.858 ( -0.277 0.000 -0.625) 0.683 9.334 ( -0.413 0.000 1.134) 1.207 9.364 ( -1.680 0.000 0.902) 1.907 9.407 ( 2.367 0.000 -0.160) 2.373 9.442 ( 1.110 0.000 -0.132) 1.118 9.605 ( -1.596 0.000 0.087) 1.598 9.630 ( -2.294 0.000 0.047) 2.294 9.729 ( 1.967 0.000 -0.515) 2.033 9.756 ( 0.432 0.000 -0.697) 0.821 10.508 ( 0.240 0.000 0.046) 0.244 10.516 ( -0.048 0.000 -0.159) 0.166 10.535 ( 0.282 0.000 0.246) 0.375 10.556 ( -0.459 0.000 -0.273) 0.534 10.610 ( 0.137 0.000 -1.243) 1.251 10.619 ( -0.242 0.000 -1.418) 1.438 10.870 ( 0.365 0.000 1.191) 1.246 10.887 ( -0.317 0.000 0.727) 0.793 10.962 ( 0.061 0.000 -0.072) 0.094 10.968 ( -0.100 0.000 -0.347) 0.361 11.185 ( 0.188 0.000 0.067) 0.200 11.187 ( 0.120 0.000 0.034) 0.125 11.444 ( 0.037 0.000 -0.536) 0.537 11.447 ( 0.029 0.000 -0.749) 0.750 11.475 ( 0.035 0.000 0.665) 0.666 11.480 ( -0.074 0.000 0.595) 0.599 11.486 ( 0.151 0.000 -0.153) 0.215 11.493 ( -0.143 0.000 -0.221) 0.263 11.505 ( 0.234 0.000 0.425) 0.485 11.517 ( -0.246 0.000 0.080) 0.259 11.645 ( 0.278 0.000 0.341) 0.440 11.659 ( -0.298 0.000 0.008) 0.298 11.695 ( 0.119 0.000 -0.175) 0.211 11.700 ( -0.095 0.000 -0.345) 0.358 12.083 ( -0.066 0.000 -0.658) 0.661 12.085 ( -0.033 0.000 -0.737) 0.738 12.164 ( 0.309 0.000 0.749) 0.810 12.177 ( -0.183 0.000 0.483) 0.516 12.184 ( 0.641 0.000 -0.106) 0.650 12.205 ( 0.137 0.000 -0.839) 0.850 12.235 ( -0.463 0.000 0.501) 0.682 12.243 ( -0.335 0.000 0.157) 0.370 12.298 ( 0.353 0.000 -0.283) 0.452 12.315 ( -0.321 0.000 -0.604) 0.684 12.376 ( 0.305 0.000 0.611) 0.683 12.391 ( -0.306 0.000 0.311) 0.436 12.399 ( 0.512 0.000 0.264) 0.576 12.424 ( -0.460 0.000 -0.277) 0.537 12.480 ( 0.126 0.000 -0.909) 0.917 12.485 ( -0.006 0.000 -0.908) 0.908 12.487 ( 0.197 0.000 0.287) 0.348 12.496 ( -0.168 0.000 0.052) 0.176 12.524 ( 0.111 0.000 1.022) 1.028 12.531 ( -0.155 0.000 0.798) 0.813 12.654 ( 0.982 0.000 0.617) 1.159 12.659 ( 0.468 0.000 0.357) 0.588 12.676 ( -0.321 0.000 0.917) 0.971 12.686 ( 0.421 0.000 0.428) 0.600 12.707 ( -1.258 0.000 -0.609) 1.398 12.712 ( -0.916 0.000 0.377) 0.990 12.774 ( 1.101 0.000 0.308) 1.143 12.813 ( -0.083 0.000 0.880) 0.884 12.815 ( -0.083 0.000 1.107) 1.110 12.819 ( -0.891 0.000 0.644) 1.099 12.874 ( 0.560 0.000 -0.625) 0.840 12.917 ( -1.290 0.000 -0.156) 1.299 12.932 ( 0.678 0.000 -1.495) 1.642 12.963 ( -0.537 0.000 -1.675) 1.759 13.009 ( 1.069 0.000 1.309) 1.690 13.041 ( -0.372 0.000 0.112) 0.389 13.056 ( 0.334 0.000 0.264) 0.425 13.074 ( -0.285 0.000 0.793) 0.843 13.105 ( 0.654 0.000 0.061) 0.657 13.141 ( -0.682 0.000 -0.576) 0.893 13.207 ( 0.333 0.000 0.357) 0.488 13.222 ( -0.244 0.000 -0.232) 0.337 13.279 ( 0.289 0.000 -0.873) 0.920 13.295 ( -0.340 0.000 -1.236) 1.282 13.607 ( 0.001 0.000 0.419) 0.419 13.609 ( -0.031 0.000 0.363) 0.365 13.807 ( 0.119 0.000 -0.186) 0.221 13.815 ( -0.006 0.000 -0.561) 0.561 13.883 ( 0.347 0.000 0.423) 0.547 13.904 ( -0.729 0.000 0.402) 0.833 13.951 ( 0.181 0.000 -0.261) 0.318 13.962 ( -0.239 0.000 -0.355) 0.428 ======================= Grid point 27 (12/27) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -8.956 0.000 1.702) 9.116 0.592 ( 8.956 0.000 1.702) 9.116 0.825 ( -15.073 0.000 1.264) 15.126 0.825 ( 15.073 0.000 1.264) 15.126 1.117 ( -4.359 0.000 2.545) 5.048 1.117 ( 4.359 0.000 2.545) 5.048 1.164 ( -2.098 0.000 -1.000) 2.324 1.164 ( 2.098 0.000 -1.000) 2.324 1.225 ( -4.829 0.000 2.632) 5.500 1.225 ( 4.829 0.000 2.632) 5.500 1.424 ( -1.295 0.000 -6.107) 6.243 1.424 ( 1.295 0.000 -6.107) 6.243 1.514 ( -1.471 0.000 0.680) 1.620 1.514 ( 1.471 0.000 0.680) 1.620 1.616 ( -0.759 0.000 0.910) 1.185 1.616 ( 0.759 0.000 0.910) 1.185 1.670 ( -4.793 0.000 -0.484) 4.817 1.670 ( 4.793 0.000 -0.484) 4.817 1.743 ( -1.355 0.000 2.961) 3.257 1.743 ( 1.355 0.000 2.961) 3.257 1.908 ( -1.523 0.000 1.752) 2.321 1.908 ( 1.523 0.000 1.752) 2.321 1.985 ( -4.051 0.000 -0.076) 4.052 1.985 ( 4.051 0.000 -0.076) 4.052 2.171 ( -1.103 0.000 2.709) 2.925 2.171 ( 1.103 0.000 2.709) 2.925 2.339 ( -2.535 0.000 0.214) 2.544 2.339 ( 2.535 0.000 0.214) 2.544 2.551 ( -1.840 0.000 -1.434) 2.333 2.551 ( 1.840 0.000 -1.434) 2.333 2.670 ( -2.094 0.000 1.200) 2.414 2.670 ( 2.094 0.000 1.200) 2.414 2.721 ( -0.090 0.000 -6.407) 6.407 2.721 ( 0.090 0.000 -6.407) 6.407 2.824 ( -0.692 0.000 -0.935) 1.163 2.824 ( 0.692 0.000 -0.935) 1.163 2.877 ( -0.265 0.000 -1.625) 1.647 2.877 ( 0.265 0.000 -1.625) 1.647 2.956 ( -0.161 0.000 0.140) 0.213 2.956 ( 0.161 0.000 0.140) 0.213 3.048 ( -2.015 0.000 0.705) 2.135 3.048 ( 2.015 0.000 0.705) 2.135 3.352 ( -0.810 0.000 -2.349) 2.484 3.352 ( 0.810 0.000 -2.349) 2.484 3.503 ( -1.016 0.000 1.232) 1.597 3.503 ( 1.016 0.000 1.232) 1.597 3.572 ( -0.776 0.000 0.522) 0.936 3.572 ( 0.776 0.000 0.522) 0.936 3.620 ( -0.293 0.000 -0.002) 0.293 3.620 ( 0.293 0.000 -0.002) 0.293 3.808 ( -0.451 0.000 -0.119) 0.466 3.808 ( 0.451 0.000 -0.119) 0.466 3.907 ( -1.622 0.000 2.348) 2.854 3.907 ( 1.622 0.000 2.348) 2.854 4.126 ( -0.269 0.000 -2.739) 2.752 4.126 ( 0.269 0.000 -2.739) 2.752 4.304 ( -0.552 0.000 0.639) 0.844 4.304 ( 0.552 0.000 0.639) 0.844 4.617 ( -0.445 0.000 0.501) 0.670 4.617 ( 0.445 0.000 0.501) 0.670 4.829 ( -2.336 0.000 2.256) 3.247 4.829 ( 2.336 0.000 2.256) 3.247 5.044 ( -2.494 0.000 -3.111) 3.987 5.044 ( 2.494 0.000 -3.111) 3.987 5.378 ( -1.387 0.000 0.129) 1.393 5.378 ( 1.387 0.000 0.129) 1.393 5.708 ( -1.159 0.000 1.327) 1.762 5.708 ( 1.159 0.000 1.327) 1.762 6.032 ( -0.883 0.000 -0.103) 0.889 6.032 ( 0.883 0.000 -0.103) 0.889 6.141 ( -1.236 0.000 -1.203) 1.725 6.141 ( 1.236 0.000 -1.203) 1.725 6.300 ( -1.862 0.000 1.792) 2.584 6.300 ( 1.862 0.000 1.792) 2.584 6.891 ( -2.757 0.000 -0.601) 2.822 6.891 ( 2.757 0.000 -0.601) 2.822 7.076 ( -1.404 0.000 0.439) 1.471 7.076 ( 1.404 0.000 0.439) 1.471 7.212 ( -1.058 0.000 -0.692) 1.265 7.212 ( 1.058 0.000 -0.692) 1.265 7.528 ( -0.570 0.000 -2.509) 2.573 7.528 ( 0.570 0.000 -2.509) 2.573 7.539 ( -0.449 0.000 -0.623) 0.768 7.539 ( 0.449 0.000 -0.623) 0.768 7.644 ( -1.559 0.000 1.620) 2.248 7.644 ( 1.559 0.000 1.620) 2.248 7.684 ( -2.164 0.000 0.480) 2.217 7.684 ( 2.164 0.000 0.480) 2.217 7.727 ( -0.835 0.000 -0.064) 0.838 7.727 ( 0.835 0.000 -0.064) 0.838 7.732 ( -2.945 0.000 -2.153) 3.648 7.732 ( 2.945 0.000 -2.153) 3.648 7.757 ( -0.316 0.000 -0.020) 0.317 7.757 ( 0.316 0.000 -0.020) 0.317 7.840 ( -2.817 0.000 -0.094) 2.819 7.840 ( 2.817 0.000 -0.094) 2.819 7.879 ( -0.880 0.000 2.938) 3.067 7.879 ( 0.880 0.000 2.938) 3.067 7.932 ( -1.323 0.000 0.979) 1.646 7.932 ( 1.323 0.000 0.979) 1.646 8.764 ( -0.227 0.000 0.637) 0.676 8.764 ( 0.227 0.000 0.637) 0.676 8.791 ( -0.790 0.000 0.140) 0.802 8.791 ( 0.790 0.000 0.140) 0.802 8.843 ( -0.685 0.000 -0.524) 0.863 8.843 ( 0.685 0.000 -0.524) 0.863 8.852 ( -0.386 0.000 -0.522) 0.649 8.852 ( 0.386 0.000 -0.522) 0.649 9.338 ( -0.799 0.000 1.100) 1.360 9.338 ( 0.799 0.000 1.100) 1.360 9.446 ( -1.078 0.000 -0.646) 1.256 9.446 ( 1.078 0.000 -0.646) 1.256 9.595 ( -0.858 0.000 0.504) 0.995 9.595 ( 0.858 0.000 0.504) 0.995 9.755 ( -0.669 0.000 -0.626) 0.916 9.755 ( 0.669 0.000 -0.626) 0.916 10.513 ( -0.269 0.000 0.031) 0.271 10.513 ( 0.269 0.000 0.031) 0.271 10.544 ( -0.601 0.000 -0.097) 0.609 10.544 ( 0.601 0.000 -0.097) 0.609 10.614 ( -0.265 0.000 -1.317) 1.343 10.614 ( 0.265 0.000 -1.317) 1.343 10.879 ( -0.480 0.000 0.944) 1.059 10.879 ( 0.480 0.000 0.944) 1.059 10.965 ( -0.182 0.000 -0.204) 0.273 10.965 ( 0.182 0.000 -0.204) 0.273 11.188 ( -0.041 0.000 0.030) 0.050 11.188 ( 0.041 0.000 0.030) 0.050 11.446 ( -0.081 0.000 -0.653) 0.658 11.446 ( 0.081 0.000 -0.653) 0.658 11.477 ( -0.140 0.000 0.625) 0.641 11.477 ( 0.140 0.000 0.625) 0.641 11.489 ( -0.195 0.000 -0.183) 0.267 11.489 ( 0.195 0.000 -0.183) 0.267 11.511 ( -0.334 0.000 0.255) 0.420 11.511 ( 0.334 0.000 0.255) 0.420 11.652 ( -0.398 0.000 0.156) 0.428 11.652 ( 0.398 0.000 0.156) 0.428 11.698 ( -0.152 0.000 -0.252) 0.294 11.698 ( 0.152 0.000 -0.252) 0.294 12.083 ( -0.093 0.000 -0.556) 0.563 12.083 ( 0.093 0.000 -0.556) 0.563 12.171 ( -0.369 0.000 0.502) 0.623 12.171 ( 0.369 0.000 0.502) 0.623 12.199 ( -0.726 0.000 -0.423) 0.841 12.199 ( 0.726 0.000 -0.423) 0.841 12.234 ( -0.399 0.000 0.287) 0.491 12.234 ( 0.399 0.000 0.287) 0.491 12.306 ( -0.462 0.000 -0.492) 0.675 12.306 ( 0.462 0.000 -0.492) 0.675 12.384 ( -0.423 0.000 0.476) 0.637 12.384 ( 0.423 0.000 0.476) 0.637 12.412 ( -0.690 0.000 0.001) 0.690 12.412 ( 0.690 0.000 0.001) 0.690 12.483 ( -0.164 0.000 -0.913) 0.927 12.483 ( 0.164 0.000 -0.913) 0.927 12.492 ( -0.259 0.000 0.163) 0.306 12.492 ( 0.259 0.000 0.163) 0.306 12.527 ( -0.183 0.000 0.928) 0.946 12.527 ( 0.183 0.000 0.928) 0.946 12.668 ( -0.421 0.000 0.639) 0.766 12.668 ( 0.421 0.000 0.639) 0.766 12.679 ( -1.468 0.000 0.170) 1.478 12.679 ( 1.468 0.000 0.170) 1.478 12.697 ( -0.651 0.000 0.419) 0.774 12.697 ( 0.651 0.000 0.419) 0.774 12.798 ( -1.206 0.000 0.305) 1.244 12.798 ( 1.206 0.000 0.305) 1.244 12.813 ( -0.058 0.000 1.008) 1.009 12.813 ( 0.058 0.000 1.008) 1.009 12.891 ( -1.175 0.000 -0.366) 1.231 12.891 ( 1.175 0.000 -0.366) 1.231 12.949 ( -0.867 0.000 -1.599) 1.819 12.949 ( 0.867 0.000 -1.599) 1.819 13.029 ( -0.863 0.000 0.805) 1.180 13.029 ( 0.863 0.000 0.805) 1.180 13.065 ( -0.537 0.000 0.503) 0.736 13.065 ( 0.537 0.000 0.503) 0.736 13.123 ( -1.030 0.000 -0.327) 1.080 13.123 ( 1.030 0.000 -0.327) 1.080 13.215 ( -0.415 0.000 0.073) 0.422 13.215 ( 0.415 0.000 0.073) 0.422 13.286 ( -0.454 0.000 -1.087) 1.178 13.286 ( 0.454 0.000 -1.087) 1.178 13.608 ( -0.044 0.000 0.406) 0.408 13.608 ( 0.044 0.000 0.406) 0.408 13.812 ( -0.264 0.000 -0.396) 0.476 13.812 ( 0.264 0.000 -0.396) 0.476 13.892 ( -0.541 0.000 0.438) 0.696 13.892 ( 0.541 0.000 0.438) 0.696 13.957 ( -0.310 0.000 -0.338) 0.459 13.957 ( 0.310 0.000 -0.338) 0.459 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 14.117 12.700) 18.989 0.690 ( 0.000 15.207 13.924) 20.619 1.012 ( 0.000 15.314 -0.059) 15.314 1.096 ( 0.000 11.307 -0.404) 11.314 1.150 ( 0.000 3.059 1.135) 3.263 1.161 ( 0.000 0.828 -1.207) 1.464 1.203 ( 0.000 -0.213 -4.558) 4.563 1.231 ( 0.000 10.363 2.365) 10.630 1.294 ( 0.000 7.562 -3.694) 8.416 1.355 ( 0.000 4.140 -2.273) 4.724 1.434 ( 0.000 -0.790 -4.302) 4.374 1.498 ( 0.000 -3.296 -1.393) 3.578 1.527 ( 0.000 -1.352 0.015) 1.352 1.543 ( 0.000 -2.274 -5.401) 5.860 1.569 ( 0.000 -2.219 0.020) 2.219 1.603 ( 0.000 0.144 -0.253) 0.291 1.642 ( 0.000 3.738 -3.912) 5.410 1.653 ( 0.000 3.048 -1.916) 3.601 1.748 ( 0.000 0.935 2.228) 2.416 1.884 ( 0.000 -0.175 1.589) 1.598 2.007 ( 0.000 4.384 0.678) 4.436 2.031 ( 0.000 7.922 1.536) 8.070 2.070 ( 0.000 -0.444 1.439) 1.506 2.167 ( 0.000 -0.689 3.259) 3.331 2.182 ( 0.000 3.709 0.348) 3.725 2.328 ( 0.000 -1.988 1.555) 2.524 2.359 ( 0.000 5.184 -2.862) 5.921 2.483 ( 0.000 8.281 -1.946) 8.506 2.532 ( 0.000 24.183 -1.217) 24.214 2.558 ( 0.000 -5.598 1.864) 5.900 2.558 ( 0.000 5.401 1.601) 5.633 2.677 ( 0.000 7.615 -0.104) 7.616 2.726 ( 0.000 0.957 -4.353) 4.457 2.734 ( 0.000 -8.485 -2.378) 8.812 2.834 ( 0.000 2.502 -2.242) 3.359 2.872 ( 0.000 4.304 -3.483) 5.537 2.906 ( 0.000 -3.889 1.706) 4.246 2.925 ( 0.000 -2.783 1.830) 3.331 2.950 ( 0.000 2.573 1.198) 2.839 2.980 ( 0.000 2.859 -0.615) 2.924 3.195 ( 0.000 -6.970 -2.231) 7.319 3.208 ( 0.000 6.857 -3.358) 7.636 3.267 ( 0.000 25.428 0.030) 25.428 3.282 ( 0.000 15.081 -0.418) 15.087 3.386 ( 0.000 -4.919 0.559) 4.950 3.403 ( 0.000 -6.063 -0.294) 6.070 3.435 ( 0.000 -4.849 0.622) 4.889 3.455 ( 0.000 -5.165 -0.446) 5.184 3.801 ( 0.000 11.244 1.624) 11.361 3.802 ( 0.000 10.967 2.312) 11.208 3.944 ( 0.000 7.983 0.430) 7.995 3.946 ( 0.000 9.878 -0.324) 9.883 3.952 ( 0.000 7.575 1.617) 7.746 4.041 ( 0.000 6.431 1.513) 6.606 4.142 ( 0.000 1.319 -2.404) 2.742 4.176 ( 0.000 3.058 -1.983) 3.644 4.618 ( 0.000 29.566 0.398) 29.568 4.649 ( 0.000 30.113 -0.496) 30.117 4.825 ( 0.000 6.094 3.836) 7.201 4.869 ( 0.000 22.010 0.477) 22.015 4.914 ( 0.000 21.921 -0.324) 21.924 4.995 ( 0.000 7.461 -0.658) 7.490 5.007 ( 0.000 10.055 0.512) 10.069 5.141 ( 0.000 3.820 -2.453) 4.540 5.259 ( 0.000 -9.133 0.814) 9.169 5.338 ( 0.000 -10.225 -1.640) 10.356 5.529 ( 0.000 -16.823 2.625) 17.026 5.611 ( 0.000 -14.326 0.497) 14.334 5.907 ( 0.000 -9.987 0.001) 9.987 5.964 ( 0.000 -10.287 -0.025) 10.287 5.969 ( 0.000 -10.052 -0.995) 10.102 6.034 ( 0.000 -11.290 -2.333) 11.528 6.281 ( 0.000 1.606 2.708) 3.149 6.355 ( 0.000 1.888 0.571) 1.973 6.740 ( 0.000 -8.219 0.449) 8.231 6.823 ( 0.000 -13.435 -0.723) 13.454 6.969 ( 0.000 -9.720 -1.327) 9.810 6.988 ( 0.000 -14.055 -0.687) 14.071 7.015 ( 0.000 -15.676 0.541) 15.685 7.062 ( 0.000 -16.675 -0.003) 16.675 7.433 ( 0.000 -4.563 -0.114) 4.564 7.443 ( 0.000 -3.293 0.121) 3.296 7.475 ( 0.000 -4.771 -0.047) 4.771 7.516 ( 0.000 -1.301 -1.706) 2.146 7.530 ( 0.000 -2.608 -0.150) 2.612 7.612 ( 0.000 -3.407 -1.327) 3.656 7.636 ( 0.000 -1.523 1.059) 1.855 7.637 ( 0.000 -3.015 0.736) 3.104 7.696 ( 0.000 -1.697 1.119) 2.033 7.705 ( 0.000 -4.662 0.057) 4.662 7.738 ( 0.000 -1.787 0.509) 1.858 7.753 ( 0.000 1.088 -1.161) 1.591 7.767 ( 0.000 0.069 -1.138) 1.140 7.774 ( 0.000 1.871 1.307) 2.282 7.807 ( 0.000 0.406 -0.149) 0.432 7.824 ( 0.000 -1.298 -1.800) 2.219 7.885 ( 0.000 -1.968 2.180) 2.936 7.896 ( 0.000 1.412 1.268) 1.898 7.977 ( 0.000 0.809 0.022) 0.809 7.984 ( 0.000 -0.326 0.555) 0.644 8.773 ( 0.000 -0.167 -0.111) 0.201 8.793 ( 0.000 0.335 -0.471) 0.578 8.825 ( 0.000 -0.418 0.056) 0.422 8.830 ( 0.000 1.905 -0.125) 1.909 8.835 ( 0.000 0.402 -0.201) 0.449 8.864 ( 0.000 4.875 -2.361) 5.417 8.874 ( 0.000 3.168 -0.308) 3.183 8.879 ( 0.000 1.802 0.032) 1.802 9.308 ( 0.000 -3.807 1.166) 3.982 9.337 ( 0.000 -2.836 0.325) 2.855 9.351 ( 0.000 -3.682 0.479) 3.713 9.389 ( 0.000 -2.893 0.107) 2.895 9.606 ( 0.000 -1.497 0.124) 1.502 9.653 ( 0.000 -1.462 -1.174) 1.875 9.675 ( 0.000 -0.972 0.215) 0.996 9.721 ( 0.000 -2.630 -0.618) 2.701 10.533 ( 0.000 1.537 -0.017) 1.537 10.539 ( 0.000 3.048 -0.113) 3.050 10.547 ( 0.000 2.189 -0.025) 2.189 10.554 ( 0.000 0.665 -0.270) 0.718 10.654 ( 0.000 3.297 -1.025) 3.453 10.662 ( 0.000 3.051 -1.262) 3.302 10.881 ( 0.000 0.150 0.782) 0.796 10.898 ( 0.000 -1.117 0.158) 1.129 10.954 ( 0.000 -0.174 0.126) 0.215 10.957 ( 0.000 1.267 0.267) 1.295 11.159 ( 0.000 -2.250 0.226) 2.262 11.166 ( 0.000 -1.913 0.083) 1.915 11.393 ( 0.000 0.076 -0.066) 0.101 11.396 ( 0.000 0.072 -0.243) 0.253 11.448 ( 0.000 0.394 0.353) 0.529 11.453 ( 0.000 1.005 0.124) 1.013 11.593 ( 0.000 5.969 0.145) 5.971 11.608 ( 0.000 5.413 0.292) 5.420 11.611 ( 0.000 5.738 -0.304) 5.746 11.619 ( 0.000 5.557 0.072) 5.558 11.689 ( 0.000 4.515 0.359) 4.530 11.710 ( 0.000 4.623 -0.008) 4.623 11.743 ( 0.000 4.578 -0.483) 4.604 11.744 ( 0.000 5.164 -0.302) 5.173 12.065 ( 0.000 -1.867 -0.637) 1.973 12.067 ( 0.000 -1.750 -0.616) 