----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:52:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.395598909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.395598909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.395598909999999 Atomic positions (fractional): *1 Ga 0.22255305874841 0.77744694125159 0.27744694125159 69.723 *2 Ga 0.22361500565391 0.53717421886814 0.06674455887116 69.723 3 Ga 0.43325544112884 0.77638499434609 0.03717421886814 69.723 4 Ga 0.46282578113186 0.56674455887116 0.27638499434609 69.723 5 Ga 0.53717421886814 0.06674455887116 0.22361500565391 69.723 6 Ga 0.56674455887116 0.27638499434609 0.46282578113186 69.723 7 Ga 0.72255305874841 0.72255305874841 0.72255305874841 69.723 8 Ga 0.72255305874841 0.77744694125159 0.22255305874841 69.723 9 Ga 0.72361500565391 0.96282578113186 0.93325544112884 69.723 10 Ga 0.72361500565391 0.53717421886814 0.43325544112884 69.723 11 Ga 0.77638499434609 0.03717421886814 0.43325544112884 69.723 12 Ga 0.77744694125159 0.27744694125159 0.22255305874841 69.723 13 Ga 0.93325544112884 0.72361500565391 0.96282578113186 69.723 14 Ga 0.93325544112884 0.77638499434609 0.46282578113186 69.723 15 Ga 0.96282578113186 0.93325544112884 0.72361500565391 69.723 16 Ga 0.96282578113186 0.56674455887116 0.22361500565391 69.723 17 Ga 0.03717421886814 0.43325544112884 0.77638499434609 69.723 18 Ga 0.03717421886814 0.06674455887116 0.27638499434609 69.723 19 Ga 0.06674455887116 0.22361500565391 0.53717421886814 69.723 20 Ga 0.06674455887116 0.27638499434609 0.03717421886814 69.723 21 Ga 0.22255305874841 0.72255305874841 0.77744694125159 69.723 22 Ga 0.22361500565391 0.96282578113186 0.56674455887116 69.723 23 Ga 0.27638499434609 0.46282578113186 0.56674455887116 69.723 24 Ga 0.27638499434609 0.03717421886814 0.06674455887116 69.723 25 Ga 0.27744694125159 0.22255305874841 0.77744694125159 69.723 26 Ga 0.27744694125159 0.27744694125159 0.27744694125159 69.723 27 Ga 0.43325544112884 0.72361500565391 0.53717421886814 69.723 28 Ga 0.46282578113186 0.93325544112884 0.77638499434609 69.723 29 Ga 0.53717421886814 0.43325544112884 0.72361500565391 69.723 30 Ga 0.56674455887116 0.22361500565391 0.96282578113186 69.723 31 Ga 0.77638499434609 0.46282578113186 0.93325544112884 69.723 32 Ga 0.77744694125159 0.22255305874841 0.72255305874841 69.723 *33 Ge 0.09898377703519 0.90101622296481 0.40101622296481 72.640 34 Ge 0.59898377703519 0.59898377703519 0.59898377703519 72.640 35 Ge 0.59898377703519 0.90101622296481 0.09898377703519 72.640 36 Ge 0.90101622296481 0.40101622296481 0.09898377703519 72.640 37 Ge 0.09898377703519 0.59898377703519 0.90101622296481 72.640 38 Ge 0.40101622296481 0.09898377703519 0.90101622296481 72.640 39 Ge 0.40101622296481 0.40101622296481 0.40101622296481 72.640 40 Ge 0.90101622296481 0.09898377703519 0.59898377703519 72.640 *41 S 0.42058995405295 0.57941004594705 0.07941004594705 32.065 42 S 0.57941004594705 0.07941004594705 0.42058995405295 32.065 43 S 0.92058995405295 0.92058995405295 0.92058995405295 32.065 44 S 0.92058995405295 0.57941004594705 0.42058995405295 32.065 45 S 0.07941004594705 0.42058995405295 0.57941004594705 32.065 46 S 0.07941004594705 0.07941004594705 0.07941004594705 32.065 *47 S 0.07982141308012 0.24330166441654 0.83455751408599 32.065 48 S 0.07982141308012 0.25669833558346 0.33455751408599 32.065 49 S 0.16544248591401 0.57982141308012 0.25669833558346 32.065 50 S 0.16544248591401 0.92017858691988 0.75669833558346 32.065 51 S 0.24330166441654 0.83455751408599 0.07982141308012 32.065 52 S 0.24330166441654 0.66544248591401 0.57982141308012 32.065 53 S 0.25669833558346 0.16544248591401 0.57982141308012 32.065 54 S 0.25669833558346 0.33455751408599 0.07982141308012 32.065 55 S 0.33455751408599 0.07982141308012 0.25669833558346 32.065 56 S 0.33455751408599 0.42017858691988 0.75669833558346 32.065 57 S 0.42017858691988 0.75669833558346 0.33455751408599 32.065 58 S 0.42017858691988 0.74330166441654 0.83455751408599 32.065 59 S 0.42058995405295 0.92058995405295 0.57941004594705 32.065 60 S 0.57941004594705 0.42058995405295 0.92058995405295 32.065 61 S 0.57982141308012 0.25669833558346 0.16544248591401 32.065 62 S 0.57982141308012 0.24330166441654 0.66544248591401 32.065 63 S 0.66544248591401 0.57982141308012 0.24330166441654 32.065 64 S 0.66544248591401 0.92017858691988 0.74330166441654 32.065 65 S 0.74330166441654 0.66544248591401 0.92017858691988 32.065 66 S 0.74330166441654 0.83455751408599 0.42017858691988 32.065 67 S 0.75669833558346 0.16544248591401 0.92017858691988 32.065 68 S 0.75669833558346 0.33455751408599 0.42017858691988 32.065 69 S 0.83455751408599 0.07982141308012 0.24330166441654 32.065 70 S 0.83455751408599 0.42017858691988 0.74330166441654 32.065 71 S 0.92017858691988 0.74330166441654 0.66544248591401 32.065 72 S 0.92017858691988 0.75669833558346 0.16544248591401 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.395598909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.395598909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.395598909999999 Atomic positions (fractional): *1 Ga 0.22255305874841 0.77744694125159 0.27744694125159 69.723 > 1 *2 Ga 0.22361500565391 0.53717421886814 0.06674455887116 69.723 > 2 3 Ga 0.43325544112884 0.77638499434609 0.03717421886814 69.723 > 3 4 Ga 0.46282578113186 0.56674455887116 0.27638499434609 69.723 > 4 5 Ga 0.53717421886814 0.06674455887116 0.22361500565391 69.723 > 5 6 Ga 0.56674455887116 0.27638499434609 0.46282578113186 69.723 > 6 7 Ga 0.72255305874841 0.72255305874841 0.72255305874841 69.723 > 7 8 Ga 0.72255305874841 0.77744694125159 0.22255305874841 69.723 > 8 9 Ga 0.72361500565391 0.96282578113186 0.93325544112884 69.723 > 9 10 Ga 0.72361500565391 0.53717421886814 0.43325544112884 69.723 > 10 11 Ga 0.77638499434609 0.03717421886814 0.43325544112884 69.723 > 11 12 Ga 0.77744694125159 0.27744694125159 0.22255305874841 69.723 > 12 13 Ga 0.93325544112884 0.72361500565391 0.96282578113186 69.723 > 13 14 Ga 0.93325544112884 0.77638499434609 0.46282578113186 69.723 > 14 15 Ga 0.96282578113186 0.93325544112884 0.72361500565391 69.723 > 15 16 Ga 0.96282578113186 0.56674455887116 0.22361500565391 69.723 > 16 17 Ga 0.03717421886814 0.43325544112884 0.77638499434609 69.723 > 17 18 Ga 0.03717421886814 0.06674455887116 0.27638499434609 69.723 > 18 19 Ga 0.06674455887116 0.22361500565391 0.53717421886814 69.723 > 19 20 Ga 0.06674455887116 0.27638499434609 0.03717421886814 69.723 > 20 21 Ga 0.22255305874841 0.72255305874841 0.77744694125159 69.723 > 21 22 Ga 0.22361500565391 0.96282578113186 0.56674455887116 69.723 > 22 23 Ga 0.27638499434609 0.46282578113186 0.56674455887116 69.723 > 23 24 Ga 0.27638499434609 0.03717421886814 0.06674455887116 69.723 > 24 25 Ga 0.27744694125159 0.22255305874841 0.77744694125159 69.723 > 25 26 Ga 0.27744694125159 0.27744694125159 0.27744694125159 69.723 > 26 27 Ga 0.43325544112884 0.72361500565391 0.53717421886814 69.723 > 27 28 Ga 0.46282578113186 0.93325544112884 0.77638499434609 69.723 > 28 29 Ga 0.53717421886814 0.43325544112884 0.72361500565391 69.723 > 29 30 Ga 0.56674455887116 0.22361500565391 0.96282578113186 69.723 > 30 31 Ga 0.77638499434609 0.46282578113186 0.93325544112884 69.723 > 31 32 Ga 0.77744694125159 0.22255305874841 0.72255305874841 69.723 > 32 *33 Ge 0.09898377703519 0.90101622296481 0.40101622296481 72.640 > 33 34 Ge 0.59898377703519 0.59898377703519 0.59898377703519 72.640 > 34 35 Ge 0.59898377703519 0.90101622296481 0.09898377703519 72.640 > 35 36 Ge 0.90101622296481 0.40101622296481 0.09898377703519 72.640 > 36 37 Ge 0.09898377703519 0.59898377703519 0.90101622296481 72.640 > 37 38 Ge 0.40101622296481 0.09898377703519 0.90101622296481 72.640 > 38 39 Ge 0.40101622296481 0.40101622296481 0.40101622296481 72.640 > 39 40 Ge 0.90101622296481 0.09898377703519 0.59898377703519 72.640 > 40 *41 S 0.42058995405295 0.57941004594705 0.07941004594705 32.065 > 41 42 S 0.57941004594705 0.07941004594705 0.42058995405295 32.065 > 42 43 S 0.92058995405295 0.92058995405295 0.92058995405295 32.065 > 43 44 S 0.92058995405295 0.57941004594705 0.42058995405295 32.065 > 44 45 S 0.07941004594705 0.42058995405295 0.57941004594705 32.065 > 45 46 S 0.07941004594705 0.07941004594705 0.07941004594705 32.065 > 46 *47 S 0.07982141308012 0.24330166441654 0.83455751408599 32.065 > 47 48 S 0.07982141308012 0.25669833558346 0.33455751408599 32.065 > 48 49 S 0.16544248591401 0.57982141308012 0.25669833558346 32.065 > 49 50 S 0.16544248591401 0.92017858691988 0.75669833558346 32.065 > 50 51 S 0.24330166441654 0.83455751408599 0.07982141308012 32.065 > 51 52 S 0.24330166441654 0.66544248591401 0.57982141308012 32.065 > 52 53 S 0.25669833558346 0.16544248591401 0.57982141308012 32.065 > 53 54 S 0.25669833558346 0.33455751408599 0.07982141308012 32.065 > 54 55 S 0.33455751408599 0.07982141308012 0.25669833558346 32.065 > 55 56 S 0.33455751408599 0.42017858691988 0.75669833558346 32.065 > 56 57 S 0.42017858691988 0.75669833558346 0.33455751408599 32.065 > 57 58 S 0.42017858691988 0.74330166441654 0.83455751408599 32.065 > 58 59 S 0.42058995405295 0.92058995405295 0.57941004594705 32.065 > 59 60 S 0.57941004594705 0.42058995405295 0.92058995405295 32.065 > 60 61 S 0.57982141308012 0.25669833558346 0.16544248591401 32.065 > 61 62 S 0.57982141308012 0.24330166441654 0.66544248591401 32.065 > 62 63 S 0.66544248591401 0.57982141308012 0.24330166441654 32.065 > 63 64 S 0.66544248591401 0.92017858691988 0.74330166441654 32.065 > 64 65 S 0.74330166441654 0.66544248591401 0.92017858691988 32.065 > 65 66 S 0.74330166441654 0.83455751408599 0.42017858691988 32.065 > 66 67 S 0.75669833558346 0.16544248591401 0.92017858691988 32.065 > 67 68 S 0.75669833558346 0.33455751408599 0.42017858691988 32.065 > 68 69 S 0.83455751408599 0.07982141308012 0.24330166441654 32.065 > 69 70 S 0.83455751408599 0.42017858691988 0.74330166441654 32.065 > 70 71 S 0.92017858691988 0.74330166441654 0.66544248591401 32.065 > 71 72 S 0.92017858691988 0.75669833558346 0.16544248591401 32.065 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.395598909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.395598909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.395598909999999 Atomic positions (fractional): *1 Ga 0.22255305874841 0.77744694125159 0.27744694125159 69.723 > 1 *2 Ga 0.22361500565391 0.53717421886814 0.06674455887116 69.723 > 2 3 Ga 0.43325544112884 0.77638499434609 0.03717421886814 69.723 > 3 4 Ga 0.46282578113186 0.56674455887116 0.27638499434609 69.723 > 4 5 Ga 0.53717421886814 0.06674455887116 0.22361500565391 69.723 > 5 6 Ga 0.56674455887116 0.27638499434609 0.46282578113186 69.723 > 6 7 Ga 0.72255305874841 0.72255305874841 0.72255305874841 69.723 > 7 8 Ga 0.72255305874841 0.77744694125159 0.22255305874841 69.723 > 8 9 Ga 0.72361500565391 0.96282578113186 0.93325544112884 69.723 > 9 10 Ga 0.72361500565391 0.53717421886814 0.43325544112884 69.723 > 10 11 Ga 0.77638499434609 0.03717421886814 0.43325544112884 69.723 > 11 12 Ga 0.77744694125159 0.27744694125159 0.22255305874841 69.723 > 12 13 Ga 0.93325544112884 0.72361500565391 0.96282578113186 69.723 > 13 14 Ga 0.93325544112884 0.77638499434609 0.46282578113186 69.723 > 14 15 Ga 0.96282578113186 0.93325544112884 0.72361500565391 69.723 > 15 16 Ga 0.96282578113186 0.56674455887116 0.22361500565391 69.723 > 16 17 Ga 0.03717421886814 0.43325544112884 0.77638499434609 69.723 > 17 18 Ga 0.03717421886814 0.06674455887116 0.27638499434609 69.723 > 18 19 Ga 0.06674455887116 0.22361500565391 0.53717421886814 69.723 > 19 20 Ga 0.06674455887116 0.27638499434609 0.03717421886814 69.723 > 20 21 Ga 0.22255305874841 0.72255305874841 0.77744694125159 69.723 > 21 22 Ga 0.22361500565391 0.96282578113186 0.56674455887116 69.723 > 22 23 Ga 0.27638499434609 0.46282578113186 0.56674455887116 69.723 > 23 24 Ga 0.27638499434609 0.03717421886814 0.06674455887116 69.723 > 24 25 Ga 0.27744694125159 0.22255305874841 0.77744694125159 69.723 > 25 26 Ga 0.27744694125159 0.27744694125159 0.27744694125159 69.723 > 26 27 Ga 0.43325544112884 0.72361500565391 0.53717421886814 69.723 > 27 28 Ga 0.46282578113186 0.93325544112884 0.77638499434609 69.723 > 28 29 Ga 0.53717421886814 0.43325544112884 0.72361500565391 69.723 > 29 30 Ga 0.56674455887116 0.22361500565391 0.96282578113186 69.723 > 30 31 Ga 0.77638499434609 0.46282578113186 0.93325544112884 69.723 > 31 32 Ga 0.77744694125159 0.22255305874841 0.72255305874841 69.723 > 32 *33 Ge 0.09898377703519 0.90101622296481 0.40101622296481 72.640 > 33 34 Ge 0.59898377703519 0.59898377703519 0.59898377703519 72.640 > 34 35 Ge 0.59898377703519 0.90101622296481 0.09898377703519 72.640 > 35 36 Ge 0.90101622296481 0.40101622296481 0.09898377703519 72.640 > 36 37 Ge 0.09898377703519 0.59898377703519 0.90101622296481 72.640 > 37 38 Ge 0.40101622296481 0.09898377703519 0.90101622296481 72.640 > 38 39 Ge 0.40101622296481 0.40101622296481 0.40101622296481 72.640 > 39 40 Ge 0.90101622296481 0.09898377703519 0.59898377703519 72.640 > 40 *41 S 0.42058995405295 0.57941004594705 0.07941004594705 32.065 > 41 42 S 0.57941004594705 0.07941004594705 0.42058995405295 32.065 > 42 43 S 0.92058995405295 0.92058995405295 0.92058995405295 32.065 > 43 44 S 0.92058995405295 0.57941004594705 0.42058995405295 32.065 > 44 45 S 0.07941004594705 0.42058995405295 0.57941004594705 32.065 > 45 46 S 0.07941004594705 0.07941004594705 0.07941004594705 32.065 > 46 *47 S 0.07982141308012 0.24330166441654 0.83455751408599 32.065 > 47 48 S 0.07982141308012 0.25669833558346 0.33455751408599 32.065 > 48 49 S 0.16544248591401 0.57982141308012 0.25669833558346 32.065 > 49 50 S 0.16544248591401 0.92017858691988 0.75669833558346 32.065 > 50 51 S 0.24330166441654 0.83455751408599 0.07982141308012 32.065 > 51 52 S 0.24330166441654 0.66544248591401 0.57982141308012 32.065 > 52 53 S 0.25669833558346 0.16544248591401 0.57982141308012 32.065 > 53 54 S 0.25669833558346 0.33455751408599 0.07982141308012 32.065 > 54 55 S 0.33455751408599 0.07982141308012 0.25669833558346 32.065 > 55 56 S 0.33455751408599 0.42017858691988 0.75669833558346 32.065 > 56 57 S 0.42017858691988 0.75669833558346 0.33455751408599 32.065 > 57 58 S 0.42017858691988 0.74330166441654 0.83455751408599 32.065 > 58 59 S 0.42058995405295 0.92058995405295 0.57941004594705 32.065 > 59 60 S 0.57941004594705 0.42058995405295 0.92058995405295 32.065 > 60 61 S 0.57982141308012 0.25669833558346 0.16544248591401 32.065 > 61 62 S 0.57982141308012 0.24330166441654 0.66544248591401 32.065 > 62 63 S 0.66544248591401 0.57982141308012 0.24330166441654 32.065 > 63 64 S 0.66544248591401 0.92017858691988 0.74330166441654 32.065 > 64 65 S 0.74330166441654 0.66544248591401 0.92017858691988 32.065 > 65 66 S 0.74330166441654 0.83455751408599 0.42017858691988 32.065 > 66 67 S 0.75669833558346 0.16544248591401 0.92017858691988 32.065 > 67 68 S 0.75669833558346 0.33455751408599 0.42017858691988 32.065 > 68 69 S 0.83455751408599 0.07982141308012 0.24330166441654 32.065 > 69 70 S 0.83455751408599 0.42017858691988 0.74330166441654 32.065 > 70 71 S 0.92017858691988 0.74330166441654 0.66544248591401 32.065 > 71 72 S 0.92017858691988 0.75669833558346 0.16544248591401 32.065 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.6354931 0.0000000 0.0000000 0.0000000 8.6354931 0.0000000 0.0000000 0.0000000 8.6354931 -------------------------- Born effective charges -------------------------- 1 Ga 2.5102911 0.2939997 -0.5383364 -0.5383364 2.5102911 -0.2939997 0.2939997 0.5383364 2.5102911 2 Ga 2.2331499 0.0326422 0.0166852 0.1988403 2.4691114 0.2545828 0.7214776 -0.2493929 2.2597952 3 Ga 2.2597952 0.7214776 0.2493929 0.0166852 2.2331499 -0.0326422 -0.2545828 -0.1988403 2.4691114 4 Ga 2.4691114 -0.2545828 0.1988403 0.2493929 2.2597952 -0.7214776 0.0326422 -0.0166852 2.2331499 5 Ga 2.4691114 0.2545828 0.1988403 -0.2493929 2.2597952 0.7214776 0.0326422 0.0166852 2.2331499 6 Ga 2.2597952 -0.7214776 0.2493929 -0.0166852 2.2331499 0.0326422 -0.2545828 0.1988403 2.4691114 7 Ga 2.5102911 -0.2939997 0.5383364 0.5383364 2.5102911 -0.2939997 -0.2939997 0.5383364 2.5102911 8 Ga 2.5102911 0.2939997 0.5383364 -0.5383364 2.5102911 0.2939997 -0.2939997 -0.5383364 2.5102911 9 Ga 2.2331499 -0.0326422 -0.0166852 -0.1988403 2.4691114 0.2545828 -0.7214776 -0.2493929 2.2597952 10 Ga 2.2331499 0.0326422 -0.0166852 0.1988403 2.4691114 -0.2545828 -0.7214776 0.2493929 2.2597952 11 Ga 2.2331499 -0.0326422 0.0166852 -0.1988403 2.4691114 -0.2545828 0.7214776 0.2493929 2.2597952 12 Ga 2.5102911 -0.2939997 -0.5383364 0.5383364 2.5102911 0.2939997 0.2939997 -0.5383364 2.5102911 13 Ga 2.2597952 -0.7214776 -0.2493929 -0.0166852 2.2331499 -0.0326422 0.2545828 -0.1988403 2.4691114 14 Ga 2.2597952 0.7214776 -0.2493929 0.0166852 2.2331499 0.0326422 0.2545828 0.1988403 2.4691114 15 Ga 2.4691114 0.2545828 -0.1988403 -0.2493929 2.2597952 -0.7214776 -0.0326422 -0.0166852 2.2331499 16 Ga 2.4691114 -0.2545828 -0.1988403 0.2493929 2.2597952 0.7214776 -0.0326422 0.0166852 2.2331499 17 Ga 2.4691114 -0.2545828 -0.1988403 0.2493929 2.2597952 0.7214776 -0.0326422 0.0166852 2.2331499 18 Ga 2.4691114 0.2545828 -0.1988403 -0.2493929 2.2597952 -0.7214776 -0.0326422 -0.0166852 2.2331499 19 Ga 2.2597952 0.7214776 -0.2493929 0.0166852 2.2331499 0.0326422 0.2545828 0.1988403 2.4691114 20 Ga 2.2597952 -0.7214776 -0.2493929 -0.0166852 2.2331499 -0.0326422 0.2545828 -0.1988403 2.4691114 21 Ga 2.5102911 -0.2939997 -0.5383364 0.5383364 2.5102911 0.2939997 0.2939997 -0.5383364 2.5102911 22 Ga 2.2331499 -0.0326422 0.0166852 -0.1988403 2.4691114 -0.2545828 0.7214776 0.2493929 2.2597952 23 Ga 2.2331499 0.0326422 -0.0166852 0.1988403 2.4691114 -0.2545828 -0.7214776 0.2493929 2.2597952 24 Ga 2.2331499 -0.0326422 -0.0166852 -0.1988403 2.4691114 0.2545828 -0.7214776 -0.2493929 2.2597952 25 Ga 2.5102911 0.2939997 0.5383364 -0.5383364 2.5102911 0.2939997 -0.2939997 -0.5383364 2.5102911 26 Ga 2.5102911 -0.2939997 0.5383364 0.5383364 2.5102911 -0.2939997 -0.2939997 0.5383364 2.5102911 27 Ga 2.2597952 -0.7214776 0.2493929 -0.0166852 2.2331499 0.0326422 -0.2545828 0.1988403 2.4691114 28 Ga 2.4691114 0.2545828 0.1988403 -0.2493929 2.2597952 0.7214776 0.0326422 0.0166852 2.2331499 29 Ga 2.4691114 -0.2545828 0.1988403 0.2493929 2.2597952 -0.7214776 0.0326422 -0.0166852 2.2331499 30 Ga 2.2597952 0.7214776 0.2493929 0.0166852 2.2331499 -0.0326422 -0.2545828 -0.1988403 2.4691114 31 Ga 2.2331499 0.0326422 0.0166852 0.1988403 2.4691114 0.2545828 0.7214776 -0.2493929 2.2597952 32 Ga 2.5102911 0.2939997 -0.5383364 -0.5383364 2.5102911 -0.2939997 0.2939997 0.5383364 2.5102911 33 Ge -0.1306115 0.0210185 0.0709997 0.0709997 -0.1306115 -0.0210185 0.0210185 -0.0709997 -0.1306115 34 Ge -0.1306115 -0.0210185 -0.0709997 -0.0709997 -0.1306115 -0.0210185 -0.0210185 -0.0709997 -0.1306115 35 Ge -0.1306115 0.0210185 -0.0709997 0.0709997 -0.1306115 0.0210185 -0.0210185 0.0709997 -0.1306115 36 Ge -0.1306115 -0.0210185 0.0709997 -0.0709997 -0.1306115 0.0210185 0.0210185 0.0709997 -0.1306115 37 Ge -0.1306115 -0.0210185 0.0709997 -0.0709997 -0.1306115 0.0210185 0.0210185 0.0709997 -0.1306115 38 Ge -0.1306115 0.0210185 -0.0709997 0.0709997 -0.1306115 0.0210185 -0.0210185 0.0709997 -0.1306115 39 Ge -0.1306115 -0.0210185 -0.0709997 -0.0709997 -0.1306115 -0.0210185 -0.0210185 -0.0709997 -0.1306115 40 Ge -0.1306115 0.0210185 0.0709997 0.0709997 -0.1306115 -0.0210185 0.0210185 -0.0709997 -0.1306115 41 S -2.1136759 -0.5358084 -0.5958082 -0.5958082 -2.1136759 0.5358084 -0.5358084 0.5958082 -2.1136759 42 S -2.1136759 0.5358084 -0.5958082 0.5958082 -2.1136759 -0.5358084 -0.5358084 -0.5958082 -2.1136759 43 S -2.1136759 0.5358084 0.5958082 0.5958082 -2.1136759 0.5358084 0.5358084 0.5958082 -2.1136759 44 S -2.1136759 -0.5358084 0.5958082 -0.5958082 -2.1136759 -0.5358084 0.5358084 -0.5958082 -2.1136759 45 S -2.1136759 -0.5358084 0.5958082 -0.5958082 -2.1136759 -0.5358084 0.5358084 -0.5958082 -2.1136759 46 S -2.1136759 0.5358084 0.5958082 0.5958082 -2.1136759 0.5358084 0.5358084 0.5958082 -2.1136759 47 S -2.3829289 0.6417647 0.3661255 0.6662935 -2.2156303 -0.2095703 0.3837269 0.0832948 -2.6295010 48 S -2.3829289 -0.6417647 0.3661255 -0.6662935 -2.2156303 0.2095703 0.3837269 -0.0832948 -2.6295010 49 S -2.6295010 -0.3837269 0.0832948 -0.3661255 -2.3829289 -0.6417647 -0.2095703 -0.6662935 -2.2156303 50 S -2.6295010 0.3837269 0.0832948 0.3661255 -2.3829289 0.6417647 -0.2095703 0.6662935 -2.2156303 51 S -2.2156303 -0.2095703 0.6662935 0.0832948 -2.6295010 0.3837269 0.6417647 0.3661255 -2.3829289 52 S -2.2156303 0.2095703 0.6662935 -0.0832948 -2.6295010 -0.3837269 0.6417647 -0.3661255 -2.3829289 53 S -2.2156303 -0.2095703 -0.6662935 0.0832948 -2.6295010 -0.3837269 -0.6417647 -0.3661255 -2.3829289 54 S -2.2156303 0.2095703 -0.6662935 -0.0832948 -2.6295010 0.3837269 -0.6417647 0.3661255 -2.3829289 55 S -2.6295010 0.3837269 -0.0832948 0.3661255 -2.3829289 -0.6417647 0.2095703 -0.6662935 -2.2156303 56 S -2.6295010 -0.3837269 -0.0832948 -0.3661255 -2.3829289 0.6417647 0.2095703 0.6662935 -2.2156303 57 S -2.3829289 0.6417647 -0.3661255 0.6662935 -2.2156303 0.2095703 -0.3837269 -0.0832948 -2.6295010 58 S -2.3829289 -0.6417647 -0.3661255 -0.6662935 -2.2156303 -0.2095703 -0.3837269 0.0832948 -2.6295010 59 S -2.1136759 0.5358084 -0.5958082 0.5958082 -2.1136759 -0.5358084 -0.5358084 -0.5958082 -2.1136759 60 S -2.1136759 -0.5358084 -0.5958082 -0.5958082 -2.1136759 0.5358084 -0.5358084 0.5958082 -2.1136759 61 S -2.3829289 -0.6417647 -0.3661255 -0.6662935 -2.2156303 -0.2095703 -0.3837269 0.0832948 -2.6295010 62 S -2.3829289 0.6417647 -0.3661255 0.6662935 -2.2156303 0.2095703 -0.3837269 -0.0832948 -2.6295010 63 S -2.6295010 -0.3837269 -0.0832948 -0.3661255 -2.3829289 0.6417647 0.2095703 0.6662935 -2.2156303 64 S -2.6295010 0.3837269 -0.0832948 0.3661255 -2.3829289 -0.6417647 0.2095703 -0.6662935 -2.2156303 65 S -2.2156303 0.2095703 -0.6662935 -0.0832948 -2.6295010 0.3837269 -0.6417647 0.3661255 -2.3829289 66 S -2.2156303 -0.2095703 -0.6662935 0.0832948 -2.6295010 -0.3837269 -0.6417647 -0.3661255 -2.3829289 67 S -2.2156303 -0.2095703 0.6662935 0.0832948 -2.6295010 0.3837269 0.6417647 0.3661255 -2.3829289 68 S -2.2156303 0.2095703 0.6662935 -0.0832948 -2.6295010 -0.3837269 0.6417647 -0.3661255 -2.3829289 69 S -2.6295010 0.3837269 0.0832948 0.3661255 -2.3829289 0.6417647 -0.2095703 0.6662935 -2.2156303 70 S -2.6295010 -0.3837269 0.0832948 -0.3661255 -2.3829289 -0.6417647 -0.2095703 -0.6662935 -2.2156303 71 S -2.3829289 -0.6417647 0.3661255 -0.6662935 -2.2156303 0.2095703 0.3837269 -0.0832948 -2.6295010 72 S -2.3829289 0.6417647 0.3661255 0.6662935 -2.2156303 -0.2095703 0.3837269 0.0832948 -2.6295010 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 134 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 14), data: (648, 32) @ (32, 14) |-- (148, 134), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.757 Solver_block: 200 / 400 - Time: 0.933 Solver_block: 300 / 400 - Time: 0.772 Solver_block: 400 / 400 - Time: 0.716 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.237 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 134 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 14), data: (648, 32) @ (32, 14) |-- (148, 134), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), 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 09:52:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:52:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.395598909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.395598909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.395598909999999 Atomic positions (fractional): 1 Ga 0.22255305874841 0.77744694125159 0.27744694125159 69.723 2 Ga 0.22361500565391 0.53717421886814 0.06674455887116 69.723 3 Ga 0.43325544112884 0.77638499434609 0.03717421886814 69.723 4 Ga 0.46282578113186 0.56674455887116 0.27638499434609 69.723 5 Ga 0.53717421886814 0.06674455887116 0.22361500565391 69.723 6 Ga 0.56674455887116 0.27638499434609 0.46282578113186 69.723 7 Ga 0.72255305874841 0.72255305874841 0.72255305874841 69.723 8 Ga 0.72255305874841 0.77744694125159 0.22255305874841 69.723 9 Ga 0.72361500565391 0.96282578113186 0.93325544112884 69.723 10 Ga 0.72361500565391 0.53717421886814 0.43325544112884 69.723 11 Ga 0.77638499434609 0.03717421886814 0.43325544112884 69.723 12 Ga 0.77744694125159 0.27744694125159 0.22255305874841 69.723 13 Ga 0.93325544112884 0.72361500565391 0.96282578113186 69.723 14 Ga 0.93325544112884 0.77638499434609 0.46282578113186 69.723 15 Ga 0.96282578113186 0.93325544112884 0.72361500565391 69.723 16 Ga 0.96282578113186 0.56674455887116 0.22361500565391 69.723 17 Ga 0.03717421886814 0.43325544112884 0.77638499434609 69.723 18 Ga 0.03717421886814 0.06674455887116 0.27638499434609 69.723 19 Ga 0.06674455887116 0.22361500565391 0.53717421886814 69.723 20 Ga 0.06674455887116 0.27638499434609 0.03717421886814 69.723 21 Ga 0.22255305874841 0.72255305874841 0.77744694125159 69.723 22 Ga 0.22361500565391 0.96282578113186 0.56674455887116 69.723 23 Ga 0.27638499434609 0.46282578113186 0.56674455887116 69.723 24 Ga 0.27638499434609 0.03717421886814 0.06674455887116 69.723 25 Ga 0.27744694125159 0.22255305874841 0.77744694125159 69.723 26 Ga 0.27744694125159 0.27744694125159 0.27744694125159 69.723 27 Ga 0.43325544112884 0.72361500565391 0.53717421886814 69.723 28 Ga 0.46282578113186 0.93325544112884 0.77638499434609 69.723 29 Ga 0.53717421886814 0.43325544112884 0.72361500565391 69.723 30 Ga 0.56674455887116 0.22361500565391 0.96282578113186 69.723 31 Ga 0.77638499434609 0.46282578113186 0.93325544112884 69.723 32 Ga 0.77744694125159 0.22255305874841 0.72255305874841 69.723 33 Ge 0.09898377703519 0.90101622296481 0.40101622296481 72.640 34 Ge 0.59898377703519 0.59898377703519 0.59898377703519 72.640 35 Ge 0.59898377703519 0.90101622296481 0.09898377703519 72.640 36 Ge 0.90101622296481 0.40101622296481 0.09898377703519 72.640 37 Ge 0.09898377703519 0.59898377703519 0.90101622296481 72.640 38 Ge 0.40101622296481 0.09898377703519 0.90101622296481 72.640 39 Ge 0.40101622296481 0.40101622296481 0.40101622296481 72.640 40 Ge 0.90101622296481 0.09898377703519 0.59898377703519 72.640 41 S 0.42058995405295 0.57941004594705 0.07941004594705 32.065 42 S 0.57941004594705 0.07941004594705 0.42058995405295 32.065 43 S 0.92058995405295 0.92058995405295 0.92058995405295 32.065 44 S 0.92058995405295 0.57941004594705 0.42058995405295 32.065 45 S 0.07941004594705 0.42058995405295 0.57941004594705 32.065 46 S 0.07941004594705 0.07941004594705 0.07941004594705 32.065 47 S 0.07982141308012 0.24330166441654 0.83455751408599 32.065 48 S 0.07982141308012 0.25669833558346 0.33455751408599 32.065 49 S 0.16544248591401 0.57982141308012 0.25669833558346 32.065 50 S 0.16544248591401 0.92017858691988 0.75669833558346 32.065 51 S 0.24330166441654 0.83455751408599 0.07982141308012 32.065 52 S 0.24330166441654 0.66544248591401 0.57982141308012 32.065 53 S 0.25669833558346 0.16544248591401 0.57982141308012 32.065 54 S 0.25669833558346 0.33455751408599 0.07982141308012 32.065 55 S 0.33455751408599 0.07982141308012 0.25669833558346 32.065 56 S 0.33455751408599 0.42017858691988 0.75669833558346 32.065 57 S 0.42017858691988 0.75669833558346 0.33455751408599 32.065 58 S 0.42017858691988 0.74330166441654 0.83455751408599 32.065 59 S 0.42058995405295 0.92058995405295 0.57941004594705 32.065 60 S 0.57941004594705 0.42058995405295 0.92058995405295 32.065 61 S 0.57982141308012 0.25669833558346 0.16544248591401 32.065 62 S 0.57982141308012 0.24330166441654 0.66544248591401 32.065 63 S 0.66544248591401 0.57982141308012 0.24330166441654 32.065 64 S 0.66544248591401 0.92017858691988 0.74330166441654 32.065 65 S 0.74330166441654 0.66544248591401 0.92017858691988 32.065 66 S 0.74330166441654 0.83455751408599 0.42017858691988 32.065 67 S 0.75669833558346 0.16544248591401 0.92017858691988 32.065 68 S 0.75669833558346 0.33455751408599 0.42017858691988 32.065 69 S 0.83455751408599 0.07982141308012 0.24330166441654 32.065 70 S 0.83455751408599 0.42017858691988 0.74330166441654 32.065 71 S 0.92017858691988 0.74330166441654 0.66544248591401 32.065 72 S 0.92017858691988 0.75669833558346 0.16544248591401 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.395598909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.395598909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.395598909999999 Atomic positions (fractional): 1 Ga 0.22255305874841 0.77744694125159 0.27744694125159 69.723 > 1 2 Ga 0.22361500565391 0.53717421886814 0.06674455887116 69.723 > 2 3 Ga 0.43325544112884 0.77638499434609 0.03717421886814 69.723 > 3 4 Ga 0.46282578113186 0.56674455887116 0.27638499434609 69.723 > 4 5 Ga 0.53717421886814 0.06674455887116 0.22361500565391 69.723 > 5 6 Ga 0.56674455887116 0.27638499434609 0.46282578113186 69.723 > 6 7 Ga 0.72255305874841 0.72255305874841 0.72255305874841 69.723 > 7 8 Ga 0.72255305874841 0.77744694125159 0.22255305874841 69.723 > 8 9 Ga 0.72361500565391 0.96282578113186 0.93325544112884 69.723 > 9 10 Ga 0.72361500565391 0.53717421886814 0.43325544112884 69.723 > 10 11 Ga 0.77638499434609 0.03717421886814 0.43325544112884 69.723 > 11 12 Ga 0.77744694125159 0.27744694125159 0.22255305874841 69.723 > 12 13 Ga 0.93325544112884 0.72361500565391 0.96282578113186 69.723 > 13 14 Ga 0.93325544112884 0.77638499434609 0.46282578113186 69.723 > 14 15 Ga 0.96282578113186 0.93325544112884 0.72361500565391 69.723 > 15 16 Ga 0.96282578113186 0.56674455887116 0.22361500565391 69.723 > 16 17 Ga 0.03717421886814 0.43325544112884 0.77638499434609 69.723 > 17 18 Ga 0.03717421886814 0.06674455887116 0.27638499434609 69.723 > 18 19 Ga 0.06674455887116 0.22361500565391 0.53717421886814 69.723 > 19 20 Ga 0.06674455887116 0.27638499434609 0.03717421886814 69.723 > 20 21 Ga 0.22255305874841 0.72255305874841 0.77744694125159 69.723 > 21 22 Ga 0.22361500565391 0.96282578113186 0.56674455887116 69.723 > 22 23 Ga 0.27638499434609 0.46282578113186 0.56674455887116 69.723 > 23 24 Ga 0.27638499434609 0.03717421886814 0.06674455887116 69.723 > 24 25 Ga 0.27744694125159 0.22255305874841 0.77744694125159 69.723 > 25 26 Ga 0.27744694125159 0.27744694125159 0.27744694125159 69.723 > 26 27 Ga 0.43325544112884 0.72361500565391 0.53717421886814 69.723 > 27 28 Ga 0.46282578113186 0.93325544112884 0.77638499434609 69.723 > 28 29 Ga 0.53717421886814 0.43325544112884 0.72361500565391 69.723 > 29 30 Ga 0.56674455887116 0.22361500565391 0.96282578113186 69.723 > 30 31 Ga 0.77638499434609 0.46282578113186 0.93325544112884 69.723 > 31 32 Ga 0.77744694125159 0.22255305874841 0.72255305874841 69.723 > 32 33 Ge 0.09898377703519 0.90101622296481 0.40101622296481 72.640 > 33 34 Ge 0.59898377703519 0.59898377703519 0.59898377703519 72.640 > 34 35 Ge 0.59898377703519 0.90101622296481 0.09898377703519 72.640 > 35 36 Ge 0.90101622296481 0.40101622296481 0.09898377703519 72.640 > 36 37 Ge 0.09898377703519 0.59898377703519 0.90101622296481 72.640 > 37 38 Ge 0.40101622296481 0.09898377703519 0.90101622296481 72.640 > 38 39 Ge 0.40101622296481 0.40101622296481 0.40101622296481 72.640 > 39 40 Ge 0.90101622296481 0.09898377703519 0.59898377703519 72.640 > 40 41 S 0.42058995405295 0.57941004594705 0.07941004594705 32.065 > 41 42 S 0.57941004594705 0.07941004594705 0.42058995405295 32.065 > 42 43 S 0.92058995405295 0.92058995405295 0.92058995405295 32.065 > 43 44 S 0.92058995405295 0.57941004594705 0.42058995405295 32.065 > 44 45 S 0.07941004594705 0.42058995405295 0.57941004594705 32.065 > 45 46 S 0.07941004594705 0.07941004594705 0.07941004594705 32.065 > 46 47 S 0.07982141308012 0.24330166441654 0.83455751408599 32.065 > 47 48 S 0.07982141308012 0.25669833558346 