1.855 12.134 ( 0.000 -2.414 0.906) 2.579 12.153 ( 0.000 -2.258 0.468) 2.306 12.176 ( 0.000 -0.235 -0.044) 0.239 12.199 ( 0.000 -0.474 -0.711) 0.855 12.239 ( 0.000 -0.449 0.284) 0.531 12.240 ( 0.000 -0.751 0.267) 0.796 12.267 ( 0.000 -2.939 -0.473) 2.976 12.287 ( 0.000 -2.988 -0.655) 3.059 12.315 ( 0.000 -5.186 0.591) 5.219 12.326 ( 0.000 -5.803 0.211) 5.807 12.384 ( 0.000 -0.178 0.440) 0.475 12.399 ( 0.000 -1.478 -0.008) 1.478 12.457 ( 0.000 -2.150 0.287) 2.169 12.458 ( 0.000 -1.640 0.478) 1.708 12.521 ( 0.000 1.712 -0.724) 1.858 12.523 ( 0.000 2.432 -1.056) 2.651 12.567 ( 0.000 2.512 0.595) 2.582 12.573 ( 0.000 2.095 0.255) 2.110 12.652 ( 0.000 1.454 0.524) 1.545 12.655 ( 0.000 2.738 0.595) 2.802 12.700 ( 0.000 2.337 0.207) 2.346 12.702 ( 0.000 2.910 0.819) 3.023 12.728 ( 0.000 -0.215 -0.921) 0.945 12.730 ( 0.000 1.965 0.187) 1.973 12.780 ( 0.000 1.560 0.323) 1.593 12.808 ( 0.000 0.591 0.728) 0.938 12.826 ( 0.000 1.600 1.637) 2.289 12.848 ( 0.000 1.046 0.944) 1.409 12.870 ( 0.000 0.520 -0.796) 0.951 12.918 ( 0.000 -0.525 0.054) 0.528 12.947 ( 0.000 1.744 -1.388) 2.229 12.967 ( 0.000 -2.142 0.944) 2.341 12.988 ( 0.000 1.679 -1.109) 2.012 13.033 ( 0.000 -1.949 -0.962) 2.173 13.053 ( 0.000 0.162 0.471) 0.498 13.072 ( 0.000 -0.726 0.750) 1.044 13.081 ( 0.000 -0.921 0.132) 0.931 13.129 ( 0.000 -1.693 -0.515) 1.770 13.186 ( 0.000 -1.479 0.390) 1.530 13.210 ( 0.000 -1.168 -0.104) 1.173 13.257 ( 0.000 -1.566 -0.904) 1.808 13.281 ( 0.000 -1.485 -1.225) 1.925 13.477 ( 0.000 -11.691 0.520) 11.703 13.482 ( 0.000 -11.248 0.333) 11.253 13.640 ( 0.000 -15.319 -0.148) 15.320 13.647 ( 0.000 -15.203 -0.359) 15.208 13.726 ( 0.000 -14.110 0.428) 14.116 13.748 ( 0.000 -14.745 0.422) 14.751 13.803 ( 0.000 -13.462 -0.294) 13.465 13.816 ( 0.000 -13.690 -0.397) 13.696 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.25 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 10.455 13.083 7.068) 18.178 0.812 ( 8.370 10.042 9.196) 15.983 1.024 ( 0.137 9.228 1.492) 9.349 1.095 ( 0.328 13.595 -0.833) 13.624 1.123 ( -2.745 3.770 2.157) 5.139 1.144 ( -1.359 0.518 -2.601) 2.980 1.174 ( -1.753 3.235 -1.684) 4.047 1.219 ( -2.348 9.488 1.575) 9.901 1.332 ( -0.094 4.919 -3.919) 6.290 1.342 ( 3.074 5.993 -4.068) 7.869 1.421 ( -1.103 -1.190 -4.239) 4.538 1.496 ( -1.991 -0.026 -2.905) 3.522 1.511 ( -0.558 -1.335 -1.733) 2.257 1.521 ( -0.349 -0.122 -2.161) 2.192 1.566 ( 0.257 -2.127 0.726) 2.262 1.605 ( -0.823 -2.287 1.226) 2.722 1.642 ( 1.177 2.485 -1.580) 3.171 1.692 ( 2.219 2.847 -3.955) 5.354 1.745 ( 0.018 1.529 3.012) 3.377 1.833 ( -3.958 2.679 2.133) 5.234 1.949 ( -3.473 4.918 2.753) 6.620 2.004 ( -2.343 2.955 0.650) 3.827 2.112 ( 1.860 -0.430 2.101) 2.839 2.149 ( -1.178 -0.268 2.877) 3.120 2.224 ( 3.298 4.721 0.411) 5.773 2.318 ( -0.989 -1.663 0.511) 2.001 2.381 ( 1.972 7.494 -2.494) 8.141 2.464 ( -1.686 11.512 -1.703) 11.758 2.540 ( 0.197 8.898 0.752) 8.932 2.554 ( -0.235 0.478 1.234) 1.344 2.568 ( 1.478 11.265 1.572) 11.469 2.669 ( -1.504 15.810 -0.388) 15.886 2.719 ( -0.152 -8.549 -2.870) 9.019 2.729 ( -0.372 -8.737 -2.103) 8.994 2.838 ( 0.424 2.377 -2.462) 3.448 2.864 ( -0.680 3.397 -3.257) 4.755 2.905 ( 0.263 -4.183 1.443) 4.433 2.925 ( -0.067 -2.892 1.596) 3.304 2.949 ( -0.047 3.482 0.890) 3.595 2.972 ( -0.769 3.034 -0.591) 3.185 3.193 ( -0.006 -3.766 -2.117) 4.320 3.206 ( -0.381 2.991 -3.004) 4.256 3.268 ( 0.117 23.736 -0.299) 23.738 3.278 ( -0.348 16.841 -0.492) 16.852 3.391 ( 0.518 -4.714 0.425) 4.762 3.412 ( 0.165 -6.365 -0.119) 6.369 3.432 ( 0.404 -4.110 0.174) 4.133 3.460 ( 0.095 -5.014 -0.677) 5.060 3.800 ( -0.064 11.183 1.993) 11.360 3.801 ( -0.053 10.904 1.791) 11.050 3.940 ( -0.162 8.745 0.191) 8.749 3.944 ( -0.211 8.659 -0.170) 8.664 3.969 ( 1.384 7.605 1.613) 7.896 4.028 ( -1.151 6.715 1.563) 6.990 4.149 ( 0.635 1.541 -2.356) 2.885 4.174 ( -0.319 2.747 -2.042) 3.437 4.624 ( 0.522 29.591 0.364) 29.598 4.646 ( -0.327 29.951 -0.265) 29.954 4.832 ( 0.897 7.870 3.042) 8.485 4.867 ( -0.260 20.184 0.441) 20.191 4.913 ( 0.046 21.334 0.038) 21.335 4.958 ( -2.032 11.018 0.791) 11.232 5.054 ( 2.698 7.139 -1.504) 7.779 5.131 ( -0.990 4.428 -2.532) 5.196 5.266 ( 0.790 -9.396 0.704) 9.455 5.320 ( -1.523 -10.020 -0.743) 10.163 5.541 ( 1.175 -16.381 2.237) 16.575 5.599 ( -1.159 -14.617 0.779) 14.684 5.913 ( 0.566 -9.968 -0.066) 9.984 5.947 ( -0.941 -9.827 -0.258) 9.875 5.988 ( 1.091 -10.732 -0.987) 10.833 6.027 ( -0.700 -11.267 -2.171) 11.496 6.293 ( 1.214 1.911 2.411) 3.308 6.349 ( -0.740 1.609 0.731) 1.916 6.754 ( 1.283 -8.663 0.031) 8.758 6.815 ( -0.949 -12.394 -0.942) 12.466 6.965 ( -0.115 -10.191 -0.513) 10.204 6.985 ( -0.476 -12.361 -0.094) 12.370 7.018 ( 0.445 -16.862 -0.086) 16.868 7.053 ( -0.855 -17.064 -0.215) 17.087 7.447 ( 1.139 -4.767 -0.422) 4.919 7.456 ( 1.080 -3.648 0.068) 3.805 7.480 ( 0.417 -4.664 -0.727) 4.739 7.508 ( -0.429 -2.043 -1.300) 2.459 7.555 ( 1.832 -2.705 -0.127) 3.270 7.626 ( -0.816 -3.333 0.591) 3.482 7.634 ( 1.698 -3.402 -1.220) 3.993 7.649 ( 1.009 -2.097 1.160) 2.600 7.691 ( -1.085 -3.641 0.194) 3.804 7.701 ( -0.042 -1.972 -0.275) 1.992 7.735 ( -0.070 -1.214 0.899) 1.512 7.758 ( -0.028 0.917 -1.673) 1.908 7.770 ( 0.687 0.630 1.021) 1.382 7.780 ( 0.793 1.078 0.160) 1.348 7.794 ( -1.025 0.742 0.189) 1.279 7.835 ( 0.788 -0.434 -1.499) 1.748 7.878 ( -0.451 -1.247 2.322) 2.674 7.898 ( 0.205 0.756 1.098) 1.349 7.946 ( -2.553 0.012 1.002) 2.742 7.967 ( -1.700 -0.028 0.257) 1.719 8.772 ( 0.001 -0.140 0.010) 0.141 8.791 ( -0.352 0.227 -0.424) 0.597 8.808 ( -0.972 0.555 0.385) 1.184 8.819 ( -0.863 0.656 -0.129) 1.092 8.839 ( 0.465 2.622 -0.505) 2.711 8.860 ( -0.360 2.914 -1.230) 3.183 8.877 ( 0.250 2.639 0.009) 2.651 8.883 ( 0.127 2.489 -0.305) 2.511 9.299 ( -0.199 -3.183 1.218) 3.414 9.329 ( -1.388 -3.104 0.851) 3.505 9.367 ( 1.945 -3.784 -0.109) 4.256 9.403 ( 0.658 -3.680 -0.305) 3.750 9.593 ( -0.837 -0.677 0.206) 1.096 9.621 ( -1.930 -0.534 -0.265) 2.019 9.706 ( 1.680 -1.981 -0.482) 2.642 9.728 ( 0.446 -2.645 -0.584) 2.745 10.536 ( 0.295 1.431 -0.056) 1.462 10.540 ( 0.100 2.875 -0.106) 2.879 10.545 ( -0.131 2.269 -0.041) 2.273 10.551 ( -0.288 0.805 -0.238) 0.887 10.655 ( 0.047 3.276 -1.017) 3.430 10.660 ( -0.182 3.104 -1.151) 3.316 10.884 ( 0.257 -0.040 0.626) 0.678 10.895 ( -0.220 -0.934 0.190) 0.979 10.954 ( 0.034 0.044 0.156) 0.165 10.957 ( -0.041 1.050 0.282) 1.088 11.162 ( 0.215 -2.230 0.186) 2.248 11.166 ( 0.039 -1.993 0.086) 1.995 11.394 ( 0.042 0.082 -0.118) 0.150 11.396 ( -0.012 0.044 -0.271) 0.275 11.448 ( 0.041 0.473 0.326) 0.576 11.451 ( -0.109 0.917 0.162) 0.938 11.596 ( 0.283 5.949 0.089) 5.956 11.609 ( -0.118 5.618 -0.067) 5.619 11.610 ( 0.037 5.573 0.089) 5.574 11.617 ( -0.170 5.505 0.101) 5.508 11.692 ( 0.315 4.564 0.303) 4.584 11.707 ( -0.283 4.647 0.055) 4.656 11.743 ( 0.019 4.652 -0.488) 4.678 11.744 ( -0.012 5.056 -0.356) 5.069 12.064 ( -0.015 -1.823 -0.539) 1.901 12.067 ( -0.065 -1.798 -0.557) 1.883 12.137 ( 0.284 -2.456 0.752) 2.584 12.151 ( -0.248 -2.359 0.453) 2.415 12.182 ( 0.604 -0.236 -0.112) 0.658 12.201 ( 0.151 -0.439 -0.754) 0.885 12.231 ( -0.452 -0.588 0.480) 0.883 12.238 ( -0.329 -0.648 0.161) 0.744 12.270 ( 0.295 -2.930 -0.512) 2.989 12.284 ( -0.271 -2.964 -0.635) 3.044 12.317 ( 0.162 -5.282 0.528) 5.310 12.325 ( -0.160 -5.712 0.284) 5.721 12.387 ( 0.260 -0.399 0.366) 0.600 12.397 ( -0.159 -1.317 0.055) 1.328 12.457 ( -0.005 -2.074 0.321) 2.099 12.458 ( -0.034 -1.701 0.462) 1.763 12.521 ( 0.016 1.800 -0.756) 1.952 12.522 ( -0.050 2.315 -0.974) 2.512 12.568 ( 0.069 2.475 0.570) 2.541 12.572 ( -0.103 2.174 0.324) 2.201 12.660 ( 0.745 1.955 0.378) 2.126 12.664 ( 0.776 2.325 0.531) 2.508 12.697 ( -0.456 2.744 0.731) 2.876 12.701 ( 0.022 2.331 0.170) 2.338 12.720 ( -0.598 0.390 -0.295) 0.773 12.725 ( -0.397 1.907 0.180) 1.956 12.786 ( 0.590 1.188 0.208) 1.343 12.806 ( -0.181 0.634 0.694) 0.957 12.826 ( 0.020 1.572 1.473) 2.155 12.841 ( -0.614 1.244 0.809) 1.606 12.873 ( 0.337 0.306 -0.569) 0.729 12.905 ( -1.056 -0.578 0.067) 1.206 12.952 ( 0.556 1.924 -1.443) 2.468 12.976 ( 0.196 -0.172 -0.774) 0.816 12.987 ( 0.382 -0.322 0.362) 0.617 13.025 ( -0.739 -2.104 -0.093) 2.232 13.057 ( 0.286 0.090 0.240) 0.385 13.069 ( -0.255 -0.482 0.622) 0.827 13.089 ( 0.773 -1.002 -0.040) 1.266 13.123 ( -0.587 -1.572 -0.457) 1.740 13.190 ( 0.391 -1.430 0.314) 1.515 13.207 ( -0.294 -1.218 -0.027) 1.254 13.260 ( 0.317 -1.546 -0.976) 1.856 13.278 ( -0.359 -1.491 -1.196) 1.945 13.477 ( 0.036 -11.637 0.509) 11.648 13.481 ( -0.101 -11.337 0.380) 11.343 13.641 ( 0.156 -15.259 -0.220) 15.262 13.648 ( -0.026 -15.312 -0.420) 15.317 13.729 ( 0.290 -14.161 0.405) 14.169 13.744 ( -0.372 -14.518 0.426) 14.529 13.805 ( 0.162 -13.493 -0.333) 13.498 13.814 ( -0.208 -13.658 -0.398) 13.666 ======================= Grid point 32 (15/27) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -7.471 7.416 2.626) 10.849 0.866 ( 7.471 7.416 2.626) 10.849 1.024 ( -3.837 7.420 4.207) 9.353 1.024 ( 3.837 7.420 4.206) 9.353 1.125 ( -0.971 6.434 -3.413) 7.348 1.125 ( 0.971 6.434 -3.413) 7.348 1.168 ( -1.777 6.314 0.070) 6.560 1.168 ( 1.777 6.314 0.070) 6.560 1.362 ( -2.333 3.186 -1.117) 4.104 1.362 ( 2.333 3.186 -1.117) 4.104 1.433 ( -3.214 3.688 -6.195) 7.894 1.433 ( 3.214 3.688 -6.195) 7.894 1.517 ( -0.463 -1.171 -1.091) 1.666 1.517 ( 0.463 -1.171 -1.091) 1.666 1.582 ( -1.219 -2.649 1.052) 3.100 1.582 ( 1.219 -2.649 1.052) 3.100 1.687 ( -2.709 2.117 -1.399) 3.712 1.687 ( 2.709 2.117 -1.399) 3.712 1.765 ( -2.490 3.175 1.899) 4.459 1.765 ( 2.490 3.175 1.899) 4.459 1.942 ( -2.744 3.881 3.532) 5.921 1.942 ( 2.744 3.881 3.532) 5.921 2.133 ( -0.654 -1.349 1.966) 2.472 2.133 ( 0.654 -1.349 1.966) 2.472 2.285 ( -2.476 1.952 0.124) 3.155 2.285 ( 2.476 1.952 0.124) 3.155 2.424 ( -2.226 11.667 -1.862) 12.023 2.424 ( 2.226 11.667 -1.862) 12.023 2.546 ( -0.502 1.295 1.433) 1.995 2.546 ( 0.502 1.295 1.433) 1.995 2.617 ( -3.111 16.524 0.553) 16.823 2.617 ( 3.111 16.524 0.553) 16.823 2.723 ( -0.281 -9.959 -1.809) 10.125 2.723 ( 0.281 -9.959 -1.809) 10.125 2.850 ( -0.718 2.412 -2.879) 3.824 2.850 ( 0.718 2.412 -2.879) 3.824 2.918 ( -0.712 -4.608 1.413) 4.872 2.918 ( 0.712 -4.608 1.413) 4.872 2.954 ( -0.745 4.478 -0.117) 4.542 2.954 ( 0.745 4.478 -0.117) 4.542 3.197 ( -0.371 -0.571 -2.341) 2.438 3.197 ( 0.371 -0.571 -2.341) 2.438 3.272 ( -0.259 20.191 -0.577) 20.201 3.272 ( 0.259 20.191 -0.577) 20.201 3.404 ( -0.651 -4.918 0.390) 4.976 3.404 ( 0.651 -4.918 0.390) 4.976 3.451 ( -0.988 -4.778 -0.739) 4.935 3.451 ( 0.988 -4.778 -0.739) 4.935 3.800 ( -0.047 10.980 1.813) 11.129 3.800 ( 0.047 10.980 1.813) 11.129 3.940 ( -0.161 8.599 -0.028) 8.600 3.940 ( 0.161 8.599 -0.028) 8.600 4.000 ( -1.584 7.183 1.629) 7.534 4.000 ( 1.584 7.183 1.629) 7.534 4.163 ( -0.723 2.102 -2.208) 3.133 4.163 ( 0.723 2.102 -2.208) 3.133 4.636 ( -0.619 29.699 0.136) 29.706 4.636 ( 0.619 29.699 0.136) 29.706 4.855 ( -1.056 13.476 1.195) 13.570 4.855 ( 1.056 13.476 1.195) 13.570 4.924 ( -1.187 17.152 0.902) 17.217 4.924 ( 1.187 17.152 0.902) 17.217 5.101 ( -2.017 5.664 -2.403) 6.474 5.101 ( 2.017 5.664 -2.403) 6.474 5.289 ( -1.448 -9.789 0.243) 9.899 5.289 ( 1.448 -9.789 0.243) 9.899 5.570 ( -1.601 -15.449 1.463) 15.601 5.570 ( 1.601 -15.449 1.463) 15.601 5.928 ( -0.890 -9.861 -0.165) 9.903 5.928 ( 0.890 -9.861 -0.165) 9.903 6.009 ( -1.020 -11.116 -1.633) 11.282 6.009 ( 1.020 -11.116 -1.633) 11.282 6.324 ( -1.644 1.818 1.558) 2.904 6.324 ( 1.644 1.818 1.558) 2.904 6.786 ( -1.772 -10.153 -0.753) 10.334 6.786 ( 1.772 -10.153 -0.753) 10.334 6.971 ( -0.671 -11.115 0.292) 11.139 6.971 ( 0.671 -11.115 0.292) 11.139 7.034 ( -0.993 -17.383 -0.479) 17.418 7.034 ( 0.993 -17.383 -0.479) 17.418 7.465 ( -0.415 -4.551 -0.330) 4.582 7.465 ( 0.415 -4.551 -0.330) 4.582 7.495 ( -0.944 -3.500 -1.310) 3.855 7.495 ( 0.944 -3.500 -1.310) 3.855 7.595 ( -2.023 -3.134 0.454) 3.758 7.595 ( 2.023 -3.134 0.454) 3.758 7.666 ( -0.782 -3.436 0.225) 3.531 7.666 ( 0.782 -3.436 0.225) 3.531 7.681 ( -1.733 -2.647 -0.616) 3.223 7.681 ( 1.733 -2.647 -0.616) 3.223 7.747 ( -1.046 -0.543 -0.045) 1.180 7.747 ( 1.046 -0.543 -0.045) 1.180 7.776 ( -0.365 2.440 0.454) 2.509 7.776 ( 0.365 2.440 0.454) 2.509 7.824 ( -2.292 0.148 -0.136) 2.300 7.824 ( 2.292 0.148 -0.136) 2.300 7.885 ( -1.389 0.043 1.496) 2.042 7.885 ( 1.389 0.043 1.496) 2.042 7.930 ( -1.570 -0.563 0.801) 1.850 7.930 ( 1.570 -0.563 0.801) 1.850 8.777 ( -0.590 0.005 0.079) 0.596 8.777 ( 0.590 0.005 0.079) 0.596 8.805 ( -0.443 0.826 0.082) 0.941 8.805 ( 0.443 0.826 0.082) 0.941 8.850 ( -0.621 2.493 -0.803) 2.692 8.850 ( 0.621 2.493 -0.803) 2.692 8.882 ( -0.191 2.588 -0.038) 2.596 8.882 ( 0.191 2.588 -0.038) 2.596 9.306 ( -0.826 -2.952 1.118) 3.263 9.306 ( 0.826 -2.952 1.118) 3.263 9.400 ( -1.074 -4.317 -0.564) 4.484 9.400 ( 1.074 -4.317 -0.564) 4.484 9.591 ( -0.827 0.005 0.227) 0.857 9.591 ( 0.827 0.005 0.227) 0.857 9.728 ( -0.539 -2.488 -0.573) 2.609 9.728 ( 0.539 -2.488 -0.573) 2.609 10.542 ( -0.147 2.593 -0.073) 2.598 10.542 ( 0.147 2.593 -0.073) 2.598 10.544 ( -0.412 1.073 -0.155) 1.160 10.544 ( 0.412 1.073 -0.155) 1.160 10.657 ( -0.136 3.201 -1.038) 3.368 10.657 ( 0.136 3.201 -1.038) 3.368 10.890 ( -0.316 -0.497 0.349) 0.685 10.890 ( 0.316 -0.497 0.349) 0.685 10.955 ( -0.066 0.562 0.254) 0.621 10.955 ( 0.066 0.562 0.254) 0.621 11.166 ( -0.121 -2.140 0.115) 2.146 11.166 ( 0.121 -2.140 0.115) 2.146 11.395 ( -0.069 0.067 -0.223) 0.242 11.395 ( 0.069 0.067 -0.223) 0.242 11.449 ( -0.089 0.690 0.250) 0.739 11.449 ( 0.089 0.690 0.250) 0.739 11.603 ( -0.374 5.870 -0.064) 5.883 11.603 ( 0.374 5.870 -0.064) 5.883 11.613 ( -0.217 5.446 0.176) 5.453 11.613 ( 0.217 5.446 0.176) 5.453 11.700 ( -0.425 4.637 0.180) 4.659 11.700 ( 0.425 4.637 0.180) 4.659 11.743 ( -0.017 4.840 -0.445) 4.860 11.743 ( 0.017 4.840 -0.445) 4.860 12.065 ( -0.110 -1.784 -0.445) 1.842 12.065 ( 0.110 -1.784 -0.445) 1.842 12.144 ( -0.403 -2.476 0.514) 2.561 12.144 ( 0.403 -2.476 0.514) 2.561 12.196 ( -0.664 -0.299 -0.415) 0.838 12.196 ( 0.664 -0.299 -0.415) 0.838 12.230 ( -0.372 -0.661 0.298) 0.814 12.230 ( 0.372 -0.661 0.298) 0.814 12.277 ( -0.382 -2.933 -0.590) 3.016 12.277 ( 0.382 -2.933 -0.590) 3.016 12.321 ( -0.216 -5.498 0.409) 5.517 12.321 ( 0.216 -5.498 0.409) 5.517 12.392 ( -0.290 -0.886 0.205) 0.955 12.392 ( 0.290 -0.886 0.205) 0.955 12.457 ( -0.014 -1.882 0.398) 1.924 12.457 ( 0.014 -1.882 0.398) 1.924 12.521 ( -0.049 2.045 -0.844) 2.213 12.521 ( 0.049 2.045 -0.844) 2.213 12.570 ( -0.115 2.346 0.469) 2.395 12.570 ( 0.115 2.346 0.469) 2.395 12.674 ( -0.333 2.593 0.285) 2.630 12.674 ( 0.333 2.593 0.285) 2.630 12.693 ( -0.508 1.745 0.476) 1.878 12.693 ( 0.508 1.745 0.476) 1.878 12.717 ( -0.316 1.650 0.199) 1.692 12.717 ( 0.316 1.650 0.199) 1.692 12.799 ( -0.563 0.745 0.367) 