0.33455751408599 32.065 > 48 49 S 0.16544248591401 0.57982141308012 0.25669833558346 32.065 > 49 50 S 0.16544248591401 0.92017858691988 0.75669833558346 32.065 > 50 51 S 0.24330166441654 0.83455751408599 0.07982141308012 32.065 > 51 52 S 0.24330166441654 0.66544248591401 0.57982141308012 32.065 > 52 53 S 0.25669833558346 0.16544248591401 0.57982141308012 32.065 > 53 54 S 0.25669833558346 0.33455751408599 0.07982141308012 32.065 > 54 55 S 0.33455751408599 0.07982141308012 0.25669833558346 32.065 > 55 56 S 0.33455751408599 0.42017858691988 0.75669833558346 32.065 > 56 57 S 0.42017858691988 0.75669833558346 0.33455751408599 32.065 > 57 58 S 0.42017858691988 0.74330166441654 0.83455751408599 32.065 > 58 59 S 0.42058995405295 0.92058995405295 0.57941004594705 32.065 > 59 60 S 0.57941004594705 0.42058995405295 0.92058995405295 32.065 > 60 61 S 0.57982141308012 0.25669833558346 0.16544248591401 32.065 > 61 62 S 0.57982141308012 0.24330166441654 0.66544248591401 32.065 > 62 63 S 0.66544248591401 0.57982141308012 0.24330166441654 32.065 > 63 64 S 0.66544248591401 0.92017858691988 0.74330166441654 32.065 > 64 65 S 0.74330166441654 0.66544248591401 0.92017858691988 32.065 > 65 66 S 0.74330166441654 0.83455751408599 0.42017858691988 32.065 > 66 67 S 0.75669833558346 0.16544248591401 0.92017858691988 32.065 > 67 68 S 0.75669833558346 0.33455751408599 0.42017858691988 32.065 > 68 69 S 0.83455751408599 0.07982141308012 0.24330166441654 32.065 > 69 70 S 0.83455751408599 0.42017858691988 0.74330166441654 32.065 > 70 71 S 0.92017858691988 0.74330166441654 0.66544248591401 32.065 > 71 72 S 0.92017858691988 0.75669833558346 0.16544248591401 32.065 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.6354931 0.0000000 0.0000000 0.0000000 8.6354931 0.0000000 0.0000000 0.0000000 8.6354931 -------------------------- Born effective charges -------------------------- 1 Ga 2.5102911 0.2939997 -0.5383364 -0.5383364 2.5102911 -0.2939997 0.2939997 0.5383364 2.5102911 2 Ga 2.2331499 0.0326422 0.0166852 0.1988403 2.4691114 0.2545828 0.7214776 -0.2493929 2.2597952 3 Ga 2.2597952 0.7214776 0.2493929 0.0166852 2.2331499 -0.0326422 -0.2545828 -0.1988403 2.4691114 4 Ga 2.4691114 -0.2545828 0.1988403 0.2493929 2.2597952 -0.7214776 0.0326422 -0.0166852 2.2331499 5 Ga 2.4691114 0.2545828 0.1988403 -0.2493929 2.2597952 0.7214776 0.0326422 0.0166852 2.2331499 6 Ga 2.2597952 -0.7214776 0.2493929 -0.0166852 2.2331499 0.0326422 -0.2545828 0.1988403 2.4691114 7 Ga 2.5102911 -0.2939997 0.5383364 0.5383364 2.5102911 -0.2939997 -0.2939997 0.5383364 2.5102911 8 Ga 2.5102911 0.2939997 0.5383364 -0.5383364 2.5102911 0.2939997 -0.2939997 -0.5383364 2.5102911 9 Ga 2.2331499 -0.0326422 -0.0166852 -0.1988403 2.4691114 0.2545828 -0.7214776 -0.2493929 2.2597952 10 Ga 2.2331499 0.0326422 -0.0166852 0.1988403 2.4691114 -0.2545828 -0.7214776 0.2493929 2.2597952 11 Ga 2.2331499 -0.0326422 0.0166852 -0.1988403 2.4691114 -0.2545828 0.7214776 0.2493929 2.2597952 12 Ga 2.5102911 -0.2939997 -0.5383364 0.5383364 2.5102911 0.2939997 0.2939997 -0.5383364 2.5102911 13 Ga 2.2597952 -0.7214776 -0.2493929 -0.0166852 2.2331499 -0.0326422 0.2545828 -0.1988403 2.4691114 14 Ga 2.2597952 0.7214776 -0.2493929 0.0166852 2.2331499 0.0326422 0.2545828 0.1988403 2.4691114 15 Ga 2.4691114 0.2545828 -0.1988403 -0.2493929 2.2597952 -0.7214776 -0.0326422 -0.0166852 2.2331499 16 Ga 2.4691114 -0.2545828 -0.1988403 0.2493929 2.2597952 0.7214776 -0.0326422 0.0166852 2.2331499 17 Ga 2.4691114 -0.2545828 -0.1988403 0.2493929 2.2597952 0.7214776 -0.0326422 0.0166852 2.2331499 18 Ga 2.4691114 0.2545828 -0.1988403 -0.2493929 2.2597952 -0.7214776 -0.0326422 -0.0166852 2.2331499 19 Ga 2.2597952 0.7214776 -0.2493929 0.0166852 2.2331499 0.0326422 0.2545828 0.1988403 2.4691114 20 Ga 2.2597952 -0.7214776 -0.2493929 -0.0166852 2.2331499 -0.0326422 0.2545828 -0.1988403 2.4691114 21 Ga 2.5102911 -0.2939997 -0.5383364 0.5383364 2.5102911 0.2939997 0.2939997 -0.5383364 2.5102911 22 Ga 2.2331499 -0.0326422 0.0166852 -0.1988403 2.4691114 -0.2545828 0.7214776 0.2493929 2.2597952 23 Ga 2.2331499 0.0326422 -0.0166852 0.1988403 2.4691114 -0.2545828 -0.7214776 0.2493929 2.2597952 24 Ga 2.2331499 -0.0326422 -0.0166852 -0.1988403 2.4691114 0.2545828 -0.7214776 -0.2493929 2.2597952 25 Ga 2.5102911 0.2939997 0.5383364 -0.5383364 2.5102911 0.2939997 -0.2939997 -0.5383364 2.5102911 26 Ga 2.5102911 -0.2939997 0.5383364 0.5383364 2.5102911 -0.2939997 -0.2939997 0.5383364 2.5102911 27 Ga 2.2597952 -0.7214776 0.2493929 -0.0166852 2.2331499 0.0326422 -0.2545828 0.1988403 2.4691114 28 Ga 2.4691114 0.2545828 0.1988403 -0.2493929 2.2597952 0.7214776 0.0326422 0.0166852 2.2331499 29 Ga 2.4691114 -0.2545828 0.1988403 0.2493929 2.2597952 -0.7214776 0.0326422 -0.0166852 2.2331499 30 Ga 2.2597952 0.7214776 0.2493929 0.0166852 2.2331499 -0.0326422 -0.2545828 -0.1988403 2.4691114 31 Ga 2.2331499 0.0326422 0.0166852 0.1988403 2.4691114 0.2545828 0.7214776 -0.2493929 2.2597952 32 Ga 2.5102911 0.2939997 -0.5383364 -0.5383364 2.5102911 -0.2939997 0.2939997 0.5383364 2.5102911 33 Ge -0.1306115 0.0210185 0.0709997 0.0709997 -0.1306115 -0.0210185 0.0210185 -0.0709997 -0.1306115 34 Ge -0.1306115 -0.0210185 -0.0709997 -0.0709997 -0.1306115 -0.0210185 -0.0210185 -0.0709997 -0.1306115 35 Ge -0.1306115 0.0210185 -0.0709997 0.0709997 -0.1306115 0.0210185 -0.0210185 0.0709997 -0.1306115 36 Ge -0.1306115 -0.0210185 0.0709997 -0.0709997 -0.1306115 0.0210185 0.0210185 0.0709997 -0.1306115 37 Ge -0.1306115 -0.0210185 0.0709997 -0.0709997 -0.1306115 0.0210185 0.0210185 0.0709997 -0.1306115 38 Ge -0.1306115 0.0210185 -0.0709997 0.0709997 -0.1306115 0.0210185 -0.0210185 0.0709997 -0.1306115 39 Ge -0.1306115 -0.0210185 -0.0709997 -0.0709997 -0.1306115 -0.0210185 -0.0210185 -0.0709997 -0.1306115 40 Ge -0.1306115 0.0210185 0.0709997 0.0709997 -0.1306115 -0.0210185 0.0210185 -0.0709997 -0.1306115 41 S -2.1136759 -0.5358084 -0.5958082 -0.5958082 -2.1136759 0.5358084 -0.5358084 0.5958082 -2.1136759 42 S -2.1136759 0.5358084 -0.5958082 0.5958082 -2.1136759 -0.5358084 -0.5358084 -0.5958082 -2.1136759 43 S -2.1136759 0.5358084 0.5958082 0.5958082 -2.1136759 0.5358084 0.5358084 0.5958082 -2.1136759 44 S -2.1136759 -0.5358084 0.5958082 -0.5958082 -2.1136759 -0.5358084 0.5358084 -0.5958082 -2.1136759 45 S -2.1136759 -0.5358084 0.5958082 -0.5958082 -2.1136759 -0.5358084 0.5358084 -0.5958082 -2.1136759 46 S -2.1136759 0.5358084 0.5958082 0.5958082 -2.1136759 0.5358084 0.5358084 0.5958082 -2.1136759 47 S -2.3829289 0.6417647 0.3661255 0.6662935 -2.2156303 -0.2095703 0.3837269 0.0832948 -2.6295010 48 S -2.3829289 -0.6417647 0.3661255 -0.6662935 -2.2156303 0.2095703 0.3837269 -0.0832948 -2.6295010 49 S -2.6295010 -0.3837269 0.0832948 -0.3661255 -2.3829289 -0.6417647 -0.2095703 -0.6662935 -2.2156303 50 S -2.6295010 0.3837269 0.0832948 0.3661255 -2.3829289 0.6417647 -0.2095703 0.6662935 -2.2156303 51 S -2.2156303 -0.2095703 0.6662935 0.0832948 -2.6295010 0.3837269 0.6417647 0.3661255 -2.3829289 52 S -2.2156303 0.2095703 0.6662935 -0.0832948 -2.6295010 -0.3837269 0.6417647 -0.3661255 -2.3829289 53 S -2.2156303 -0.2095703 -0.6662935 0.0832948 -2.6295010 -0.3837269 -0.6417647 -0.3661255 -2.3829289 54 S -2.2156303 0.2095703 -0.6662935 -0.0832948 -2.6295010 0.3837269 -0.6417647 0.3661255 -2.3829289 55 S -2.6295010 0.3837269 -0.0832948 0.3661255 -2.3829289 -0.6417647 0.2095703 -0.6662935 -2.2156303 56 S -2.6295010 -0.3837269 -0.0832948 -0.3661255 -2.3829289 0.6417647 0.2095703 0.6662935 -2.2156303 57 S -2.3829289 0.6417647 -0.3661255 0.6662935 -2.2156303 0.2095703 -0.3837269 -0.0832948 -2.6295010 58 S -2.3829289 -0.6417647 -0.3661255 -0.6662935 -2.2156303 -0.2095703 -0.3837269 0.0832948 -2.6295010 59 S -2.1136759 0.5358084 -0.5958082 0.5958082 -2.1136759 -0.5358084 -0.5358084 -0.5958082 -2.1136759 60 S -2.1136759 -0.5358084 -0.5958082 -0.5958082 -2.1136759 0.5358084 -0.5358084 0.5958082 -2.1136759 61 S -2.3829289 -0.6417647 -0.3661255 -0.6662935 -2.2156303 -0.2095703 -0.3837269 0.0832948 -2.6295010 62 S -2.3829289 0.6417647 -0.3661255 0.6662935 -2.2156303 0.2095703 -0.3837269 -0.0832948 -2.6295010 63 S -2.6295010 -0.3837269 -0.0832948 -0.3661255 -2.3829289 0.6417647 0.2095703 0.6662935 -2.2156303 64 S -2.6295010 0.3837269 -0.0832948 0.3661255 -2.3829289 -0.6417647 0.2095703 -0.6662935 -2.2156303 65 S -2.2156303 0.2095703 -0.6662935 -0.0832948 -2.6295010 0.3837269 -0.6417647 0.3661255 -2.3829289 66 S -2.2156303 -0.2095703 -0.6662935 0.0832948 -2.6295010 -0.3837269 -0.6417647 -0.3661255 -2.3829289 67 S -2.2156303 -0.2095703 0.6662935 0.0832948 -2.6295010 0.3837269 0.6417647 0.3661255 -2.3829289 68 S -2.2156303 0.2095703 0.6662935 -0.0832948 -2.6295010 -0.3837269 0.6417647 -0.3661255 -2.3829289 69 S -2.6295010 0.3837269 0.0832948 0.3661255 -2.3829289 0.6417647 -0.2095703 0.6662935 -2.2156303 70 S -2.6295010 -0.3837269 0.0832948 -0.3661255 -2.3829289 -0.6417647 -0.2095703 -0.6662935 -2.2156303 71 S -2.3829289 -0.6417647 0.3661255 -0.6662935 -2.2156303 0.2095703 0.3837269 -0.0832948 -2.6295010 72 S -2.3829289 0.6417647 0.3661255 0.6662935 -2.2156303 -0.2095703 0.3837269 0.0832948 -2.6295010 ---------------------------------------------------------------------------- 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] Computing fc3[ 2, 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] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 47, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 09:53:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:53:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.395598909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.395598909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.395598909999999 Atomic positions (fractional): 1 Ga 0.22255305874841 0.77744694125159 0.27744694125159 69.723 2 Ga 0.22361500565391 0.53717421886814 0.06674455887116 69.723 3 Ga 0.43325544112884 0.77638499434609 0.03717421886814 69.723 4 Ga 0.46282578113186 0.56674455887116 0.27638499434609 69.723 5 Ga 0.53717421886814 0.06674455887116 0.22361500565391 69.723 6 Ga 0.56674455887116 0.27638499434609 0.46282578113186 69.723 7 Ga 0.72255305874841 0.72255305874841 0.72255305874841 69.723 8 Ga 0.72255305874841 0.77744694125159 0.22255305874841 69.723 9 Ga 0.72361500565391 0.96282578113186 0.93325544112884 69.723 10 Ga 0.72361500565391 0.53717421886814 0.43325544112884 69.723 11 Ga 0.77638499434609 0.03717421886814 0.43325544112884 69.723 12 Ga 0.77744694125159 0.27744694125159 0.22255305874841 69.723 13 Ga 0.93325544112884 0.72361500565391 0.96282578113186 69.723 14 Ga 0.93325544112884 0.77638499434609 0.46282578113186 69.723 15 Ga 0.96282578113186 0.93325544112884 0.72361500565391 69.723 16 Ga 0.96282578113186 0.56674455887116 0.22361500565391 69.723 17 Ga 0.03717421886814 0.43325544112884 0.77638499434609 69.723 18 Ga 0.03717421886814 0.06674455887116 0.27638499434609 69.723 19 Ga 0.06674455887116 0.22361500565391 0.53717421886814 69.723 20 Ga 0.06674455887116 0.27638499434609 0.03717421886814 69.723 21 Ga 0.22255305874841 0.72255305874841 0.77744694125159 69.723 22 Ga 0.22361500565391 0.96282578113186 0.56674455887116 69.723 23 Ga 0.27638499434609 0.46282578113186 0.56674455887116 69.723 24 Ga 0.27638499434609 0.03717421886814 0.06674455887116 69.723 25 Ga 0.27744694125159 0.22255305874841 0.77744694125159 69.723 26 Ga 0.27744694125159 0.27744694125159 0.27744694125159 69.723 27 Ga 0.43325544112884 0.72361500565391 0.53717421886814 69.723 28 Ga 0.46282578113186 0.93325544112884 0.77638499434609 69.723 29 Ga 0.53717421886814 0.43325544112884 0.72361500565391 69.723 30 Ga 0.56674455887116 0.22361500565391 0.96282578113186 69.723 31 Ga 0.77638499434609 0.46282578113186 0.93325544112884 69.723 32 Ga 0.77744694125159 0.22255305874841 0.72255305874841 69.723 33 Ge 0.09898377703519 0.90101622296481 0.40101622296481 72.640 34 Ge 0.59898377703519 0.59898377703519 0.59898377703519 72.640 35 Ge 0.59898377703519 0.90101622296481 0.09898377703519 72.640 36 Ge 0.90101622296481 0.40101622296481 0.09898377703519 72.640 37 Ge 0.09898377703519 0.59898377703519 0.90101622296481 72.640 38 Ge 0.40101622296481 0.09898377703519 0.90101622296481 72.640 39 Ge 0.40101622296481 0.40101622296481 0.40101622296481 72.640 40 Ge 0.90101622296481 0.09898377703519 0.59898377703519 72.640 41 S 0.42058995405295 0.57941004594705 0.07941004594705 32.065 42 S 0.57941004594705 0.07941004594705 0.42058995405295 32.065 43 S 0.92058995405295 0.92058995405295 0.92058995405295 32.065 44 S 0.92058995405295 0.57941004594705 0.42058995405295 32.065 45 S 0.07941004594705 0.42058995405295 0.57941004594705 32.065 46 S 0.07941004594705 0.07941004594705 0.07941004594705 32.065 47 S 0.07982141308012 0.24330166441654 0.83455751408599 32.065 48 S 0.07982141308012 0.25669833558346 0.33455751408599 32.065 49 S 0.16544248591401 0.57982141308012 0.25669833558346 32.065 50 S 0.16544248591401 0.92017858691988 0.75669833558346 32.065 51 S 0.24330166441654 0.83455751408599 0.07982141308012 32.065 52 S 0.24330166441654 0.66544248591401 0.57982141308012 32.065 53 S 0.25669833558346 0.16544248591401 0.57982141308012 32.065 54 S 0.25669833558346 0.33455751408599 0.07982141308012 32.065 55 S 0.33455751408599 0.07982141308012 0.25669833558346 32.065 56 S 0.33455751408599 0.42017858691988 0.75669833558346 32.065 57 S 0.42017858691988 0.75669833558346 0.33455751408599 32.065 58 S 0.42017858691988 0.74330166441654 0.83455751408599 32.065 59 S 0.42058995405295 0.92058995405295 0.57941004594705 32.065 60 S 0.57941004594705 0.42058995405295 0.92058995405295 32.065 61 S 0.57982141308012 0.25669833558346 0.16544248591401 32.065 62 S 0.57982141308012 0.24330166441654 0.66544248591401 32.065 63 S 0.66544248591401 0.57982141308012 0.24330166441654 32.065 64 S 0.66544248591401 0.92017858691988 0.74330166441654 32.065 65 S 0.74330166441654 0.66544248591401 0.92017858691988 32.065 66 S 0.74330166441654 0.83455751408599 0.42017858691988 32.065 67 S 0.75669833558346 0.16544248591401 0.92017858691988 32.065 68 S 0.75669833558346 0.33455751408599 0.42017858691988 32.065 69 S 0.83455751408599 0.07982141308012 0.24330166441654 32.065 70 S 0.83455751408599 0.42017858691988 0.74330166441654 32.065 71 S 0.92017858691988 0.74330166441654 0.66544248591401 32.065 72 S 0.92017858691988 0.75669833558346 0.16544248591401 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.395598909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.395598909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.395598909999999 Atomic positions (fractional): 1 Ga 0.22255305874841 0.77744694125159 0.27744694125159 69.723 > 1 2 Ga 0.22361500565391 0.53717421886814 0.06674455887116 69.723 > 2 3 Ga 0.43325544112884 0.77638499434609 0.03717421886814 69.723 > 3 4 Ga 0.46282578113186 0.56674455887116 0.27638499434609 69.723 > 4 5 Ga 0.53717421886814 0.06674455887116 0.22361500565391 69.723 > 5 6 Ga 0.56674455887116 0.27638499434609 0.46282578113186 69.723 > 6 7 Ga 0.72255305874841 0.72255305874841 0.72255305874841 69.723 > 7 8 Ga 0.72255305874841 0.77744694125159 0.22255305874841 69.723 > 8 9 Ga 0.72361500565391 0.96282578113186 0.93325544112884 69.723 > 9 10 Ga 0.72361500565391 0.53717421886814 0.43325544112884 69.723 > 10 11 Ga 0.77638499434609 0.03717421886814 0.43325544112884 69.723 > 11 12 Ga 0.77744694125159 0.27744694125159 0.22255305874841 69.723 > 12 13 Ga 0.93325544112884 0.72361500565391 0.96282578113186 69.723 > 13 14 Ga 0.93325544112884 0.77638499434609 0.46282578113186 69.723 > 14 15 Ga 0.96282578113186 0.93325544112884 0.72361500565391 69.723 > 15 16 Ga 0.96282578113186 0.56674455887116 0.22361500565391 69.723 > 16 17 Ga 0.03717421886814 0.43325544112884 0.77638499434609 69.723 > 17 18 Ga 0.03717421886814 0.06674455887116 0.27638499434609 69.723 > 18 19 Ga 0.06674455887116 0.22361500565391 0.53717421886814 69.723 > 19 20 Ga 0.06674455887116 