1.003 12.799 ( 0.563 0.745 0.367) 1.003 12.830 ( -0.416 1.534 1.052) 1.906 12.830 ( 0.416 1.534 1.052) 1.906 12.885 ( -0.870 -0.182 -0.218) 0.915 12.885 ( 0.870 -0.182 -0.218) 0.915 12.967 ( -0.773 1.854 -1.562) 2.545 12.967 ( 0.773 1.854 -1.562) 2.545 13.006 ( -1.103 -2.307 0.795) 2.678 13.006 ( 1.103 -2.307 0.795) 2.678 13.063 ( -0.331 -0.091 0.334) 0.479 13.063 ( 0.331 -0.091 0.334) 0.479 13.107 ( -0.935 -1.283 -0.293) 1.614 13.107 ( 0.935 -1.283 -0.293) 1.614 13.199 ( -0.482 -1.324 0.144) 1.417 13.199 ( 0.482 -1.324 0.144) 1.417 13.269 ( -0.486 -1.513 -1.107) 1.936 13.269 ( 0.486 -1.513 -1.107) 1.936 13.478 ( -0.114 -11.501 0.460) 11.511 13.478 ( 0.114 -11.501 0.460) 11.511 13.645 ( -0.209 -15.291 -0.359) 15.297 13.645 ( 0.209 -15.291 -0.359) 15.297 13.736 ( -0.422 -14.284 0.399) 14.296 13.736 ( 0.422 -14.284 0.399) 14.296 13.809 ( -0.264 -13.577 -0.383) 13.585 13.809 ( 0.264 -13.577 -0.383) 13.585 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.000 15.167 5.433) 16.111 0.990 ( 0.000 9.365 -0.179) 9.367 1.112 ( 0.000 3.310 3.039) 4.493 1.142 ( 0.000 -2.282 1.359) 2.656 1.147 ( 0.000 -1.562 -2.551) 2.991 1.217 ( 0.000 3.071 -1.415) 3.381 1.239 ( 0.000 0.543 -0.765) 0.938 1.350 ( 0.000 1.351 -2.277) 2.647 1.390 ( 0.000 -1.932 -1.930) 2.731 1.391 ( 0.000 -7.102 -4.087) 8.194 1.449 ( 0.000 2.627 -2.131) 3.383 1.450 ( 0.000 1.116 -0.780) 1.362 1.484 ( 0.000 4.990 -0.907) 5.072 1.504 ( 0.000 -1.595 0.632) 1.715 1.513 ( 0.000 -2.056 1.687) 2.660 1.558 ( 0.000 -2.048 0.579) 2.128 1.699 ( 0.000 3.426 -2.364) 4.162 1.787 ( 0.000 6.606 -4.236) 7.848 1.858 ( 0.000 6.315 2.173) 6.678 1.884 ( 0.000 -3.187 1.054) 3.357 1.995 ( 0.000 -0.151 -1.477) 1.485 2.125 ( 0.000 -9.059 -3.572) 9.738 2.128 ( 0.000 -1.330 4.106) 4.316 2.174 ( 0.000 6.779 2.162) 7.115 2.199 ( 0.000 -6.171 3.642) 7.166 2.234 ( 0.000 2.223 -1.003) 2.439 2.283 ( 0.000 4.635 1.187) 4.784 2.462 ( 0.000 -2.270 -0.796) 2.405 2.464 ( 0.000 -1.662 -1.577) 2.291 2.476 ( 0.000 -4.280 -0.427) 4.301 2.492 ( 0.000 -8.371 -2.049) 8.618 2.529 ( 0.000 -6.657 -2.182) 7.005 2.784 ( 0.000 -1.084 -0.878) 1.395 2.836 ( 0.000 0.186 0.158) 0.244 2.892 ( 0.000 0.231 -1.216) 1.238 2.905 ( 0.000 -2.896 -1.338) 3.190 2.926 ( 0.000 -10.751 -1.016) 10.799 2.938 ( 0.000 -0.374 -0.360) 0.520 2.992 ( 0.000 0.569 -0.457) 0.730 3.008 ( 0.000 -5.712 -1.010) 5.800 3.303 ( 0.000 -1.018 -1.641) 1.932 3.314 ( 0.000 -1.565 -1.268) 2.014 3.348 ( 0.000 0.501 0.588) 0.772 3.359 ( 0.000 -0.499 0.468) 0.684 3.664 ( 0.000 54.044 3.293) 54.144 3.816 ( 0.000 48.384 0.957) 48.393 3.963 ( 0.000 11.705 1.629) 11.818 3.993 ( 0.000 8.469 1.844) 8.667 4.072 ( 0.000 7.911 0.222) 7.914 4.073 ( 0.000 8.175 -0.579) 8.196 4.084 ( 0.000 5.948 0.539) 5.973 4.115 ( 0.000 33.921 0.508) 33.924 4.140 ( 0.000 1.815 -0.731) 1.956 4.142 ( 0.000 29.890 -2.227) 29.973 4.166 ( 0.000 6.040 0.160) 6.042 4.229 ( 0.000 9.145 -0.472) 9.158 4.824 ( 0.000 -39.479 2.777) 39.577 4.890 ( 0.000 -24.610 1.158) 24.637 4.902 ( 0.000 -28.959 0.963) 28.975 4.939 ( 0.000 -26.464 0.380) 26.467 5.056 ( 0.000 -5.042 1.427) 5.240 5.131 ( 0.000 5.231 0.152) 5.233 5.168 ( 0.000 4.786 0.741) 4.843 5.179 ( 0.000 -2.811 0.438) 2.845 5.379 ( 0.000 34.070 -0.142) 34.070 5.405 ( 0.000 36.041 -0.558) 36.046 5.514 ( 0.000 22.800 -0.368) 22.803 5.581 ( 0.000 22.187 -1.977) 22.275 5.733 ( 0.000 -1.029 -0.885) 1.357 5.747 ( 0.000 -5.091 -0.195) 5.095 5.794 ( 0.000 -0.187 -0.855) 0.875 5.837 ( 0.000 -3.238 -2.403) 4.032 6.227 ( 0.000 -20.922 -0.025) 20.922 6.233 ( 0.000 -13.394 -0.127) 13.395 6.394 ( 0.000 -28.109 0.773) 28.120 6.441 ( 0.000 -25.070 -0.433) 25.074 6.609 ( 0.000 -11.845 -0.277) 11.849 6.647 ( 0.000 -10.090 -1.346) 10.180 6.724 ( 0.000 -5.286 1.930) 5.627 6.803 ( 0.000 -8.858 -0.262) 8.861 7.363 ( 0.000 -1.785 0.189) 1.795 7.372 ( 0.000 -2.702 0.129) 2.705 7.419 ( 0.000 -0.119 1.016) 1.023 7.463 ( 0.000 -3.729 0.261) 3.738 7.501 ( 0.000 -0.099 -1.117) 1.121 7.529 ( 0.000 -2.912 -1.441) 3.249 7.600 ( 0.000 -0.352 -0.109) 0.368 7.605 ( 0.000 -0.753 1.725) 1.882 7.661 ( 0.000 -0.583 -0.423) 0.720 7.667 ( 0.000 -1.384 -1.948) 2.389 7.699 ( 0.000 -0.709 0.631) 0.949 7.727 ( 0.000 -2.582 -0.700) 2.675 7.767 ( 0.000 0.881 0.863) 1.233 7.791 ( 0.000 -0.754 -0.094) 0.760 7.813 ( 0.000 0.597 1.549) 1.660 7.829 ( 0.000 -0.199 1.143) 1.160 7.878 ( 0.000 1.755 1.240) 2.149 7.908 ( 0.000 -0.518 0.305) 0.601 7.981 ( 0.000 0.082 0.107) 0.134 7.984 ( 0.000 -0.013 -0.223) 0.223 8.777 ( 0.000 0.472 -0.225) 0.523 8.788 ( 0.000 -0.462 -0.465) 0.655 8.811 ( 0.000 -0.631 -0.156) 0.650 8.812 ( 0.000 -0.551 -0.172) 0.577 8.918 ( 0.000 3.538 -0.121) 3.540 8.932 ( 0.000 2.718 0.171) 2.724 8.937 ( 0.000 3.026 0.336) 3.045 8.947 ( 0.000 1.793 -0.831) 1.976 9.234 ( 0.000 -2.016 0.724) 2.142 9.262 ( 0.000 -3.864 0.216) 3.870 9.278 ( 0.000 -2.003 0.232) 2.016 9.310 ( 0.000 -4.266 -0.279) 4.275 9.601 ( 0.000 1.342 0.179) 1.354 9.635 ( 0.000 -0.115 -0.936) 0.943 9.651 ( 0.000 -1.179 -0.454) 1.263 9.655 ( 0.000 -3.288 -0.180) 3.293 10.583 ( 0.000 2.544 0.062) 2.545 10.587 ( 0.000 1.756 -0.042) 1.757 10.593 ( 0.000 1.433 -0.073) 1.435 10.597 ( 0.000 1.592 -0.144) 1.598 10.731 ( 0.000 4.382 -0.881) 4.469 10.732 ( 0.000 3.994 -0.891) 4.092 10.825 ( 0.000 -4.590 -0.336) 4.602 10.829 ( 0.000 -4.701 -0.432) 4.721 11.004 ( 0.000 4.184 0.762) 4.252 11.024 ( 0.000 4.236 0.307) 4.247 11.094 ( 0.000 -4.095 0.499) 4.125 11.108 ( 0.000 -3.691 0.160) 3.695 11.453 ( 0.000 4.132 0.176) 4.136 11.456 ( 0.000 4.271 0.050) 4.272 11.483 ( 0.000 1.519 0.194) 1.531 11.492 ( 0.000 1.266 -0.061) 1.267 11.675 ( 0.000 1.884 -0.061) 1.885 11.676 ( 0.000 1.256 -0.078) 1.258 11.680 ( 0.000 1.675 0.230) 1.691 11.692 ( 0.000 1.104 -0.066) 1.106 11.831 ( 0.000 8.947 0.204) 8.950 11.848 ( 0.000 8.320 0.181) 8.322 11.885 ( 0.000 8.555 -0.718) 8.585 11.890 ( 0.000 8.558 -0.443) 8.569 11.997 ( 0.000 -5.762 -0.077) 5.763 12.000 ( 0.000 -5.164 -0.146) 5.166 12.056 ( 0.000 -6.294 0.104) 6.295 12.068 ( 0.000 -7.227 -0.155) 7.228 12.167 ( 0.000 -0.828 0.125) 0.837 12.173 ( 0.000 -1.819 -0.144) 1.824 12.196 ( 0.000 -2.151 -0.401) 2.188 12.201 ( 0.000 -2.750 0.258) 2.762 12.220 ( 0.000 -1.616 0.082) 1.618 12.220 ( 0.000 -1.917 -0.618) 2.014 12.228 ( 0.000 -1.353 0.295) 1.385 12.234 ( 0.000 -1.646 0.149) 1.653 12.386 ( 0.000 0.312 0.259) 0.405 12.389 ( 0.000 0.638 0.223) 0.675 12.412 ( 0.000 -2.041 0.481) 2.097 12.418 ( 0.000 -2.028 0.391) 2.065 12.552 ( 0.000 2.376 -0.228) 2.387 12.566 ( 0.000 2.022 -0.547) 2.095 12.595 ( 0.000 -0.375 0.041) 0.377 12.595 ( 0.000 -0.179 0.047) 0.185 12.683 ( 0.000 1.397 0.159) 1.406 12.711 ( 0.000 -1.097 -0.557) 1.230 12.735 ( 0.000 -0.016 1.134) 1.134 12.754 ( 0.000 -0.794 0.858) 1.169 12.812 ( 0.000 9.790 0.580) 9.807 12.843 ( 0.000 6.920 0.056) 6.921 12.866 ( 0.000 4.586 -0.004) 4.586 12.883 ( 0.000 7.656 0.100) 7.656 12.891 ( 0.000 5.732 0.633) 5.767 12.910 ( 0.000 5.025 0.130) 5.027 12.913 ( 0.000 2.598 0.285) 2.613 12.923 ( 0.000 3.860 0.340) 3.875 12.963 ( 0.000 6.349 0.200) 6.352 12.974 ( 0.000 0.723 -0.963) 1.204 13.025 ( 0.000 3.003 -0.319) 3.020 13.032 ( 0.000 -0.254 0.010) 0.254 13.043 ( 0.000 -2.737 -0.145) 2.741 13.059 ( 0.000 -1.970 -1.074) 2.244 13.077 ( 0.000 0.040 0.771) 0.772 13.096 ( 0.000 1.177 0.470) 1.267 13.151 ( 0.000 -1.389 0.676) 1.545 13.171 ( 0.000 -3.362 0.919) 3.485 13.222 ( 0.000 -4.429 -0.840) 4.508 13.230 ( 0.000 -7.702 -0.728) 7.736 13.238 ( 0.000 -6.236 0.097) 6.237 13.258 ( 0.000 -6.215 -0.043) 6.216 13.278 ( 0.000 -14.788 -0.412) 14.794 13.285 ( 0.000 -14.856 -0.725) 14.874 13.398 ( 0.000 -12.629 0.146) 12.630 13.410 ( 0.000 -13.890 0.071) 13.891 13.480 ( 0.000 -15.279 -0.479) 15.287 13.484 ( 0.000 -16.061 -0.465) 16.068 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.25 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 4.507 11.872 3.957) 13.301 1.018 ( 2.195 6.551 -0.644) 6.939 1.112 ( -1.467 2.731 0.565) 3.151 1.122 ( -0.102 -0.336 0.765) 0.842 1.149 ( -0.068 -0.878 1.062) 1.380 1.209 ( -1.153 6.718 -0.101) 6.817 1.248 ( 1.216 -1.637 -2.216) 3.012 1.341 ( -1.986 -0.154 -3.402) 3.942 1.360 ( -0.352 -1.271 -2.363) 2.706 1.411 ( 1.127 -2.445 -2.090) 3.408 1.445 ( -1.611 -0.141 -1.041) 1.923 1.453 ( -0.105 1.043 -0.572) 1.195 1.473 ( 0.886 1.744 -1.695) 2.588 1.508 ( -0.400 -1.722 0.859) 1.965 1.511 ( 0.249 -1.641 0.575) 1.757 1.550 ( -1.201 -2.591 0.515) 2.902 1.726 ( 2.800 6.172 -1.953) 7.054 1.800 ( 0.811 6.787 -2.947) 7.443 1.858 ( 0.157 6.109 0.692) 6.150 1.892 ( 0.279 -1.307 1.070) 1.712 2.012 ( 1.749 -0.018 -1.116) 2.075 2.083 ( -2.754 -0.453 2.368) 3.660 2.116 ( -2.775 3.411 1.880) 4.782 2.143 ( -1.002 -0.905 -2.312) 2.678 2.199 ( 0.410 -5.481 2.745) 6.143 2.256 ( -0.888 4.956 1.242) 5.185 2.289 ( 2.590 -5.911 1.588) 6.646 2.443 ( -3.382 -7.735 -0.202) 8.445 2.458 ( -0.133 -1.503 -1.180) 1.916 2.464 ( -0.185 -1.749 -1.246) 2.155 2.495 ( 0.686 -6.434 -2.219) 6.841 2.525 ( -0.495 -7.081 -2.319) 7.468 2.787 ( 0.406 -0.091 -0.320) 0.525 2.827 ( -1.012 0.498 0.603) 1.279 2.901 ( 0.773 -0.901 -1.085) 1.608 2.912 ( 0.606 -3.933 -1.550) 4.271 2.938 ( 0.758 -2.050 -0.796) 2.326 2.945 ( 0.967 -6.540 -0.966) 6.681 2.983 ( -0.893 0.704 -0.655) 1.312 2.999 ( -0.909 -5.870 -1.043) 6.031 3.312 ( 0.732 -0.778 -1.333) 1.708 3.322 ( 0.729 -1.546 -1.226) 2.103 3.341 ( -0.597 0.502 0.183) 0.801 3.355 ( -0.474 -0.960 0.067) 1.073 3.682 ( 1.823 53.787 3.367) 53.923 3.790 ( -2.391 49.846 1.685) 49.931 3.971 ( 0.690 10.965 1.534) 11.093 3.992 ( -0.175 8.750 1.754) 8.925 4.069 ( -0.004 8.185 -0.308) 8.190 4.077 ( 0.030 4.654 0.060) 4.654 4.086 ( 0.200 8.499 0.454) 8.513 4.107 ( -0.749 31.525 -0.218) 31.535 4.135 ( -0.008 13.294 -1.174) 13.345 4.144 ( -0.203 16.308 -0.710) 16.325 4.176 ( 0.996 10.227 -0.362) 10.282 4.221 ( -0.838 9.576 -0.451) 9.623 4.834 ( 0.965 -38.489 2.434) 38.578 4.880 ( -0.892 -30.092 1.107) 30.126 4.908 ( 0.486 -26.071 1.009) 26.095 4.934 ( -0.494 -26.984 0.543) 26.994 5.062 ( 0.691 -1.655 1.637) 2.429 5.115 ( -1.375 4.560 0.861) 4.840 5.179 ( 0.720 3.298 0.141) 3.379 5.184 ( 0.378 -2.258 0.213) 2.299 5.382 ( 0.316 34.562 -0.241) 34.564 5.401 ( -0.394 35.839 -0.510) 35.845 5.523 ( 0.878 22.672 -0.619) 22.697 5.570 ( -0.987 22.266 -1.741) 22.356 5.734 ( 0.096 -1.466 -0.818) 1.681 5.744 ( -0.261 -4.155 -0.314) 4.175 5.801 ( 0.609 -0.861 -1.201) 1.598 5.831 ( -0.608 -2.852 -2.281) 3.702 6.230 ( 0.260 -19.863 0.014) 19.865 6.235 ( 0.117 -14.914 -0.033) 14.915 6.400 ( 0.569 -27.982 0.420) 27.991 6.434 ( -0.706 -25.872 -0.423) 25.885 6.623 ( 1.382 -10.290 0.037) 10.383 6.664 ( 1.332 -8.666 -1.054) 8.831 6.713 ( -0.847 -7.037 1.576) 7.261 6.781 ( -2.119 -8.983 -0.273) 9.234 7.376 ( 1.167 -1.751 0.129) 2.108 7.386 ( 1.318 -2.736 0.113) 3.039 7.415 ( -0.415 -0.603 0.660) 0.985 7.448 ( -1.221 -3.304 0.123) 3.524 7.521 ( 1.725 -0.223 -0.944) 1.979 7.550 ( 1.888 -2.916 -1.368) 3.733 7.591 ( -0.926 -0.258 -0.240) 0.991 7.610 ( 0.080 -1.490 1.184) 1.905 7.650 ( -0.427 -0.329 -0.701) 0.884 7.667 ( -0.315 -0.793 -0.972) 1.294 7.695 ( -0.323 -1.708 0.810) 1.918 7.719 ( -0.888 -2.848 -0.143) 2.986 7.788 ( 2.343 1.798 0.850) 3.073 7.811 ( 1.562 0.868 0.695) 1.917 7.830 ( 1.945 -0.368 0.322) 2.006 7.837 ( 0.757 0.763 0.639) 1.251 7.869 ( -0.723 1.065 1.343) 1.860 7.899 ( -0.886 -0.785 0.491) 1.282 7.948 ( -3.002 0.410 0.323) 3.047 7.960 ( -2.379 -0.631 -0.051) 2.461 8.776 ( -0.003 0.494 -0.186) 0.528 8.787 ( -0.045 -0.364 -0.478) 0.603 8.799 ( -0.825 -0.363 -0.023) 0.902 8.806 ( -0.613 -0.817 -0.247) 1.050 8.922 ( 0.335 3.578 -0.163) 3.597 8.933 ( -0.045 3.071 0.088) 3.073 8.938 ( 0.238 2.788 0.170) 2.804 8.947 ( -0.044 2.035 -0.520) 2.101 9.235 ( 0.254 -1.660 0.802) 1.861 9.266 ( -0.974 -1.674 0.453) 1.989 9.273 ( 0.919 -4.556 0.034) 4.648 9.307 ( -0.439 -4.860 -0.320) 4.891 9.602 ( 0.177 1.804 0.074) 1.814 9.624 ( -0.791 1.069 -0.591) 1.455 9.658 ( 0.545 -2.893 -0.472) 2.982 9.663 ( 0.433 -2.895 -0.378) 2.951 10.584 ( 0.037 2.431 0.033) 2.432 10.586 ( -0.064 1.884 -0.031) 1.886 10.593 ( 0.038 1.444 -0.081) 1.447 10.596 ( -0.076 1.559 -0.130) 1.566 10.731 ( -0.030 4.265 -0.852) 4.349 10.732 ( -0.047 4.159 -0.835) 4.242 10.826 ( 0.017 -4.638 -0.375) 4.653 10.828 ( -0.074 -4.695 -0.434) 4.716 11.008 ( 0.317 4.220 0.700) 4.290 11.021 ( -0.220 4.255 0.380) 4.277 11.097 ( 0.281 -4.068 0.426) 4.100 11.107 ( -0.121 -3.779 0.191) 3.786 11.453 ( 0.053 4.151 0.152) 4.154 11.456 ( -0.029 4.243 0.058) 4.244 11.485 ( 0.106 1.493 0.155) 1.504 11.491 ( -0.147 1.323 -0.026) 1.332 11.676 ( 0.073 1.797 -0.058) 1.799 11.677 ( 0.025 1.502 -0.063) 1.504 11.681 ( 0.121 1.469 0.165) 1.483 11.690 ( -0.179 1.151 -0.049) 1.166 11.834 ( 0.255 8.849 0.221) 8.855 11.846 ( -0.218 8.405 0.216) 8.410 11.886 ( 0.039 8.532 -0.721) 8.562 11.889 ( -0.089 8.537 -0.516) 8.553 11.998 ( 0.050 -5.659 -0.072) 5.659 12.000 ( -0.028 -5.246 -0.109) 5.247 12.057 ( 0.112 -6.396 0.060) 6.397 12.066 ( -0.223 -7.070 -0.126) 7.075 12.172 ( 0.498 -0.940 0.082) 1.067 12.176 ( 0.278 -1.896 0.014) 1.916 12.192 ( -0.310 -2.322 -0.101) 2.345 12.201 ( -0.086 -2.789 0.245) 2.801 12.214 ( -0.311 -1.378 -0.225) 1.431 12.220 ( -0.093 -1.188 -0.231) 1.214 12.228 ( 0.102 -1.877 -0.136) 1.885 12.235 ( -0.065 -1.728 0.089) 1.732 12.386 ( 0.036 0.346 0.276) 0.444 12.389 ( -0.050 0.579 0.254) 0.634 12.413 ( 0.045 -2.054 0.471) 2.108 12.416 ( -0.101 -2.039 0.412) 2.083 12.555 ( 0.250 2.372 -0.229) 2.396 12.565 ( -0.130 2.137 -0.445) 2.187 12.595 ( 0.016 -0.359 0.050) 0.363 12.595 ( 0.000 -0.216 0.051) 0.222 12.690 ( 0.738 1.253 0.181) 1.466 12.712 ( 0.057 -0.514 -0.267) 0.583 12.735 ( 0.015 -0.512 0.790) 0.941 12.748 ( -0.549 -1.070 0.574) 1.333 12.816 ( 0.364 9.667 0.484) 9.686 12.836 ( -0.525 7.936 0.144) 7.955 12.870 ( 0.380 4.297 0.034) 4.314 12.886 ( 0.241 8.370 -0.016) 8.373 12.895 ( 0.263 6.449 0.476) 6.472 12.900 ( -0.685 2.582 0.465) 2.712 12.912 ( -0.256 2.866 0.154) 2.882 12.917 ( -0.427 4.320 0.358) 4.356 12.964 ( 0.157 5.445 0.241) 5.452 12.972 ( -0.141 1.620 -0.491) 1.699 13.028 ( 0.329 2.986 -0.321) 3.021 13.035 ( 0.163 0.197 0.013) 0.257 13.044 ( 0.057 -3.048 -0.284) 3.062 13.054 ( -0.421 -1.951 -1.055) 2.257 13.080 ( 0.297 0.000 0.643) 0.708 13.094 ( -0.247 0.895 0.479) 1.045 13.155 ( 0.371 -1.554 0.675) 1.735 13.169 ( -0.168 -2.887 0.844) 3.012 13.224 ( 0.108 -5.084 -0.816) 5.150 13.229 ( -0.112 -7.364 -0.734) 7.401 13.241 ( 0.213 -6.052 0.088) 6.056 13.254 ( -0.328 -6.215 0.005) 6.224 13.280 ( 0.165 -14.651 -0.481) 14.660 13.285 ( -0.048 -14.769 -0.700) 14.786 13.400 ( 0.131 -12.909 0.143) 12.911 13.408 ( -0.190 -13.783 0.090) 13.784 13.480 ( 0.010 -15.427 -0.491) 15.435 13.482 ( -0.098 -15.974 -0.478) 15.981 ======================= Grid point 37 (18/27) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -3.643 