0.27638499434609 0.03717421886814 69.723 > 20 21 Ga 0.22255305874841 0.72255305874841 0.77744694125159 69.723 > 21 22 Ga 0.22361500565391 0.96282578113186 0.56674455887116 69.723 > 22 23 Ga 0.27638499434609 0.46282578113186 0.56674455887116 69.723 > 23 24 Ga 0.27638499434609 0.03717421886814 0.06674455887116 69.723 > 24 25 Ga 0.27744694125159 0.22255305874841 0.77744694125159 69.723 > 25 26 Ga 0.27744694125159 0.27744694125159 0.27744694125159 69.723 > 26 27 Ga 0.43325544112884 0.72361500565391 0.53717421886814 69.723 > 27 28 Ga 0.46282578113186 0.93325544112884 0.77638499434609 69.723 > 28 29 Ga 0.53717421886814 0.43325544112884 0.72361500565391 69.723 > 29 30 Ga 0.56674455887116 0.22361500565391 0.96282578113186 69.723 > 30 31 Ga 0.77638499434609 0.46282578113186 0.93325544112884 69.723 > 31 32 Ga 0.77744694125159 0.22255305874841 0.72255305874841 69.723 > 32 33 Ge 0.09898377703519 0.90101622296481 0.40101622296481 72.640 > 33 34 Ge 0.59898377703519 0.59898377703519 0.59898377703519 72.640 > 34 35 Ge 0.59898377703519 0.90101622296481 0.09898377703519 72.640 > 35 36 Ge 0.90101622296481 0.40101622296481 0.09898377703519 72.640 > 36 37 Ge 0.09898377703519 0.59898377703519 0.90101622296481 72.640 > 37 38 Ge 0.40101622296481 0.09898377703519 0.90101622296481 72.640 > 38 39 Ge 0.40101622296481 0.40101622296481 0.40101622296481 72.640 > 39 40 Ge 0.90101622296481 0.09898377703519 0.59898377703519 72.640 > 40 41 S 0.42058995405295 0.57941004594705 0.07941004594705 32.065 > 41 42 S 0.57941004594705 0.07941004594705 0.42058995405295 32.065 > 42 43 S 0.92058995405295 0.92058995405295 0.92058995405295 32.065 > 43 44 S 0.92058995405295 0.57941004594705 0.42058995405295 32.065 > 44 45 S 0.07941004594705 0.42058995405295 0.57941004594705 32.065 > 45 46 S 0.07941004594705 0.07941004594705 0.07941004594705 32.065 > 46 47 S 0.07982141308012 0.24330166441654 0.83455751408599 32.065 > 47 48 S 0.07982141308012 0.25669833558346 0.33455751408599 32.065 > 48 49 S 0.16544248591401 0.57982141308012 0.25669833558346 32.065 > 49 50 S 0.16544248591401 0.92017858691988 0.75669833558346 32.065 > 50 51 S 0.24330166441654 0.83455751408599 0.07982141308012 32.065 > 51 52 S 0.24330166441654 0.66544248591401 0.57982141308012 32.065 > 52 53 S 0.25669833558346 0.16544248591401 0.57982141308012 32.065 > 53 54 S 0.25669833558346 0.33455751408599 0.07982141308012 32.065 > 54 55 S 0.33455751408599 0.07982141308012 0.25669833558346 32.065 > 55 56 S 0.33455751408599 0.42017858691988 0.75669833558346 32.065 > 56 57 S 0.42017858691988 0.75669833558346 0.33455751408599 32.065 > 57 58 S 0.42017858691988 0.74330166441654 0.83455751408599 32.065 > 58 59 S 0.42058995405295 0.92058995405295 0.57941004594705 32.065 > 59 60 S 0.57941004594705 0.42058995405295 0.92058995405295 32.065 > 60 61 S 0.57982141308012 0.25669833558346 0.16544248591401 32.065 > 61 62 S 0.57982141308012 0.24330166441654 0.66544248591401 32.065 > 62 63 S 0.66544248591401 0.57982141308012 0.24330166441654 32.065 > 63 64 S 0.66544248591401 0.92017858691988 0.74330166441654 32.065 > 64 65 S 0.74330166441654 0.66544248591401 0.92017858691988 32.065 > 65 66 S 0.74330166441654 0.83455751408599 0.42017858691988 32.065 > 66 67 S 0.75669833558346 0.16544248591401 0.92017858691988 32.065 > 67 68 S 0.75669833558346 0.33455751408599 0.42017858691988 32.065 > 68 69 S 0.83455751408599 0.07982141308012 0.24330166441654 32.065 > 69 70 S 0.83455751408599 0.42017858691988 0.74330166441654 32.065 > 70 71 S 0.92017858691988 0.74330166441654 0.66544248591401 32.065 > 71 72 S 0.92017858691988 0.75669833558346 0.16544248591401 32.065 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.6354931 0.0000000 0.0000000 0.0000000 8.6354931 0.0000000 0.0000000 0.0000000 8.6354931 -------------------------- Born effective charges -------------------------- 1 Ga 2.5102911 0.2939997 -0.5383364 -0.5383364 2.5102911 -0.2939997 0.2939997 0.5383364 2.5102911 2 Ga 2.2331499 0.0326422 0.0166852 0.1988403 2.4691114 0.2545828 0.7214776 -0.2493929 2.2597952 3 Ga 2.2597952 0.7214776 0.2493929 0.0166852 2.2331499 -0.0326422 -0.2545828 -0.1988403 2.4691114 4 Ga 2.4691114 -0.2545828 0.1988403 0.2493929 2.2597952 -0.7214776 0.0326422 -0.0166852 2.2331499 5 Ga 2.4691114 0.2545828 0.1988403 -0.2493929 2.2597952 0.7214776 0.0326422 0.0166852 2.2331499 6 Ga 2.2597952 -0.7214776 0.2493929 -0.0166852 2.2331499 0.0326422 -0.2545828 0.1988403 2.4691114 7 Ga 2.5102911 -0.2939997 0.5383364 0.5383364 2.5102911 -0.2939997 -0.2939997 0.5383364 2.5102911 8 Ga 2.5102911 0.2939997 0.5383364 -0.5383364 2.5102911 0.2939997 -0.2939997 -0.5383364 2.5102911 9 Ga 2.2331499 -0.0326422 -0.0166852 -0.1988403 2.4691114 0.2545828 -0.7214776 -0.2493929 2.2597952 10 Ga 2.2331499 0.0326422 -0.0166852 0.1988403 2.4691114 -0.2545828 -0.7214776 0.2493929 2.2597952 11 Ga 2.2331499 -0.0326422 0.0166852 -0.1988403 2.4691114 -0.2545828 0.7214776 0.2493929 2.2597952 12 Ga 2.5102911 -0.2939997 -0.5383364 0.5383364 2.5102911 0.2939997 0.2939997 -0.5383364 2.5102911 13 Ga 2.2597952 -0.7214776 -0.2493929 -0.0166852 2.2331499 -0.0326422 0.2545828 -0.1988403 2.4691114 14 Ga 2.2597952 0.7214776 -0.2493929 0.0166852 2.2331499 0.0326422 0.2545828 0.1988403 2.4691114 15 Ga 2.4691114 0.2545828 -0.1988403 -0.2493929 2.2597952 -0.7214776 -0.0326422 -0.0166852 2.2331499 16 Ga 2.4691114 -0.2545828 -0.1988403 0.2493929 2.2597952 0.7214776 -0.0326422 0.0166852 2.2331499 17 Ga 2.4691114 -0.2545828 -0.1988403 0.2493929 2.2597952 0.7214776 -0.0326422 0.0166852 2.2331499 18 Ga 2.4691114 0.2545828 -0.1988403 -0.2493929 2.2597952 -0.7214776 -0.0326422 -0.0166852 2.2331499 19 Ga 2.2597952 0.7214776 -0.2493929 0.0166852 2.2331499 0.0326422 0.2545828 0.1988403 2.4691114 20 Ga 2.2597952 -0.7214776 -0.2493929 -0.0166852 2.2331499 -0.0326422 0.2545828 -0.1988403 2.4691114 21 Ga 2.5102911 -0.2939997 -0.5383364 0.5383364 2.5102911 0.2939997 0.2939997 -0.5383364 2.5102911 22 Ga 2.2331499 -0.0326422 0.0166852 -0.1988403 2.4691114 -0.2545828 0.7214776 0.2493929 2.2597952 23 Ga 2.2331499 0.0326422 -0.0166852 0.1988403 2.4691114 -0.2545828 -0.7214776 0.2493929 2.2597952 24 Ga 2.2331499 -0.0326422 -0.0166852 -0.1988403 2.4691114 0.2545828 -0.7214776 -0.2493929 2.2597952 25 Ga 2.5102911 0.2939997 0.5383364 -0.5383364 2.5102911 0.2939997 -0.2939997 -0.5383364 2.5102911 26 Ga 2.5102911 -0.2939997 0.5383364 0.5383364 2.5102911 -0.2939997 -0.2939997 0.5383364 2.5102911 27 Ga 2.2597952 -0.7214776 0.2493929 -0.0166852 2.2331499 0.0326422 -0.2545828 0.1988403 2.4691114 28 Ga 2.4691114 0.2545828 0.1988403 -0.2493929 2.2597952 0.7214776 0.0326422 0.0166852 2.2331499 29 Ga 2.4691114 -0.2545828 0.1988403 0.2493929 2.2597952 -0.7214776 0.0326422 -0.0166852 2.2331499 30 Ga 2.2597952 0.7214776 0.2493929 0.0166852 2.2331499 -0.0326422 -0.2545828 -0.1988403 2.4691114 31 Ga 2.2331499 0.0326422 0.0166852 0.1988403 2.4691114 0.2545828 0.7214776 -0.2493929 2.2597952 32 Ga 2.5102911 0.2939997 -0.5383364 -0.5383364 2.5102911 -0.2939997 0.2939997 0.5383364 2.5102911 33 Ge -0.1306115 0.0210185 0.0709997 0.0709997 -0.1306115 -0.0210185 0.0210185 -0.0709997 -0.1306115 34 Ge -0.1306115 -0.0210185 -0.0709997 -0.0709997 -0.1306115 -0.0210185 -0.0210185 -0.0709997 -0.1306115 35 Ge -0.1306115 0.0210185 -0.0709997 0.0709997 -0.1306115 0.0210185 -0.0210185 0.0709997 -0.1306115 36 Ge -0.1306115 -0.0210185 0.0709997 -0.0709997 -0.1306115 0.0210185 0.0210185 0.0709997 -0.1306115 37 Ge -0.1306115 -0.0210185 0.0709997 -0.0709997 -0.1306115 0.0210185 0.0210185 0.0709997 -0.1306115 38 Ge -0.1306115 0.0210185 -0.0709997 0.0709997 -0.1306115 0.0210185 -0.0210185 0.0709997 -0.1306115 39 Ge -0.1306115 -0.0210185 -0.0709997 -0.0709997 -0.1306115 -0.0210185 -0.0210185 -0.0709997 -0.1306115 40 Ge -0.1306115 0.0210185 0.0709997 0.0709997 -0.1306115 -0.0210185 0.0210185 -0.0709997 -0.1306115 41 S -2.1136759 -0.5358084 -0.5958082 -0.5958082 -2.1136759 0.5358084 -0.5358084 0.5958082 -2.1136759 42 S -2.1136759 0.5358084 -0.5958082 0.5958082 -2.1136759 -0.5358084 -0.5358084 -0.5958082 -2.1136759 43 S -2.1136759 0.5358084 0.5958082 0.5958082 -2.1136759 0.5358084 0.5358084 0.5958082 -2.1136759 44 S -2.1136759 -0.5358084 0.5958082 -0.5958082 -2.1136759 -0.5358084 0.5358084 -0.5958082 -2.1136759 45 S -2.1136759 -0.5358084 0.5958082 -0.5958082 -2.1136759 -0.5358084 0.5358084 -0.5958082 -2.1136759 46 S -2.1136759 0.5358084 0.5958082 0.5958082 -2.1136759 0.5358084 0.5358084 0.5958082 -2.1136759 47 S -2.3829289 0.6417647 0.3661255 0.6662935 -2.2156303 -0.2095703 0.3837269 0.0832948 -2.6295010 48 S -2.3829289 -0.6417647 0.3661255 -0.6662935 -2.2156303 0.2095703 0.3837269 -0.0832948 -2.6295010 49 S -2.6295010 -0.3837269 0.0832948 -0.3661255 -2.3829289 -0.6417647 -0.2095703 -0.6662935 -2.2156303 50 S -2.6295010 0.3837269 0.0832948 0.3661255 -2.3829289 0.6417647 -0.2095703 0.6662935 -2.2156303 51 S -2.2156303 -0.2095703 0.6662935 0.0832948 -2.6295010 0.3837269 0.6417647 0.3661255 -2.3829289 52 S -2.2156303 0.2095703 0.6662935 -0.0832948 -2.6295010 -0.3837269 0.6417647 -0.3661255 -2.3829289 53 S -2.2156303 -0.2095703 -0.6662935 0.0832948 -2.6295010 -0.3837269 -0.6417647 -0.3661255 -2.3829289 54 S -2.2156303 0.2095703 -0.6662935 -0.0832948 -2.6295010 0.3837269 -0.6417647 0.3661255 -2.3829289 55 S -2.6295010 0.3837269 -0.0832948 0.3661255 -2.3829289 -0.6417647 0.2095703 -0.6662935 -2.2156303 56 S -2.6295010 -0.3837269 -0.0832948 -0.3661255 -2.3829289 0.6417647 0.2095703 0.6662935 -2.2156303 57 S -2.3829289 0.6417647 -0.3661255 0.6662935 -2.2156303 0.2095703 -0.3837269 -0.0832948 -2.6295010 58 S -2.3829289 -0.6417647 -0.3661255 -0.6662935 -2.2156303 -0.2095703 -0.3837269 0.0832948 -2.6295010 59 S -2.1136759 0.5358084 -0.5958082 0.5958082 -2.1136759 -0.5358084 -0.5358084 -0.5958082 -2.1136759 60 S -2.1136759 -0.5358084 -0.5958082 -0.5958082 -2.1136759 0.5358084 -0.5358084 0.5958082 -2.1136759 61 S -2.3829289 -0.6417647 -0.3661255 -0.6662935 -2.2156303 -0.2095703 -0.3837269 0.0832948 -2.6295010 62 S -2.3829289 0.6417647 -0.3661255 0.6662935 -2.2156303 0.2095703 -0.3837269 -0.0832948 -2.6295010 63 S -2.6295010 -0.3837269 -0.0832948 -0.3661255 -2.3829289 0.6417647 0.2095703 0.6662935 -2.2156303 64 S -2.6295010 0.3837269 -0.0832948 0.3661255 -2.3829289 -0.6417647 0.2095703 -0.6662935 -2.2156303 65 S -2.2156303 0.2095703 -0.6662935 -0.0832948 -2.6295010 0.3837269 -0.6417647 0.3661255 -2.3829289 66 S -2.2156303 -0.2095703 -0.6662935 0.0832948 -2.6295010 -0.3837269 -0.6417647 -0.3661255 -2.3829289 67 S -2.2156303 -0.2095703 0.6662935 0.0832948 -2.6295010 0.3837269 0.6417647 0.3661255 -2.3829289 68 S -2.2156303 0.2095703 0.6662935 -0.0832948 -2.6295010 -0.3837269 0.6417647 -0.3661255 -2.3829289 69 S -2.6295010 0.3837269 0.0832948 0.3661255 -2.3829289 0.6417647 -0.2095703 0.6662935 -2.2156303 70 S -2.6295010 -0.3837269 0.0832948 -0.3661255 -2.3829289 -0.6417647 -0.2095703 -0.6662935 -2.2156303 71 S -2.3829289 -0.6417647 0.3661255 -0.6662935 -2.2156303 0.2095703 0.3837269 -0.0832948 -2.6295010 72 S -2.3829289 0.6417647 0.3661255 0.6662935 -2.2156303 -0.2095703 0.3837269 0.0832948 -2.6295010 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (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 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.36, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.486 ( 0.000 0.000 0.000) 0.000 3.486 ( 0.000 0.000 0.000) 0.000 3.486 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 0.000) 0.000 4.004 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.043 ( 0.000 0.000 0.000) 0.000 4.043 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 6.319 ( 0.000 0.000 0.000) 0.000 6.319 ( 0.000 0.000 0.000) 0.000 6.319 ( 0.000 0.000 0.000) 0.000 6.540 ( 0.000 0.000 0.000) 0.000 6.540 ( 0.000 0.000 0.000) 0.000 6.540 ( 0.000 0.000 0.000) 0.000 6.704 ( 0.000 0.000 0.000) 0.000 6.763 ( 0.000 0.000 0.000) 0.000 6.763 ( 0.000 0.000 0.000) 0.000 6.763 ( 0.000 0.000 0.000) 0.000 6.843 ( 0.000 0.000 0.000) 0.000 6.843 ( 0.000 0.000 0.000) 0.000 6.957 ( 0.000 0.000 0.000) 0.000 7.017 ( 0.000 0.000 0.000) 0.000 7.017 ( 0.000 0.000 0.000) 0.000 7.017 ( 0.000 0.000 0.000) 0.000 7.023 ( 0.000 0.000 0.000) 0.000 7.023 ( 0.000 0.000 0.000) 0.000 7.023 ( 0.000 0.000 0.000) 0.000 7.029 ( 0.000 0.000 0.000) 0.000 7.029 ( 0.000 0.000 0.000) 0.000 7.066 ( 0.000 0.000 0.000) 0.000 7.066 ( 0.000 0.000 0.000) 0.000 7.066 ( 0.000 0.000 0.000) 0.000 7.916 ( 0.000 0.000 0.000) 0.000 7.916 ( 0.000 0.000 0.000) 0.000 7.916 ( 0.000 0.000 0.000) 0.000 7.960 ( 0.000 0.000 0.000) 0.000 7.960 ( 0.000 0.000 0.000) 0.000 7.960 ( 0.000 0.000 0.000) 0.000 8.082 ( 0.000 0.000 0.000) 0.000 8.107 ( 0.000 0.000 0.000) 0.000 8.107 ( 0.000 0.000 0.000) 0.000 8.229 ( 0.000 0.000 0.000) 0.000 8.229 ( 0.000 0.000 0.000) 0.000 8.229 ( 0.000 0.000 0.000) 0.000 8.314 ( 0.000 0.000 0.000) 0.000 8.314 ( 0.000 0.000 0.000) 0.000 8.391 ( 0.000 0.000 0.000) 0.000 8.395 ( 0.000 0.000 0.000) 0.000 8.395 ( 0.000 0.000 0.000) 0.000 8.395 ( 0.000 0.000 0.000) 0.000 8.501 ( 0.000 0.000 0.000) 0.000 8.501 ( 0.000 0.000 0.000) 0.000 8.501 ( 0.000 0.000 0.000) 0.000 8.608 ( 0.000 0.000 0.000) 0.000 8.608 ( 0.000 0.000 0.000) 0.000 8.608 ( 0.000 0.000 0.000) 0.000 8.628 ( 0.000 0.000 0.000) 0.000 8.628 ( 0.000 0.000 0.000) 0.000 8.628 ( 0.000 0.000 0.000) 0.000 8.674 ( 0.000 0.000 0.000) 0.000 8.674 ( 0.000 0.000 0.000) 0.000 8.674 ( 0.000 0.000 0.000) 0.000 8.808 ( 0.000 0.000 0.000) 0.000 8.808 ( 0.000 0.000 0.000) 0.000 8.808 ( 0.000 0.000 0.000) 0.000 8.832 ( 0.000 0.000 0.000) 0.000 8.846 ( 0.000 0.000 0.000) 0.000 8.846 ( 0.000 0.000 0.000) 0.000 8.875 ( 0.000 0.000 0.000) 0.000 8.875 ( 0.000 0.000 0.000) 0.000 9.037 ( 0.000 0.000 0.000) 0.000 9.037 ( 0.000 0.000 0.000) 0.000 9.037 ( 0.000 0.000 0.000) 0.000 9.072 ( 0.000 0.000 0.000) 0.000 9.080 ( 0.000 0.000 0.000) 0.000 9.080 ( 0.000 0.000 0.000) 0.000 9.080 ( 0.000 0.000 0.000) 0.000 9.203 ( 0.000 0.000 0.000) 0.000 9.203 ( 0.000 0.000 0.000) 0.000 9.210 ( 0.000 0.000 0.000) 0.000 9.210 ( 0.000 0.000 0.000) 0.000 9.210 ( 0.000 0.000 0.000) 0.000 9.219 ( 0.000 0.000 0.000) 0.000 9.219 ( 0.000 0.000 0.000) 0.000 9.219 ( 0.000 0.000 0.000) 0.000 9.333 ( 0.000 0.000 0.000) 0.000 9.490 ( 0.000 0.000 0.000) 0.000 9.490 ( 0.000 0.000 0.000) 0.000 9.490 ( 0.000 0.000 0.000) 0.000 9.501 ( 0.000 0.000 0.000) 0.000 9.501 ( 0.000 0.000 0.000) 0.000 9.501 ( 0.000 0.000 0.000) 0.000 9.520 ( 0.000 0.000 0.000) 0.000 9.520 ( 0.000 0.000 0.000) 0.000 9.607 ( 0.000 0.000 0.000) 0.000 9.607 ( 0.000 0.000 0.000) 0.000 9.607 ( 0.000 0.000 0.000) 0.000 9.635 ( 0.000 0.000 0.000) 0.000 9.694 ( 0.000 0.000 0.000) 0.000 9.694 ( 0.000 0.000 0.000) 0.000 9.694 ( 0.000 0.000 0.000) 0.000 9.784 ( 0.000 0.000 0.000) 0.000 9.784 ( 0.000 0.000 0.000) 0.000 9.784 ( 0.000 0.000 0.000) 0.000 9.853 ( 0.000 0.000 0.000) 0.000 9.853 ( 0.000 0.000 0.000) 0.000 9.853 ( 0.000 0.000 0.000) 0.000 10.006 ( 0.000 0.000 0.000) 0.000 10.065 ( 0.000 0.000 0.000) 0.000 10.065 ( 0.000 0.000 0.000) 0.000 10.065 ( 0.000 0.000 0.000) 0.000 10.274 ( 0.000 0.000 0.000) 0.000 10.373 ( 0.000 0.000 0.000) 0.000 10.373 ( 0.000 0.000 0.000) 0.000 10.373 ( 0.000 0.000 0.000) 0.000 10.436 ( 0.000 0.000 0.000) 0.000 10.436 ( 0.000 0.000 0.000) 0.000 10.501 ( 0.000 0.000 0.000) 0.000 10.501 ( 0.000 0.000 0.000) 0.000 10.567 ( 0.000 0.000 0.000) 0.000 10.567 ( 0.000 0.000 0.000) 0.000 10.567 ( 0.000 0.000 0.000) 0.000 10.803 ( 0.000 0.000 0.000) 0.000 10.803 ( 0.000 0.000 0.000) 0.000 10.803 ( 0.000 0.000 0.000) 0.000 10.867 ( 0.000 0.000 0.000) 0.000 10.867 ( 0.000 0.000 0.000) 0.000 10.867 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 25.934 0.000 0.000) 25.934 0.590 ( 26.243 0.000 0.000) 26.243 0.993 ( 42.178 0.000 0.000) 42.178 1.603 ( -19.464 0.000 0.000) 19.464 1.605 ( -15.675 0.000 0.000) 15.675 1.912 ( 0.252 0.000 0.000) 0.252 1.922 ( 3.749 0.000 0.000) 3.749 1.945 ( 1.159 0.000 0.000) 1.159 1.946 ( 0.146 0.000 0.000) 0.146 1.995 ( -5.440 0.000 0.000) 5.440 2.050 ( 0.941 0.000 0.000) 0.941 2.102 ( 2.187 0.000 0.000) 2.187 2.137 ( -0.806 0.000 0.000) 0.806 2.140 ( -2.097 0.000 0.000) 2.097 2.177 ( 5.695 0.000 0.000) 5.695 2.229 ( -3.550 0.000 0.000) 3.550 2.256 ( 4.282 0.000 0.000) 4.282 2.261 ( 2.007 0.000 0.000) 2.007 2.297 ( 4.972 0.000 0.000) 4.972 2.311 ( 5.931 0.000 0.000) 5.931 2.323 ( -1.208 0.000 0.000) 1.208 2.367 ( -10.524 0.000 0.000) 10.524 2.373 ( 0.563 0.000 0.000) 0.563 2.424 ( -0.903 0.000 0.000) 0.903 2.425 ( 2.775 0.000 0.000) 2.775 2.449 ( -0.364 0.000 0.000) 0.364 2.466 ( 1.438 0.000 0.000) 1.438 2.482 ( -5.475 0.000 0.000) 5.475 2.491 ( 1.248 0.000 0.000) 1.248 2.512 ( 2.991 0.000 0.000) 2.991 2.557 ( -1.859 0.000 0.000) 1.859 2.566 ( -3.655 0.000 0.000) 3.655 2.627 ( -3.691 0.000 0.000) 3.691 2.628 ( -2.570 0.000 0.000) 2.570 2.678 ( 6.369 0.000 0.000) 6.369 2.684 ( 2.594 0.000 0.000) 2.594 2.715 ( 2.336 0.000 0.000) 2.336 2.729 ( 2.596 0.000 0.000) 2.596 2.743 ( 1.832 0.000 0.000) 1.832 2.780 ( -0.199 0.000 0.000) 0.199 2.797 ( -2.825 0.000 0.000) 2.825 2.800 ( 8.108 0.000 0.000) 8.108 2.816 ( -1.460 0.000 0.000) 1.460 2.836 ( -1.499 0.000 0.000) 1.499 2.847 ( -5.641 0.000 0.000) 5.641 2.881 ( -2.585 0.000 0.000) 2.585 2.921 ( 2.576 0.000 0.000) 2.576 2.922 ( -0.163 0.000 0.000) 0.163 3.011 ( -3.144 0.000 0.000) 3.144 3.025 ( -1.079 0.000 0.000) 1.079 3.098 ( -0.488 0.000 0.000) 0.488 3.121 ( -4.555 0.000 0.000) 4.555 3.154 ( 0.515 0.000 0.000) 0.515 3.176 ( 0.899 0.000 0.000) 0.899 3.197 ( 1.432 0.000 0.000) 1.432 3.204 ( 3.251 0.000 0.000) 3.251 3.215 ( 1.185 0.000 0.000) 1.185 3.222 ( -0.385 0.000 0.000) 0.385 3.289 ( -6.894 0.000 0.000) 6.894 3.413 ( -5.679 0.000 0.000) 5.679 3.429 ( -4.560 0.000 0.000) 4.560 3.518 ( -2.495 0.000 0.000) 2.495 3.554 ( -8.588 0.000 0.000) 8.588 3.568 ( -1.265 0.000 0.000) 1.265 3.612 ( 0.893 0.000 0.000) 0.893 3.645 ( 1.158 0.000 0.000) 1.158 3.710 ( 7.154 0.000 0.000) 7.154 3.840 ( -3.917 0.000 0.000) 3.917 3.848 ( -1.228 0.000 0.000) 1.228 3.879 ( 3.019 0.000 0.000) 3.019 3.880 ( 1.722 0.000 0.000) 1.722 3.921 ( 0.258 0.000 0.000) 0.258 3.945 ( -1.758 0.000 0.000) 1.758 3.971 ( -2.121 0.000 0.000) 2.121 3.995 ( -2.757 0.000 0.000) 2.757 4.005 ( -0.113 0.000 0.000) 0.113 4.039 ( 1.372 0.000 0.000) 1.372 4.044 ( 1.179 0.000 0.000) 1.179 4.045 ( -0.451 0.000 0.000) 0.451 4.088 ( 2.148 0.000 0.000) 2.148 4.104 ( -0.935 0.000 0.000) 0.935 4.112 ( 0.302 0.000 0.000) 0.302 4.125 ( -2.032 0.000 0.000) 2.032 4.179 ( 0.247 0.000 0.000) 0.247 4.292 ( 8.208 0.000 0.000) 8.208 4.453 ( 0.615 0.000 0.000) 0.615 4.453 ( 0.629 0.000 0.000) 0.629 4.521 ( 1.901 0.000 0.000) 1.901 5.099 ( -3.007 0.000 0.000) 3.007 5.112 ( -2.830 0.000 0.000) 2.830 5.144 ( 1.320 0.000 0.000) 1.320 5.277 ( -4.032 0.000 0.000) 4.032 5.378 ( 2.330 0.000 0.000) 2.330 5.379 ( 2.090 0.000 0.000) 2.090 5.389 ( 2.904 0.000 0.000) 2.904 5.451 ( -0.238 0.000 0.000) 0.238 6.280 ( -1.071 0.000 0.000) 1.071 6.342 ( 1.912 0.000 0.000) 1.912 6.368 ( -0.975 0.000 0.000) 0.975 6.486 ( -3.913 0.000 0.000) 3.913 6.594 ( 2.303 0.000 0.000) 2.303 6.596 ( 4.869 0.000 0.000) 4.869 6.609 ( -3.635 0.000 0.000) 3.635 6.772 ( 1.111 0.000 0.000) 1.111 6.772 ( 0.756 0.000 0.000) 0.756 6.823 ( -1.657 0.000 0.000) 1.657 6.870 ( -2.996 0.000 0.000) 2.996 6.885 ( 1.130 0.000 0.000) 1.130 6.914 ( 1.667 0.000 0.000) 1.667 6.963 ( -1.422 0.000 0.000) 1.422 6.988 ( -0.991 0.000 0.000) 0.991 6.991 ( -1.196 0.000 0.000) 1.196 7.008 ( -0.393 0.000 0.000) 0.393 7.019 ( -1.131 0.000 0.000) 1.131 7.045 ( -1.088 0.000 0.000) 1.088 7.048 ( -0.080 0.000 0.000) 0.080 7.080 ( 2.696 0.000 0.000) 2.696 7.080 ( 1.543 0.000 0.000) 1.543 7.085 ( 2.168 0.000 0.000) 2.168 7.092 ( 1.933 0.000 0.000) 1.933 7.870 ( -1.501 0.000 0.000) 1.501 7.896 ( -1.167 0.000 0.000) 1.167 7.898 ( -1.471 0.000 0.000) 1.471 7.941 ( -3.391 0.000 0.000) 3.391 7.982 ( 1.624 0.000 0.000) 1.624 8.048 ( 5.124 0.000 0.000) 5.124 8.077 ( -2.229 0.000 0.000) 2.229 8.120 ( 1.338 0.000 0.000) 1.338 8.165 ( 5.076 0.000 0.000) 5.076 8.208 ( -1.820 0.000 0.000) 1.820 8.241 ( 1.043 0.000 0.000) 1.043 8.256 ( -4.093 0.000 0.000) 4.093 8.303 ( -1.051 0.000 0.000) 1.051 8.316 ( 3.666 0.000 0.000) 3.666 8.363 ( -2.913 0.000 0.000) 2.913 8.398 ( 1.396 0.000 0.000) 1.396 8.407 ( 0.931 0.000 0.000) 0.931 8.428 ( 1.000 0.000 0.000) 1.000 8.467 ( -2.221 0.000 0.000) 2.221 8.489 ( -1.348 0.000 0.000) 1.348 8.526 ( 2.260 0.000 0.000) 2.260 8.567 ( -2.252 0.000 0.000) 2.252 8.581 ( -1.958 0.000 0.000) 1.958 8.603 ( -0.471 0.000 0.000) 0.471 8.634 ( 0.762 0.000 0.000) 0.762 8.663 ( -0.768 0.000 0.000) 0.768 8.671 ( 3.213 0.000 0.000) 3.213 8.693 ( 1.420 0.000 0.000) 1.420 8.736 ( 3.628 0.000 0.000) 3.628 8.756 ( -0.717 0.000 0.000) 0.717 8.805 ( -2.549 0.000 0.000) 2.549 8.809 ( 0.288 0.000 0.000) 0.288 8.810 ( 0.355 0.000 0.000) 0.355 8.839 ( -0.732 0.000 0.000) 0.732 8.857 ( -1.332 0.000 0.000) 1.332 8.859 ( -0.339 0.000 0.000) 0.339 8.903 ( 2.647 0.000 0.000) 2.647 8.938 ( 2.048 0.000 0.000) 2.048 9.032 ( -0.925 0.000 0.000) 0.925 9.044 ( -0.078 0.000 0.000) 0.078 9.063 ( -0.838 0.000 0.000) 0.838 9.069 ( 2.099 0.000 0.000) 2.099 9.074 ( 0.235 0.000 0.000) 0.235 9.080 ( -0.002 0.000 0.000) 0.002 9.154 ( 2.067 0.000 0.000) 2.067 9.190 ( -0.896 0.000 0.000) 0.896 9.197 ( 0.869 0.000 0.000) 0.869 9.204 ( 0.611 0.000 0.000) 0.611 9.234 ( 0.838 0.000 0.000) 0.838 9.240 ( 3.328 0.000 0.000) 3.328 9.245 ( 1.123 0.000 0.000) 1.123 9.260 ( 2.210 0.000 0.000) 2.210 9.377 ( 2.563 0.000 0.000) 2.563 9.384 ( 1.107 0.000 0.000) 1.107 9.439 ( -4.174 0.000 0.000) 4.174 9.447 ( -5.052 0.000 0.000) 5.052 9.473 ( -2.738 0.000 0.000) 2.738 9.496 ( -0.735 0.000 0.000) 0.735 9.509 ( 0.875 0.000 0.000) 0.875 9.525 ( 2.132 0.000 0.000) 2.132 9.530 ( 0.434 0.000 0.000) 0.434 9.577 ( -2.825 0.000 0.000) 2.825 9.596 ( -1.576 0.000 0.000) 1.576 9.597 ( 0.147 0.000 0.000) 0.147 9.608 ( -1.394 0.000 0.000) 1.394 9.633 ( -2.834 0.000 0.000) 2.834 9.644 ( -1.838 0.000 0.000) 1.838 9.735 ( 0.857 0.000 0.000) 0.857 9.807 ( 1.856 0.000 0.000) 1.856 9.812 ( 2.967 0.000 0.000) 2.967 9.827 ( -0.445 0.000 0.000) 0.445 9.856 ( 0.225 0.000 0.000) 0.225 9.859 ( 4.282 0.000 0.000) 4.282 9.918 ( 3.286 0.000 0.000) 3.286 9.989 ( -1.547 0.000 0.000) 1.547 10.012 ( -3.745 0.000 0.000) 3.745 10.042 ( -1.474 0.000 0.000) 1.474 10.058 ( -0.249 0.000 0.000) 0.249 10.170 ( -4.493 0.000 0.000) 4.493 10.174 ( -5.590 0.000 0.000) 5.590 10.358 ( -0.743 0.000 0.000) 0.743 10.400 ( 2.338 0.000 0.000) 2.338 10.405 ( -2.277 0.000 0.000) 2.277 10.460 ( 2.693 0.000 0.000) 2.693 10.483 ( 3.220 0.000 0.000) 3.220 10.518 ( 2.674 0.000 0.000) 2.674 10.568 ( 5.092 0.000 0.000) 5.092 10.571 ( -0.118 0.000 0.000) 0.118 10.579 ( 0.965 0.000 0.000) 0.965 10.700 ( 1.859 0.000 0.000) 1.859 10.768 ( -3.049 0.000 0.000) 3.049 10.781 ( -1.567 0.000 0.000) 1.567 10.826 ( -3.119 0.000 0.000) 3.119 10.833 ( -2.702 0.000 0.000) 2.702 10.877 ( 0.554 0.000 0.000) 0.554 10.881 ( 0.194 0.000 0.000) 0.194 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -23.634 0.000 0.000) 23.634 1.126 ( 23.634 0.000 0.000) 23.634 1.133 ( -22.563 0.000 0.000) 22.563 1.133 ( 22.563 0.000 0.000) 22.563 1.835 ( -25.848 0.000 0.000) 25.848 1.835 ( 25.848 0.000 0.000) 25.848 1.935 ( -0.131 0.000 0.000) 0.131 1.935 ( 0.131 0.000 0.000) 0.131 1.942 ( -2.438 0.000 0.000) 2.438 1.942 ( 2.438 0.000 0.000) 2.438 2.048 ( -7.314 0.000 0.000) 7.314 2.048 ( 7.314 0.000 0.000) 7.314 2.119 ( -3.963 0.000 0.000) 3.963 2.119 ( 3.963 0.000 0.000) 3.963 2.211 ( -6.917 0.000 0.000) 6.917 2.211 ( 6.917 0.000 0.000) 6.917 2.221 ( -4.216 0.000 0.000) 4.216 2.221 ( 4.216 0.000 0.000) 4.216 2.275 ( -1.015 0.000 0.000) 1.015 2.275 ( 1.015 0.000 0.000) 1.015 2.388 ( -1.631 0.000 0.000) 1.631 2.388 ( 1.631 0.000 0.000) 1.631 2.421 ( -2.440 0.000 0.000) 2.440 2.421 ( 2.440 0.000 0.000) 2.440 2.462 ( -0.170 0.000 0.000) 0.170 2.462 ( 0.170 0.000 0.000) 0.170 2.493 ( -1.351 0.000 0.000) 1.351 2.493 ( 1.351 0.000 0.000) 1.351 2.506 ( -3.576 0.000 0.000) 3.576 2.506 ( 3.576 0.000 0.000) 3.576 2.572 ( -12.758 0.000 0.000) 12.758 2.572 ( 12.758 0.000 0.000) 12.758 2.582 ( -2.156 0.000 0.000) 2.156 2.582 ( 2.156 0.000 0.000) 2.156 2.653 ( -6.878 0.000 0.000) 6.878 2.653 ( 6.878 0.000 0.000) 6.878 2.744 ( -2.326 0.000 0.000) 2.326 2.744 ( 2.326 0.000 0.000) 2.326 2.782 ( -0.613 0.000 0.000) 0.613 2.782 ( 0.613 0.000 0.000) 0.613 2.810 ( -0.841 0.000 0.000) 0.841 2.810 ( 0.841 0.000 0.000) 0.841 2.819 ( -0.522 0.000 0.000) 0.522 2.819 ( 0.522 0.000 0.000) 0.522 2.836 ( -4.077 0.000 0.000) 4.077 2.836 ( 4.077 0.000 0.000) 4.077 2.910 ( -0.383 0.000 0.000) 0.383 2.910 ( 0.383 0.000 0.000) 0.383 3.035 ( -1.652 0.000 0.000) 1.652 3.035 ( 1.652 0.000 0.000) 1.652 3.081 ( -0.819 0.000 0.000) 0.819 3.081 ( 0.819 0.000 0.000) 0.819 3.147 ( -3.451 0.000 0.000) 3.451 3.147 ( 3.451 0.000 0.000) 3.451 3.223 ( -0.534 0.000 0.000) 0.534 3.223 ( 0.534 0.000 0.000) 0.534 3.244 ( -1.860 0.000 0.000) 1.860 3.244 ( 1.860 0.000 0.000) 1.860 3.260 ( -6.775 0.000 0.000) 6.775 3.260 ( 6.775 0.000 0.000) 6.775 3.400 ( -3.649 0.000 0.000) 3.649 3.400 ( 3.649 0.000 0.000) 3.649 3.505 ( -1.795 0.000 0.000) 1.795 3.505 ( 1.795 0.000 0.000) 1.795 3.672 ( -0.697 0.000 0.000) 0.697 3.672 ( 0.697 0.000 0.000) 0.697 3.812 ( -1.853 0.000 0.000) 1.853 3.812 ( 1.853 0.000 0.000) 1.853 3.869 ( -5.281 0.000 0.000) 5.281 3.869 ( 5.281 0.000 0.000) 5.281 3.869 ( -0.151 0.000 0.000) 0.151 3.869 ( 0.151 0.000 0.000) 0.151 3.946 ( -2.060 0.000 0.000) 2.060 3.946 ( 2.060 0.000 0.000) 2.060 3.986 ( -1.150 0.000 0.000) 1.150 3.986 ( 1.150 0.000 0.000) 1.150 4.046 ( -0.633 0.000 0.000) 0.633 4.046 ( 0.633 0.000 0.000) 0.633 4.073 ( -1.719 0.000 0.000) 1.719 4.073 ( 1.719 0.000 0.000) 1.719 4.123 ( -0.179 0.000 0.000) 0.179 4.123 ( 0.179 0.000 0.000) 0.179 4.152 ( -2.820 0.000 0.000) 2.820 4.152 ( 2.820 0.000 0.000) 2.820 4.460 ( -0.025 0.000 0.000) 0.025 4.460 ( 0.025 0.000 0.000) 0.025 4.460 ( -6.269 0.000 0.000) 6.269 4.460 ( 6.269 0.000 0.000) 6.269 5.067 ( -0.521 0.000 0.000) 0.521 5.067 ( 0.521 0.000 0.000) 0.521 5.203 ( -2.936 0.000 0.000) 2.936 5.203 ( 2.936 0.000 0.000) 2.936 5.417 ( -0.574 0.000 0.000) 0.574 5.417 ( 0.574 0.000 0.000) 0.574 5.418 ( -2.046 0.000 0.000) 2.046 5.418 ( 2.046 0.000 0.000) 2.046 6.311 ( -3.265 0.000 0.000) 3.265 6.311 ( 3.265 0.000 0.000) 3.265 6.401 ( -3.481 0.000 0.000) 3.481 6.401 ( 3.481 0.000 0.000) 3.481 6.596 ( -1.265 0.000 0.000) 1.265 6.596 ( 1.265 0.000 0.000) 1.265 6.732 ( -6.737 0.000 0.000) 6.737 6.732 ( 6.737 0.000 0.000) 6.737 6.797 ( -1.564 0.000 0.000) 1.564 6.797 ( 1.564 0.000 0.000) 1.564 6.829 ( -3.849 0.000 0.000) 3.849 6.829 ( 3.849 0.000 0.000) 3.849 6.958 ( -0.066 0.000 0.000) 0.066 6.958 ( 0.066 0.000 0.000) 0.066 6.977 ( -0.037 0.000 0.000) 0.037 6.977 ( 0.037 0.000 0.000) 0.037 7.009 ( -1.502 0.000 0.000) 1.502 7.009 ( 1.502 0.000 0.000) 1.502 7.031 ( -1.294 0.000 0.000) 1.294 7.031 ( 1.294 0.000 0.000) 1.294 7.108 ( -0.531 0.000 0.000) 0.531 7.108 ( 0.531 0.000 0.000) 0.531 7.118 ( -0.057 0.000 0.000) 0.057 7.118 ( 0.057 0.000 0.000) 0.057 7.866 ( -0.989 0.000 0.000) 0.989 7.866 ( 0.989 0.000 0.000) 0.989 7.889 ( -0.954 0.000 0.000) 0.954 7.889 ( 0.954 0.000 0.000) 0.954 8.025 ( -2.284 0.000 0.000) 2.284 8.025 ( 2.284 0.000 0.000) 2.284 8.158 ( -4.788 0.000 0.000) 4.788 8.158 ( 4.788 0.000 0.000) 4.788 8.160 ( -2.219 0.000 0.000) 2.219 8.160 ( 2.219 0.000 0.000) 2.219 8.272 ( -1.612 0.000 0.000) 1.612 8.272 ( 1.612 0.000 0.000) 1.612 8.276 ( -4.758 0.000 0.000) 4.758 8.276 ( 4.758 0.000 0.000) 4.758 8.402 ( -3.733 0.000 0.000) 3.733 8.402 ( 3.733 0.000 0.000) 3.733 8.427 ( -0.510 0.000 0.000) 0.510 8.427 ( 0.510 0.000 0.000) 0.510 8.445 ( -2.186 0.000 0.000) 2.186 8.445 ( 2.186 0.000 0.000) 2.186 8.548 ( -0.584 0.000 0.000) 0.584 8.548 ( 0.584 0.000 0.000) 0.584 8.579 ( -1.966 0.000 0.000) 1.966 8.579 ( 1.966 0.000 0.000) 1.966 8.649 ( -0.477 0.000 0.000) 0.477 8.649 ( 0.477 0.000 0.000) 0.477 8.729 ( -1.872 0.000 0.000) 1.872 8.729 ( 1.872 0.000 0.000) 1.872 8.740 ( -2.908 0.000 0.000) 2.908 8.740 ( 2.908 0.000 0.000) 2.908 8.807 ( -2.465 0.000 0.000) 2.465 8.807 ( 2.465 0.000 0.000) 2.465 8.827 ( -1.171 0.000 0.000) 1.171 8.827 ( 1.171 0.000 0.000) 1.171 8.828 ( -1.517 0.000 0.000) 1.517 8.828 ( 1.517 0.000 0.000) 1.517 8.975 ( -3.544 0.000 0.000) 3.544 8.975 ( 3.544 0.000 0.000) 3.544 9.000 ( -2.930 0.000 0.000) 2.930 9.000 ( 2.930 0.000 0.000) 2.930 9.073 ( -0.559 0.000 0.000) 0.559 9.073 ( 0.559 0.000 0.000) 0.559 9.094 ( -0.265 0.000 0.000) 0.265 9.094 ( 0.265 0.000 0.000) 0.265 9.175 ( -0.444 0.000 0.000) 0.444 9.175 ( 0.444 0.000 0.000) 0.444 9.232 ( -1.303 0.000 0.000) 1.303 9.232 ( 1.303 0.000 0.000) 1.303 9.245 ( -1.631 0.000 0.000) 1.631 9.245 ( 1.631 0.000 0.000) 1.631 9.329 ( -4.545 0.000 0.000) 4.545 9.329 ( 4.545 0.000 0.000) 4.545 9.334 ( -4.818 0.000 0.000) 4.818 9.334 ( 4.818 0.000 0.000) 4.818 9.400 ( -2.638 0.000 0.000) 2.638 9.400 ( 2.638 0.000 0.000) 2.638 9.484 ( -5.075 0.000 0.000) 5.075 9.484 ( 5.075 0.000 0.000) 5.075 9.509 ( -2.090 0.000 0.000) 2.090 9.509 ( 2.090 0.000 0.000) 2.090 9.528 ( -0.672 0.000 0.000) 0.672 9.528 ( 0.672 0.000 0.000) 0.672 9.587 ( -0.614 0.000 0.000) 0.614 9.587 ( 0.614 0.000 0.000) 0.614 9.603 ( -0.461 0.000 0.000) 0.461 9.603 ( 0.461 0.000 0.000) 0.461 9.677 ( -3.810 0.000 0.000) 3.810 9.677 ( 3.810 0.000 0.000) 3.810 9.847 ( -1.312 0.000 0.000) 1.312 9.847 ( 1.312 0.000 0.000) 1.312 9.871 ( -0.507 0.000 0.000) 0.507 9.871 ( 0.507 0.000 0.000) 0.507 9.938 ( -1.291 0.000 0.000) 1.291 9.938 ( 1.291 0.000 0.000) 1.291 9.940 ( -2.908 0.000 0.000) 2.908 9.940 ( 2.908 0.000 0.000) 2.908 10.066 ( -3.858 0.000 0.000) 3.858 10.066 ( 3.858 0.000 0.000) 3.858 10.081 ( -2.823 0.000 0.000) 2.823 10.081 ( 2.823 0.000 0.000) 2.823 10.362 ( -1.227 0.000 0.000) 1.227 10.362 ( 1.227 0.000 0.000) 1.227 10.454 ( -1.932 0.000 0.000) 1.932 10.454 ( 1.932 0.000 0.000) 1.932 10.546 ( -2.184 0.000 0.000) 2.184 10.546 ( 2.184 0.000 0.000) 2.184 10.588 ( -1.346 0.000 0.000) 1.346 10.588 ( 1.346 0.000 0.000) 1.346 10.680 ( -4.640 0.000 0.000) 4.640 10.680 ( 4.640 0.000 0.000) 4.640 10.743 ( -1.878 0.000 0.000) 1.878 10.743 ( 1.878 0.000 0.000) 1.878 10.782 ( -0.539 0.000 0.000) 0.539 10.782 ( 0.539 0.000 0.000) 0.539 10.884 ( -0.051 0.000 0.000) 0.051 10.884 ( 0.051 0.000 0.000) 0.051 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 17.743 17.212 0.000) 24.720 0.876 ( 17.191 19.032 0.000) 25.647 1.330 ( 27.211 26.288 0.000) 37.835 1.595 ( -5.677 -7.303 0.000) 9.250 1.640 ( -5.072 -1.782 0.000) 5.376 1.745 ( -5.300 -4.725 0.000) 7.100 1.745 ( -4.860 -7.192 0.000) 8.680 1.943 ( 3.637 1.584 0.000) 3.967 1.960 ( -4.948 -6.391 0.000) 8.083 2.003 ( 1.133 -3.168 0.000) 3.364 2.026 ( -2.606 0.996 0.000) 2.790 2.107 ( -0.459 3.454 0.000) 3.485 2.122 ( -0.788 0.561 0.000) 0.967 2.156 ( 0.054 1.213 0.000) 1.214 2.193 ( 2.113 2.545 0.000) 3.307 2.225 ( -1.728 1.015 0.000) 2.004 2.253 ( 0.141 -2.149 0.000) 2.153 2.265 ( 2.449 2.249 0.000) 3.326 2.323 ( -0.361 1.224 0.000) 1.276 2.325 ( 1.534 0.007 0.000) 1.534 2.353 ( -1.115 -2.154 0.000) 2.425 2.356 ( 1.563 -7.200 0.000) 7.368 2.390 ( -3.960 -0.016 0.000) 3.960 2.396 ( 0.368 1.398 0.000) 1.445 2.439 ( -3.948 1.989 0.000) 4.421 2.448 ( 3.083 1.389 0.000) 3.382 2.482 ( 2.832 -0.756 0.000) 2.931 2.509 ( -1.826 0.667 0.000) 1.944 2.523 ( 1.132 0.296 0.000) 1.170 2.555 ( 0.091 0.270 0.000) 0.285 2.569 ( 3.951 -2.481 0.000) 4.666 2.571 ( 2.520 5.993 0.000) 6.501 2.597 ( -3.354 4.027 0.000) 5.241 2.605 ( 4.428 -3.121 0.000) 5.417 2.619 ( -1.210 -0.757 0.000) 1.428 2.695 ( -1.319 1.004 0.000) 1.657 2.722 ( -0.167 -0.891 0.000) 0.907 2.728 ( 0.491 3.959 0.000) 3.990 2.755 ( 1.229 -1.585 0.000) 2.006 2.757 ( -1.466 -1.207 0.000) 1.899 2.769 ( -2.059 -2.817 0.000) 3.489 2.821 ( -1.485 