6.248 1.419) 7.370 1.014 ( 3.643 6.248 1.419) 7.370 1.103 ( -1.634 -1.312 -0.704) 2.211 1.103 ( 1.634 -1.312 -0.704) 2.211 1.173 ( -2.185 6.920 1.537) 7.418 1.173 ( 2.185 6.920 1.537) 7.418 1.286 ( -2.554 -1.093 -3.200) 4.238 1.286 ( 2.554 -1.093 -3.200) 4.238 1.387 ( -2.290 1.624 -1.555) 3.209 1.387 ( 2.290 1.624 -1.555) 3.209 1.448 ( -0.927 -2.873 -1.513) 3.377 1.448 ( 0.927 -2.873 -1.513) 3.377 1.493 ( -1.077 -0.161 -0.654) 1.270 1.493 ( 1.077 -0.161 -0.654) 1.270 1.522 ( -1.056 -2.386 1.198) 2.871 1.522 ( 1.056 -2.386 1.198) 2.871 1.787 ( -2.461 7.213 -1.657) 7.799 1.787 ( 2.461 7.213 -1.657) 7.799 1.877 ( -1.584 3.826 -0.364) 4.157 1.877 ( 1.584 3.826 -0.364) 4.157 2.046 ( -1.246 1.032 1.827) 2.440 2.046 ( 1.246 1.032 1.827) 2.440 2.100 ( -2.120 2.326 -0.152) 3.150 2.100 ( 2.120 2.326 -0.152) 3.150 2.225 ( -1.786 -2.477 1.814) 3.552 2.225 ( 1.786 -2.477 1.814) 3.552 2.362 ( -4.318 -8.580 0.800) 9.639 2.362 ( 4.318 -8.580 0.800) 9.639 2.459 ( -0.229 -1.532 -1.240) 1.984 2.459 ( 0.229 -1.532 -1.240) 1.984 2.511 ( -0.823 -6.899 -2.456) 7.369 2.511 ( 0.823 -6.899 -2.456) 7.369 2.803 ( -1.161 0.771 0.504) 1.482 2.803 ( 1.161 0.771 0.504) 1.482 2.915 ( -0.455 -3.065 -1.080) 3.281 2.915 ( 0.455 -3.065 -1.080) 3.281 2.958 ( -1.243 0.457 -1.163) 1.763 2.958 ( 1.243 0.457 -1.163) 1.763 2.974 ( -1.415 -6.487 -1.011) 6.716 2.974 ( 1.415 -6.487 -1.011) 6.716 3.327 ( -0.729 -0.171 -0.689) 1.018 3.327 ( 0.729 -0.171 -0.689) 1.018 3.340 ( -0.951 -1.281 -0.682) 1.735 3.340 ( 0.951 -1.281 -0.682) 1.735 3.733 ( -3.070 52.289 2.895) 52.459 3.733 ( 3.070 52.289 2.895) 52.459 3.985 ( -0.584 9.586 1.568) 9.731 3.985 ( 0.584 9.586 1.568) 9.731 4.073 ( -0.345 5.076 -0.187) 5.091 4.073 ( 0.345 5.076 -0.187) 5.091 4.093 ( -0.518 19.316 0.005) 19.323 4.093 ( 0.518 19.316 0.005) 19.323 4.138 ( -0.294 15.861 -0.778) 15.882 4.138 ( 0.294 15.861 -0.778) 15.882 4.199 ( -1.245 10.711 -0.456) 10.792 4.199 ( 1.245 10.711 -0.456) 10.792 4.858 ( -1.277 -35.325 1.651) 35.387 4.858 ( 1.277 -35.325 1.651) 35.387 4.921 ( -0.759 -26.413 0.819) 26.436 4.921 ( 0.759 -26.413 0.819) 26.436 5.085 ( -1.515 2.647 1.546) 3.419 5.085 ( 1.515 2.647 1.546) 3.419 5.188 ( -0.100 0.070 -0.086) 0.149 5.188 ( 0.100 0.070 -0.086) 0.149 5.391 ( -0.542 35.348 -0.404) 35.355 5.391 ( 0.542 35.348 -0.404) 35.355 5.546 ( -1.336 22.445 -1.185) 22.516 5.546 ( 1.336 22.445 -1.185) 22.516 5.738 ( -0.282 -2.598 -0.595) 2.681 5.738 ( 0.282 -2.598 -0.595) 2.681 5.816 ( -0.831 -1.954 -1.846) 2.814 5.816 ( 0.831 -1.954 -1.846) 2.814 6.235 ( -0.157 -17.628 0.059) 17.629 6.235 ( 0.157 -17.628 0.059) 17.629 6.416 ( -0.972 -27.217 -0.175) 27.234 6.416 ( 0.972 -27.217 -0.175) 27.234 6.658 ( -1.805 -7.326 0.468) 7.559 6.658 ( 1.805 -7.326 0.468) 7.559 6.731 ( -2.516 -9.651 -0.205) 9.975 6.731 ( 2.516 -9.651 -0.205) 9.975 7.400 ( -1.075 -1.336 0.175) 1.724 7.400 ( 1.075 -1.336 0.175) 1.724 7.419 ( -1.674 -3.005 0.131) 3.442 7.419 ( 1.674 -3.005 0.131) 3.442 7.559 ( -1.846 -0.002 -0.830) 2.024 7.559 ( 1.846 -0.002 -0.830) 2.024 7.593 ( -1.750 -3.047 -0.714) 3.585 7.593 ( 1.750 -3.047 -0.714) 3.585 7.656 ( -0.781 0.601 0.256) 1.018 7.656 ( 0.781 0.601 0.256) 1.018 7.698 ( -0.856 -3.028 0.581) 3.200 7.698 ( 0.856 -3.028 0.581) 3.200 7.834 ( -1.312 2.636 0.630) 3.011 7.834 ( 1.312 2.636 0.630) 3.011 7.852 ( -1.749 1.510 0.054) 2.311 7.852 ( 1.749 1.510 0.054) 2.311 7.880 ( -2.354 -0.378 0.840) 2.528 7.880 ( 2.354 -0.378 0.840) 2.528 7.904 ( -2.363 -1.854 0.588) 3.061 7.904 ( 2.363 -1.854 0.588) 3.061 8.780 ( -0.479 0.432 -0.186) 0.671 8.780 ( 0.479 0.432 -0.186) 0.671 8.795 ( -0.372 -0.910 -0.244) 1.013 8.795 ( 0.372 -0.910 -0.244) 1.013 8.929 ( -0.314 3.491 -0.145) 3.508 8.929 ( 0.314 3.491 -0.145) 3.508 8.944 ( -0.269 2.447 -0.060) 2.463 8.944 ( 0.269 2.447 -0.060) 2.463 9.246 ( -0.875 -1.465 0.735) 1.858 9.246 ( 0.875 -1.465 0.735) 1.858 9.292 ( -0.953 -5.211 -0.214) 5.302 9.292 ( 0.953 -5.211 -0.214) 5.302 9.610 ( -0.616 1.978 -0.215) 2.083 9.610 ( 0.616 1.978 -0.215) 2.083 9.666 ( -0.178 -3.279 -0.457) 3.315 9.666 ( 0.178 -3.279 -0.457) 3.315 10.585 ( -0.067 2.165 -0.009) 2.166 10.585 ( 0.067 2.165 -0.009) 2.166 10.595 ( -0.076 1.490 -0.101) 1.496 10.595 ( 0.076 1.490 -0.101) 1.496 10.731 ( -0.041 4.234 -0.803) 4.309 10.731 ( 0.041 4.234 -0.803) 4.309 10.826 ( -0.078 -4.686 -0.424) 4.706 10.826 ( 0.078 -4.686 -0.424) 4.706 11.015 ( -0.382 4.264 0.545) 4.315 11.015 ( 0.382 4.264 0.545) 4.315 11.103 ( -0.281 -3.953 0.288) 3.974 11.103 ( 0.281 -3.953 0.288) 3.974 11.455 ( -0.066 4.195 0.098) 4.196 11.455 ( 0.066 4.195 0.098) 4.196 11.487 ( -0.174 1.423 0.063) 1.435 11.487 ( 0.174 1.423 0.063) 1.435 11.677 ( -0.021 1.696 -0.040) 1.696 11.677 ( 0.021 1.696 -0.040) 1.696 11.685 ( -0.247 1.264 0.022) 1.288 11.685 ( 0.247 1.264 0.022) 1.288 11.840 ( -0.343 8.620 0.243) 8.631 11.840 ( 0.343 8.620 0.243) 8.631 11.887 ( -0.092 8.513 -0.654) 8.538 11.887 ( 0.092 8.513 -0.654) 8.538 11.999 ( -0.050 -5.435 -0.068) 5.436 11.999 ( 0.050 -5.435 -0.068) 5.436 12.060 ( -0.254 -6.711 -0.042) 6.716 12.060 ( 0.254 -6.711 -0.042) 6.716 12.181 ( -0.220 -1.483 -0.003) 1.500 12.181 ( 0.220 -1.483 -0.003) 1.500 12.191 ( -0.554 -2.481 0.345) 2.565 12.191 ( 0.554 -2.481 0.345) 2.565 12.216 ( -0.282 -1.216 -0.372) 1.303 12.216 ( 0.282 -1.216 -0.372) 1.303 12.232 ( -0.205 -1.900 -0.107) 1.914 12.232 ( 0.205 -1.900 -0.107) 1.914 12.387 ( -0.064 0.450 0.289) 0.539 12.387 ( 0.064 0.450 0.289) 0.539 12.414 ( -0.103 -2.058 0.446) 2.109 12.414 ( 0.103 -2.058 0.446) 2.109 12.561 ( -0.269 2.309 -0.287) 2.343 12.561 ( 0.269 2.309 -0.287) 2.343 12.595 ( -0.005 -0.296 0.057) 0.302 12.595 ( 0.005 -0.296 0.057) 0.302 12.707 ( -0.700 0.780 0.224) 1.071 12.707 ( 0.700 0.780 0.224) 1.071 12.738 ( -0.355 -1.355 0.256) 1.424 12.738 ( 0.355 -1.355 0.256) 1.424 12.825 ( -0.557 9.107 0.297) 9.129 12.825 ( 0.557 9.107 0.297) 9.129 12.881 ( -0.700 5.497 0.044) 5.542 12.881 ( 0.700 5.497 0.044) 5.542 12.896 ( -0.318 5.653 0.308) 5.671 12.896 ( 0.318 5.653 0.308) 5.671 12.910 ( -0.252 3.099 0.409) 3.136 12.910 ( 0.252 3.099 0.409) 3.136 12.968 ( -0.226 3.578 0.106) 3.587 12.968 ( 0.226 3.578 0.106) 3.587 13.035 ( -0.245 2.459 -0.030) 2.471 13.035 ( 0.245 2.459 -0.030) 2.471 13.046 ( -0.267 -3.380 -0.867) 3.500 13.046 ( 0.267 -3.380 -0.867) 3.500 13.087 ( -0.397 0.354 0.524) 0.747 13.087 ( 0.397 0.354 0.524) 0.747 13.164 ( -0.391 -2.070 0.721) 2.226 13.164 ( 0.391 -2.070 0.721) 2.226 13.226 ( -0.155 -6.377 -0.768) 6.425 13.226 ( 0.155 -6.377 -0.768) 6.425 13.247 ( -0.380 -5.988 0.067) 6.001 13.247 ( 0.380 -5.988 0.067) 6.001 13.283 ( -0.148 -14.652 -0.608) 14.665 13.283 ( 0.148 -14.652 -0.608) 14.665 13.403 ( -0.233 -13.434 0.125) 13.436 13.403 ( 0.233 -13.434 0.125) 13.436 13.481 ( -0.079 -15.731 -0.497) 15.739 13.481 ( 0.079 -15.731 -0.497) 15.739 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 0.000 0.000 11.401) 11.401 0.703 ( 0.000 0.000 -7.043) 7.043 0.750 ( 0.000 0.000 16.427) 16.427 0.972 ( 0.000 0.000 -1.711) 1.711 1.117 ( 0.000 0.000 -0.991) 0.991 1.119 ( 0.000 0.000 -1.842) 1.842 1.131 ( 0.000 0.000 1.880) 1.880 1.163 ( 0.000 0.000 5.836) 5.836 1.168 ( 0.000 0.000 -2.117) 2.117 1.281 ( 0.000 0.000 -1.132) 1.132 1.405 ( 0.000 0.000 -5.658) 5.658 1.418 ( 0.000 0.000 -3.470) 3.470 1.506 ( 0.000 0.000 0.947) 0.947 1.514 ( 0.000 0.000 -0.427) 0.427 1.564 ( 0.000 0.000 5.916) 5.916 1.624 ( 0.000 0.000 3.011) 3.011 1.635 ( 0.000 0.000 1.226) 1.226 1.649 ( 0.000 0.000 -0.135) 0.135 1.758 ( 0.000 0.000 -0.814) 0.814 1.842 ( 0.000 0.000 -8.810) 8.810 1.917 ( 0.000 0.000 3.430) 3.430 1.971 ( 0.000 0.000 -1.104) 1.104 2.086 ( 0.000 0.000 4.887) 4.887 2.127 ( 0.000 0.000 3.167) 3.167 2.174 ( 0.000 0.000 0.949) 0.949 2.175 ( 0.000 0.000 -2.722) 2.722 2.257 ( 0.000 0.000 5.827) 5.827 2.379 ( 0.000 0.000 -4.405) 4.405 2.444 ( 0.000 0.000 0.544) 0.544 2.502 ( 0.000 0.000 -4.483) 4.483 2.611 ( 0.000 0.000 -3.137) 3.137 2.622 ( 0.000 0.000 -3.747) 3.747 2.696 ( 0.000 0.000 1.588) 1.588 2.716 ( 0.000 0.000 -0.613) 0.613 2.806 ( 0.000 0.000 0.252) 0.252 2.820 ( 0.000 0.000 -1.151) 1.151 2.830 ( 0.000 0.000 -0.004) 0.004 2.849 ( 0.000 0.000 -1.742) 1.742 2.943 ( 0.000 0.000 -0.581) 0.581 2.946 ( 0.000 0.000 -0.969) 0.969 3.075 ( 0.000 0.000 3.496) 3.496 3.113 ( 0.000 0.000 -0.152) 0.152 3.298 ( 0.000 0.000 -1.071) 1.071 3.320 ( 0.000 0.000 -3.085) 3.085 3.512 ( 0.000 0.000 1.062) 1.062 3.523 ( 0.000 0.000 -0.162) 0.162 3.588 ( 0.000 0.000 0.831) 0.831 3.591 ( 0.000 0.000 0.584) 0.584 3.611 ( 0.000 0.000 0.227) 0.227 3.612 ( 0.000 0.000 0.080) 0.080 3.800 ( 0.000 0.000 0.347) 0.347 3.807 ( 0.000 0.000 -0.438) 0.438 3.936 ( 0.000 0.000 4.282) 4.282 3.992 ( 0.000 0.000 1.371) 1.371 4.044 ( 0.000 0.000 -2.956) 2.956 4.074 ( 0.000 0.000 -3.209) 3.209 4.305 ( 0.000 0.000 0.842) 0.842 4.315 ( 0.000 0.000 -0.153) 0.153 4.626 ( 0.000 0.000 0.773) 0.773 4.635 ( 0.000 0.000 -0.090) 0.090 4.857 ( 0.000 0.000 2.129) 2.129 4.901 ( 0.000 0.000 -2.294) 2.294 4.950 ( 0.000 0.000 3.281) 3.281 5.024 ( 0.000 0.000 -4.217) 4.217 5.366 ( 0.000 0.000 1.385) 1.385 5.394 ( 0.000 0.000 -1.433) 1.433 5.723 ( 0.000 0.000 1.983) 1.983 5.744 ( 0.000 0.000 -0.158) 0.158 6.023 ( 0.000 0.000 0.964) 0.964 6.044 ( 0.000 0.000 -1.215) 1.215 6.103 ( 0.000 0.000 0.836) 0.836 6.130 ( 0.000 0.000 -1.968) 1.968 6.318 ( 0.000 0.000 2.027) 2.027 6.339 ( 0.000 0.000 -0.041) 0.041 6.859 ( 0.000 0.000 2.392) 2.392 6.915 ( 0.000 0.000 -3.211) 3.211 7.070 ( 0.000 0.000 1.634) 1.634 7.099 ( 0.000 0.000 -1.184) 1.184 7.193 ( 0.000 0.000 0.748) 0.748 7.215 ( 0.000 0.000 -1.466) 1.466 7.483 ( 0.000 0.000 -1.222) 1.222 7.484 ( 0.000 0.000 -1.273) 1.273 7.503 ( 0.000 0.000 0.372) 0.372 7.504 ( 0.000 0.000 0.101) 0.101 7.614 ( 0.000 0.000 0.347) 0.347 7.624 ( 0.000 0.000 -0.806) 0.806 7.660 ( 0.000 0.000 2.795) 2.795 7.707 ( 0.000 0.000 0.840) 0.840 7.710 ( 0.000 0.000 -1.929) 1.929 7.723 ( 0.000 0.000 1.891) 1.891 7.730 ( 0.000 0.000 -1.559) 1.559 7.756 ( 0.000 0.000 -1.686) 1.686 7.761 ( 0.000 0.000 0.310) 0.310 7.768 ( 0.000 0.000 -0.474) 0.474 7.805 ( 0.000 0.000 1.537) 1.537 7.831 ( 0.000 0.000 -1.307) 1.307 7.919 ( 0.000 0.000 2.293) 2.293 7.939 ( 0.000 0.000 0.295) 0.295 7.981 ( 0.000 0.000 1.196) 1.196 7.996 ( 0.000 0.000 -0.213) 0.213 8.775 ( 0.000 0.000 0.644) 0.644 8.779 ( 0.000 0.000 0.247) 0.247 8.782 ( 0.000 0.000 0.314) 0.314 8.793 ( 0.000 0.000 -0.813) 0.813 8.838 ( 0.000 0.000 0.021) 0.021 8.842 ( 0.000 0.000 0.342) 0.342 8.846 ( 0.000 0.000 -0.788) 0.788 8.848 ( 0.000 0.000 -0.203) 0.203 9.375 ( 0.000 0.000 1.005) 1.005 9.377 ( 0.000 0.000 0.675) 0.675 9.400 ( 0.000 0.000 0.206) 0.206 9.410 ( 0.000 0.000 -0.858) 0.858 9.628 ( 0.000 0.000 0.349) 0.349 9.645 ( 0.000 0.000 -1.362) 1.362 9.705 ( 0.000 0.000 1.125) 1.125 9.729 ( 0.000 0.000 -1.275) 1.275 10.507 ( 0.000 0.000 0.166) 0.166 10.511 ( 0.000 0.000 -0.238) 0.238 10.542 ( 0.000 0.000 0.519) 0.519 10.552 ( 0.000 0.000 -0.505) 0.505 10.590 ( 0.000 0.000 -0.467) 0.467 10.595 ( 0.000 0.000 -1.014) 1.014 10.890 ( 0.000 0.000 0.962) 0.962 10.899 ( 0.000 0.000 0.060) 0.060 10.961 ( 0.000 0.000 0.005) 0.005 10.963 ( 0.000 0.000 -0.211) 0.211 11.185 ( 0.000 0.000 0.083) 0.083 11.186 ( 0.000 0.000 -0.001) 0.001 11.437 ( 0.000 0.000 -0.207) 0.207 11.437 ( 0.000 0.000 -0.216) 0.216 11.484 ( 0.000 0.000 0.144) 0.144 11.486 ( 0.000 0.000 0.371) 0.371 11.488 ( 0.000 0.000 0.169) 0.169 11.489 ( 0.000 0.000 -0.299) 0.299 11.512 ( 0.000 0.000 0.425) 0.425 11.518 ( 0.000 0.000 -0.202) 0.202 11.652 ( 0.000 0.000 0.559) 0.559 11.660 ( 0.000 0.000 -0.232) 0.232 11.691 ( 0.000 0.000 -0.077) 0.077 11.693 ( 0.000 0.000 -0.339) 0.339 12.072 ( 0.000 0.000 -0.359) 0.359 12.073 ( 0.000 0.000 -0.387) 0.387 12.178 ( 0.000 0.000 0.746) 0.746 12.179 ( 0.000 0.000 0.238) 0.238 12.185 ( 0.000 0.000 0.046) 0.046 12.187 ( 0.000 0.000 -0.655) 0.655 12.247 ( 0.000 0.000 0.185) 0.185 12.249 ( 0.000 0.000 0.051) 0.051 12.294 ( 0.000 0.000 0.238) 0.238 12.304 ( 0.000 0.000 -0.725) 0.725 12.387 ( 0.000 0.000 0.697) 0.697 12.396 ( 0.000 0.000 -0.177) 0.177 12.405 ( 0.000 0.000 0.687) 0.687 12.418 ( 0.000 0.000 -0.679) 0.679 12.468 ( 0.000 0.000 -0.200) 0.200 12.471 ( 0.000 0.000 -0.486) 0.486 12.492 ( 0.000 0.000 0.327) 0.327 12.497 ( 0.000 0.000 -0.165) 0.165 12.539 ( 0.000 0.000 0.504) 0.504 12.542 ( 0.000 0.000 0.167) 0.167 12.664 ( 0.000 0.000 1.332) 1.332 12.666 ( 0.000 0.000 0.779) 0.779 12.679 ( 0.000 0.000 -0.493) 0.493 12.693 ( 0.000 0.000 -1.594) 1.594 12.705 ( 0.000 0.000 1.177) 1.177 12.720 ( 0.000 0.000 -0.393) 0.393 12.783 ( 0.000 0.000 1.533) 1.533 12.816 ( 0.000 0.000 -1.713) 1.713 12.832 ( 0.000 0.000 1.226) 1.226 12.845 ( 0.000 0.000 0.876) 0.876 12.885 ( 0.000 0.000 1.869) 1.869 12.898 ( 0.000 0.000 -0.490) 0.490 12.918 ( 0.000 0.000 -1.369) 1.369 12.926 ( 0.000 0.000 -2.460) 2.460 13.025 ( 0.000 0.000 1.232) 1.232 13.039 ( 0.000 0.000 -0.276) 0.276 13.067 ( 0.000 0.000 0.925) 0.925 13.081 ( 0.000 0.000 -0.289) 0.289 13.111 ( 0.000 0.000 0.768) 0.768 13.130 ( 0.000 0.000 -1.110) 1.110 13.216 ( 0.000 0.000 0.715) 0.715 13.221 ( 0.000 0.000 0.123) 0.123 13.260 ( 0.000 0.000 -0.579) 0.579 13.269 ( 0.000 0.000 -1.440) 1.440 13.615 ( 0.000 0.000 0.238) 0.238 13.615 ( 0.000 0.000 0.257) 0.257 13.804 ( 0.000 0.000 -0.112) 0.112 13.805 ( 0.000 0.000 -0.289) 0.289 13.892 ( 0.000 0.000 0.798) 0.798 13.906 ( 0.000 0.000 -0.666) 0.666 13.949 ( 0.000 0.000 0.186) 0.186 13.956 ( 0.000 0.000 -0.484) 0.484 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 2.933 0.000 7.997) 8.518 0.682 ( -2.144 0.000 -4.733) 5.196 0.761 ( 3.460 0.000 14.331) 14.742 0.977 ( -0.103 0.000 -5.584) 5.585 1.078 ( -2.930 0.000 -1.106) 3.132 1.112 ( -2.139 0.000 -5.063) 5.497 1.135 ( 0.448 0.000 1.050) 1.142 1.162 ( -0.608 0.000 -1.719) 1.823 1.223 ( 2.900 0.000 5.307) 6.047 1.308 ( 3.795 0.000 0.656) 3.851 1.329 ( -3.886 0.000 1.057) 4.027 1.447 ( 0.442 0.000 -2.523) 2.562 1.512 ( 0.473 0.000 0.660) 0.812 1.517 ( 0.270 0.000 -0.358) 0.448 1.576 ( 0.721 0.000 -0.181) 0.744 1.628 ( -0.311 0.000 0.011) 0.311 1.633 ( -0.142 0.000 1.071) 1.080 1.644 ( -0.519 0.000 0.061) 0.522 1.770 ( 2.003 0.000 2.500) 3.203 1.866 ( 1.494 0.000 -4.823) 5.049 1.926 ( 0.875 0.000 3.025) 3.149 1.965 ( -0.633 0.000 -0.204) 0.665 1.998 ( -4.791 0.000 4.420) 6.518 2.055 ( -5.110 0.000 -1.075) 5.222 2.193 ( 2.269 0.000 2.907) 3.687 2.229 ( 0.243 0.000 -0.148) 0.284 2.297 ( 3.521 0.000 4.138) 5.433 2.378 ( -0.581 0.000 -1.625) 1.726 2.459 ( 2.023 0.000 -0.950) 2.235 2.512 ( 0.494 0.000 -4.411) 4.439 2.611 ( 0.030 0.000 -3.302) 3.302 2.619 ( -0.259 0.000 -3.733) 3.742 2.690 ( -0.365 0.000 1.603) 1.644 2.708 ( -0.783 0.000 -0.340) 0.854 2.805 ( 0.014 0.000 0.034) 0.037 2.816 ( -0.396 0.000 -0.952) 1.031 2.838 ( 0.701 0.000 -0.495) 0.858 2.849 ( 0.058 0.000 -1.395) 1.396 2.943 ( 0.037 0.000 -0.609) 0.610 2.946 ( -0.050 0.000 -0.893) 0.895 3.067 ( -0.524 0.000 2.904) 2.950 3.097 ( -1.448 0.000 0.022) 1.448 3.299 ( 0.133 0.000 -1.401) 1.407 3.313 ( -0.568 0.000 -2.709) 2.768 3.516 ( 0.385 0.000 1.112) 1.177 3.527 ( 0.204 0.000 -0.067) 0.215 3.582 ( -0.323 0.000 0.995) 1.046 3.590 ( -0.291 0.000 0.201) 0.353 3.615 ( 0.357 0.000 0.221) 0.420 3.618 ( 0.338 0.000 -0.026) 0.339 3.802 ( 0.185 0.000 0.248) 0.310 3.808 ( -0.016 0.000 -0.359) 0.360 3.945 ( 0.829 0.000 4.066) 4.150 3.985 ( -0.740 0.000 2.198) 2.319 4.048 ( 0.457 0.000 -3.372) 3.403 4.070 ( -0.367 0.000 -3.383) 3.402 4.309 ( 0.359 0.000 0.726) 0.810 4.316 ( 0.088 0.000 0.022) 0.091 4.625 ( -0.074 0.000 0.613) 0.618 4.631 ( -0.314 0.000 0.002) 0.314 4.858 ( 0.404 0.000 2.712) 2.742 4.899 ( -0.669 0.000 -0.522) 0.848 4.954 ( 0.771 0.000 0.696) 1.038 5.011 ( -1.275 0.000 -4.006) 4.204 5.370 ( 0.408 0.000 1.009) 1.088 5.390 ( -0.389 0.000 -0.982) 1.056 5.726 ( 0.241 0.000 1.636) 1.654 5.740 ( -0.337 0.000 0.122) 0.358 6.026 ( 0.291 0.000 0.764) 0.817 6.041 ( -0.324 0.000 -0.643) 0.720 6.107 ( 0.417 0.000 0.107) 0.430 6.126 ( -0.386 0.000 -1.698) 1.741 6.322 ( 0.426 0.000 1.994) 2.039 6.339 ( -0.070 0.000 0.154) 0.169 6.863 ( 0.500 0.000 1.562) 1.640 6.903 ( -1.088 0.000 -2.379) 2.616 7.074 ( 0.418 0.000 1.299) 1.365 7.095 ( -0.362 0.000 -0.720) 0.806 7.193 ( 0.082 0.000 0.352) 0.361 7.209 ( -0.541 0.000 -1.228) 1.342 7.485 ( 0.262 0.000 -0.955) 0.990 7.490 ( 0.238 0.000 -1.447) 1.467 7.515 ( 1.094 0.000 0.172) 1.107 7.518 ( 1.078 0.000 -0.177) 1.092 7.630 ( 1.556 0.000 0.616) 1.674 7.646 ( 1.974 0.000 -1.107) 2.264 7.675 ( 1.104 0.000 2.221) 2.480 7.708 ( 0.445 0.000 -0.193) 0.485 7.709 ( -1.267 0.000 1.808) 2.208 7.717 ( -1.074 0.000 -0.672) 1.267 7.723 ( 0.798 0.000 -0.910) 1.211 7.741 ( -1.490 0.000 -1.620) 2.201 7.760 ( -0.164 0.000 0.039) 0.168 7.762 ( -0.402 0.000 -0.105) 0.415 7.814 ( 0.959 0.000 1.161) 1.505 7.837 ( 0.451 0.000 -1.296) 1.372 7.919 ( 0.030 0.000 1.984) 1.984 7.933 ( -0.538 0.000 0.578) 0.789 7.965 ( -1.380 0.000 1.128) 1.782 7.977 ( -1.689 0.000 -0.008) 1.689 8.775 ( 0.033 0.000 0.617) 0.618 8.778 ( -0.063 0.000 0.334) 0.340 8.786 ( 0.352 0.000 0.429) 0.555 8.797 ( 0.222 0.000 -0.703) 0.737 8.834 ( -0.548 0.000 0.383) 0.669 8.838 ( 0.075 0.000 -0.124) 0.145 8.843 ( -0.517 0.000 -0.523) 0.736 8.844 ( -0.161 0.000 -0.696) 0.714 9.359 ( -0.433 0.000 1.315) 1.384 9.375 ( -1.068 0.000 -0.066) 1.070 9.408 ( 1.441 0.000 0.608) 1.564 9.428 ( 0.793 0.000 -1.116) 1.369 9.612 ( -1.062 0.000 0.610) 1.225 9.625 ( -1.443 0.000 -0.603) 1.564 9.725 ( 1.369 0.000 0.282) 1.398 9.739 ( 0.673 0.000 -0.999) 1.205 10.510 ( 0.217 0.000 0.150) 0.264 10.513 ( 0.142 0.000 -0.190) 0.237 10.541 ( -0.057 0.000 0.376) 0.381 10.549 ( -0.305 0.000 -0.405) 0.507 10.590 ( 0.041 0.000 -0.542) 0.544 10.594 ( -0.115 0.000 -0.928) 0.935 10.891 ( 0.130 0.000 0.823) 0.833 10.897 ( -0.118 0.000 0.186) 0.220 10.961 ( 0.005 0.000 -0.009) 0.010 10.963 ( -0.049 0.000 -0.191) 0.197 11.187 ( 0.137 0.000 0.058) 0.148 11.187 ( 0.113 0.000 -0.002) 0.113 11.437 ( -0.021 0.000 -0.224) 0.225 11.437 ( -0.016 0.000 -0.254) 0.254 11.485 ( 0.074 0.000 0.079) 0.108 11.486 ( -0.004 0.000 0.357) 0.357 11.487 ( -0.054 0.000 0.178) 0.186 11.488 ( -0.055 0.000 -0.230) 0.237 11.513 ( 0.087 0.000 0.334) 0.345 11.517 ( -0.087 0.000 -0.105) 0.137 11.653 ( 0.072 0.000 0.425) 0.432 11.658 ( -0.154 0.000 -0.130) 0.201 11.691 ( 0.059 0.000 -0.105) 0.120 11.693 ( -0.004 0.000 -0.293) 0.293 12.073 ( 0.060 0.000 -0.304) 0.310 12.074 ( 0.066 0.000 -0.383) 0.389 12.178 ( 0.041 0.000 0.627) 0.628 12.184 ( -0.093 0.000 0.110) 0.144 12.184 ( 0.412 0.000 0.145) 0.437 12.191 ( 0.275 0.000 -0.574) 0.636 12.242 ( -0.378 0.000 0.257) 0.458 12.245 ( -0.364 0.000 -0.005) 0.364 12.295 ( 0.080 0.000 0.058) 0.099 12.302 ( -0.198 0.000 -0.618) 0.649 12.388 ( 0.151 0.000 0.582) 0.601 12.395 ( -0.100 0.000 -0.033) 0.105 12.407 ( 0.230 0.000 0.492) 0.543 12.417 ( -0.155 0.000 -0.474) 0.499 12.469 ( 0.070 0.000 -0.240) 0.250 12.471 ( -0.006 0.000 -0.486) 0.486 12.493 ( 0.074 0.000 0.252) 0.262 12.496 ( -0.062 0.000 -0.098) 0.116 12.539 ( 0.045 0.000 0.461) 0.464 12.541 ( -0.049 0.000 0.227) 0.232 12.670 ( 0.553 0.000 1.026) 1.166 12.671 ( 0.421 0.000 0.700) 0.816 12.682 ( 0.169 0.000 -0.345) 0.384 12.691 ( -0.235 0.000 -1.049) 1.075 12.702 ( -0.226 0.000 0.983) 1.009 12.714 ( -0.519 0.000 -0.219) 0.563 12.789 ( 0.604 0.000 1.199) 1.343 12.814 ( -0.218 0.000 -1.166) 1.186 12.834 ( 0.243 0.000 1.416) 1.437 12.844 ( -0.070 0.000 1.215) 1.217 12.879 ( -0.294 0.000 1.206) 1.241 12.901 ( 0.336 0.000 -1.041) 1.094 12.905 ( -1.146 0.000 -1.132) 1.611 12.922 ( -0.437 0.000 -2.352) 2.392 13.035 ( 0.759 0.000 1.109) 1.344 13.044 ( 0.405 0.000 0.045) 0.407 13.067 ( 0.103 0.000 0.832) 0.839 13.081 ( -0.087 0.000 -0.292) 0.305 13.110 ( -0.010 0.000 0.540) 0.540 13.125 ( -0.423 0.000 -0.952) 1.042 13.217 ( 0.093 0.000 0.603) 0.610 13.221 ( -0.036 0.000 0.174) 0.178 13.261 ( 0.064 0.000 -0.701) 0.704 13.267 ( -0.181 0.000 -1.321) 1.333 13.615 ( 0.003 0.000 0.272) 0.272 13.615 ( 0.003 0.000 0.233) 0.233 13.804 ( 0.018 0.000 -0.100) 0.101 13.806 ( -0.013 0.000 -0.337) 0.337 13.894 ( 0.213 0.000 0.666) 0.699 13.904 ( -0.203 0.000 -0.332) 0.389 13.948 ( -0.026 0.000 0.054) 0.060 13.954 ( -0.209 0.000 -0.450) 0.496 ======================= Grid point 52 (21/27) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -3.491 0.000 1.127) 3.669 0.624 ( 3.491 0.000 1.127) 3.669 0.899 ( -8.406 0.000 5.100) 9.832 0.899 ( 8.406 0.000 5.100) 9.832 1.057 ( -2.325 0.000 -5.526) 5.995 1.057 ( 2.325 0.000 -5.526) 5.995 1.147 ( -0.741 0.000 -0.543) 0.919 1.147 ( 0.741 0.000 -0.543) 0.919 1.260 ( -2.179 0.000 -0.549) 2.247 1.260 ( 2.179 0.000 -0.549) 2.247 1.417 ( -4.098 0.000 4.326) 5.959 1.417 ( 4.098 0.000 4.326) 5.959 1.519 ( -0.176 0.000 0.039) 0.181 1.519 ( 0.176 0.000 0.039) 0.181 1.599 ( -1.926 0.000 -4.864) 5.232 1.599 ( 1.926 0.000 -4.864) 5.232 1.634 ( -0.301 0.000 0.590) 0.662 1.634 ( 0.301 0.000 0.590) 0.662 1.839 ( -4.058 0.000 4.868) 6.338 1.839 ( 4.058 0.000 4.868) 6.338 1.947 ( -1.100 0.000 1.661) 1.992 1.947 ( 1.100 0.000 1.661) 1.992 1.976 ( -2.620 0.000 -1.196) 2.880 1.976 ( 2.620 0.000 -1.196) 2.880 2.221 ( -0.816 0.000 1.870) 2.040 2.221 ( 0.816 0.000 1.870) 2.040 2.353 ( -1.985 0.000 1.346) 2.399 2.353 ( 1.985 0.000 1.346) 2.399 2.503 ( -1.617 0.000 -2.945) 3.360 2.503 ( 1.617 0.000 -2.945) 3.360 2.614 ( -0.215 0.000 -3.596) 3.602 2.614 ( 0.215 0.000 -3.596) 3.602 2.691 ( -0.623 0.000 0.709) 0.944 2.691 ( 0.623 0.000 0.709) 0.944 2.808 ( -0.282 0.000 -0.472) 0.550 2.808 ( 0.282 0.000 -0.472) 0.550 2.849 ( -0.228 0.000 -0.933) 0.961 2.849 ( 0.228 0.000 -0.933) 0.961 2.945 ( -0.083 0.000 -0.725) 0.729 2.945 ( 0.083 0.000 -0.725) 0.729 3.069 ( -0.928 0.000 1.097) 1.437 3.069 ( 0.928 0.000 1.097) 1.437 3.303 ( -0.343 0.000 -1.988) 2.017 3.303 ( 0.343 0.000 -1.988) 2.017 3.525 ( -0.403 0.000 0.721) 0.826 3.525 ( 0.403 0.000 0.721) 0.826 3.582 ( -0.328 0.000 0.362) 0.489 3.582 ( 0.328 0.000 0.362) 0.489 3.620 ( -0.080 0.000 0.052) 0.095 3.620 ( 0.080 0.000 0.052) 0.095 3.806 ( -0.181 0.000 -0.070) 0.194 3.806 ( 0.181 0.000 -0.070) 0.194 3.966 ( -1.132 0.000 3.368) 3.553 3.966 ( 1.132 0.000 3.368) 3.553 4.060 ( -0.622 0.000 -3.602) 3.655 4.060 ( 0.622 0.000 -3.602) 3.655 4.315 ( -0.192 0.000 0.404) 0.448 4.315 ( 0.192 0.000 0.404) 0.448 4.625 ( -0.172 0.000 0.272) 0.322 4.625 ( 0.172 0.000 0.272) 0.322 4.876 ( -1.296 0.000 2.222) 2.572 4.876 ( 1.296 0.000 2.222) 2.572 4.980 ( -1.656 0.000 -2.824) 3.273 4.980 ( 1.656 0.000 -2.824) 3.273 5.380 ( -0.564 0.000 0.051) 0.566 5.380 ( 0.564 0.000 0.051) 0.566 5.732 ( -0.412 0.000 0.845) 0.940 5.732 ( 0.412 0.000 0.845) 0.940 6.033 ( -0.395 0.000 0.194) 0.440 6.033 ( 0.395 0.000 0.194) 0.440 6.117 ( -0.481 0.000 -0.971) 1.084 6.117 ( 0.481 0.000 -0.971) 1.084 6.333 ( -0.555 0.000 1.157) 1.283 6.333 ( 0.555 0.000 1.157) 1.283 6.879 ( -1.115 0.000 -0.414) 1.189 6.879 ( 1.115 0.000 -0.414) 1.189 7.085 ( -0.597 0.000 0.370) 0.702 7.085 ( 0.597 0.000 0.370) 0.702 7.198 ( -0.475 0.000 -0.532) 0.714 7.198 ( 0.475 0.000 -0.532) 0.714 7.490 ( -0.177 0.000 -1.155) 1.169 7.490 ( 0.177 0.000 -1.155) 1.169 7.531 ( -0.122 0.000 -0.215) 0.247 7.531 ( 0.122 0.000 -0.215) 0.247 7.667 ( -1.602 0.000 0.672) 1.737 7.667 ( 1.602 0.000 0.672) 1.737 7.693 ( -0.999 0.000 0.307) 1.045 7.693 ( 0.999 0.000 0.307) 1.045 7.702 ( -2.059 0.000 -0.848) 2.227 7.702 ( 2.059 0.000 -0.848) 2.227 7.726 ( -0.713 0.000 0.031) 0.714 7.726 ( 0.713 0.000 0.031) 0.714 7.757 ( -0.182 0.000 0.029) 0.184 7.757 ( 0.182 0.000 0.029) 0.184 7.836 ( -0.829 0.000 -0.180) 0.849 7.836 ( 0.829 0.000 -0.180) 0.849 7.923 ( -0.401 0.000 1.268) 1.330 7.923 ( 0.401 0.000 1.268) 1.330 7.949 ( -0.431 0.000 0.594) 0.733 7.949 ( 0.431 0.000 0.594) 0.733 8.777 ( -0.074 0.000 0.506) 0.512 8.777 ( 0.074 0.000 0.506) 0.512 8.795 ( -0.452 0.000 0.202) 0.496 8.795 ( 0.452 0.000 0.202) 0.496 8.832 ( -0.414 0.000 -0.424) 0.593 8.832 ( 0.414 0.000 -0.424) 0.593 8.841 ( -0.171 0.000 -0.437) 0.469 8.841 ( 0.171 0.000 -0.437) 0.469 9.360 ( -0.443 0.000 0.865) 0.972 9.360 ( 0.443 0.000 0.865) 0.972 9.431 ( -0.611 0.000 -0.665) 0.903 9.431 ( 0.611 0.000 -0.665) 0.903 9.604 ( -0.439 0.000 0.319) 0.543 9.604 ( 0.439 0.000 0.319) 0.543 9.743 ( -0.352 0.000 -0.447) 0.569 9.743 ( 0.352 0.000 -0.447) 0.569 10.514 ( -0.119 0.000 0.027) 0.122 10.514 ( 0.119 0.000 0.027) 0.122 10.543 ( -0.241 0.000 -0.065) 0.250 10.543 ( 0.241 0.000 -0.065) 0.250 10.591 ( -0.109 0.000 -0.730) 0.738 10.591 ( 0.109 0.000 -0.730) 0.738 10.894 ( -0.174 0.000 0.498) 0.527 10.894 ( 0.174 0.000 0.498) 0.527 10.962 ( -0.051 0.000 -0.098) 0.111 10.962 ( 0.051 0.000 -0.098) 0.111 11.188 ( -0.016 0.000 0.016) 0.023 11.188 ( 0.016 0.000 0.016) 0.023 11.436 ( -0.011 0.000 -0.259) 0.259 11.436 ( 0.011 0.000 -0.259) 0.259 11.486 ( -0.058 0.000 0.264) 0.271 11.486 ( 0.058 0.000 0.264) 0.271 11.487 ( -0.089 0.000 -0.074) 0.116 11.487 ( 0.089 0.000 -0.074) 0.116 11.515 ( -0.120 0.000 0.118) 0.168 11.515 ( 0.120 0.000 0.118) 0.168 11.655 ( -0.156 0.000 0.132) 0.204 11.655 ( 0.156 0.000 0.132) 0.204 11.693 ( -0.049 0.000 -0.190) 0.197 11.693 ( 0.049 0.000 -0.190) 0.197 12.074 ( -0.035 0.000 -0.302) 0.304 12.074 ( 0.035 0.000 -0.302) 0.304 12.180 ( -0.158 0.000 0.332) 0.368 12.180 ( 0.158 0.000 0.332) 0.368 12.192 ( -0.231 0.000 -0.205) 0.309 12.192 ( 0.231 0.000 -0.205) 0.309 12.239 ( -0.116 0.000 0.124) 0.170 12.239 ( 0.116 0.000 0.124) 0.170 12.297 ( -0.194 0.000 -0.316) 0.371 12.297 ( 0.194 0.000 -0.316) 0.371 12.392 ( -0.177 0.000 0.290) 0.339 12.392 ( 0.177 0.000 0.290) 0.339 12.412 ( -0.272 0.000 0.015) 0.272 12.412 ( 0.272 0.000 0.015) 0.272 12.471 ( -0.086 0.000 -0.378) 0.388 12.471 ( 0.086 0.000 -0.378) 0.388 12.494 ( -0.097 0.000 0.073) 0.122 12.494 ( 0.097 0.000 0.073) 0.122 12.540 ( -0.063 0.000 0.352) 0.358 12.540 ( 0.063 0.000 0.352) 0.358 12.680 ( -0.406 0.000 0.412) 0.579 12.680 ( 0.406 0.000 0.412) 0.579 12.682 ( -0.588 0.000 0.115) 0.600 12.682 ( 0.588 0.000 0.115) 0.600 12.703 ( -0.420 0.000 0.155) 0.448 12.703 ( 0.420 0.000 0.155) 0.448 12.804 ( -0.780 0.000 0.252) 0.819 12.804 ( 0.780 0.000 0.252) 0.819 12.840 ( -0.312 0.000 1.572) 1.603 12.840 ( 0.312 0.000 1.572) 1.603 12.883 ( -0.769 0.000 -0.315) 0.831 12.883 ( 0.769 0.000 -0.315) 0.831 12.911 ( -0.602 0.000 -1.913) 2.006 12.911 ( 0.602 0.000 -1.913) 2.006 13.047 ( -0.286 0.000 0.741) 0.794 13.047 ( 0.286 0.000 0.741) 0.794 13.074 ( -0.521 0.000 0.303) 0.602 13.074 ( 0.521 0.000 0.303) 0.602 13.115 ( -0.497 0.000 -0.382) 0.627 13.115 ( 0.497 0.000 -0.382) 0.627 13.220 ( -0.097 0.000 0.359) 0.372 13.220 ( 0.097 0.000 0.359) 0.372 13.263 ( -0.182 0.000 -1.014) 1.030 13.263 ( 0.182 0.000 -1.014) 1.030 13.615 ( -0.014 0.000 0.260) 0.260 13.615 ( 0.014 0.000 0.260) 0.260 13.805 ( -0.078 0.000 -0.235) 0.248 13.805 ( 0.078 0.000 -0.235) 0.248 13.899 ( -0.299 0.000 0.267) 0.401 13.899 ( 0.299 0.000 0.267) 0.401 13.950 ( -0.169 0.000 -0.265) 0.314 13.950 ( 0.169 0.000 -0.265) 0.314 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 0.000 7.643 13.230) 15.278 0.900 ( 0.000 10.316 6.939) 12.433 1.046 ( 0.000 5.444 -4.163) 6.853 1.062 ( 0.000 12.354 -5.231) 13.416 1.108 ( 0.000 5.805 -0.361) 5.816 1.111 ( 0.000 2.144 -0.927) 2.336 1.198 ( 0.000 2.096 2.190) 3.031 1.200 ( 0.000 7.300 0.133) 7.301 1.266 ( 0.000 3.495 -1.040) 3.647 1.292 ( 0.000 2.354 -3.815) 4.483 1.402 ( 0.000 -0.171 0.940) 0.955 1.458 ( 0.000 1.112 -3.779) 3.939 1.483 ( 0.000 -1.728 -0.719) 1.872 1.492 ( 0.000 0.282 -1.808) 1.830 1.593 ( 0.000 -0.613 2.316) 2.396 1.594 ( 0.000 -0.571 1.527) 1.630 1.623 ( 0.000 0.247 -1.400) 1.422 1.627 ( 0.000 -1.908 -0.615) 2.004 1.783 ( 0.000 3.963 2.104) 4.487 1.852 ( 0.000 2.353 -4.321) 4.920 2.043 ( 0.000 4.452 2.994) 5.365 2.063 ( 0.000 7.455 1.178) 7.548 2.119 ( 0.000 -0.303 2.167) 2.188 2.162 ( 0.000 -1.494 -2.319) 2.758 2.232 ( 0.000 -1.937 3.883) 4.339 2.308 ( 0.000 -1.133 -3.312) 3.500 2.361 ( 0.000 -0.482 1.976) 2.034 2.419 ( 0.000 0.932 -4.051) 4.157 2.554 ( 0.000 27.527 3.591) 27.760 2.579 ( 0.000 1.443 0.707) 1.607 2.582 ( 0.000 -4.336 0.529) 4.369 2.639 ( 0.000 21.706 -4.386) 22.144 2.689 ( 0.000 -5.568 0.676) 5.609 2.703 ( 0.000 -5.566 -0.836) 5.629 2.797 ( 0.000 5.826 -1.054) 5.920 2.808 ( 0.000 7.749 -2.311) 8.086 2.934 ( 0.000 -2.355 1.279) 2.680 2.951 ( 0.000 -2.197 0.042) 2.197 2.967 ( 0.000 6.147 0.340) 6.156 2.976 ( 0.000 4.980 0.589) 5.015 3.158 ( 0.000 -2.215 -1.141) 2.492 3.163 ( 0.000 -11.648 -1.063) 11.696 3.253 ( 0.000 28.644 -0.899) 28.659 3.259 ( 0.000 22.101 -1.422) 22.146 3.394 ( 0.000 -6.247 0.304) 6.254 3.399 ( 0.000 -6.540 -0.207) 6.544 3.443 ( 0.000 -5.059 0.267) 5.066 3.448 ( 0.000 -5.475 -0.275) 5.482 3.835 ( 0.000 11.772 1.446) 11.861 3.840 ( 0.000 11.618 1.125) 11.672 3.939 ( 0.000 9.322 -0.255) 9.325 3.941 ( 0.000 8.757 -0.328) 8.763 4.008 ( 0.000 5.286 3.616) 6.405 4.078 ( 0.000 4.740 2.183) 5.218 4.081 ( 0.000 3.583 -3.562) 5.052 4.128 ( 0.000 3.879 -2.794) 4.780 4.629 ( 0.000 29.066 0.615) 29.072 4.639 ( 0.000 29.272 -0.488) 29.277 4.879 ( 0.000 21.039 0.507) 21.045 4.883 ( 0.000 18.839 0.881) 18.860 4.919 ( 0.000 8.331 2.173) 8.610 4.970 ( 0.000 8.051 -2.117) 8.325 5.029 ( 0.000 9.882 1.934) 10.070 5.081 ( 0.000 6.371 -3.315) 7.182 5.282 ( 0.000 -9.039 1.501) 9.163 5.311 ( 0.000 -9.272 -1.392) 9.376 5.582 ( 0.000 -15.804 2.485) 15.998 5.612 ( 0.000 -14.779 -0.606) 14.792 5.922 ( 0.000 -10.299 1.570) 10.418 5.951 ( 0.000 -9.340 -0.910) 9.384 5.961 ( 0.000 -11.354 -0.074) 11.355 5.982 ( 0.000 -12.572 -2.581) 12.834 6.331 ( 0.000 0.809 2.169) 2.315 6.357 ( 0.000 0.987 -0.547) 1.128 6.759 ( 0.000 -9.183 1.583) 9.318 6.796 ( 0.000 -11.137 -1.980) 11.311 6.956 ( 0.000 -13.109 0.179) 13.110 6.970 ( 0.000 -14.504 -1.001) 14.538 7.032 ( 0.000 -14.507 1.102) 14.549 7.053 ( 0.000 -14.779 -0.938) 14.808 7.431 ( 0.000 -3.948 0.061) 3.949 7.438 ( 0.000 -3.680 -0.520) 3.716 7.475 ( 0.000 -1.857 0.254) 1.874 7.488 ( 0.000 -0.977 -1.088) 1.462 7.547 ( 0.000 -4.320 1.677) 4.634 7.582 ( 0.000 -4.006 -1.763) 4.377 7.653 ( 0.000 -3.272 0.805) 3.370 7.657 ( 0.000 -1.703 0.711) 1.846 7.703 ( 0.000 -3.525 -0.337) 3.541 7.703 ( 0.000 -2.808 -0.519) 2.855 7.731 ( 0.000 0.073 -0.007) 0.074 7.737 ( 0.000 -0.607 -0.387) 0.720 7.769 ( 0.000 0.413 0.668) 0.786 7.784 ( 0.000 2.049 -0.665) 2.154 7.809 ( 0.000 -0.710 0.329) 0.783 7.811 ( 0.000 1.224 0.225) 1.245 7.917 ( 0.000 -0.107 0.832) 0.839 7.918 ( 0.000 -1.364 0.927) 1.649 7.982 ( 0.000 -0.098 0.408) 0.419 7.989 ( 0.000 -0.521 -0.155) 0.544 8.773 ( 0.000 -0.264 0.204) 0.333 8.781 ( 0.000 -0.255 -0.592) 0.644 8.828 ( 0.000 3.945 0.053) 3.945 8.828 ( 0.000 0.373 0.258) 0.454 8.834 ( 0.000 -1.238 -0.090) 1.242 8.836 ( 0.000 3.339 -0.706) 3.413 8.874 ( 0.000 2.976 0.066) 2.977 8.876 ( 0.000 2.696 -0.201) 2.704 9.333 ( 0.000 -3.852 1.216) 4.039 9.346 ( 0.000 -3.217 0.162) 3.221 9.360 ( 0.000 -3.510 0.628) 3.565 9.378 ( 0.000 -2.992 -1.026) 3.163 9.611 ( 0.000 -1.152 0.509) 1.259 9.628 ( 0.000 -1.223 -1.242) 1.743 9.685 ( 0.000 -1.690 0.846) 1.890 9.704 ( 0.000 -2.233 -1.031) 2.459 10.534 ( 0.000 1.971 0.070) 1.972 10.536 ( 0.000 2.572 -0.162) 2.577 10.547 ( 0.000 1.717 0.013) 1.717 10.549 ( 0.000 1.152 -0.228) 1.174 10.638 ( 0.000 3.360 -0.446) 3.389 10.641 ( 0.000 3.301 -0.727) 3.380 10.893 ( 0.000 -1.317 0.423) 1.384 10.898 ( 0.000 -1.777 -0.115) 1.781 10.958 ( 0.000 1.091 0.281) 1.127 10.961 ( 0.000 1.623 0.068) 1.624 11.164 ( 0.000 -2.023 0.211) 2.034 11.166 ( 0.000 -1.892 -0.029) 1.893 11.392 ( 0.000 0.322 -0.063) 0.328 11.392 ( 0.000 0.320 -0.105) 0.336 11.454 ( 0.000 0.322 0.214) 0.387 11.455 ( 0.000 0.553 0.061) 0.557 11.598 ( 0.000 5.984 0.328) 5.993 11.605 ( 0.000 5.886 -0.378) 5.898 11.614 ( 0.000 5.461 0.308) 5.469 11.619 ( 0.000 5.515 -0.135) 5.516 11.698 ( 0.000 4.469 0.585) 4.507 11.708 ( 0.000 4.683 -0.311) 4.694 11.735 ( 0.000 4.436 -0.198) 4.441 11.737 ( 0.000 4.824 -0.343) 4.836 12.055 ( 0.000 -1.630 -0.252) 1.649 12.057 ( 0.000 -1.579 -0.393) 1.627 12.152 ( 0.000 -2.548 0.779) 2.664 12.160 ( 0.000 -2.499 0.009) 2.499 12.177 ( 0.000 -0.183 0.224) 0.290 12.185 ( 0.000 -0.252 -0.600) 0.651 12.243 ( 0.000 -0.895 0.046) 0.896 12.243 ( 0.000 -0.642 0.064) 0.645 12.263 ( 0.000 -2.969 0.202) 2.976 12.273 ( 0.000 -2.795 -0.713) 2.885 12.326 ( 0.000 -5.494 0.415) 5.510 12.329 ( 0.000 -5.833 0.020) 5.833 12.393 ( 0.000 -0.472 0.399) 0.618 12.398 ( 0.000 -0.992 -0.126) 1.000 12.464 ( 0.000 -1.712 0.399) 1.758 12.467 ( 0.000 -1.672 0.262) 1.692 12.505 ( 0.000 2.434 -0.562) 2.498 12.507 ( 0.000 1.964 -0.582) 2.049 12.576 ( 0.000 2.089 0.234) 2.102 12.577 ( 0.000 1.914 0.075) 1.916 12.665 ( 0.000 1.475 0.662) 1.617 12.667 ( 0.000 2.422 0.467) 2.466 12.701 ( 0.000 2.137 -0.055) 2.137 12.706 ( 0.000 1.095 -0.676) 1.287 12.722 ( 0.000 1.851 0.566) 1.935 12.729 ( 0.000 1.834 -0.184) 1.843 12.795 ( 0.000 1.017 1.172) 1.552 12.816 ( 0.000 0.235 -0.536) 0.585 12.849 ( 0.000 2.197 0.634) 2.287 12.859 ( 0.000 1.892 1.006) 2.143 12.888 ( 0.000 0.278 1.736) 1.758 12.910 ( 0.000 1.010 -0.333) 1.063 12.920 ( 0.000 0.698 -1.249) 1.431 12.941 ( 0.000 1.486 -2.421) 2.840 12.999 ( 0.000 -2.218 1.199) 2.522 13.018 ( 0.000 -2.312 -0.735) 2.426 13.067 ( 0.000 -0.024 0.830) 0.830 13.079 ( 0.000 -0.090 -0.321) 0.333 13.089 ( 0.000 -1.550 0.979) 1.834 13.111 ( 0.000 -1.442 -1.199) 1.875 13.201 ( 0.000 -1.373 1.045) 1.726 13.213 ( 0.000 -0.667 0.199) 0.696 13.238 ( 0.000 -1.949 -0.659) 2.057 13.252 ( 0.000 -1.446 -1.600) 2.157 13.486 ( 0.000 -11.429 0.368) 11.434 13.488 ( 0.000 -11.265 0.201) 11.267 13.637 ( 0.000 -15.360 -0.062) 15.360 13.640 ( 0.000 -15.301 -0.344) 15.305 13.737 ( 0.000 -14.224 0.716) 14.242 13.749 ( 0.000 -14.468 -0.379) 14.473 13.800 ( 0.000 -13.663 0.098) 13.664 13.807 ( 0.000 -13.747 -0.516) 13.756 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.25 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 4.126 7.908 11.024) 14.180 0.944 ( 2.934 9.714 4.656) 11.165 1.036 ( -0.481 5.179 -6.034) 7.967 1.055 ( -0.419 9.263 -2.166) 9.522 1.099 ( -0.253 8.858 0.831) 8.900 1.141 ( -0.220 3.871 -3.118) 4.976 1.173 ( -2.156 4.949 1.774) 5.683 1.196 ( -0.611 5.493 -0.952) 5.608 1.282 ( 0.931 2.297 0.060) 2.480 1.293 ( 1.883 0.531 -1.486) 2.457 1.377 ( -2.193 2.182 0.559) 3.144 1.436 ( -2.522 3.456 -3.659) 5.630 1.479 ( 0.621 -3.167 -0.148) 3.230 1.498 ( 0.265 -2.393 -1.198) 2.689 1.593 ( 0.029 -2.545 1.683) 3.051 1.613 ( 0.081 -1.646 -0.614) 1.759 1.615 ( 0.707 1.536 -0.382) 1.734 1.634 ( 0.284 1.640 -1.976) 2.584 1.792 ( 0.675 2.827 2.182) 3.634 1.835 ( -1.640 1.559 -1.768) 2.871 2.012 ( -2.308 5.139 2.400) 6.123 2.019 ( -1.443 3.803 0.982) 4.185 2.153 ( 1.798 -0.639 2.111) 2.845 2.189 ( 0.782 0.921 -0.531) 1.320 2.250 ( 1.972 -1.331 3.452) 4.192 2.322 ( 0.070 -3.621 -2.636) 4.479 2.347 ( 0.239 4.307 1.374) 4.527 2.411 ( -1.040 3.623 -3.875) 5.406 2.560 ( 0.277 9.212 1.923) 9.415 2.573 ( -0.603 -5.603 0.687) 5.677 2.592 ( 1.228 16.418 0.968) 16.492 2.636 ( -0.432 22.960 -3.003) 23.160 2.695 ( 0.492 -7.760 0.283) 7.781 2.703 ( 0.034 -6.420 -0.581) 6.446 2.797 ( -0.019 5.960 -1.281) 6.096 2.805 ( -0.322 7.267 -2.175) 7.593 2.926 ( -0.472 -1.715 0.956) 2.019 2.944 ( -0.773 -2.119 -0.614) 2.337 2.967 ( 0.131 6.664 1.082) 6.753 2.976 ( -0.039 5.574 0.802) 5.632 3.160 ( 0.220 -4.078 -0.911) 4.185 3.165 ( 0.109 -11.123 -0.903) 11.160 3.249 ( -0.315 28.802 -1.099) 28.825 3.254 ( -0.424 24.062 -1.487) 24.112 3.400 ( 0.521 -6.290 0.429) 6.326 3.408 ( 0.683 -6.967 -0.354) 7.009 3.436 ( -0.482 -4.900 0.366) 4.938 3.447 ( -0.309 -5.536 -0.687) 5.587 3.834 ( -0.078 11.622 1.342) 11.699 3.837 ( -0.234 11.482 1.146) 11.541 3.938 ( -0.104 9.109 -0.189) 9.112 3.939 ( -0.143 8.727 -0.298) 8.733 4.020 ( 1.083 5.375 3.384) 6.443 4.068 ( -0.894 5.295 2.578) 5.956 4.089 ( 0.778 3.202 -3.603) 4.882 4.123 ( -0.535 3.749 -2.988) 4.824 4.633 ( 0.351 29.085 0.498) 29.091 4.641 ( 0.057 29.241 -0.297) 29.243 4.877 ( -0.148 20.327 0.624) 20.337 4.880 ( -0.265 19.135 0.826) 19.155 4.927 ( 0.718 9.099 1.978) 9.339 4.964 ( -0.653 8.200 -0.859) 8.271 5.034 ( 0.578 9.388 0.305) 9.411 5.072 ( -0.850 6.861 -3.115) 7.583 5.285 ( 0.321 -9.175 1.143) 9.251 5.305 ( -0.483 -9.341 -0.870) 9.394 5.586 ( 0.383 -15.605 2.011) 15.738 5.607 ( -0.466 -14.876 -0.163) 14.884 5.925 ( 0.303 -10.266 1.354) 10.359 5.944 ( -0.484 -9.632 -0.039) 9.644 5.966 ( 0.329 -11.420 -0.997) 11.468 5.978 ( -0.306 -12.452 -2.390) 12.683 6.338 ( 0.659 0.984 1.888) 2.229 6.358 ( -0.059 1.030 -0.145) 1.042 6.762 ( 0.276 -9.434 0.924) 9.483 6.788 ( -0.756 -10.806 -1.638) 10.955 6.964 ( 0.686 -12.592 0.397) 12.616 6.976 ( 0.505 -13.282 -0.733) 13.312 7.025 ( -0.554 -15.524 0.778) 15.553 7.042 ( -0.967 -15.486 -0.861) 15.540 7.442 ( 0.924 -3.799 -0.004) 3.910 7.449 ( 1.056 -3.562 -0.700) 3.781 7.473 ( -0.323 -2.482 0.219) 2.513 7.484 ( -0.342 -1.765 -0.963) 2.040 7.569 ( 1.913 -4.043 1.413) 4.690 7.601 ( 1.757 -4.112 -1.764) 4.807 7.647 ( -0.831 -3.510 1.228) 3.810 7.667 ( 0.697 -2.363 -0.021) 2.464 7.685 ( -1.347 -3.002 -0.374) 3.312 7.692 ( -0.646 -2.908 -0.380) 3.003 7.739 ( 0.589 0.582 0.191) 0.850 7.746 ( 0.440 -0.332 -0.250) 0.605 7.784 ( 1.161 1.712 0.458) 2.118 7.788 ( -0.003 3.242 0.210) 3.249 7.802 ( -0.366 0.028 0.588) 0.693 7.814 ( 0.745 -1.171 -0.707) 1.557 7.914 ( -0.290 -1.192 1.170) 1.695 7.916 ( -0.012 -0.257 0.740) 0.784 7.962 ( -1.769 -0.487 0.546) 1.914 7.969 ( -1.766 -0.585 -0.172) 1.869 8.775 ( 0.170 -0.385 0.291) 0.512 8.782 ( 0.068 -0.384 -0.440) 0.588 8.813 ( -0.920 0.754 0.158) 1.200 8.816 ( -0.806 0.938 -0.190) 1.251 8.834 ( 0.178 2.351 0.139) 2.362 8.842 ( -0.006 2.179 -0.617) 2.265 8.877 ( 0.230 3.042 0.014) 3.050 8.879 ( 0.158 2.887 -0.190) 2.898 9.326 ( -0.223 -3.197 1.350) 3.478 9.342 ( -0.811 -3.178 0.001) 3.280 9.367 ( 1.106 -3.747 0.568) 3.948 9.388 ( 0.403 -3.760 -1.143) 3.950 9.600 ( -0.716 -0.693 0.550) 1.138 9.612 ( -1.155 -0.813 -0.625) 1.545 9.702 ( 1.158 -2.080 0.219) 2.391 9.713 ( 0.603 -2.360 -0.833) 2.575 10.536 ( 0.200 1.787 0.016) 1.799 10.537 ( 0.129 2.378 -0.139) 2.385 10.545 ( -0.164 1.864 -0.005) 1.872 10.546 ( -0.215 1.335 -0.193) 1.366 10.639 ( 0.027 3.381 -0.470) 3.413 10.640 ( -0.050 3.338 -0.662) 3.403 10.893 ( 0.013 -1.425 0.312) 1.459 10.897 ( -0.124 -1.737 -0.058) 1.743 10.959 ( 0.079 1.216 0.276) 1.250 10.961 ( 0.012 1.577 0.116) 1.581 11.166 ( 0.131 -2.034 0.163) 2.045 11.167 ( 0.064 -1.943 -0.006) 1.944 11.391 ( -0.030 0.337 -0.085) 0.349 11.392 ( -0.033 0.328 -0.126) 0.353 11.454 ( -0.001 0.351 0.193) 0.401 11.455 ( -0.043 0.516 0.096) 0.526 11.599 ( 0.137 5.963 0.234) 5.970 11.604 ( -0.056 5.884 -0.274) 5.890 11.615 ( 0.048 5.471 0.241) 5.476 11.618 ( -0.079 5.510 -0.070) 5.511 11.700 ( 0.172 4.600 0.484) 4.629 11.707 ( -0.090 4.791 -0.155) 4.794 11.734 ( -0.026 4.365 -0.264) 4.373 11.736 ( -0.086 4.677 -0.364) 4.692 12.056 ( 0.079 -1.622 -0.220) 1.639 12.057 ( 0.051 -1.598 -0.359) 1.638 12.152 ( 0.040 -2.544 0.658) 2.628 12.158 ( -0.175 -2.515 0.092) 2.523 12.182 ( 0.441 -0.193 0.141) 0.502 12.189 ( 0.260 -0.247 -0.527) 0.637 12.237 ( -0.407 -0.854 0.163) 0.960 12.239 ( -0.377 -0.865 -0.080) 0.947 12.264 ( 0.156 -2.765 0.064) 2.770 12.271 ( -0.130 -2.686 -0.569) 2.749 12.326 ( 0.041 -5.611 0.346) 5.622 12.329 ( -0.065 -5.839 0.068) 5.839 12.394 ( 0.103 -0.553 0.310) 0.642 12.397 ( -0.035 -0.920 -0.060) 0.923 12.465 ( 0.042 -1.730 0.401) 1.776 12.467 ( -0.029 -1.707 0.306) 1.735 12.505 ( 0.017 2.381 -0.559) 2.446 12.507 ( -0.013 2.063 -0.589) 2.146 12.576 ( 0.040 2.090 0.225) 2.103 12.577 ( -0.000 1.962 0.119) 1.966 12.670 ( 0.478 1.910 0.549) 2.044 12.674 ( 0.523 2.217 0.257) 2.292 12.702 ( 0.073 1.850 0.095) 1.854 12.708 ( 0.079 1.531 -0.162) 1.541 12.717 ( -0.349 1.671 0.373) 1.747 12.725 ( -0.381 1.791 -0.236) 1.846 12.798 ( 0.312 0.749 0.962) 1.258 12.815 ( -0.212 0.137 -0.355) 0.436 12.851 ( 0.216 2.139 0.944) 2.348 12.859 ( -0.068 1.827 1.206) 2.190 12.883 ( -0.361 0.389 1.308) 1.412 12.900 ( -0.978 0.014 -0.457) 1.079 12.919 ( 0.238 1.759 -1.390) 2.254 12.938 ( -0.359 1.705 -2.388) 2.956 13.008 ( 0.741 -2.398 1.104) 2.742 13.022 ( 0.258 -2.390 -0.321) 2.425 13.068 ( 0.156 0.003 0.816) 0.831 13.080 ( -0.071 0.108 -0.005) 0.129 13.088 ( 0.089 -1.657 0.425) 1.713 13.107 ( -0.416 -1.390 -1.103) 1.823 13.203 ( 0.217 -1.264 0.950) 1.596 13.212 ( -0.112 -0.735 0.382) 0.836 13.239 ( 0.117 -1.898 -0.880) 2.096 13.249 ( -0.261 -1.512 -1.521) 2.160 13.486 ( 0.010 -11.410 0.360) 11.415 13.488 ( -0.027 -11.302 0.229) 11.304 13.637 ( 0.041 -15.333 -0.104) 15.333 13.640 ( -0.026 -15.322 -0.344) 15.326 13.739 ( 0.181 -14.251 0.603) 14.265 13.747 ( -0.148 -14.424 -0.157) 14.426 13.800 ( 0.011 -13.638 -0.030) 13.638 13.805 ( -0.171 -13.713 -0.471) 13.722 ======================= Grid point 57 (24/27) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -4.509 5.859 5.229) 9.056 0.947 ( 4.509 5.859 5.229) 9.056 1.044 ( -0.991 7.025 -4.201) 8.245 1.044 ( 0.991 7.025 -4.201) 8.245 1.091 ( -1.541 11.132 1.442) 11.330 1.091 ( 1.541 11.132 1.442) 11.330 1.171 ( -1.229 3.686 -0.081) 3.887 1.171 ( 1.229 3.686 -0.081) 3.887 1.311 ( -1.852 3.264 -2.710) 4.629 1.311 ( 1.852 3.264 -2.710) 4.629 1.378 ( -3.065 0.087 0.411) 3.094 1.378 ( 3.065 0.087 0.411) 3.094 1.495 ( -0.639 -2.035 -1.161) 2.428 1.495 ( 0.639 -2.035 -1.161) 2.428 1.599 ( -0.637 -3.019 0.536) 3.132 1.599 ( 0.637 -3.019 0.536) 3.132 1.633 ( -0.410 3.557 -2.556) 4.400 1.633 ( 0.410 3.557 -2.556) 4.400 1.805 ( -0.955 0.642 1.427) 1.833 1.805 ( 0.955 0.642 1.427) 1.833 1.999 ( -0.642 4.372 1.699) 4.734 1.999 ( 0.642 4.372 1.699) 4.734 2.181 ( -1.071 -0.098 2.336) 2.571 2.181 ( 1.071 -0.098 2.336) 2.571 2.294 ( -2.053 -1.825 0.954) 2.908 2.294 ( 2.053 -1.825 0.954) 2.908 2.380 ( -1.912 5.962 -2.727) 6.829 2.380 ( 1.912 5.962 -2.727) 6.829 2.564 ( -0.273 -3.511 0.787) 3.609 2.564 ( 0.273 -3.511 0.787) 3.609 2.619 ( -1.260 23.133 -0.402) 23.171 2.619 ( 1.260 23.133 -0.402) 23.171 2.703 ( -0.170 -8.250 -0.155) 8.253 2.703 ( 0.170 -8.250 -0.155) 8.253 2.799 ( -0.232 6.418 -1.792) 6.668 2.799 ( 0.232 6.418 -1.792) 6.668 2.927 ( -0.625 -0.986 -0.214) 1.187 2.927 ( 0.625 -0.986 -0.214) 1.187 2.972 ( -0.296 6.193 1.287) 6.332 2.972 ( 0.296 6.193 1.287) 6.332 3.165 ( -0.154 -8.295 -0.682) 8.324 3.165 ( 0.154 -8.294 -0.682) 8.324 3.247 ( -0.161 27.484 -1.477) 27.524 3.247 ( 0.161 27.484 -1.477) 27.524 3.412 ( -0.476 -6.729 0.391) 6.757 3.412 ( 0.476 -6.729 0.391) 6.757 3.436 ( -0.582 -5.277 -0.672) 5.352 3.436 ( 0.582 -5.277 -0.672) 5.352 3.833 ( -0.083 11.421 1.201) 11.484 3.833 ( 0.083 11.421 1.201) 11.484 3.937 ( -0.054 8.801 -0.207) 8.804 3.937 ( 0.054 8.801 -0.207) 8.804 4.045 ( -1.336 5.411 2.978) 6.319 4.045 ( 1.336 5.411 2.978) 6.319 4.108 ( -0.960 3.445 -3.320) 4.879 4.108 ( 0.960 3.445 -3.320) 4.879 4.639 ( -0.219 29.155 0.140) 29.156 4.639 ( 0.219 29.155 0.140) 29.156 4.876 ( -0.097 19.694 0.698) 19.706 4.876 ( 0.097 19.694 0.698) 19.706 4.946 ( -1.105 9.013 1.109) 9.148 4.946 ( 1.105 9.013 1.109) 9.148 5.052 ( -1.087 8.044 -2.081) 8.379 5.052 ( 1.087 8.044 -2.081) 8.379 5.294 ( -0.553 -9.361 0.211) 9.380 5.294 ( 0.553 -9.361 0.211) 9.380 5.596 ( -0.597 -15.190 0.906) 15.229 5.596 ( 0.597 -15.190 0.906) 15.229 5.934 ( -0.517 -9.995 0.776) 10.038 5.934 ( 0.517 -9.995 0.776) 10.038 5.972 ( -0.282 -11.990 -1.849) 12.135 5.972 ( 0.282 -11.990 -1.849) 12.135 6.352 ( -0.589 1.117 0.938) 1.573 6.352 ( 0.589 1.117 0.938) 1.573 6.772 ( -0.750 -10.085 -0.514) 10.126 6.772 ( 0.750 -10.085 -0.514) 10.126 6.978 ( -0.531 -11.341 0.352) 11.359 6.978 ( 0.531 -11.341 0.352) 11.359 7.023 ( -0.648 -17.093 -0.450) 17.111 7.023 ( 0.648 -17.093 -0.450) 17.111 7.461 ( -0.826 -3.066 -0.037) 3.175 7.461 ( 0.826 -3.066 -0.037) 3.175 7.472 ( -0.951 -3.242 -0.833) 3.480 7.472 ( 0.951 -3.242 -0.833) 3.480 7.611 ( -1.983 -4.162 1.103) 4.740 7.611 ( 1.983 -4.162 1.103) 4.740 7.647 ( -1.948 -3.564 -1.434) 4.307 7.647 ( 1.948 -3.564 -1.434) 4.307 7.683 ( -0.414 -2.566 0.245) 2.610 7.683 ( 0.414 -2.566 0.245) 2.610 7.748 ( -0.204 0.531 0.108) 0.579 7.748 ( 0.204 0.531 0.108) 0.579 7.786 ( -0.073 2.823 0.379) 2.849 7.786 ( 0.073 2.823 0.379) 2.849 7.822 ( -0.820 -0.176 -0.085) 0.843 7.822 ( 0.820 -0.176 -0.085) 0.843 7.914 ( -0.351 -0.693 1.149) 1.387 7.914 ( 0.351 -0.693 1.149) 1.387 7.939 ( -0.467 -1.009 0.111) 1.117 7.939 ( 0.467 -1.009 0.111) 1.117 8.780 ( -0.313 -0.515 0.179) 0.628 8.780 ( 0.313 -0.515 0.179) 0.628 8.805 ( -0.206 0.457 -0.139) 0.520 8.805 ( 0.206 0.457 -0.139) 0.520 8.838 ( -0.234 2.580 -0.285) 2.606 8.838 ( 0.234 2.580 -0.285) 2.606 8.880 ( -0.060 3.077 -0.094) 3.079 8.880 ( 0.060 3.077 -0.094) 3.079 9.329 ( -0.454 -2.957 0.928) 3.132 9.329 ( 0.454 -2.957 0.928) 3.132 9.386 ( -0.587 -4.159 -0.645) 4.250 9.386 ( 0.587 -4.159 -0.645) 4.250 9.595 ( -0.366 -0.397 0.163) 0.564 9.595 ( 0.366 -0.397 0.163) 0.564 9.718 ( -0.293 -2.385 -0.393) 2.435 9.718 ( 0.293 -2.385 -0.393) 2.435 10.540 ( -0.050 1.164 -0.123) 1.172 10.540 ( 0.050 1.164 -0.123) 1.172 10.542 ( -0.079 2.494 -0.045) 2.496 10.542 ( 0.079 2.494 -0.045) 2.496 10.639 ( -0.051 3.388 -0.546) 3.432 10.639 ( 0.051 3.388 -0.546) 3.432 10.894 ( -0.092 -1.615 0.101) 1.621 10.894 ( 0.092 -1.615 0.101) 1.621 10.961 ( -0.057 1.435 0.217) 1.452 10.961 ( 0.057 1.435 0.217) 1.452 11.168 ( -0.047 -2.018 0.066) 2.020 11.168 ( 0.047 -2.018 0.066) 2.020 11.391 ( -0.009 0.346 -0.124) 0.368 11.391 ( 0.009 0.346 -0.124) 0.368 11.454 ( -0.021 0.428 0.151) 0.455 11.454 ( 0.021 0.428 0.151) 0.455 11.602 ( -0.145 5.915 -0.013) 5.916 11.602 ( 0.145 5.915 -0.013) 5.916 11.616 ( -0.086 5.493 0.083) 5.494 11.616 ( 0.086 5.493 0.083) 5.494 11.704 ( -0.203 4.815 0.198) 4.824 11.704 ( 0.203 4.815 0.198) 4.824 11.734 ( -0.053 4.411 -0.362) 4.426 11.734 ( 0.053 4.411 -0.362) 4.426 12.057 ( -0.050 -1.613 -0.249) 1.633 12.057 ( 0.050 -1.613 -0.249) 1.633 12.154 ( -0.171 -2.537 0.352) 2.567 12.154 ( 0.171 -2.537 0.352) 2.567 12.190 ( -0.219 -0.205 -0.184) 0.352 12.190 ( 0.219 -0.205 -0.184) 0.352 12.233 ( -0.108 -0.926 0.017) 0.932 12.233 ( 0.108 -0.926 0.017) 0.932 12.268 ( -0.186 -2.613 -0.250) 2.632 12.268 ( 0.186 -2.613 -0.250) 2.632 12.327 ( -0.075 -5.783 0.197) 5.787 12.327 ( 0.075 -5.783 0.197) 5.787 12.396 ( -0.098 -0.741 0.113) 0.756 12.396 ( 0.098 -0.741 0.113) 0.756 12.466 ( -0.052 -1.744 0.377) 1.785 12.466 ( 0.052 -1.744 0.377) 1.785 12.506 ( -0.036 2.246 -0.577) 2.319 12.506 ( 0.036 2.246 -0.577) 2.319 12.577 ( -0.023 2.052 0.191) 2.061 12.577 ( 0.023 2.052 0.191) 2.061 12.679 ( -0.226 2.300 0.152) 2.316 12.679 ( 0.226 2.300 0.152) 2.316 12.705 ( -0.292 1.626 0.607) 1.760 12.705 ( 0.292 1.626 0.607) 1.760 12.717 ( -0.344 1.639 -0.252) 1.694 12.717 ( 0.344 1.639 -0.252) 1.694 12.807 ( -0.518 0.234 0.317) 0.651 12.807 ( 0.518 0.234 0.317) 0.651 12.856 ( -0.226 1.965 1.321) 2.378 12.856 ( 0.226 1.965 1.321) 2.378 12.883 ( -0.499 0.221 0.231) 0.593 12.883 ( 0.499 0.221 0.231) 0.593 12.928 ( -0.561 1.871 -2.049) 2.831 12.928 ( 0.561 1.871 -2.049) 2.831 13.021 ( -0.404 -2.513 0.552) 2.604 13.021 ( 0.404 -2.513 0.552) 2.604 13.074 ( -0.418 -0.062 0.722) 0.836 13.074 ( 0.418 -0.062 0.722) 0.836 13.096 ( -0.590 -1.315 -0.757) 1.628 13.096 ( 0.590 -1.315 -0.757) 1.628 13.208 ( -0.258 -0.990 0.713) 1.246 13.208 ( 0.258 -0.990 0.713) 1.246 13.243 ( -0.298 -1.702 -1.273) 2.146 13.243 ( 0.298 -1.702 -1.273) 2.146 13.487 ( -0.037 -11.364 0.306) 11.368 13.487 ( 0.037 -11.364 0.306) 11.368 13.638 ( -0.074 -15.324 -0.243) 15.326 13.638 ( 0.074 -15.324 -0.243) 15.326 13.743 ( -0.236 -14.329 0.277) 14.334 13.743 ( 0.236 -14.329 0.277) 14.334 13.802 ( -0.145 -13.650 -0.296) 13.654 13.802 ( 0.145 -13.650 -0.296) 13.654 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 0.000 7.284 6.426) 9.713 1.009 ( 0.000 2.520 2.200) 3.345 1.081 ( 0.000 1.397 -3.385) 3.662 1.112 ( 0.000 3.082 -3.023) 4.318 1.189 ( 0.000 0.692 1.599) 1.742 1.199 ( 0.000 0.403 -0.335) 0.524 1.248 ( 0.000 2.346 1.510) 2.790 1.289 ( 0.000 -0.093 -2.743) 2.745 1.342 ( 0.000 -3.526 -0.993) 3.663 1.350 ( 0.000 -1.735 -1.611) 2.368 1.394 ( 0.000 6.646 -1.308) 6.773 1.416 ( 0.000 2.353 -2.369) 3.339 1.504 ( 0.000 2.203 1.443) 2.633 1.512 ( 0.000 -0.347 0.321) 0.473 1.546 ( 0.000 -2.639 1.807) 3.198 1.570 ( 0.000 -3.916 -0.117) 3.918 1.660 ( 0.000 6.144 -0.743) 6.189 1.698 ( 0.000 9.380 -4.360) 10.344 1.896 ( 0.000 2.172 1.408) 2.588 1.903 ( 0.000 -4.194 0.690) 4.250 1.991 ( 0.000 -2.075 1.368) 2.486 2.049 ( 0.000 -7.978 -4.045) 8.945 2.184 ( 0.000 0.250 1.635) 1.654 2.207 ( 0.000 1.004 -1.219) 1.579 2.228 ( 0.000 5.028 3.179) 5.948 2.276 ( 0.000 5.951 -0.638) 5.985 2.298 ( 0.000 -3.242 4.562) 5.596 2.399 ( 0.000 0.371 -4.922) 4.936 2.453 ( 0.000 -3.914 0.004) 3.914 2.461 ( 0.000 -5.320 -0.837) 5.385 2.474 ( 0.000 -7.349 0.305) 7.355 2.492 ( 0.000 -6.177 -1.531) 6.364 2.784 ( 0.000 -3.060 1.194) 3.284 2.822 ( 0.000 -2.075 -2.003) 2.884 2.875 ( 0.000 -2.582 -0.054) 2.583 2.884 ( 0.000 -2.056 -0.807) 2.209 2.915 ( 0.000 -5.515 0.078) 5.515 2.926 ( 0.000 -2.113 -0.765) 2.247 2.983 ( 0.000 1.385 -0.309) 1.419 2.987 ( 0.000 -1.565 -0.821) 1.767 3.283 ( 0.000 -2.466 -0.342) 2.490 3.290 ( 0.000 -2.825 -1.023) 3.004 3.357 ( 0.000 -0.473 0.374) 0.603 3.362 ( 0.000 -0.827 -0.113) 0.834 3.747 ( 0.000 51.162 4.644) 51.373 3.814 ( 0.000 48.186 -1.782) 48.218 4.004 ( 0.000 15.202 2.217) 15.363 4.023 ( 0.000 11.229 0.626) 11.247 4.066 ( 0.000 9.772 -0.002) 9.772 4.072 ( 0.000 6.856 -0.238) 6.860 4.092 ( 0.000 1.981 0.275) 2.000 4.112 ( 0.000 2.973 -1.575) 3.364 4.116 ( 0.000 30.859 -0.163) 30.860 4.120 ( 0.000 30.835 -0.308) 30.837 4.177 ( 0.000 6.209 1.106) 6.307 4.206 ( 0.000 9.267 -1.695) 9.421 4.881 ( 0.000 -31.609 2.578) 31.714 4.904 ( 0.000 -28.135 0.104) 28.135 4.921 ( 0.000 -33.731 0.887) 33.742 4.940 ( 0.000 -32.196 -0.748) 32.204 5.095 ( 0.000 6.411 2.624) 6.927 5.132 ( 0.000 7.198 -0.613) 7.224 5.182 ( 0.000 1.079 0.333) 1.130 5.182 ( 0.000 0.384 -0.023) 0.385 5.380 ( 0.000 33.444 0.323) 33.445 5.391 ( 0.000 33.667 -0.768) 33.676 5.513 ( 0.000 18.544 0.584) 18.553 5.539 ( 0.000 18.416 -1.992) 18.524 5.723 ( 0.000 -3.564 0.066) 3.565 5.736 ( 0.000 -6.378 -0.924) 6.445 5.780 ( 0.000 2.867 -0.355) 2.889 5.791 ( 0.000 2.968 -1.737) 3.439 6.228 ( 0.000 -19.972 0.082) 19.972 6.230 ( 0.000 -17.334 -0.169) 17.335 6.411 ( 0.000 -27.242 0.927) 27.258 6.428 ( 0.000 -26.006 -0.827) 26.020 6.609 ( 0.000 -9.753 0.376) 9.760 6.623 ( 0.000 -9.321 -1.049) 9.380 6.762 ( 0.000 -6.520 1.855) 6.779 6.791 ( 0.000 -7.906 -1.085) 7.981 7.368 ( 0.000 -1.700 0.357) 1.737 7.373 ( 0.000 -2.096 -0.105) 2.098 7.443 ( 0.000 -0.703 1.326) 1.501 7.462 ( 0.000 -1.844 -0.491) 1.909 7.489 ( 0.000 -0.973 0.026) 0.974 7.502 ( 0.000 -2.429 -1.189) 2.705 7.600 ( 0.000 -1.149 0.511) 1.258 7.624 ( 0.000 -3.066 -1.557) 3.439 7.638 ( 0.000 0.160 0.853) 0.867 7.653 ( 0.000 -0.898 -0.496) 1.026 7.709 ( 0.000 -1.627 0.442) 1.686 7.717 ( 0.000 -1.848 -0.403) 1.892 7.781 ( 0.000 0.824 0.552) 0.992 7.787 ( 0.000 0.096 -0.195) 0.218 7.843 ( 0.000 1.640 1.104) 1.977 7.847 ( 0.000 1.399 0.565) 1.509 7.902 ( 0.000 -0.140 0.989) 0.998 7.911 ( 0.000 -0.593 -0.084) 0.599 7.980 ( 0.000 -0.013 -0.065) 0.067 7.981 ( 0.000 -0.194 -0.117) 0.227 8.774 ( 0.000 0.268 -0.001) 0.268 8.778 ( 0.000 -0.068 -0.423) 0.428 8.809 ( 0.000 -0.874 -0.084) 0.878 8.809 ( 0.000 -0.812 -0.119) 0.821 8.920 ( 0.000 3.878 0.331) 3.892 8.930 ( 0.000 3.646 -0.659) 3.706 8.937 ( 0.000 2.369 0.151) 2.373 8.940 ( 0.000 2.682 -0.016) 2.682 9.251 ( 0.000 -2.857 0.931) 3.005 9.264 ( 0.000 -3.611 -0.236) 3.619 9.285 ( 0.000 -2.797 0.619) 2.865 9.300 ( 0.000 -3.812 -0.771) 3.889 9.605 ( 0.000 0.907 0.342) 0.970 9.616 ( 0.000 0.317 -0.844) 0.901 9.646 ( 0.000 -1.842 -0.004) 1.842 9.650 ( 0.000 -2.640 -0.305) 2.658 10.585 ( 0.000 2.271 0.077) 2.272 10.586 ( 0.000 1.926 -0.049) 1.926 10.592 ( 0.000 1.634 0.002) 1.634 10.594 ( 0.000 1.734 -0.164) 1.742 10.716 ( 0.000 4.535 -0.480) 4.560 10.717 ( 0.000 4.378 -0.526) 4.409 10.820 ( 0.000 -5.032 -0.175) 5.035 10.821 ( 0.000 -5.059 -0.303) 5.068 11.019 ( 0.000 4.043 0.670) 4.098 11.027 ( 0.000 4.049 -0.069) 4.050 11.104 ( 0.000 -3.786 0.468) 3.815 11.109 ( 0.000 -3.637 -0.083) 3.638 11.456 ( 0.000 4.272 0.116) 4.274 11.457 ( 0.000 4.344 0.021) 4.344 11.488 ( 0.000 1.484 0.207) 1.499 11.491 ( 0.000 1.404 -0.119) 1.409 11.674 ( 0.000 1.670 0.004) 1.670 11.675 ( 0.000 1.417 -0.059) 1.418 11.685 ( 0.000 1.386 0.249) 1.408 11.689 ( 0.000 1.187 -0.177) 1.200 11.839 ( 0.000 8.623 0.552) 8.641 11.849 ( 0.000 8.250 -0.307) 8.256 11.874 ( 0.000 8.694 -0.168) 8.696 11.880 ( 0.000 8.571 -0.551) 8.589 11.996 ( 0.000 -5.052 -0.023) 5.052 11.997 ( 0.000 -4.756 -0.125) 4.757 12.059 ( 0.000 -7.464 0.249) 7.468 12.064 ( 0.000 -7.776 -0.237) 7.780 12.168 ( 0.000 -0.832 0.019) 0.832 12.170 ( 0.000 -1.325 -0.190) 1.339 12.195 ( 0.000 -2.437 0.362) 2.464 12.205 ( 0.000 -3.498 -0.330) 3.513 12.209 ( 0.000 -0.530 0.057) 0.533 12.216 ( 0.000 -0.972 -0.351) 1.033 12.234 ( 0.000 -2.123 0.245) 2.137 12.236 ( 0.000 -1.861 0.010) 1.861 12.391 ( 0.000 0.511 0.219) 0.556 12.393 ( 0.000 0.608 0.083) 0.614 12.422 ( 0.000 -2.152 0.408) 2.190 12.424 ( 0.000 -2.179 0.193) 2.188 12.549 ( 0.000 2.504 -0.031) 2.504 12.554 ( 0.000 2.401 -0.550) 2.464 12.595 ( 0.000 -0.464 0.008) 0.464 12.595 ( 0.000 -0.349 -0.015) 0.349 12.690 ( 0.000 0.608 0.526) 0.804 12.700 ( 0.000 -0.357 -0.549) 0.655 12.756 ( 0.000 0.689 0.912) 1.143 12.765 ( 0.000 0.687 0.094) 0.694 12.829 ( 0.000 8.373 1.067) 8.441 12.842 ( 0.000 7.659 -0.202) 7.662 12.866 ( 0.000 6.180 0.135) 6.182 12.876 ( 0.000 8.211 -0.717) 8.242 12.905 ( 0.000 2.949 0.860) 3.072 12.920 ( 0.000 1.393 0.425) 1.456 12.921 ( 0.000 0.913 0.379) 0.989 12.922 ( 0.000 0.054 -0.531) 0.534 12.960 ( 0.000 6.696 -0.085) 6.697 12.964 ( 0.000 7.360 -0.148) 7.361 13.021 ( 0.000 3.152 0.177) 3.156 13.032 ( 0.000 3.916 -0.458) 3.943 13.040 ( 0.000 -3.941 -0.376) 3.959 13.043 ( 0.000 -2.122 -0.153) 2.127 13.089 ( 0.000 0.731 0.553) 0.917 13.098 ( 0.000 1.409 -0.312) 1.443 13.170 ( 0.000 -1.500 1.249) 1.952 13.188 ( 0.000 -2.745 0.386) 2.772 13.203 ( 0.000 -1.424 -0.637) 1.560 13.215 ( 0.000 -4.303 -0.888) 4.394 13.247 ( 0.000 -10.524 0.847) 10.558 13.257 ( 0.000 -8.887 0.152) 8.888 13.267 ( 0.000 -14.804 -0.629) 14.818 13.268 ( 0.000 -15.627 -1.031) 15.661 13.404 ( 0.000 -13.683 0.373) 13.688 13.410 ( 0.000 -14.282 -0.164) 14.283 13.471 ( 0.000 -15.638 -0.232) 15.639 13.474 ( 0.000 -16.033 -0.434) 16.038 ======================= Grid point 61 (26/27) ======================= q-point: ( 0.25 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 1.740 6.581 4.429) 8.122 1.032 ( 1.717 1.867 2.076) 3.278 1.084 ( 0.258 1.423 -2.541) 2.924 1.102 ( -0.848 1.969 -2.113) 3.011 1.192 ( 0.060 1.328 1.169) 1.770 1.205 ( 0.580 0.355 -0.626) 0.925 1.233 ( -1.448 1.790 1.313) 2.650 1.275 ( -2.002 -1.054 -2.725) 3.542 1.332 ( 0.696 1.649 -0.276) 1.811 1.356 ( 1.310 0.769 -2.762) 3.152 1.430 ( 1.942 1.726 -0.122) 2.601 1.443 ( 1.125 2.825 -0.629) 3.105 1.455 ( -2.116 0.434 0.582) 2.237 1.488 ( -2.350 -0.433 -1.864) 3.031 1.542 ( -0.514 -2.512 1.395) 2.919 1.557 ( -1.053 -3.245 -0.114) 3.414 1.701 ( 3.575 8.038 0.099) 8.798 1.737 ( 2.900 8.826 -3.188) 9.822 1.878 ( -1.513 2.814 1.335) 3.463 1.899 ( -1.079 -0.060 -0.515) 1.197 2.014 ( 2.266 -3.849 1.592) 4.741 2.065 ( 1.383 -7.025 -3.232) 7.855 2.143 ( -3.032 2.053 1.613) 4.001 2.153 ( -2.792 -1.546 0.869) 3.308 2.258 ( -0.075 0.189 2.563) 2.571 2.276 ( -0.057 6.046 0.612) 6.077 2.319 ( 2.188 -2.257 2.091) 3.775 2.390 ( -0.889 -0.816 -4.377) 4.540 2.449 ( -0.381 -4.120 0.064) 4.138 2.458 ( -0.879 -8.114 0.208) 8.164 2.461 ( -0.285 -4.251 -0.836) 4.342 2.480 ( -0.953 -6.582 -1.873) 6.909 2.793 ( 0.862 -1.965 1.153) 2.436 2.823 ( -0.040 -1.016 -1.335) 1.678 2.883 ( 0.498 -4.470 -0.250) 4.505 2.890 ( 0.502 -2.163 -0.665) 2.318 2.924 ( 0.873 -2.776 -0.428) 2.941 2.927 ( 0.322 -2.546 -0.702) 2.660 2.972 ( -1.025 1.025 -0.234) 1.468 2.978 ( -0.873 -1.873 -0.846) 2.233 3.294 ( 1.013 -2.199 -0.365) 2.449 3.300 ( 0.888 -2.521 -0.899) 2.820 3.345 ( -1.092 -0.652 0.269) 1.300 3.352 ( -1.034 -1.256 -0.370) 1.668 3.759 ( 1.188 50.642 3.977) 50.812 3.807 ( -0.658 48.549 -0.616) 48.558 4.008 ( 0.412 13.983 1.963) 14.126 4.022 ( -0.128 10.793 0.809) 10.824 4.064 ( -0.046 10.320 0.145) 10.321 4.075 ( 0.294 8.167 -0.443) 8.184 4.086 ( -0.637 11.827 -0.216) 11.846 4.096 ( -0.804 16.575 -0.734) 16.611 4.123 ( 0.554 17.717 0.138) 17.726 4.133 ( 0.552 19.023 -0.728) 19.045 4.174 ( -0.097 7.157 0.585) 7.182 4.198 ( -0.732 9.451 -1.602) 9.614 4.884 ( 0.322 -31.142 2.258) 31.225 4.900 ( -0.328 -28.948 0.625) 28.956 4.923 ( 0.254 -33.093 0.550) 33.099 4.937 ( -0.279 -32.278 -0.549) 32.284 5.102 ( 0.634 6.375 2.337) 6.820 5.129 ( -0.378 6.958 0.040) 6.968 5.183 ( 0.104 0.498 0.003) 0.509 5.183 ( 0.100 0.600 -0.106) 0.618 5.380 ( 0.051 33.842 0.143) 33.842 5.389 ( -0.246 33.861 -0.665) 33.869 5.516 ( 0.289 18.454 0.211) 18.457 5.535 ( -0.424 18.382 -1.631) 18.459 5.724 ( 0.102 -3.864 -0.034) 3.865 5.733 ( -0.255 -5.928 -0.755) 5.982 5.779 ( -0.007 2.789 -0.657) 2.865 5.787 ( -0.330 2.956 -1.623) 3.388 6.231 ( 0.303 -19.572 0.098) 19.575 6.234 ( 0.248 -17.864 -0.122) 17.866 6.410 ( -0.074 -27.185 0.594) 27.191 6.422 ( -0.536 -26.314 -0.693) 26.329 6.629 ( 1.872 -8.915 0.604) 9.129 6.645 ( 1.916 -8.703 -0.962) 8.963 6.744 ( -1.658 -7.256 1.580) 7.609 6.769 ( -2.051 -8.228 -0.980) 8.536 7.381 ( 1.153 -1.589 0.371) 1.998 7.387 ( 1.242 -2.034 -0.158) 2.389 7.432 ( -0.953 -0.984 0.953) 1.669 7.446 ( -1.222 -1.921 -0.422) 2.315 7.512 ( 1.848 -1.114 0.082) 2.160 7.524 ( 1.915 -2.307 -1.124) 3.202 7.589 ( -1.178 -1.390 0.370) 1.860 7.608 ( -1.465 -2.968 -1.359) 3.579 7.647 ( 0.799 0.386 0.696) 1.128 7.658 ( 0.425 -0.187 -0.343) 0.577 7.709 ( -0.141 -2.225 0.535) 2.293 7.716 ( -0.253 -2.349 -0.225) 2.373 7.804 ( 2.250 1.221 0.692) 2.652 7.813 ( 2.289 0.367 -0.297) 2.337 7.845 ( 0.358 2.148 0.841) 2.334 7.850 ( 0.297 2.132 0.397) 2.189 7.895 ( -0.558 -0.669 1.075) 1.383 7.904 ( -0.559 -1.008 0.025) 1.153 7.953 ( -2.479 -0.135 0.225) 2.493 7.958 ( -2.283 -0.489 -0.233) 2.347 8.774 ( 0.044 0.253 0.024) 0.258 8.778 ( 0.019 -0.048 -0.403) 0.406 8.799 ( -0.754 -0.742 0.022) 1.059 8.801 ( -0.678 -0.875 -0.216) 1.128 8.922 ( 0.157 3.989 0.180) 3.996 8.929 ( -0.130 3.868 -0.454) 3.896 8.940 ( 0.245 2.338 0.133) 2.354 8.943 ( 0.189 2.451 -0.080) 2.460 9.253 ( 0.263 -2.608 0.966) 2.794 9.267 ( 0.176 -3.266 -0.424) 3.298 9.281 ( -0.203 -3.339 0.792) 3.438 9.296 ( -0.358 -4.168 -0.739) 4.248 9.604 ( -0.038 1.365 0.232) 1.385 9.612 ( -0.350 1.029 -0.583) 1.233 9.651 ( 0.428 -2.603 -0.073) 2.638 9.655 ( 0.330 -2.889 -0.392) 2.935 10.584 ( -0.016 2.273 0.049) 2.273 10.585 ( -0.046 2.041 -0.042) 2.042 10.592 ( 0.016 1.600 -0.017) 1.601 10.593 ( -0.034 1.662 -0.132) 1.668 10.716 ( 0.018 4.477 -0.451) 4.500 10.717 ( 0.012 4.439 -0.512) 4.468 10.819 ( -0.035 -5.032 -0.194) 5.036 10.820 ( -0.065 -5.042 -0.297) 5.051 11.021 ( 0.158 4.053 0.565) 4.096 11.026 ( -0.047 4.059 0.041) 4.060 11.105 ( 0.127 -3.795 0.374) 3.816 11.109 ( -0.026 -3.687 -0.014) 3.687 11.456 ( 0.010 4.303 0.096) 4.305 11.457 ( -0.012 4.354 0.027) 4.354 11.488 ( 0.025 1.471 0.159) 1.480 11.490 ( -0.064 1.419 -0.068) 1.422 11.675 ( 0.071 1.681 -0.008) 1.682 11.676 ( 0.053 1.537 -0.044) 1.538 11.685 ( -0.009 1.259 0.186) 1.273 11.688 ( -0.117 1.146 -0.134) 1.159 11.841 ( 0.243 8.556 0.512) 8.575 11.849 ( -0.021 8.263 -0.093) 8.263 11.873 ( -0.068 8.698 -0.323) 8.704 11.878 ( -0.201 8.583 -0.586) 8.605 11.997 ( 0.056 -5.008 -0.023) 5.009 11.997 ( 0.030 -4.823 -0.097) 4.824 12.059 ( -0.002 -7.493 0.176) 7.495 12.063 ( -0.135 -7.720 -0.175) 7.723 12.173 ( 0.464 -0.961 0.092) 1.071 12.176 ( 0.618 -1.142 -0.169) 1.310 12.193 ( -0.278 -1.930 0.349) 1.981 12.203 ( -0.325 -2.378 -0.499) 2.451 12.209 ( 0.097 -1.383 0.261) 1.411 12.216 ( -0.009 -1.872 -0.298) 1.896 12.229 ( -0.308 -1.880 0.245) 1.921 12.234 ( -0.258 -1.987 -0.165) 2.010 12.392 ( 0.044 0.532 0.214) 0.575 12.393 ( 0.006 0.604 0.114) 0.615 12.422 ( 0.010 -2.172 0.382) 2.205 12.424 ( -0.051 -2.186 0.228) 2.199 12.551 ( 0.205 2.625 -0.074) 2.634 12.555 ( 0.064 2.566 -0.445) 2.605 12.595 ( 0.020 -0.535 0.004) 0.536 12.595 ( 0.011 -0.435 -0.005) 0.435 12.697 ( 0.696 0.663 0.458) 1.065 12.706 ( 0.483 -0.061 -0.413) 0.638 12.750 ( -0.574 -0.034 0.643) 0.863 12.756 ( -0.812 -0.130 0.090) 0.827 12.830 ( 0.068 8.522 0.830) 8.563 12.839 ( -0.305 8.101 -0.030) 8.107 12.870 ( 0.377 6.857 0.129) 6.869 12.879 ( 0.211 8.812 -0.620) 8.837 12.903 ( -0.152 3.826 0.412) 3.851 12.909 ( -0.647 1.474 0.013) 1.609 12.920 ( 0.111 0.608 0.760) 0.980 12.927 ( 0.032 -0.338 0.386) 0.514 12.961 ( 0.150 6.361 -0.280) 6.369 12.966 ( 0.066 6.555 -0.273) 6.561 13.023 ( 0.172 2.636 0.067) 2.643 13.032 ( -0.083 3.737 -0.721) 3.807 13.039 ( 0.069 -3.548 0.082) 3.550 13.043 ( 0.036 -1.691 -0.088) 1.694 13.089 ( 0.043 0.748 0.384) 0.842 13.096 ( -0.207 1.261 -0.252) 1.302 13.173 ( 0.314 -1.618 1.165) 2.018 13.187 ( -0.186 -2.537 0.647) 2.625 13.205 ( 0.144 -1.749 -0.848) 1.949 13.214 ( -0.179 -3.860 -0.930) 3.974 13.248 ( 0.124 -10.355 0.786) 10.386 13.255 ( -0.158 -9.253 0.299) 9.259 13.268 ( 0.028 -14.951 -0.734) 14.969 13.268 ( 0.016 -15.196 -0.994) 15.228 13.404 ( 0.082 -13.842 0.318) 13.846 13.409 ( -0.080 -14.260 -0.065) 14.260 13.471 ( -0.041 -15.727 -0.279) 15.730 13.473 ( -0.106 -16.001 -0.425) 16.007 ======================= Grid point 62 (27/27) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -0.970 3.736 1.762) 4.243 1.048 ( 0.970 3.736 1.762) 4.243 1.087 ( -0.416 0.514 -1.017) 1.213 1.087 ( 0.416 0.514 -1.017) 1.213 1.200 ( -1.143 2.625 1.270) 3.132 1.200 ( 1.143 2.625 1.270) 3.132 1.230 ( -1.840 -0.144 -2.211) 2.880 1.230 ( 1.840 -0.144 -2.211) 2.880 1.368 ( -2.052 2.638 -0.359) 3.361 1.368 ( 2.052 2.638 -0.359) 3.361 1.419 ( -2.024 -0.781 -1.059) 2.414 1.419 ( 2.024 -0.781 -1.059) 2.414 1.478 ( -0.654 1.549 -0.652) 1.804 1.478 ( 0.654 1.549 -0.652) 1.804 1.536 ( -0.575 -3.004 0.299) 3.073 1.536 ( 0.575 -3.004 0.299) 3.073 1.765 ( -1.518 9.486 -0.584) 9.625 1.765 ( 1.518 9.486 -0.584) 9.625 1.863 ( -1.343 3.279 -0.680) 3.608 1.863 ( 1.343 3.279 -0.680) 3.608 2.069 ( -2.523 -1.905 0.204) 3.168 2.069 ( 2.523 -1.905 0.204) 3.168 2.110 ( -1.022 -5.788 1.209) 6.001 2.110 ( 1.022 -5.788 1.209) 6.001 2.262 ( -0.922 3.069 1.359) 3.481 2.262 ( 0.922 3.069 1.359) 3.481 2.363 ( -1.915 -2.644 -0.640) 3.326 2.363 ( 1.915 -2.644 -0.640) 3.326 2.444 ( -0.167 -4.849 0.101) 4.853 2.444 ( 0.167 -4.849 0.101) 4.853 2.464 ( -0.497 -6.288 -1.919) 6.593 2.464 ( 0.497 -6.288 -1.919) 6.593 2.813 ( -0.960 -0.552 0.410) 1.180 2.813 ( 0.960 -0.552 0.410) 1.180 2.892 ( -0.364 -4.832 -0.984) 4.945 2.892 ( 0.364 -4.832 -0.984) 4.945 2.941 ( -0.731 1.640 -0.378) 1.835 2.941 ( 0.731 1.640 -0.378) 1.835 2.956 ( -0.814 -3.322 -0.625) 3.476 2.956 ( 0.814 -3.322 -0.625) 3.476 3.315 ( -0.616 -1.602 -0.373) 1.756 3.315 ( 0.616 -1.602 -0.373) 1.756 3.328 ( -0.709 -1.725 -0.437) 1.916 3.328 ( 0.709 -1.725 -0.437) 1.916 3.787 ( -1.369 49.498 1.944) 49.555 3.787 ( 1.369 49.498 1.944) 49.555 4.017 ( -0.381 11.413 1.320) 11.495 4.017 ( 0.381 11.413 1.320) 11.495 4.070 ( -0.635 12.225 0.149) 12.243 4.070 ( 0.635 12.225 0.149) 12.243 4.084 ( -0.469 15.235 -0.864) 15.266 4.084 ( 0.469 15.235 -0.864) 15.266 4.134 ( -0.449 13.998 0.154) 14.006 4.134 ( 0.449 13.998 0.154) 14.006 4.182 ( -0.791 9.563 -0.981) 9.646 4.182 ( 0.791 9.563 -0.981) 9.646 4.892 ( -0.435 -30.101 1.496) 30.141 4.892 ( 0.435 -30.101 1.496) 30.141 4.930 ( -0.366 -32.521 -0.023) 32.523 4.930 ( 0.366 -32.521 -0.023) 32.523 5.117 ( -0.769 6.509 1.379) 6.697 5.117 ( 0.769 6.509 1.379) 6.697 5.184 ( -0.013 0.373 -0.266) 0.458 5.184 ( 0.013 0.373 -0.266) 0.458 5.383 ( -0.250 34.160 -0.298) 34.162 5.383 ( 0.250 34.160 -0.298) 34.162 5.525 ( -0.527 18.351 -0.717) 18.372 5.525 ( 0.527 18.351 -0.717) 18.372 5.728 ( -0.282 -4.824 -0.355) 4.845 5.728 ( 0.282 -4.824 -0.355) 4.845 5.781 ( -0.214 2.834 -1.240) 3.101 5.781 ( 0.214 2.834 -1.240) 3.101 6.236 ( -0.078 -18.772 0.026) 18.772 6.236 ( 0.078 -18.772 0.026) 18.772 6.412 ( -0.372 -26.867 -0.148) 26.870 6.412 ( 0.372 -26.867 -0.148) 26.870 6.668 ( -1.048 -7.236 0.399) 7.322 6.668 ( 1.048 -7.236 0.399) 7.322 6.726 ( -1.300 -9.136 -0.213) 9.231 6.726 ( 1.300 -9.136 -0.213) 9.231 7.406 ( -0.959 -1.208 0.374) 1.587 7.406 ( 0.959 -1.208 0.374) 1.587 7.419 ( -1.184 -2.144 -0.117) 2.452 7.419 ( 1.184 -2.144 -0.117) 2.452 7.550 ( -1.391 -1.023 -0.052) 1.728 7.550 ( 1.391 -1.023 -0.052) 1.728 7.573 ( -1.558 -2.932 -0.977) 3.461 7.573 ( 1.558 -2.932 -0.977) 3.461 7.662 ( -0.349 0.857 0.231) 0.953 7.662 ( 0.349 0.857 0.231) 0.953 7.708 ( -0.278 -3.093 0.312) 3.121 7.708 ( 0.278 -3.093 0.312) 3.121 7.846 ( -0.486 2.609 0.438) 2.689 7.846 ( 0.486 2.609 0.438) 2.689 7.855 ( -0.349 2.107 0.130) 2.139 7.855 ( 0.349 2.107 0.130) 2.139 7.897 ( -1.165 -0.955 0.728) 1.674 7.897 ( 1.165 -0.955 0.728) 1.674 7.910 ( -0.975 -1.755 0.023) 2.008 7.910 ( 0.975 -1.755 0.023) 2.008 8.777 ( -0.222 0.260 -0.097) 0.355 8.777 ( 0.222 0.260 -0.097) 0.355 8.790 ( -0.175 -0.942 -0.166) 0.973 8.790 ( 0.175 -0.942 -0.166) 0.973 8.926 ( -0.178 4.060 -0.138) 4.066 8.926 ( 0.178 4.060 -0.138) 4.066 8.944 ( -0.071 2.309 0.014) 2.311 8.944 ( 0.071 2.309 0.014) 2.311 9.262 ( -0.529 -2.348 0.668) 2.498 9.262 ( 0.529 -2.348 0.668) 2.498 9.286 ( -0.570 -4.491 -0.343) 4.539 9.286 ( 0.570 -4.491 -0.343) 4.539 9.606 ( -0.220 1.654 -0.120) 1.673 9.606 ( 0.220 1.654 -0.120) 1.673 9.658 ( -0.119 -3.126 -0.292) 3.142 9.658 ( 0.119 -3.126 -0.292) 3.142 10.585 ( -0.027 2.216 -0.006) 2.217 10.585 ( 0.027 2.216 -0.006) 2.217 10.593 ( -0.034 1.577 -0.068) 1.579 10.593 ( 0.034 1.577 -0.068) 1.579 10.717 ( -0.024 4.460 -0.460) 4.483 10.717 ( 0.024 4.460 -0.460) 4.483 10.819 ( -0.033 -5.029 -0.253) 5.035 10.819 ( 0.033 -5.029 -0.253) 5.035 11.025 ( -0.147 4.067 0.306) 4.081 11.025 ( 0.147 4.067 0.306) 4.081 11.108 ( -0.108 -3.770 0.167) 3.776 11.108 ( 0.108 -3.770 0.167) 3.776 11.456 ( -0.017 4.350 0.055) 4.350 11.456 ( 0.017 4.350 0.055) 4.350 11.489 ( -0.060 1.445 0.047) 1.447 11.489 ( 0.060 1.445 0.047) 1.447 11.676 ( -0.011 1.698 -0.018) 1.698 11.676 ( 0.011 1.698 -0.018) 1.698 11.686 ( -0.096 1.095 0.009) 1.099 11.686 ( 0.096 1.095 0.009) 1.099 11.846 ( -0.240 8.388 0.325) 8.398 11.846 ( 0.240 8.388 0.325) 8.398 11.874 ( -0.144 8.643 -0.577) 8.663 11.874 ( 0.144 8.643 -0.577) 8.663 11.997 ( -0.022 -4.927 -0.045) 4.927 11.997 ( 0.022 -4.927 -0.045) 4.927 12.060 ( -0.102 -7.594 -0.006) 7.595 12.060 ( 0.102 -7.594 -0.006) 7.595 12.184 ( -0.564 -1.037 0.324) 1.224 12.184 ( 0.564 -1.037 0.324) 1.224 12.191 ( -0.771 -1.423 -0.360) 1.658 12.191 ( 0.771 -1.423 -0.360) 1.658 12.213 ( -0.256 -2.449 0.133) 2.466 12.213 ( 0.256 -2.449 0.133) 2.466 12.228 ( -0.224 -1.838 -0.191) 1.861 12.228 ( 0.224 -1.838 -0.191) 1.861 12.393 ( -0.031 0.577 0.177) 0.604 12.393 ( 0.031 0.577 0.177) 0.604 12.423 ( -0.046 -2.193 0.309) 2.215 12.423 ( 0.046 -2.193 0.309) 2.215 12.555 ( -0.104 2.745 -0.227) 2.756 12.555 ( 0.104 2.745 -0.227) 2.756 12.596 ( -0.002 -0.569 0.004) 0.569 12.596 ( 0.002 -0.569 0.004) 0.569 12.711 ( -0.336 0.900 0.148) 0.972 12.711 ( 0.336 0.900 0.148) 0.972 12.742 ( -0.184 -1.222 0.134) 1.242 12.742 ( 0.184 -1.222 0.134) 1.242 12.833 ( -0.241 8.557 0.366) 8.568 12.833 ( 0.241 8.557 0.366) 8.568 12.879 ( -0.304 8.778 -0.189) 8.785 12.879 ( 0.304 8.778 -0.189) 8.785 12.901 ( -0.058 2.750 0.137) 2.754 12.901 ( 0.058 2.750 0.137) 2.754 12.924 ( -0.240 -0.198 0.856) 0.911 12.924 ( 0.240 -0.198 0.856) 0.911 12.965 ( -0.153 5.941 -0.440) 5.959 12.965 ( 0.153 5.941 -0.440) 5.959 13.028 ( -0.277 2.019 -0.359) 2.069 13.028 ( 0.277 2.019 -0.359) 2.069 13.042 ( -0.139 -1.392 0.134) 1.405 13.042 ( 0.139 -1.392 0.134) 1.405 13.091 ( -0.217 0.943 -0.010) 0.968 13.091 ( 0.217 0.943 -0.010) 0.968 13.181 ( -0.380 -2.004 0.970) 2.259 13.181 ( 0.380 -2.004 0.970) 2.259 13.209 ( -0.253 -2.774 -0.989) 2.956 13.209 ( 0.253 -2.774 -0.989) 2.956 13.252 ( -0.201 -9.873 0.580) 9.892 13.252 ( 0.201 -9.873 0.580) 9.892 13.268 ( -0.012 -14.961 -0.892) 14.988 13.268 ( 0.012 -14.961 -0.892) 14.988 13.407 ( -0.121 -14.119 0.150) 14.120 13.407 ( 0.121 -14.119 0.150) 14.120 13.471 ( -0.051 -15.894 -0.373) 15.898 13.471 ( 0.051 -15.894 -0.373) 15.898 =================== 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 3/19200 10.0 4.610 5.881 4.141 0.000 0.000 0.000 3/19200 20.0 1.205 2.496 1.214 0.000 0.000 0.000 3/19200 30.0 0.651 2.173 0.687 0.000 0.000 0.000 3/19200 40.0 0.449 2.812 0.488 0.000 0.000 0.000 3/19200 50.0 0.346 3.610 0.385 0.000 0.000 0.000 3/19200 60.0 0.285 4.221 0.321 0.000 0.000 0.000 3/19200 70.0 0.244 4.584 0.278 0.000 0.000 0.000 3/19200 80.0 0.215 4.747 0.245 0.000 0.000 -0.000 3/19200 90.0 0.193 4.776 0.220 0.000 0.000 -0.000 3/19200 100.0 0.175 4.722 0.200 0.000 0.000 -0.000 3/19200 110.0 0.160 4.622 0.184 0.000 0.000 -0.000 3/19200 120.0 0.148 4.497 0.170 0.000 0.000 -0.000 3/19200 130.0 0.138 4.360 0.159 0.000 0.000 -0.000 3/19200 140.0 0.129 4.220 0.148 0.000 0.000 -0.000 3/19200 150.0 0.121 4.080 0.139 0.000 0.000 -0.000 3/19200 160.0 0.114 3.943 0.132 0.000 0.000 -0.000 3/19200 170.0 0.108 3.811 0.125 0.000 0.000 -0.000 3/19200 180.0 0.103 3.684 0.118 0.000 0.000 -0.000 3/19200 190.0 0.098 3.562 0.113 0.000 0.000 -0.000 3/19200 200.0 0.093 3.447 0.107 0.000 0.000 -0.000 3/19200 210.0 0.089 3.336 0.103 0.000 0.000 -0.000 3/19200 220.0 0.085 3.231 0.098 0.000 0.000 -0.000 3/19200 230.0 0.082 3.131 0.095 0.000 0.000 -0.000 3/19200 240.0 0.079 3.037 0.091 0.000 0.000 -0.000 3/19200 250.0 0.076 2.946 0.087 0.000 0.000 -0.000 3/19200 260.0 0.073 2.860 0.084 0.000 0.000 -0.000 3/19200 270.0 0.070 2.779 0.081 0.000 0.000 -0.000 3/19200 280.0 0.068 2.701 0.079 0.000 0.000 -0.000 3/19200 290.0 0.066 2.627 0.076 0.000 0.000 -0.000 3/19200 300.0 0.064 2.556 0.074 0.000 0.000 -0.000 3/19200 310.0 0.062 2.489 0.071 0.000 0.000 -0.000 3/19200 320.0 0.060 2.425 0.069 0.000 0.000 -0.000 3/19200 330.0 0.058 2.364 0.067 0.000 0.000 -0.000 3/19200 340.0 0.056 2.305 0.065 0.000 0.000 -0.000 3/19200 350.0 0.055 2.250 0.064 0.000 0.000 -0.000 3/19200 360.0 0.053 2.196 0.062 0.000 0.000 -0.000 3/19200 370.0 0.052 2.145 0.060 0.000 0.000 -0.000 3/19200 380.0 0.051 2.096 0.059 0.000 0.000 -0.000 3/19200 390.0 0.049 2.049 0.057 0.000 0.000 -0.000 3/19200 400.0 0.048 2.004 0.056 0.000 0.000 -0.000 3/19200 410.0 0.047 1.961 0.055 0.000 0.000 -0.000 3/19200 420.0 0.046 1.919 0.053 0.000 0.000 -0.000 3/19200 430.0 0.045 1.879 0.052 0.000 0.000 -0.000 3/19200 440.0 0.044 1.841 0.051 0.000 0.000 -0.000 3/19200 450.0 0.043 1.804 0.050 0.000 0.000 -0.000 3/19200 460.0 0.042 1.768 0.049 0.000 0.000 -0.000 3/19200 470.0 0.041 1.734 0.048 0.000 0.000 -0.000 3/19200 480.0 0.040 1.701 0.047 0.000 0.000 -0.000 3/19200 490.0 0.040 1.669 0.046 0.000 0.000 -0.000 3/19200 500.0 0.039 1.639 0.045 0.000 0.000 -0.000 3/19200 510.0 0.038 1.609 0.044 0.000 0.000 -0.000 3/19200 520.0 0.037 1.580 0.043 0.000 0.000 -0.000 3/19200 530.0 0.037 1.553 0.043 0.000 0.000 -0.000 3/19200 540.0 0.036 1.526 0.042 0.000 0.000 -0.000 3/19200 550.0 0.035 1.500 0.041 0.000 0.000 -0.000 3/19200 560.0 0.035 1.475 0.040 0.000 0.000 -0.000 3/19200 570.0 0.034 1.451 0.040 0.000 0.000 -0.000 3/19200 580.0 0.033 1.427 0.039 0.000 0.000 -0.000 3/19200 590.0 0.033 1.405 0.038 0.000 0.000 -0.000 3/19200 600.0 0.032 1.383 0.038 0.000 0.000 -0.000 3/19200 610.0 0.032 1.361 0.037 0.000 0.000 -0.000 3/19200 620.0 0.031 1.340 0.037 0.000 0.000 -0.000 3/19200 630.0 0.031 1.320 0.036 0.000 0.000 -0.000 3/19200 640.0 0.030 1.301 0.035 0.000 0.000 -0.000 3/19200 650.0 0.030 1.282 0.035 0.000 0.000 -0.000 3/19200 660.0 0.029 1.263 0.034 0.000 0.000 -0.000 3/19200 670.0 0.029 1.245 0.034 0.000 0.000 -0.000 3/19200 680.0 0.029 1.228 0.033 0.000 0.000 -0.000 3/19200 690.0 0.028 1.211 0.033 0.000 0.000 -0.000 3/19200 700.0 0.028 1.194 0.032 0.000 0.000 -0.000 3/19200 710.0 0.027 1.178 0.032 0.000 0.000 -0.000 3/19200 720.0 0.027 1.162 0.032 0.000 0.000 -0.000 3/19200 730.0 0.027 1.147 0.031 0.000 0.000 -0.000 3/19200 740.0 0.026 1.132 0.031 0.000 0.000 -0.000 3/19200 750.0 0.026 1.118 0.030 0.000 0.000 -0.000 3/19200 760.0 0.026 1.104 0.030 0.000 0.000 -0.000 3/19200 770.0 0.025 1.090 0.030 0.000 0.000 -0.000 3/19200 780.0 0.025 1.076 0.029 0.000 0.000 -0.000 3/19200 790.0 0.025 1.063 0.029 0.000 0.000 -0.000 3/19200 800.0 0.024 1.050 0.028 0.000 0.000 -0.000 3/19200 810.0 0.024 1.038 0.028 0.000 0.000 -0.000 3/19200 820.0 0.024 1.025 0.028 0.000 0.000 -0.000 3/19200 830.0 0.023 1.013 0.027 0.000 0.000 -0.000 3/19200 840.0 0.023 1.002 0.027 0.000 0.000 -0.000 3/19200 850.0 0.023 0.990 0.027 0.000 0.000 -0.000 3/19200 860.0 0.023 0.979 0.026 0.000 0.000 -0.000 3/19200 870.0 0.022 0.968 0.026 0.000 0.000 -0.000 3/19200 880.0 0.022 0.957 0.026 0.000 0.000 -0.000 3/19200 890.0 0.022 0.947 0.026 0.000 0.000 -0.000 3/19200 900.0 0.022 0.937 0.025 0.000 0.000 -0.000 3/19200 910.0 0.021 0.927 0.025 0.000 0.000 -0.000 3/19200 920.0 0.021 0.917 0.025 0.000 0.000 -0.000 3/19200 930.0 0.021 0.907 0.024 0.000 0.000 -0.000 3/19200 940.0 0.021 0.898 0.024 0.000 0.000 -0.000 3/19200 950.0 0.021 0.889 0.024 0.000 0.000 -0.000 3/19200 960.0 0.020 0.880 0.024 0.000 0.000 -0.000 3/19200 970.0 0.020 0.871 0.023 0.000 0.000 -0.000 3/19200 980.0 0.020 0.862 0.023 0.000 0.000 -0.000 3/19200 990.0 0.020 0.854 0.023 0.000 0.000 -0.000 3/19200 1000.0 0.020 0.845 0.023 0.000 0.000 -0.000 3/19200 Thermal conductivity related properties were written into "kappa-m455.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:14:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|