0.557 0.000) 1.586 2.828 ( -0.018 2.244 0.000) 2.244 2.852 ( -0.026 -3.075 0.000) 3.075 2.870 ( 2.827 1.144 0.000) 3.050 2.878 ( 5.952 1.857 0.000) 6.235 2.935 ( -3.837 -2.910 0.000) 4.815 2.937 ( -0.725 2.205 0.000) 2.321 2.965 ( 1.078 1.234 0.000) 1.639 3.034 ( -3.840 1.676 0.000) 4.189 3.062 ( -2.801 -6.950 0.000) 7.493 3.073 ( -3.222 -3.723 0.000) 4.923 3.117 ( -4.437 -0.121 0.000) 4.438 3.140 ( -0.768 -0.062 0.000) 0.770 3.161 ( -1.055 -1.061 0.000) 1.497 3.166 ( 0.688 -2.626 0.000) 2.714 3.260 ( 1.846 1.743 0.000) 2.539 3.284 ( 2.972 1.832 0.000) 3.491 3.302 ( 0.654 -3.420 0.000) 3.482 3.337 ( -6.212 2.396 0.000) 6.658 3.389 ( -3.469 -3.845 0.000) 5.178 3.475 ( 2.208 -7.582 0.000) 7.897 3.489 ( -7.451 -5.921 0.000) 9.517 3.538 ( -0.652 -7.861 0.000) 7.888 3.590 ( -3.206 0.723 0.000) 3.286 3.618 ( -5.518 4.968 0.000) 7.425 3.713 ( 2.278 -3.111 0.000) 3.856 3.822 ( -0.370 -3.411 0.000) 3.431 3.833 ( 1.420 2.976 0.000) 3.298 3.855 ( -3.455 -1.861 0.000) 3.924 3.871 ( 1.066 0.011 0.000) 1.066 3.916 ( 0.207 2.749 0.000) 2.757 3.940 ( -2.517 0.569 0.000) 2.581 3.983 ( -1.442 -0.383 0.000) 1.492 4.012 ( 0.020 1.215 0.000) 1.215 4.012 ( -0.141 1.303 0.000) 1.311 4.030 ( 4.320 0.877 0.000) 4.408 4.041 ( -0.518 -1.007 0.000) 1.132 4.076 ( 0.756 1.847 0.000) 1.996 4.077 ( -0.121 -2.297 0.000) 2.300 4.110 ( 0.855 2.015 0.000) 2.189 4.122 ( 2.562 0.874 0.000) 2.707 4.166 ( 1.777 -0.664 0.000) 1.897 4.177 ( -0.333 0.431 0.000) 0.544 4.337 ( 4.681 4.811 0.000) 6.712 4.465 ( 1.304 1.674 0.000) 2.122 4.513 ( -0.461 1.368 0.000) 1.444 4.536 ( 2.371 0.431 0.000) 2.410 5.060 ( -2.866 -3.120 0.000) 4.237 5.075 ( -4.261 0.453 0.000) 4.285 5.097 ( 0.475 -3.509 0.000) 3.541 5.255 ( -3.533 -4.077 0.000) 5.394 5.376 ( 1.498 1.686 0.000) 2.255 5.389 ( 1.053 1.718 0.000) 2.015 5.424 ( 1.906 1.761 0.000) 2.595 5.474 ( 0.521 -0.108 0.000) 0.533 6.323 ( -0.162 3.509 0.000) 3.513 6.337 ( 2.303 -0.343 0.000) 2.328 6.413 ( 4.237 2.517 0.000) 4.928 6.486 ( -1.197 -1.883 0.000) 2.231 6.539 ( -3.439 -2.243 0.000) 4.105 6.587 ( -0.381 2.037 0.000) 2.072 6.629 ( 1.713 -0.422 0.000) 1.764 6.750 ( -1.898 -2.191 0.000) 2.899 6.777 ( 1.368 1.879 0.000) 2.324 6.838 ( 0.289 -0.622 0.000) 0.686 6.876 ( -1.835 1.897 0.000) 2.639 6.917 ( 3.367 0.597 0.000) 3.419 6.923 ( 0.189 1.527 0.000) 1.538 6.959 ( -1.049 0.220 0.000) 1.072 6.969 ( -0.405 -2.132 0.000) 2.170 6.986 ( -0.332 -1.739 0.000) 1.771 7.001 ( -0.176 -0.966 0.000) 0.982 7.015 ( -0.008 -1.398 0.000) 1.398 7.037 ( -0.768 0.612 0.000) 0.983 7.055 ( -0.317 0.032 0.000) 0.319 7.078 ( 0.359 0.509 0.000) 0.623 7.082 ( 0.235 0.985 0.000) 1.012 7.089 ( 1.011 0.918 0.000) 1.365 7.107 ( 0.828 0.825 0.000) 1.169 7.861 ( -0.627 -1.343 0.000) 1.482 7.867 ( -1.710 -0.274 0.000) 1.732 7.885 ( -1.031 -1.437 0.000) 1.769 7.908 ( -2.254 -2.095 0.000) 3.077 8.035 ( 3.526 -0.357 0.000) 3.544 8.046 ( -0.006 4.315 0.000) 4.315 8.075 ( 0.715 -1.459 0.000) 1.625 8.127 ( 0.763 2.182 0.000) 2.312 8.194 ( -2.919 -1.338 0.000) 3.211 8.202 ( 3.324 2.736 0.000) 4.305 8.266 ( -2.536 0.264 0.000) 2.549 8.268 ( 3.144 -0.720 0.000) 3.225 8.275 ( -0.167 -1.574 0.000) 1.583 8.319 ( 1.483 1.979 0.000) 2.473 8.382 ( 1.286 -1.680 0.000) 2.115 8.382 ( -0.834 1.281 0.000) 1.528 8.416 ( -0.588 1.215 0.000) 1.350 8.434 ( 0.188 0.515 0.000) 0.548 8.468 ( -0.506 -1.622 0.000) 1.699 8.471 ( -2.405 -0.059 0.000) 2.406 8.510 ( 0.594 -0.590 0.000) 0.837 8.555 ( -1.046 -1.358 0.000) 1.714 8.564 ( -1.380 -0.728 0.000) 1.560 8.581 ( -0.077 -1.904 0.000) 1.905 8.674 ( 1.042 1.154 0.000) 1.554 8.684 ( 2.132 0.961 0.000) 2.338 8.685 ( 0.558 3.282 0.000) 3.329 8.726 ( 0.207 2.640 0.000) 2.648 8.732 ( 2.900 -0.111 0.000) 2.902 8.753 ( -0.530 -0.215 0.000) 0.572 8.802 ( -0.770 0.247 0.000) 0.809 8.808 ( 0.030 -1.353 0.000) 1.353 8.808 ( 0.002 -0.463 0.000) 0.463 8.844 ( -0.442 -0.602 0.000) 0.747 8.861 ( -0.197 -0.454 0.000) 0.495 8.865 ( 0.776 -3.217 0.000) 3.309 8.902 ( 0.860 2.045 0.000) 2.218 8.910 ( -1.031 4.309 0.000) 4.431 9.031 ( -0.010 -0.876 0.000) 0.876 9.053 ( 0.479 -0.216 0.000) 0.525 9.068 ( 0.267 0.875 0.000) 0.915 9.078 ( 0.445 -0.063 0.000) 0.449 9.090 ( 1.096 0.614 0.000) 1.257 9.099 ( 1.003 0.475 0.000) 1.110 9.183 ( 1.306 1.591 0.000) 2.058 9.196 ( -0.082 1.173 0.000) 1.176 9.201 ( 0.426 1.366 0.000) 1.431 9.214 ( 1.141 -0.279 0.000) 1.174 9.246 ( 0.694 0.978 0.000) 1.199 9.252 ( 2.989 2.097 0.000) 3.651 9.260 ( -0.199 1.342 0.000) 1.356 9.299 ( 2.905 2.526 0.000) 3.850 9.374 ( -0.143 -0.619 0.000) 0.636 9.411 ( 2.900 2.450 0.000) 3.796 9.432 ( -3.285 -1.592 0.000) 3.651 9.460 ( -2.728 -0.818 0.000) 2.848 9.475 ( 1.556 -3.797 0.000) 4.103 9.480 ( -1.168 -1.650 0.000) 2.022 9.496 ( -2.900 2.717 0.000) 3.974 9.516 ( -0.346 0.862 0.000) 0.928 9.517 ( 3.260 -2.652 0.000) 4.203 9.566 ( -2.133 0.683 0.000) 2.240 9.567 ( -0.528 -2.280 0.000) 2.341 9.599 ( -1.080 -0.743 0.000) 1.311 9.600 ( 0.028 0.971 0.000) 0.971 9.639 ( -0.514 -2.685 0.000) 2.734 9.655 ( 1.854 0.223 0.000) 1.867 9.736 ( 0.030 1.906 0.000) 1.906 9.747 ( -2.064 0.146 0.000) 2.069 9.789 ( -1.705 -3.412 0.000) 3.814 9.846 ( 0.621 1.743 0.000) 1.851 9.869 ( 1.657 -0.365 0.000) 1.696 9.903 ( 0.985 1.032 0.000) 1.427 9.923 ( 0.730 3.817 0.000) 3.886 9.982 ( -0.741 -0.821 0.000) 1.106 9.991 ( -1.773 -2.192 0.000) 2.819 10.020 ( -1.429 0.049 0.000) 1.429 10.025 ( 0.136 -2.583 0.000) 2.586 10.105 ( -4.734 -4.628 0.000) 6.621 10.148 ( -3.201 -3.067 0.000) 4.433 10.374 ( 0.360 -0.814 0.000) 0.890 10.401 ( -0.849 3.181 0.000) 3.292 10.447 ( 3.525 -2.723 0.000) 4.454 10.460 ( -0.063 3.648 0.000) 3.648 10.495 ( 1.026 2.186 0.000) 2.414 10.536 ( 1.522 -0.391 0.000) 1.572 10.580 ( 0.960 -0.969 0.000) 1.364 10.594 ( 2.334 3.455 0.000) 4.169 10.600 ( 2.070 2.216 0.000) 3.032 10.704 ( 0.267 1.633 0.000) 1.655 10.742 ( -1.670 -3.012 0.000) 3.444 10.781 ( -1.092 -0.294 0.000) 1.131 10.806 ( -1.891 -1.664 0.000) 2.519 10.839 ( -3.057 0.333 0.000) 3.075 10.839 ( 0.649 -2.971 0.000) 3.041 10.853 ( -1.024 -0.966 0.000) 1.408 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -3.178 8.235 0.000) 8.827 1.181 ( 3.178 8.235 0.000) 8.827 1.351 ( -0.746 13.588 0.000) 13.608 1.351 ( 0.746 13.588 0.000) 13.608 1.776 ( -0.413 -13.480 0.000) 13.487 1.776 ( 0.413 -13.480 0.000) 13.487 1.878 ( -0.224 -6.500 0.000) 6.504 1.878 ( 0.224 -6.500 0.000) 6.504 1.962 ( -21.469 8.761 0.000) 23.188 1.962 ( 21.469 8.761 0.000) 23.188 2.048 ( -4.308 3.664 0.000) 5.655 2.048 ( 4.308 3.664 0.000) 5.655 2.115 ( -2.618 2.140 0.000) 3.382 2.115 ( 2.618 2.140 0.000) 3.382 2.185 ( -3.660 -1.701 0.000) 4.036 2.185 ( 3.660 -1.701 0.000) 4.036 2.291 ( -4.353 3.291 0.000) 5.457 2.291 ( 4.353 3.291 0.000) 5.457 2.301 ( -0.544 -3.665 0.000) 3.705 2.301 ( 0.544 -3.665 0.000) 3.705 2.328 ( -3.152 2.021 0.000) 3.744 2.328 ( 3.152 2.021 0.000) 3.744 2.391 ( -0.019 -3.788 0.000) 3.789 2.391 ( 0.019 -3.788 0.000) 3.789 2.441 ( -2.262 -0.466 0.000) 2.309 2.441 ( 2.262 -0.466 0.000) 2.309 2.527 ( -2.489 2.869 0.000) 3.798 2.527 ( 2.489 2.869 0.000) 3.798 2.552 ( -0.242 0.579 0.000) 0.627 2.552 ( 0.242 0.579 0.000) 0.627 2.604 ( -5.536 -1.179 0.000) 5.660 2.604 ( 5.536 -1.179 0.000) 5.660 2.626 ( -2.615 5.648 0.000) 6.224 2.626 ( 2.615 5.648 0.000) 6.224 2.666 ( -1.480 -1.753 0.000) 2.294 2.666 ( 1.480 -1.753 0.000) 2.294 2.699 ( -0.981 -2.936 0.000) 3.096 2.699 ( 0.981 -2.936 0.000) 3.096 2.729 ( -3.027 3.024 0.000) 4.279 2.729 ( 3.027 3.024 0.000) 4.279 2.780 ( -0.202 0.526 0.000) 0.564 2.780 ( 0.202 0.526 0.000) 0.564 2.843 ( -3.578 -0.057 0.000) 3.578 2.843 ( 3.578 -0.057 0.000) 3.578 2.902 ( -1.231 1.622 0.000) 2.036 2.902 ( 1.231 1.622 0.000) 2.036 2.938 ( -4.309 -6.714 0.000) 7.978 2.938 ( 4.309 -6.714 0.000) 7.978 2.947 ( -1.237 2.567 0.000) 2.850 2.947 ( 1.237 2.567 0.000) 2.850 3.034 ( -2.250 -2.330 0.000) 3.239 3.034 ( 2.250 -2.330 0.000) 3.239 3.115 ( -2.240 -3.017 0.000) 3.757 3.115 ( 2.240 -3.017 0.000) 3.757 3.171 ( -0.154 -4.057 0.000) 4.059 3.171 ( 0.154 -4.057 0.000) 4.059 3.280 ( -0.208 -0.626 0.000) 0.660 3.280 ( 0.208 -0.626 0.000) 0.660 3.287 ( -0.532 0.000 0.000) 0.532 3.287 ( 0.532 0.000 0.000) 0.532 3.355 ( -2.239 -0.068 0.000) 2.240 3.355 ( 2.239 -0.068 0.000) 2.240 3.523 ( -0.699 -2.055 0.000) 2.171 3.523 ( 0.699 -2.055 0.000) 2.171 3.562 ( -1.958 -3.971 0.000) 4.427 3.562 ( 1.958 -3.971 0.000) 4.427 3.766 ( -3.223 -4.674 0.000) 5.677 3.766 ( 3.223 -4.674 0.000) 5.677 3.851 ( -3.051 -0.080 0.000) 3.052 3.851 ( 3.051 -0.080 0.000) 3.052 3.892 ( -0.326 1.513 0.000) 1.547 3.892 ( 0.326 1.513 0.000) 1.547 3.927 ( -2.799 1.452 0.000) 3.153 3.927 ( 2.799 1.452 0.000) 3.153 4.019 ( -0.756 0.768 0.000) 1.077 4.019 ( 0.756 0.768 0.000) 1.077 4.042 ( -1.279 0.471 0.000) 1.363 4.042 ( 1.279 0.471 0.000) 1.363 4.091 ( -1.023 0.976 0.000) 1.414 4.091 ( 1.023 0.976 0.000) 1.414 4.147 ( -1.427 1.205 0.000) 1.868 4.147 ( 1.427 1.205 0.000) 1.868 4.182 ( -0.421 0.993 0.000) 1.078 4.182 ( 0.421 0.993 0.000) 1.078 4.452 ( -3.745 1.666 0.000) 4.099 4.452 ( 3.745 1.666 0.000) 4.099 4.520 ( -1.528 1.589 0.000) 2.205 4.520 ( 1.528 1.589 0.000) 2.205 5.017 ( -0.221 -1.766 0.000) 1.780 5.017 ( 0.221 -1.766 0.000) 1.780 5.163 ( -4.327 -4.233 0.000) 6.053 5.163 ( 4.327 -4.233 0.000) 6.053 5.401 ( -0.242 1.047 0.000) 1.075 5.401 ( 0.242 1.047 0.000) 1.075 5.461 ( -1.427 0.597 0.000) 1.546 5.461 ( 1.427 0.597 0.000) 1.546 6.350 ( -1.472 3.279 0.000) 3.595 6.350 ( 1.472 3.279 0.000) 3.595 6.452 ( -0.825 3.367 0.000) 3.467 6.452 ( 0.825 3.367 0.000) 3.467 6.553 ( -3.074 -2.540 0.000) 3.988 6.553 ( 3.074 -2.540 0.000) 3.988 6.686 ( -3.434 -3.591 0.000) 4.969 6.686 ( 3.434 -3.591 0.000) 4.969 6.821 ( -1.957 2.218 0.000) 2.958 6.821 ( 1.957 2.218 0.000) 2.958 6.874 ( -2.253 3.074 0.000) 3.811 6.874 ( 2.253 3.074 0.000) 3.811 6.950 ( -0.338 -0.557 0.000) 0.652 6.950 ( 0.338 -0.557 0.000) 0.652 6.984 ( -1.361 0.070 0.000) 1.363 6.984 ( 1.361 0.070 0.000) 1.363 7.008 ( -0.539 -0.748 0.000) 0.922 7.008 ( 0.539 -0.748 0.000) 0.922 7.036 ( -0.845 -0.989 0.000) 1.301 7.036 ( 0.845 -0.989 0.000) 1.301 7.084 ( -0.013 0.221 0.000) 0.221 7.084 ( 0.013 0.221 0.000) 0.221 7.114 ( -0.537 -0.672 0.000) 0.860 7.114 ( 0.537 -0.672 0.000) 0.860 7.852 ( -0.162 -0.795 0.000) 0.811 7.852 ( 0.162 -0.795 0.000) 0.811 7.872 ( -0.520 -1.299 0.000) 1.400 7.872 ( 0.520 -1.299 0.000) 1.400 8.053 ( -0.578 2.075 0.000) 2.153 8.053 ( 0.578 2.075 0.000) 2.153 8.127 ( -3.042 -1.436 0.000) 3.364 8.127 ( 3.042 -1.436 0.000) 3.364 8.186 ( -3.957 1.239 0.000) 4.147 8.186 ( 3.957 1.239 0.000) 4.147 8.263 ( -1.480 -0.397 0.000) 1.532 8.263 ( 1.480 -0.397 0.000) 1.532 8.327 ( -3.198 2.861 0.000) 4.291 8.327 ( 3.198 2.861 0.000) 4.291 8.394 ( -4.116 -0.583 0.000) 4.157 8.394 ( 4.116 -0.583 0.000) 4.157 8.409 ( -1.027 -0.920 0.000) 1.379 8.409 ( 1.027 -0.920 0.000) 1.379 8.443 ( -1.312 -0.285 0.000) 1.342 8.443 ( 1.312 -0.285 0.000) 1.342 8.530 ( -1.085 -0.664 0.000) 1.272 8.530 ( 1.085 -0.664 0.000) 1.272 8.571 ( -0.922 -1.291 0.000) 1.587 8.571 ( 0.922 -1.291 0.000) 1.587 8.682 ( -0.459 2.471 0.000) 2.513 8.682 ( 0.459 2.471 0.000) 2.513 8.733 ( -1.435 0.034 0.000) 1.436 8.733 ( 1.435 0.034 0.000) 1.436 8.758 ( -1.785 1.699 0.000) 2.464 8.758 ( 1.785 1.699 0.000) 2.464 8.792 ( -1.106 -0.827 0.000) 1.381 8.792 ( 1.106 -0.827 0.000) 1.381 8.819 ( -1.229 -0.622 0.000) 1.377 8.819 ( 1.229 -0.622 0.000) 1.377 8.863 ( -0.661 0.094 0.000) 0.668 8.863 ( 0.661 0.094 0.000) 0.668 8.918 ( -0.416 0.589 0.000) 0.721 8.918 ( 0.416 0.589 0.000) 0.721 9.042 ( -1.118 0.137 0.000) 1.126 9.042 ( 1.118 0.137 0.000) 1.126 9.078 ( -0.385 0.516 0.000) 0.644 9.078 ( 0.385 0.516 0.000) 0.644 9.109 ( -0.294 0.304 0.000) 0.423 9.109 ( 0.294 0.304 0.000) 0.423 9.196 ( -0.202 1.941 0.000) 1.951 9.196 ( 0.202 1.941 0.000) 1.951 9.224 ( -2.517 1.323 0.000) 2.844 9.224 ( 2.517 1.323 0.000) 2.844 9.252 ( -1.016 -0.756 0.000) 1.267 9.252 ( 1.016 -0.756 0.000) 1.267 9.343 ( -4.142 0.991 0.000) 4.259 9.343 ( 4.142 0.991 0.000) 4.259 9.378 ( -4.500 2.739 0.000) 5.268 9.378 ( 4.500 2.739 0.000) 5.268 9.398 ( -2.876 0.477 0.000) 2.915 9.398 ( 2.876 0.477 0.000) 2.915 9.481 ( -2.364 -0.714 0.000) 2.469 9.481 ( 2.364 -0.714 0.000) 2.469 9.510 ( -1.909 -1.454 0.000) 2.399 9.510 ( 1.909 -1.454 0.000) 2.399 9.521 ( -1.351 0.236 0.000) 1.372 9.521 ( 1.351 0.236 0.000) 1.372 9.590 ( -0.697 -0.367 0.000) 0.788 9.590 ( 0.697 -0.367 0.000) 0.788 9.607 ( -1.453 0.358 0.000) 1.496 9.607 ( 1.453 0.358 0.000) 1.496 9.700 ( -2.458 2.991 0.000) 3.872 9.700 ( 2.458 2.991 0.000) 3.872 9.758 ( -2.008 -4.854 0.000) 5.253 9.758 ( 2.008 -4.854 0.000) 5.253 9.866 ( -2.199 -1.895 0.000) 2.903 9.866 ( 2.199 -1.895 0.000) 2.903 9.942 ( -2.972 0.400 0.000) 2.998 9.942 ( 2.972 0.400 0.000) 2.998 9.955 ( -1.362 1.029 0.000) 1.707 9.955 ( 1.362 1.029 0.000) 1.707 10.024 ( -1.745 -2.411 0.000) 2.977 10.024 ( 1.745 -2.411 0.000) 2.977 10.065 ( -3.339 -2.114 0.000) 3.952 10.065 ( 3.339 -2.114 0.000) 3.952 10.380 ( -0.591 2.031 0.000) 2.115 10.380 ( 0.591 2.031 0.000) 2.115 10.482 ( -1.579 2.045 0.000) 2.584 10.482 ( 1.579 2.045 0.000) 2.584 10.525 ( -2.464 -1.767 0.000) 3.032 10.525 ( 2.464 -1.767 0.000) 3.032 10.614 ( -1.448 -0.957 0.000) 1.736 10.614 ( 1.448 -0.957 0.000) 1.736 10.674 ( -3.426 1.687 0.000) 3.819 10.674 ( 3.426 1.687 0.000) 3.819 10.742 ( -1.985 0.209 0.000) 1.996 10.742 ( 1.985 0.209 0.000) 1.996 10.783 ( -0.558 -0.093 0.000) 0.565 10.783 ( 0.558 -0.093 0.000) 0.565 10.847 ( -0.096 -2.703 0.000) 2.704 10.847 ( 0.096 -2.703 0.000) 2.704 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 9.103 -19.703 0.000) 21.704 1.235 ( 9.103 19.703 0.000) 21.704 1.302 ( 11.409 -18.973 0.000) 22.139 1.302 ( 11.409 18.973 0.000) 22.139 1.808 ( -6.565 -3.763 0.000) 7.568 1.808 ( -6.565 3.763 0.000) 7.568 1.816 ( -8.304 -6.166 0.000) 10.343 1.816 ( -8.304 6.166 0.000) 10.343 1.980 ( 1.542 -9.818 0.000) 9.939 1.980 ( 1.542 9.818 0.000) 9.939 2.016 ( 6.340 -9.071 0.000) 11.067 2.016 ( 6.340 9.071 0.000) 11.067 2.153 ( 0.563 -1.703 0.000) 1.794 2.153 ( 0.563 1.703 0.000) 1.794 2.216 ( -0.016 -2.594 0.000) 2.594 2.216 ( -0.016 2.594 0.000) 2.594 2.240 ( 1.468 -2.923 0.000) 3.271 2.240 ( 1.468 2.923 0.000) 3.271 2.319 ( 1.875 -1.849 0.000) 2.633 2.319 ( 1.875 1.849 0.000) 2.633 2.352 ( -4.249 -0.544 0.000) 4.283 2.352 ( -4.249 0.544 0.000) 4.283 2.396 ( 0.115 -2.184 0.000) 2.187 2.396 ( 0.115 2.184 0.000) 2.187 2.440 ( -0.491 -1.937 0.000) 1.998 2.440 ( -0.491 1.937 0.000) 1.998 2.511 ( 0.546 -3.743 0.000) 3.783 2.511 ( 0.546 3.743 0.000) 3.783 2.529 ( 4.498 -2.014 0.000) 4.929 2.529 ( 4.498 2.014 0.000) 4.929 2.588 ( -2.224 -4.214 0.000) 4.765 2.588 ( -2.224 4.214 0.000) 4.765 2.599 ( 1.021 -5.877 0.000) 5.965 2.599 ( 1.021 5.877 0.000) 5.965 2.696 ( 2.808 -2.885 0.000) 4.026 2.696 ( 2.808 2.885 0.000) 4.026 2.705 ( -2.782 -0.336 0.000) 2.802 2.705 ( -2.782 0.336 0.000) 2.802 2.769 ( -0.393 -3.182 0.000) 3.206 2.769 ( -0.393 3.182 0.000) 3.206 2.790 ( 0.943 -3.807 0.000) 3.922 2.790 ( 0.943 3.807 0.000) 3.922 2.811 ( 1.059 -1.606 0.000) 1.924 2.811 ( 1.059 1.606 0.000) 1.924 2.866 ( -1.236 -3.339 0.000) 3.560 2.866 ( -1.236 3.339 0.000) 3.560 2.946 ( 1.726 -2.049 0.000) 2.679 2.946 ( 1.726 2.049 0.000) 2.679 3.024 ( -0.965 -3.273 0.000) 3.413 3.024 ( -0.965 3.273 0.000) 3.413 3.033 ( -2.163 -1.098 0.000) 2.426 3.033 ( -2.163 1.098 0.000) 2.426 3.107 ( -2.817 -2.137 0.000) 3.536 3.107 ( -2.817 2.137 0.000) 3.536 3.145 ( -5.563 -2.594 0.000) 6.138 3.145 ( -5.563 2.594 0.000) 6.138 3.252 ( 0.029 -3.185 0.000) 3.185 3.252 ( 0.029 3.185 0.000) 3.185 3.328 ( 3.423 -3.208 0.000) 4.691 3.328 ( 3.423 3.208 0.000) 4.691 3.382 ( -9.440 -3.171 0.000) 9.958 3.382 ( -9.440 3.171 0.000) 9.958 3.402 ( 0.935 -4.062 0.000) 4.168 3.402 ( 0.935 4.062 0.000) 4.168 3.629 ( -0.221 -3.058 0.000) 3.066 3.629 ( -0.221 3.058 0.000) 3.066 3.742 ( -5.120 -5.258 0.000) 7.338 3.742 ( -5.120 5.258 0.000) 7.338 3.850 ( -0.584 -2.150 0.000) 2.228 3.850 ( -0.584 2.150 0.000) 2.228 3.934 ( 1.637 -2.760 0.000) 3.209 3.934 ( 1.637 2.760 0.000) 3.209 3.958 ( -0.544 -2.767 0.000) 2.820 3.958 ( -0.544 2.767 0.000) 2.820 3.996 ( 0.984 -1.554 0.000) 1.840 3.996 ( 0.984 1.554 0.000) 1.840 4.052 ( -2.242 -1.007 0.000) 2.457 4.052 ( -2.242 1.007 0.000) 2.457 4.075 ( 4.190 -1.707 0.000) 4.525 4.075 ( 4.190 1.707 0.000) 4.525 4.146 ( 3.238 -1.179 0.000) 3.446 4.146 ( 3.238 1.179 0.000) 3.446 4.158 ( -0.564 -1.710 0.000) 1.801 4.158 ( -0.564 1.710 0.000) 1.801 4.459 ( 0.586 -5.188 0.000) 5.221 4.459 ( 0.586 5.188 0.000) 5.221 4.516 ( 2.483 -2.169 0.000) 3.297 4.516 ( 2.483 2.169 0.000) 3.297 5.034 ( -1.581 -1.263 0.000) 2.024 5.034 ( -1.581 1.263 0.000) 2.024 5.146 ( -4.312 -4.964 0.000) 6.575 5.146 ( -4.312 4.964 0.000) 6.575 5.428 ( 0.709 -1.291 0.000) 1.473 5.428 ( 0.709 1.291 0.000) 1.473 5.434 ( 0.825 -2.940 0.000) 3.054 5.434 ( 0.825 2.940 0.000) 3.054 6.377 ( 4.617 -3.433 0.000) 5.753 6.377 ( 4.617 3.433 0.000) 5.753 6.411 ( 1.015 -4.102 0.000) 4.226 6.411 ( 1.015 4.102 0.000) 4.226 6.576 ( -1.289 -3.657 0.000) 3.877 6.576 ( -1.289 3.657 0.000) 3.877 6.674 ( -3.664 -4.418 0.000) 5.739 6.674 ( -3.664 4.418 0.000) 5.739 6.859 ( 3.525 -2.315 0.000) 4.218 6.859 ( 3.525 2.315 0.000) 4.218 6.860 ( 2.311 -4.965 0.000) 5.477 6.860 ( 2.311 4.965 0.000) 5.477 6.936 ( -1.305 -1.312 0.000) 1.851 6.936 ( -1.305 1.312 0.000) 1.851 6.975 ( -0.804 -0.915 0.000) 1.218 6.975 ( -0.804 0.915 0.000) 1.218 7.013 ( -0.814 -2.440 0.000) 2.572 7.013 ( -0.814 2.440 0.000) 2.572 7.020 ( 0.409 -1.934 0.000) 1.976 7.020 ( 0.409 1.934 0.000) 1.976 7.104 ( -0.280 -1.126 0.000) 1.160 7.104 ( -0.280 1.126 0.000) 1.160 7.109 ( -0.606 -0.206 0.000) 0.640 7.109 ( -0.606 0.206 0.000) 0.640 7.856 ( -0.737 -0.832 0.000) 1.112 7.856 ( -0.737 0.832 0.000) 1.112 7.871 ( -1.455 -0.954 0.000) 1.740 7.871 ( -1.455 0.954 0.000) 1.740 8.043 ( 2.048 -1.072 0.000) 2.312 8.043 ( 2.048 1.072 0.000) 2.312 8.138 ( -1.597 -3.686 0.000) 4.017 8.138 ( -1.597 3.686 0.000) 4.017 8.190 ( 1.671 -3.108 0.000) 3.528 8.190 ( 1.671 3.108 0.000) 3.528 8.261 ( -1.072 -0.272 0.000) 1.106 8.261 ( -1.072 0.272 0.000) 1.106 8.298 ( 2.424 -3.145 0.000) 3.971 8.298 ( 2.424 3.145 0.000) 3.971 8.414 ( 0.707 -3.182 0.000) 3.260 8.414 ( 0.707 3.182 0.000) 3.260 8.417 ( -0.248 -1.382 0.000) 1.404 8.417 ( -0.248 1.382 0.000) 1.404 8.450 ( -1.238 -1.044 0.000) 1.619 8.450 ( -1.238 1.044 0.000) 1.619 8.532 ( -1.417 -1.872 0.000) 2.347 8.532 ( -1.417 1.872 0.000) 2.347 8.546 ( -0.225 -0.811 0.000) 0.842 8.546 ( -0.225 0.811 0.000) 0.842 8.696 ( 2.098 -0.437 0.000) 2.143 8.696 ( 2.098 0.437 0.000) 2.143 8.739 ( 0.235 -1.233 0.000) 1.256 8.739 ( 0.235 1.233 0.000) 1.256 8.752 ( 1.283 -2.289 0.000) 2.624 8.752 ( 1.283 2.289 0.000) 2.624 8.792 ( -0.300 -2.649 0.000) 2.666 8.792 ( -0.300 2.649 0.000) 2.666 8.822 ( -0.653 -0.719 0.000) 0.971 8.822 ( -0.653 0.719 0.000) 0.971 8.830 ( -0.031 -1.622 0.000) 1.623 8.830 ( -0.031 1.622 0.000) 1.623 8.979 ( 0.440 -3.655 0.000) 3.681 8.979 ( 0.440 3.655 0.000) 3.681 9.003 ( -0.017 -3.620 0.000) 3.620 9.003 ( -0.017 3.620 0.000) 3.620 9.093 ( 1.169 -0.595 0.000) 1.312 9.093 ( 1.169 0.595 0.000) 1.312 9.093 ( 0.072 -1.012 0.000) 1.015 9.093 ( 0.072 1.012 0.000) 1.015 9.196 ( 1.324 -0.589 0.000) 1.449 9.196 ( 1.324 0.589 0.000) 1.449 9.231 ( 0.029 -1.510 0.000) 1.510 9.231 ( 0.029 1.510 0.000) 1.510 9.273 ( 1.680 -2.159 0.000) 2.736 9.273 ( 1.680 2.159 0.000) 2.736 9.339 ( 0.085 -5.059 0.000) 5.060 9.339 ( 0.085 5.059 0.000) 5.060 9.356 ( 2.367 -3.501 0.000) 4.226 9.356 ( 2.367 3.501 0.000) 4.226 9.409 ( 1.608 -3.211 0.000) 3.591 9.409 ( 1.608 3.211 0.000) 3.591 9.455 ( -2.648 -0.385 0.000) 2.676 9.455 ( -2.648 0.385 0.000) 2.676 9.505 ( 1.221 -2.956 0.000) 3.199 9.505 ( 1.221 2.956 0.000) 3.199 9.544 ( -1.146 -1.057 0.000) 1.559 9.544 ( -1.146 1.057 0.000) 1.559 9.583 ( -0.526 -0.514 0.000) 0.736 9.583 ( -0.526 0.514 0.000) 0.736 9.636 ( 2.698 -1.757 0.000) 3.220 9.636 ( 2.698 1.757 0.000) 3.220 9.641 ( -1.551 -5.265 0.000) 5.488 9.641 ( -1.551 5.265 0.000) 5.488 9.803 ( -2.474 -3.733 0.000) 4.478 9.803 ( -2.474 3.733 0.000) 4.478 9.859 ( -1.533 -3.225 0.000) 3.570 9.859 ( -1.533 3.225 0.000) 3.570 9.952 ( 0.858 -1.375 0.000) 1.621 9.952 ( 0.858 1.375 0.000) 1.621 9.952 ( 0.201 -1.815 0.000) 1.826 9.952 ( 0.201 1.815 0.000) 1.826 10.016 ( -2.801 -3.349 0.000) 4.366 10.016 ( -2.801 3.349 0.000) 4.366 10.065 ( -1.698 -3.610 0.000) 3.989 10.065 ( -1.698 3.610 0.000) 3.989 10.388 ( 2.363 -1.995 0.000) 3.093 10.388 ( 2.363 1.995 0.000) 3.093 10.476 ( 0.503 -3.017 0.000) 3.058 10.476 ( 0.503 3.017 0.000) 3.058 10.536 ( -0.281 -2.882 0.000) 2.895 10.536 ( -0.281 2.882 0.000) 2.895 10.579 ( -0.764 -2.801 0.000) 2.903 10.579 ( -0.764 2.801 0.000) 2.903 10.687 ( 1.071 -2.533 0.000) 2.750 10.687 ( 1.071 2.533 0.000) 2.750 10.751 ( 0.338 -2.045 0.000) 2.073 10.751 ( 0.338 2.045 0.000) 2.073 10.783 ( 0.099 -0.854 0.000) 0.860 10.783 ( 0.099 0.854 0.000) 0.860 10.845 ( -2.912 -0.267 0.000) 2.924 10.845 ( -2.912 0.267 0.000) 2.924 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -4.537 -13.850 0.000) 14.575 1.441 ( 4.537 -13.850 0.000) 14.575 1.441 ( -4.537 13.850 0.000) 14.575 1.441 ( 4.537 13.850 0.000) 14.575 1.661 ( -1.547 -11.872 0.000) 11.972 1.661 ( 1.547 -11.872 0.000) 11.972 1.661 ( -1.547 11.872 0.000) 11.972 1.661 ( 1.547 11.872 0.000) 11.972 2.082 ( -5.454 -3.886 0.000) 6.697 2.082 ( 5.454 -3.886 0.000) 6.697 2.082 ( -5.454 3.886 0.000) 6.697 2.082 ( 5.454 3.886 0.000) 6.697 2.191 ( -5.934 -5.474 0.000) 8.073 2.191 ( 5.934 -5.474 0.000) 8.073 2.191 ( -5.934 5.474 0.000) 8.073 2.191 ( 5.934 5.474 0.000) 8.073 2.276 ( -1.131 -6.772 0.000) 6.865 2.276 ( 1.131 -6.772 0.000) 6.865 2.276 ( -1.131 6.772 0.000) 6.865 2.276 ( 1.131 6.772 0.000) 6.865 2.355 ( -3.136 -1.325 0.000) 3.404 2.355 ( -3.136 1.325 0.000) 3.404 2.355 ( 3.136 -1.325 0.000) 3.404 2.355 ( 3.136 1.325 0.000) 3.404 2.484 ( -3.900 -4.631 0.000) 6.054 2.484 ( 3.900 -4.631 0.000) 6.054 2.484 ( -3.900 4.631 0.000) 6.054 2.484 ( 3.900 4.631 0.000) 6.054 2.566 ( -2.424 -4.156 0.000) 4.811 2.566 ( 2.424 -4.156 0.000) 4.811 2.566 ( -2.424 4.156 0.000) 4.811 2.566 ( 2.424 4.156 0.000) 4.811 2.671 ( -2.216 -2.741 0.000) 3.524 2.671 ( 2.216 -2.741 0.000) 3.524 2.671 ( -2.216 2.741 0.000) 3.524 2.671 ( 2.216 2.741 0.000) 3.524 2.752 ( -3.506 -2.684 0.000) 4.415 2.752 ( 3.506 -2.684 0.000) 4.415 2.752 ( -3.506 2.684 0.000) 4.415 2.752 ( 3.506 2.684 0.000) 4.415 2.812 ( -1.895 -4.538 0.000) 4.918 2.812 ( 1.895 -4.538 0.000) 4.918 2.812 ( -1.895 4.538 0.000) 4.918 2.812 ( 1.895 4.538 0.000) 4.918 2.876 ( -3.563 -2.814 0.000) 4.540 2.876 ( 3.563 -2.814 0.000) 4.540 2.876 ( -3.563 2.814 0.000) 4.540 2.876 ( 3.563 2.814 0.000) 4.540 3.006 ( -0.975 -1.241 0.000) 1.578 3.006 ( 0.975 -1.241 0.000) 1.578 3.006 ( -0.975 1.241 0.000) 1.578 3.006 ( 0.975 1.241 0.000) 1.578 3.067 ( -0.754 -3.840 0.000) 3.913 3.067 ( 0.754 -3.840 0.000) 3.913 3.067 ( -0.754 3.840 0.000) 3.913 3.067 ( 0.754 3.840 0.000) 3.913 3.255 ( -0.993 -2.786 0.000) 2.958 3.255 ( 0.993 -2.786 0.000) 2.958 3.255 ( -0.993 2.786 0.000) 2.958 3.255 ( 0.993 2.786 0.000) 2.958 3.402 ( -1.912 -2.672 0.000) 3.286 3.402 ( 1.912 -2.672 0.000) 3.286 3.402 ( -1.912 2.672 0.000) 3.286 3.402 ( 1.912 2.672 0.000) 3.286 3.653 ( -2.249 -5.588 0.000) 6.023 3.653 ( 2.249 -5.588 0.000) 6.023 3.653 ( -2.249 5.588 0.000) 6.023 3.653 ( 2.249 5.588 0.000) 6.023 3.879 ( -3.115 -2.226 0.000) 3.829 3.879 ( 3.115 -2.226 0.000) 3.829 3.879 ( -3.115 2.226 0.000) 3.829 3.879 ( 3.115 2.226 0.000) 3.829 3.983 ( -1.206 -2.918 0.000) 3.157 3.983 ( 1.206 -2.918 0.000) 3.157 3.983 ( -1.206 2.918 0.000) 3.157 3.983 ( 1.206 2.918 0.000) 3.157 4.085 ( -3.479 -1.688 0.000) 3.867 4.085 ( -3.479 1.688 0.000) 3.867 4.085 ( 3.479 -1.688 0.000) 3.867 4.085 ( 3.479 1.688 0.000) 3.867 4.176 ( -1.288 -1.279 0.000) 1.815 4.176 ( 1.288 -1.279 0.000) 1.815 4.176 ( -1.288 1.279 0.000) 1.815 4.176 ( 1.288 1.279 0.000) 1.815 4.504 ( -2.838 -2.380 0.000) 3.704 4.504 ( 2.838 -2.380 0.000) 3.704 4.504 ( -2.838 2.380 0.000) 3.704 4.504 ( 2.838 2.380 0.000) 3.704 5.053 ( -3.307 -4.522 0.000) 5.602 5.053 ( 3.307 -4.522 0.000) 5.602 5.053 ( -3.307 4.522 0.000) 5.602 5.053 ( 3.307 4.522 0.000) 5.602 5.440 ( -0.243 -2.000 0.000) 2.014 5.440 ( 0.243 -2.000 0.000) 2.014 5.440 ( -0.243 2.000 0.000) 2.014 5.440 ( 0.243 2.000 0.000) 2.014 6.435 ( -0.259 -3.903 0.000) 3.912 6.435 ( 0.259 -3.903 0.000) 3.912 6.435 ( -0.259 3.903 0.000) 3.912 6.435 ( 0.259 3.903 0.000) 3.912 6.590 ( -3.254 -4.715 0.000) 5.729 6.590 ( 3.254 -4.715 0.000) 5.729 6.590 ( -3.254 4.715 0.000) 5.729 6.590 ( 3.254 4.715 0.000) 5.729 6.899 ( -0.691 -4.365 0.000) 4.419 6.899 ( 0.691 -4.365 0.000) 4.419 6.899 ( -0.691 4.365 0.000) 4.419 6.899 ( 0.691 4.365 0.000) 4.419 6.935 ( -1.892 -2.522 0.000) 3.153 6.935 ( 1.892 -2.522 0.000) 3.153 6.935 ( -1.892 2.522 0.000) 3.153 6.935 ( 1.892 2.522 0.000) 3.153 7.018 ( -0.523 -2.024 0.000) 2.090 7.018 ( 0.523 -2.024 0.000) 2.090 7.018 ( -0.523 2.024 0.000) 2.090 7.018 ( 0.523 2.024 0.000) 2.090 7.100 ( -0.059 -0.953 0.000) 0.954 7.100 ( 0.059 -0.953 0.000) 0.954 7.100 ( -0.059 0.953 0.000) 0.954 7.100 ( 0.059 0.953 0.000) 0.954 7.848 ( -0.338 -0.565 0.000) 0.658 7.848 ( 0.338 -0.565 0.000) 0.658 7.848 ( -0.338 0.565 0.000) 0.658 7.848 ( 0.338 0.565 0.000) 0.658 8.096 ( -2.249 -1.582 0.000) 2.750 8.096 ( 2.249 -1.582 0.000) 2.750 8.096 ( -2.249 1.582 0.000) 2.750 8.096 ( 2.249 1.582 0.000) 2.750 8.227 ( -1.813 -2.395 0.000) 3.003 8.227 ( 1.813 -2.395 0.000) 3.003 8.227 ( -1.813 2.395 0.000) 3.003 8.227 ( 1.813 2.395 0.000) 3.003 8.375 ( -3.986 -1.417 0.000) 4.231 8.375 ( -3.986 1.417 0.000) 4.231 8.375 ( 3.986 -1.417 0.000) 4.231 8.375 ( 3.986 1.417 0.000) 4.231 8.422 ( -0.048 -1.617 0.000) 1.618 8.422 ( 0.048 -1.617 0.000) 1.618 8.422 ( -0.048 1.617 0.000) 1.618 8.422 ( 0.048 1.617 0.000) 1.618 8.536 ( -0.708 -1.331 0.000) 1.508 8.536 ( 0.708 -1.331 0.000) 1.508 8.536 ( -0.708 1.331 0.000) 1.508 8.536 ( 0.708 1.331 0.000) 1.508 8.725 ( -1.008 -0.964 0.000) 1.395 8.725 ( 1.008 -0.964 0.000) 1.395 8.725 ( -1.008 0.964 0.000) 1.395 8.725 ( 1.008 0.964 0.000) 1.395 8.789 ( -1.404 -1.458 0.000) 2.024 8.789 ( 1.404 -1.458 0.000) 2.024 8.789 ( -1.404 1.458 0.000) 2.024 8.789 ( 1.404 1.458 0.000) 2.024 8.817 ( -0.922 -2.569 0.000) 2.729 8.817 ( 0.922 -2.569 0.000) 2.729 8.817 ( -0.922 2.569 0.000) 2.729 8.817 ( 0.922 2.569 0.000) 2.729 8.994 ( -0.741 -3.785 0.000) 3.857 8.994 ( 0.741 -3.785 0.000) 3.857 8.994 ( -0.741 3.785 0.000) 3.857 8.994 ( 0.741 3.785 0.000) 3.857 9.100 ( -0.368 -1.010 0.000) 1.075 9.100 ( 0.368 -1.010 0.000) 1.075 9.100 ( -0.368 1.010 0.000) 1.075 9.100 ( 0.368 1.010 0.000) 1.075 9.226 ( -0.876 -1.154 0.000) 1.449 9.226 ( 0.876 -1.154 0.000) 1.449 9.226 ( -0.876 1.154 0.000) 1.449 9.226 ( 0.876 1.154 0.000) 1.449 9.306 ( -2.129 -4.472 0.000) 4.953 9.306 ( 2.129 -4.472 0.000) 4.953 9.306 ( -2.129 4.472 0.000) 4.953 9.306 ( 2.129 4.472 0.000) 4.953 9.413 ( -1.970 -2.577 0.000) 3.244 9.413 ( 1.970 -2.577 0.000) 3.244 9.413 ( -1.970 2.577 0.000) 3.244 9.413 ( 1.970 2.577 0.000) 3.244 9.480 ( -3.990 -3.494 0.000) 5.304 9.480 ( 3.990 -3.494 0.000) 5.304 9.480 ( -3.990 3.494 0.000) 5.304 9.480 ( 3.990 3.494 0.000) 5.304 9.537 ( -2.138 -2.658 0.000) 3.411 9.537 ( 2.138 -2.658 0.000) 3.411 9.537 ( -2.138 2.658 0.000) 3.411 9.537 ( 2.138 2.658 0.000) 3.411 9.660 ( -1.351 -3.721 0.000) 3.959 9.660 ( 1.351 -3.721 0.000) 3.959 9.660 ( -1.351 3.721 0.000) 3.959 9.660 ( 1.351 3.721 0.000) 3.959 9.802 ( -2.741 -4.500 0.000) 5.269 9.802 ( 2.741 -4.500 0.000) 5.269 9.802 ( -2.741 4.500 0.000) 5.269 9.802 ( 2.741 4.500 0.000) 5.269 9.949 ( -0.075 -1.561 0.000) 1.563 9.949 ( 0.075 -1.561 0.000) 1.563 9.949 ( -0.075 1.561 0.000) 1.563 9.949 ( 0.075 1.561 0.000) 1.563 10.018 ( -2.034 -1.871 0.000) 2.763 10.018 ( 2.034 -1.871 0.000) 2.763 10.018 ( -2.034 1.871 0.000) 2.763 10.018 ( 2.034 1.871 0.000) 2.763 10.449 ( -2.571 -3.770 0.000) 4.563 10.449 ( 2.571 -3.770 0.000) 4.563 10.449 ( -2.571 3.770 0.000) 4.563 10.449 ( 2.571 3.770 0.000) 4.563 10.551 ( -1.462 -3.134 0.000) 3.459 10.551 ( 1.462 -3.134 0.000) 3.459 10.551 ( -1.462 3.134 0.000) 3.459 10.551 ( 1.462 3.134 0.000) 3.459 10.734 ( -2.300 -1.855 0.000) 2.955 10.734 ( 2.300 -1.855 0.000) 2.955 10.734 ( -2.300 1.855 0.000) 2.955 10.734 ( 2.300 1.855 0.000) 2.955 10.792 ( -1.146 -1.646 0.000) 2.006 10.792 ( 1.146 -1.646 0.000) 2.006 10.792 ( -1.146 1.646 0.000) 2.006 10.792 ( 1.146 1.646 0.000) 2.006 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 14.203 14.203 14.203) 24.600 1.039 ( 14.203 14.203 14.203) 24.600 1.550 ( 17.957 17.957 17.957) 31.102 1.660 ( -1.667 -1.667 -1.667) 2.888 1.660 ( -1.667 -1.667 -1.667) 2.888 1.688 ( -0.548 -0.548 -0.548) 0.949 1.801 ( -1.992 -1.992 -1.992) 3.451 1.801 ( -1.992 -1.992 -1.992) 3.451 1.868 ( -3.350 -3.350 -3.350) 5.802 2.034 ( -1.872 -1.872 -1.872) 3.242 2.034 ( -1.872 -1.872 -1.872) 3.242 2.071 ( 1.961 1.961 1.961) 3.397 2.107 ( -1.090 -1.090 -1.090) 1.887 2.107 ( -1.090 -1.090 -1.090) 1.887 2.133 ( -0.891 -0.891 -0.891) 1.544 2.247 ( -2.394 -2.394 -2.394) 4.147 2.247 ( -2.394 -2.394 -2.394) 4.147 2.291 ( -0.637 -0.637 -0.637) 1.102 2.304 ( 1.282 1.282 1.282) 2.221 2.304 ( 1.282 1.282 1.282) 2.221 2.343 ( 0.060 0.060 0.060) 0.104 2.403 ( 0.881 0.881 0.881) 1.526 2.403 ( 0.881 0.881 0.881) 1.526 2.416 ( 0.983 0.983 0.983) 1.702 2.487 ( 0.214 0.214 0.214) 0.371 2.487 ( 0.214 0.214 0.214) 0.371 2.487 ( 0.380 0.380 0.380) 0.658 2.517 ( -1.433 -1.433 -1.433) 2.482 2.527 ( 0.628 0.628 0.628) 1.087 2.527 ( 0.628 0.628 0.628) 1.087 2.585 ( 0.889 0.889 0.889) 1.540 2.585 ( 0.889 0.889 0.889) 1.540 2.616 ( 1.820 1.820 1.820) 3.153 2.616 ( 1.820 1.820 1.820) 3.153 2.630 ( -1.127 -1.127 -1.127) 1.952 2.685 ( 0.125 0.125 0.125) 0.216 2.686 ( -0.763 -0.763 -0.763) 1.322 2.686 ( -0.763 -0.763 -0.763) 1.322 2.736 ( -0.247 -0.247 -0.247) 0.427 2.744 ( -0.274 -0.274 -0.274) 0.474 2.744 ( -0.274 -0.274 -0.274) 0.474 2.832 ( -0.078 -0.078 -0.078) 0.135 2.832 ( -0.078 -0.078 -0.078) 0.135 2.875 ( 0.222 0.222 0.222) 0.385 2.897 ( 0.075 0.075 0.075) 0.129 2.897 ( 0.075 0.075 0.075) 0.129 2.944 ( 3.380 3.380 3.380) 5.855 2.964 ( -1.306 -1.306 -1.306) 2.263 2.964 ( -1.306 -1.306 -1.306) 2.263 2.975 ( -0.551 -0.551 -0.551) 0.954 3.027 ( -3.250 -3.250 -3.250) 5.629 3.027 ( -3.250 -3.250 -3.250) 5.629 3.093 ( -2.079 -2.079 -2.079) 3.602 3.134 ( -1.017 -1.017 -1.017) 1.761 3.134 ( -1.017 -1.017 -1.017) 1.761 3.154 ( 1.117 1.117 1.117) 1.935 3.259 ( -3.935 -3.935 -3.935) 6.815 3.305 ( 1.480 1.480 1.480) 2.563 3.305 ( 1.480 1.480 1.480) 2.563 3.340 ( -0.920 -0.920 -0.920) 1.593 3.340 ( -0.920 -0.920 -0.920) 1.593 3.444 ( -2.980 -2.980 -2.980) 5.161 3.498 ( -4.640 -4.640 -4.640) 8.037 3.498 ( -4.640 -4.640 -4.640) 8.037 3.525 ( -2.022 -2.022 -2.022) 3.503 3.632 ( -0.640 -0.640 -0.640) 1.109 3.632 ( -0.640 -0.640 -0.640) 1.109 3.739 ( -2.857 -2.857 -2.857) 4.949 3.840 ( -0.048 -0.048 -0.048) 0.083 3.840 ( -0.048 -0.048 -0.048) 0.083 3.869 ( -0.739 -0.739 -0.739) 1.280 3.922 ( 0.419 0.419 0.419) 0.725 3.922 ( 0.419 0.419 0.419) 0.725 3.983 ( -1.012 -1.012 -1.012) 1.753 4.030 ( -0.508 -0.508 -0.508) 0.881 4.030 ( -0.508 -0.508 -0.508) 0.881 4.058 ( 1.710 1.710 1.710) 2.962 4.080 ( 2.650 2.650 2.650) 4.590 4.082 ( 1.864 1.864 1.864) 3.229 4.082 ( 1.864 1.864 1.864) 3.229 4.136 ( 1.324 1.324 1.324) 2.293 4.136 ( 1.324 1.324 1.324) 2.293 4.189 ( 0.382 0.382 0.382) 0.661 4.189 ( 0.382 0.382 0.382) 0.661 4.361 ( 3.579 3.579 3.579) 6.198 4.485 ( 1.128 1.128 1.128) 1.953 4.550 ( 1.082 1.082 1.082) 1.873 4.550 ( 1.082 1.082 1.082) 1.873 5.021 ( -2.668 -2.668 -2.668) 4.621 5.030 ( -3.194 -3.194 -3.194) 5.532 5.030 ( -3.194 -3.194 -3.194) 5.532 5.205 ( -4.539 -4.539 -4.539) 7.862 5.412 ( 1.367 1.367 1.367) 2.367 5.412 ( 1.367 1.367 1.367) 2.367 5.414 ( 1.116 1.116 1.116) 1.934 5.489 ( -0.065 -0.065 -0.065) 0.113 6.340 ( 1.489 1.489 1.489) 2.579 6.419 ( 3.314 3.314 3.314) 5.740 6.419 ( 3.314 3.314 3.314) 5.740 6.515 ( -2.044 -2.044 -2.044) 3.540 6.522 ( -0.244 -0.244 -0.244) 0.423 6.522 ( -0.244 -0.244 -0.244) 0.423 6.673 ( 1.781 1.781 1.781) 3.084 6.786 ( 1.108 1.108 1.108) 1.919 6.786 ( 1.108 1.108 1.108) 1.919 6.802 ( -2.107 -2.107 -2.107) 3.650 6.888 ( 0.603 0.603 0.603) 1.044 6.888 ( 0.603 0.603 0.603) 1.044 6.948 ( -0.696 -0.696 -0.696) 1.206 6.962 ( -0.375 -0.375 -0.375) 0.649 6.962 ( -0.375 -0.375 -0.375) 0.649 7.003 ( 1.314 1.314 1.314) 2.277 7.005 ( -0.721 -0.721 -0.721) 1.249 7.005 ( -0.721 -0.721 -0.721) 1.249 7.044 ( -0.597 -0.597 -0.597) 1.034 7.044 ( -0.622 -0.622 -0.622) 1.077 7.044 ( -0.622 -0.622 -0.622) 1.077 7.086 ( 0.005 0.005 0.005) 0.008 7.086 ( 0.005 0.005 0.005) 0.008 7.100 ( 0.094 0.094 0.094) 0.164 7.852 ( -0.598 -0.598 -0.598) 1.035 7.852 ( -0.598 -0.598 -0.598) 1.035 7.873 ( -0.951 -0.951 -0.951) 1.647 7.907 ( -1.101 -1.101 -1.101) 1.907 8.036 ( 0.399 0.399 0.399) 0.692 8.036 ( 0.399 0.399 0.399) 0.692 8.102 ( 0.076 0.076 0.076) 0.131 8.102 ( 0.076 0.076 0.076) 0.131 8.222 ( -0.194 -0.194 -0.194) 0.336 8.222 ( -0.194 -0.194 -0.194) 0.336 8.234 ( 2.586 2.586 2.586) 4.479 8.304 ( 0.952 0.952 0.952) 1.648 8.304 ( 0.952 0.952 0.952) 1.648 8.321 ( 1.252 1.252 1.252) 2.169 8.360 ( -0.060 -0.060 -0.060) 0.104 8.409 ( -0.239 -0.239 -0.239) 0.413 8.409 ( -0.239 -0.239 -0.239) 0.413 8.434 ( 0.526 0.526 0.526) 0.910 8.460 ( -0.939 -0.939 -0.939) 1.626 8.460 ( -0.939 -0.939 -0.939) 1.626 8.496 ( -0.574 -0.574 -0.574) 0.993 8.548 ( -1.042 -1.042 -1.042) 1.806 8.548 ( -1.042 -1.042 -1.042) 1.806 8.552 ( -1.509 -1.509 -1.509) 2.614 8.700 ( 1.661 1.661 1.661) 2.877 8.700 ( 1.661 1.661 1.661) 2.877 8.711 ( 1.196 1.196 1.196) 2.072 8.732 ( 0.821 0.821 0.821) 1.422 8.732 ( 0.821 0.821 0.821) 1.422 8.774 ( 0.747 0.747 0.747) 1.294 8.801 ( -0.469 -0.469 -0.469) 0.812 8.801 ( -0.469 -0.469 -0.469) 0.812 8.818 ( 0.083 0.083 0.083) 0.144 8.849 ( -0.248 -0.248 -0.248) 0.429 8.849 ( -0.248 -0.248 -0.248) 0.429 8.860 ( -1.095 -1.095 -1.095) 1.896 8.910 ( 1.624 1.624 1.624) 2.813 8.910 ( 1.624 1.624 1.624) 2.813 9.040 ( -0.162 -0.162 -0.162) 0.280 9.040 ( -0.162 -0.162 -0.162) 0.280 9.087 ( 0.811 0.811 0.811) 1.405 9.103 ( 0.740 0.740 0.740) 1.281 9.103 ( 0.740 0.740 0.740) 1.281 9.109 ( 0.798 0.798 0.798) 1.382 9.203 ( 0.587 0.587 0.587) 1.017 9.203 ( 0.587 0.587 0.587) 1.017 9.213 ( 1.733 1.733 1.733) 3.002 9.246 ( 1.419 1.419 1.419) 2.458 9.246 ( 1.419 1.419 1.419) 2.458 9.260 ( 1.019 1.019 1.019) 1.765 9.295 ( 1.232 1.232 1.232) 2.134 9.295 ( 1.232 1.232 1.232) 2.134 9.370 ( -0.201 -0.201 -0.201) 0.349 9.433 ( 1.664 1.664 1.664) 2.882 9.445 ( -1.153 -1.153 -1.153) 1.997 9.445 ( -1.153 -1.153 -1.153) 1.997 9.467 ( -1.028 -1.028 -1.028) 1.781 9.467 ( -1.028 -1.028 -1.028) 1.781 9.497 ( 0.042 0.042 0.042) 0.073 9.514 ( -0.093 -0.093 -0.093) 0.161 9.514 ( -0.093 -0.093 -0.093) 0.161 9.559 ( 0.133 0.133 0.133) 0.230 9.573 ( -0.421 -0.421 -0.421) 0.729 9.573 ( -0.421 -0.421 -0.421) 0.729 9.614 ( -0.156 -0.156 -0.156) 0.271 9.637 ( -0.026 -0.026 -0.026) 0.045 9.669 ( -0.382 -0.382 -0.382) 0.662 9.669 ( -0.382 -0.382 -0.382) 0.662 9.785 ( -1.038 -1.038 -1.038) 1.798 9.785 ( -1.038 -1.038 -1.038) 1.798 9.789 ( -1.294 -1.294 -1.294) 2.241 9.885 ( -1.620 -1.620 -1.620) 2.806 9.901 ( 0.322 0.322 0.322) 0.557 9.901 ( 0.322 0.322 0.322) 0.557 9.970 ( -0.438 -0.438 -0.438) 0.759 9.989 ( -1.313 -1.313 -1.313) 2.275 10.009 ( 0.165 0.165 0.165) 0.286 10.009 ( 0.165 0.165 0.165) 0.286 10.073 ( -1.977 -1.977 -1.977) 3.425 10.153 ( -2.639 -2.639 -2.639) 4.570 10.370 ( -0.400 -0.400 -0.400) 0.692 10.370 ( -0.400 -0.400 -0.400) 0.692 10.433 ( -0.286 -0.286 -0.286) 0.495 10.433 ( -0.286 -0.286 -0.286) 0.495 10.576 ( 1.091 1.091 1.091) 1.890 10.576 ( 1.091 1.091 1.091) 1.890 10.592 ( 3.411 3.411 3.411) 5.909 10.606 ( 1.179 1.179 1.179) 2.042 10.606 ( 1.179 1.179 1.179) 2.042 10.706 ( 0.535 0.535 0.535) 0.927 10.750 ( -1.037 -1.037 -1.037) 1.796 10.750 ( -1.037 -1.037 -1.037) 1.796 10.811 ( -1.294 -1.294 -1.294) 2.241 10.817 ( -1.101 -1.101 -1.101) 1.907 10.817 ( -1.101 -1.101 -1.101) 1.907 10.832 ( -1.071 -1.071 -1.071) 1.855 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( -4.327 7.937 10.850) 14.122 1.330 ( 4.327 7.937 10.850) 14.122 1.444 ( -5.949 10.900 7.601) 14.559 1.444 ( 5.949 10.900 7.601) 14.559 1.797 ( -1.621 -3.713 -4.602) 6.132 1.797 ( 1.621 -3.713 -4.602) 6.132 1.811 ( -4.475 -5.842 -2.147) 7.666 1.811 ( 4.475 -5.842 -2.147) 7.666 1.942 ( -5.810 4.276 -1.569) 7.382 1.942 ( 5.810 4.276 -1.569) 7.382 2.004 ( -5.569 -0.632 1.857) 5.905 2.004 ( 5.569 -0.632 1.857) 5.905 2.127 ( -4.154 -2.261 -2.205) 5.218 2.127 ( 4.154 -2.261 -2.205) 5.218 2.201 ( -2.850 -3.446 -2.666) 5.206 2.201 ( 2.850 -3.446 -2.666) 5.206 2.222 ( -3.461 1.575 1.746) 4.184 2.222 ( 3.461 1.575 1.746) 4.184 2.325 ( -0.660 1.412 1.086) 1.900 2.325 ( 0.660 1.412 1.086) 1.900 2.384 ( -4.739 2.213 3.748) 6.434 2.384 ( 4.739 2.213 3.748) 6.434 2.419 ( -0.799 -1.223 0.745) 1.640 2.419 ( 0.799 -1.223 0.745) 1.640 2.462 ( -2.213 1.773 0.585) 2.895 2.462 ( 2.213 1.773 0.585) 2.895 2.519 ( -3.916 1.569 -1.323) 4.421 2.519 ( 3.916 1.569 -1.323) 4.421 2.537 ( -3.957 -0.024 -2.284) 4.569 2.537 ( 3.957 -0.024 -2.284) 4.569 2.570 ( -2.141 -1.309 1.110) 2.744 2.570 ( 2.141 -1.309 1.110) 2.744 2.623 ( -1.363 1.011 -0.059) 1.698 2.623 ( 1.363 1.011 -0.059) 1.698 2.649 ( -3.328 -1.264 0.348) 3.577 2.649 ( 3.328 -1.264 0.348) 3.577 2.699 ( -1.566 -2.154 -0.149) 2.667 2.699 ( 1.566 -2.154 -0.149) 2.667 2.739 ( -2.045 0.879 -1.635) 2.762 2.739 ( 2.045 0.879 -1.635) 2.762 2.777 ( -0.734 0.411 -0.502) 0.980 2.777 ( 0.734 0.411 -0.502) 0.980 2.854 ( -3.129 1.633 0.414) 3.553 2.854 ( 3.129 1.633 0.414) 3.553 2.906 ( -3.068 0.344 2.096) 3.732 2.906 ( 3.068 0.344 2.096) 3.732 2.926 ( -0.806 -2.581 -0.483) 2.747 2.926 ( 0.806 -2.581 -0.483) 2.747 2.963 ( -1.737 1.005 0.547) 2.080 2.963 ( 1.737 1.005 0.547) 2.080 3.030 ( -2.685 -2.561 -0.445) 3.737 3.030 ( 2.685 -2.561 -0.445) 3.737 3.083 ( -2.645 -1.090 -0.772) 2.963 3.083 ( 2.645 -1.090 -0.772) 2.963 3.160 ( -2.617 -0.311 -2.888) 3.910 3.160 ( 2.617 -0.311 -2.888) 3.910 3.231 ( -5.378 -1.561 -2.835) 6.277 3.231 ( 5.378 -1.561 -2.835) 6.277 3.324 ( -3.435 -1.945 2.677) 4.769 3.324 ( 3.435 -1.945 2.677) 4.769 3.359 ( -2.572 -1.869 -1.868) 3.687 3.359 ( 2.572 -1.869 -1.868) 3.687 3.425 ( -2.352 0.936 -6.756) 7.215 3.425 ( 2.352 0.936 -6.756) 7.215 3.557 ( -3.188 -3.278 1.015) 4.684 3.557 ( 3.188 -3.278 1.015) 4.684 3.711 ( -3.145 -3.057 -3.384) 5.540 3.711 ( 3.145 -3.057 -3.384) 5.540 3.818 ( -1.567 0.370 -0.900) 1.844 3.818 ( 1.567 0.370 -0.900) 1.844 3.912 ( -2.900 -1.353 2.143) 3.851 3.912 ( 2.900 -1.353 2.143) 3.851 3.958 ( -0.685 -0.713 -2.088) 2.311 3.958 ( 0.685 -0.713 -2.088) 2.311 4.000 ( -1.038 1.112 0.034) 1.522 4.000 ( 1.038 1.112 0.034) 1.522 4.097 ( -1.213 2.388 2.696) 3.801 4.097 ( 1.213 2.388 2.696) 3.801 4.109 ( -0.621 1.144 2.880) 3.161 4.109 ( 0.621 1.144 2.880) 3.161 4.158 ( -1.356 2.263 1.088) 2.854 4.158 ( 1.356 2.263 1.088) 2.854 4.193 ( -1.004 0.804 0.029) 1.287 4.193 ( 1.004 0.804 0.029) 1.287 4.468 ( -4.447 2.029 1.801) 5.209 4.468 ( 4.447 2.029 1.801) 5.209 4.551 ( -1.131 1.451 1.700) 2.505 4.551 ( 1.131 1.451 1.700) 2.505 4.966 ( -0.297 -3.640 -3.013) 4.735 4.966 ( 0.297 -3.640 -3.013) 4.735 5.089 ( -5.169 -5.081 -5.655) 9.193 5.089 ( 5.169 -5.081 -5.655) 9.193 5.424 ( -0.414 0.759 1.426) 1.668 5.424 ( 0.414 0.759 1.426) 1.668 5.461 ( -2.092 0.507 -0.188) 2.160 5.461 ( 2.092 0.507 -0.188) 2.160 6.394 ( -3.250 2.038 2.963) 4.847 6.394 ( 3.250 2.038 2.963) 4.847 6.480 ( -2.035 3.329 1.063) 4.044 6.480 ( 2.035 3.329 1.063) 4.044 6.543 ( -1.609 -0.146 1.389) 2.131 6.543 ( 1.609 -0.146 1.389) 2.131 6.711 ( -3.268 0.594 0.148) 3.325 6.711 ( 3.268 0.594 0.148) 3.325 6.825 ( -1.494 -0.069 1.494) 2.114 6.825 ( 1.494 -0.069 1.494) 2.114 6.887 ( -2.798 1.107 0.453) 3.042 6.887 ( 2.798 1.107 0.453) 3.042 6.943 ( -0.413 0.598 -0.020) 0.727 6.943 ( 0.413 0.598 -0.020) 0.727 6.971 ( -1.632 -0.626 -1.070) 2.050 6.971 ( 1.632 -0.626 -1.070) 2.050 7.007 ( -0.655 -1.051 -0.400) 1.302 7.007 ( 0.655 -1.051 -0.400) 1.302 7.033 ( -0.727 -0.508 -1.490) 1.734 7.033 ( 0.727 -0.508 -1.490) 1.734 7.064 ( -1.237 -0.992 -0.254) 1.607 7.064 ( 1.237 -0.992 -0.254) 1.607 7.104 ( -0.420 -0.922 -0.855) 1.325 7.104 ( 0.420 -0.922 -0.855) 1.325 7.847 ( -0.260 -0.306 -0.206) 0.451 7.847 ( 0.260 -0.306 -0.206) 0.451 7.871 ( -1.238 -0.452 -0.450) 1.393 7.871 ( 1.238 -0.452 -0.450) 1.393 8.042 ( -0.519 0.332 0.042) 0.618 8.042 ( 0.519 0.332 0.042) 0.618 8.107 ( -0.821 -2.136 -1.942) 3.002 8.107 ( 0.821 -2.136 -1.942) 3.002 8.216 ( -0.861 2.165 2.630) 3.513 8.216 ( 0.861 2.165 2.630) 3.513 8.295 ( -1.304 1.204 1.310) 2.206 8.295 ( 1.304 1.204 1.310) 2.206 8.320 ( -2.297 2.278 0.370) 3.256 8.320 ( 2.297 2.278 0.370) 3.256 8.402 ( -2.831 -0.603 0.457) 2.931 8.402 ( 2.831 -0.603 0.457) 2.931 8.408 ( -0.944 -0.952 -0.136) 1.347 8.408 ( 0.944 -0.952 -0.136) 1.347 8.445 ( -0.729 -0.548 -0.324) 0.968 8.445 ( 0.729 -0.548 -0.324) 0.968 8.511 ( -1.510 -0.879 -1.525) 2.319 8.511 ( 1.510 -0.879 -1.525) 2.319 8.538 ( -0.371 -1.227 -1.560) 2.019 8.538 ( 0.371 -1.227 -1.560) 2.019 8.715 ( -0.482 1.713 2.020) 2.692 8.715 ( 0.482 1.713 2.020) 2.692 8.752 ( -1.035 0.425 1.180) 1.626 8.752 ( 1.035 0.425 1.180) 1.626 8.763 ( -1.804 1.371 0.325) 2.289 8.763 ( 1.804 1.371 0.325) 2.289 8.784 ( -0.676 -0.997 -0.221) 1.225 8.784 ( 0.676 -0.997 -0.221) 1.225 8.824 ( -0.870 0.684 0.270) 1.139 8.824 ( 0.870 0.684 0.270) 1.139 8.850 ( -0.507 0.355 -0.787) 1.001 8.850 ( 0.507 0.355 -0.787) 1.001 8.947 ( -0.297 0.262 2.146) 2.182 8.947 ( 0.297 0.262 2.146) 2.182 9.030 ( -0.359 0.091 -0.895) 0.968 9.030 ( 0.359 0.091 -0.895) 0.968 9.103 ( -0.508 0.889 1.371) 1.711 9.103 ( 0.508 0.889 1.371) 1.711 9.116 ( -0.353 1.010 0.427) 1.152 9.116 ( 0.353 1.010 0.427) 1.152 9.211 ( -0.291 1.413 1.287) 1.934 9.211 ( 0.291 1.413 1.287) 1.934 9.240 ( -1.437 1.403 1.093) 2.286 9.240 ( 1.437 1.403 1.093) 2.286 9.279 ( -0.441 -0.128 2.096) 2.145 9.279 ( 0.441 -0.128 2.096) 2.145 9.348 ( -4.400 0.458 -0.169) 4.427 9.348 ( 4.400 0.458 -0.169) 4.427 9.376 ( -3.652 1.428 0.376) 3.939 9.376 ( 3.652 1.428 0.376) 3.939 9.404 ( -2.715 0.838 0.889) 2.977 9.404 ( 2.715 0.838 0.889) 2.977 9.468 ( -0.429 -0.998 -1.436) 1.800 9.468 ( 0.429 -0.998 -1.436) 1.800 9.502 ( -1.142 0.519 0.057) 1.255 9.502 ( 1.142 0.519 0.057) 1.255 9.541 ( -1.377 -0.877 0.795) 1.816 9.541 ( 1.377 -0.877 0.795) 1.816 9.573 ( -1.627 -0.518 -1.728) 2.429 9.573 ( 1.627 -0.518 -1.728) 2.429 9.624 ( -1.014 -0.327 1.539) 1.872 9.624 ( 1.014 -0.327 1.539) 1.872 9.675 ( -2.875 2.377 -1.391) 3.981 9.675 ( 2.875 2.377 -1.391) 3.981 9.744 ( -1.792 -3.363 -0.848) 3.904 9.744 ( 1.792 -3.363 -0.848) 3.904 9.831 ( -2.720 -3.544 -3.319) 5.566 9.831 ( 2.720 -3.544 -3.319) 5.566 9.922 ( -2.036 -0.058 -0.215) 2.048 9.922 ( 2.036 -0.058 -0.215) 2.048 9.956 ( -1.262 -0.461 -0.164) 1.354 9.956 ( 1.262 -0.461 -0.164) 1.354 10.020 ( -2.195 0.941 -0.020) 2.388 10.020 ( 2.195 0.941 -0.020) 2.388 10.070 ( -3.601 -1.479 -0.917) 4.000 10.070 ( 3.601 -1.479 -0.917) 4.000 10.365 ( -0.385 -0.244 -0.025) 0.456 10.365 ( 0.385 -0.244 -0.025) 0.456 10.440 ( -0.572 -2.295 -2.588) 3.506 10.440 ( 0.572 -2.295 -2.588) 3.506 10.573 ( -0.536 1.950 2.768) 3.428 10.573 ( 0.536 1.950 2.768) 3.428 10.624 ( -0.607 1.858 -0.019) 1.955 10.624 ( 0.607 1.858 -0.019) 1.955 10.684 ( -2.609 0.484 1.153) 2.893 10.684 ( 2.609 0.484 1.153) 2.893 10.742 ( -1.211 -0.407 0.014) 1.278 10.742 ( 1.211 -0.407 0.014) 1.278 10.779 ( -0.556 -0.315 -0.218) 0.675 10.779 ( 0.556 -0.315 -0.218) 0.675 10.822 ( -0.244 -1.809 -1.977) 2.691 10.822 ( 0.244 -1.809 -1.977) 2.691 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -3.911 -11.155 8.321) 14.455 1.552 ( 2.251 -11.040 8.321) 14.006 1.552 ( -2.251 11.040 8.321) 14.006 1.552 ( 3.911 11.155 8.321) 14.455 1.690 ( -2.900 -8.975 2.263) 9.699 1.690 ( 2.814 -8.968 2.263) 9.667 1.690 ( -2.814 8.968 2.263) 9.667 1.690 ( 2.900 8.975 2.263) 9.699 2.026 ( -3.938 -2.907 -2.595) 5.540 2.026 ( -2.834 -2.565 -2.595) 4.620 2.026 ( 2.834 2.565 -2.595) 4.620 2.026 ( 3.938 2.907 -2.595) 5.540 2.104 ( -4.288 -5.231 -6.573) 9.432 2.104 ( 3.999 -5.173 -6.573) 9.272 2.104 ( -3.999 5.173 -6.573) 9.272 2.104 ( 4.288 5.231 -6.573) 9.432 2.298 ( -3.361 -2.800 1.737) 4.707 2.298 ( -0.346 -2.246 1.737) 2.861 2.298 ( 0.346 2.246 1.737) 2.861 2.298 ( 3.361 2.800 1.737) 4.707 2.424 ( -1.088 -1.946 1.667) 2.784 2.424 ( 1.086 -1.946 1.667) 2.783 2.424 ( -1.086 1.946 1.667) 2.783 2.424 ( 1.088 1.946 1.667) 2.784 2.486 ( -1.345 -3.516 -0.933) 3.878 2.486 ( 1.142 -3.498 -0.933) 3.796 2.486 ( -1.142 3.498 -0.933) 3.796 2.486 ( 1.345 3.516 -0.933) 3.878 2.545 ( -3.609 -3.409 -0.857) 5.038 2.545 ( 2.624 -3.176 -0.857) 4.208 2.545 ( -2.624 3.176 -0.857) 4.208 2.545 ( 3.609 3.409 -0.857) 5.038 2.663 ( -1.394 -2.419 -0.911) 2.937 2.663 ( 1.271 -2.402 -0.911) 2.866 2.663 ( -1.271 2.402 -0.911) 2.866 2.663 ( 1.394 2.419 -0.911) 2.937 2.704 ( -0.795 -1.372 -0.208) 1.600 2.704 ( 0.223 -1.318 -0.208) 1.353 2.704 ( -0.223 1.318 -0.208) 1.353 2.704 ( 0.795 1.372 -0.208) 1.600 2.810 ( -7.739 -5.129 0.246) 9.288 2.810 ( 5.367 -4.306 0.246) 6.886 2.810 ( -5.367 4.306 0.246) 6.886 2.810 ( 7.739 5.129 0.246) 9.288 2.928 ( -1.824 -0.841 3.210) 3.786 2.928 ( -1.101 -0.422 3.210) 3.419 2.928 ( 1.101 0.422 3.210) 3.419 2.928 ( 1.824 0.841 3.210) 3.786 2.983 ( -3.577 -1.757 0.910) 4.088 2.983 ( -0.946 -0.334 0.910) 1.354 2.983 ( 0.946 0.334 0.910) 1.354 2.983 ( 3.577 1.757 0.910) 4.088 3.110 ( -1.338 -4.661 0.272) 4.856 3.110 ( 1.261 -4.655 0.272) 4.831 3.110 ( -1.261 4.655 0.272) 4.831 3.110 ( 1.338 4.661 0.272) 4.856 3.219 ( -4.144 -3.543 -2.760) 6.110 3.219 ( 1.893 -3.025 -2.760) 4.511 3.219 ( -1.893 3.025 -2.760) 4.511 3.219 ( 4.144 3.543 -2.760) 6.110 3.379 ( -1.463 -2.195 -3.924) 4.728 3.379 ( 1.429 -2.189 -3.924) 4.715 3.379 ( -1.429 2.189 -3.924) 4.715 3.379 ( 1.463 2.195 -3.924) 4.728 3.618 ( -4.109 -5.118 0.335) 6.572 3.618 ( 3.518 -5.007 0.335) 6.128 3.618 ( -3.518 5.007 0.335) 6.128 3.618 ( 4.109 5.118 0.335) 6.572 3.863 ( -3.756 -2.939 -2.317) 5.302 3.863 ( 2.256 -2.526 -2.317) 4.103 3.863 ( -2.256 2.526 -2.317) 4.103 3.863 ( 3.756 2.939 -2.317) 5.302 3.980 ( -1.667 -1.793 -0.092) 2.450 3.980 ( -0.174 -1.589 -0.092) 1.601 3.980 ( 0.174 1.589 -0.092) 1.601 3.980 ( 1.667 1.793 -0.092) 2.450 4.132 ( -1.652 -0.372 3.957) 4.304 4.132 ( -1.480 0.056 3.957) 4.225 4.132 ( 1.480 -0.056 3.957) 4.225 4.132 ( 1.652 0.372 3.957) 4.304 4.189 ( -1.056 -0.755 0.515) 1.397 4.189 ( 0.781 -0.666 0.515) 1.148 4.189 ( -0.781 0.666 0.515) 1.148 4.189 ( 1.056 0.755 0.515) 1.397 4.533 ( -3.073 -2.859 2.487) 4.879 4.533 ( 1.683 -2.553 2.487) 3.942 4.533 ( -1.683 2.553 2.487) 3.942 4.533 ( 3.073 2.859 2.487) 4.879 4.970 ( -3.866 -4.192 -6.209) 8.431 4.970 ( 3.844 -4.187 -6.209) 8.418 4.970 ( -3.844 4.187 -6.209) 8.418 4.970 ( 3.866 4.192 -6.209) 8.431 5.449 ( -0.882 -1.253 0.397) 1.583 5.449 ( 0.881 -1.253 0.397) 1.583 5.449 ( -0.881 1.253 0.397) 1.583 5.449 ( 0.882 1.253 0.397) 1.583 6.453 ( -2.300 -2.847 1.125) 3.829 6.453 ( 2.280 -2.843 1.125) 3.814 6.453 ( -2.280 2.843 1.125) 3.814 6.453 ( 2.300 2.847 1.125) 3.829 6.644 ( -3.200 -5.053 4.559) 7.521 6.644 ( -1.348 -4.841 4.559) 6.785 6.644 ( 1.348 4.841 4.559) 6.785 6.644 ( 3.200 5.053 4.559) 7.521 6.880 ( -1.277 -3.219 -1.437) 3.749 6.880 ( 0.647 -3.171 -1.437) 3.541 6.880 ( -0.647 3.171 -1.437) 3.541 6.880 ( 1.277 3.219 -1.437) 3.749 6.950 ( -1.247 -1.893 0.636) 2.355 6.950 ( 0.998 -1.856 0.636) 2.201 6.950 ( -0.998 1.856 0.636) 2.201 6.950 ( 1.247 1.893 0.636) 2.355 6.996 ( -0.351 -1.945 -1.884) 2.731 6.996 ( 0.289 -1.942 -1.884) 2.722 6.996 ( -0.289 1.942 -1.884) 2.722 6.996 ( 0.351 1.945 -1.884) 2.731 7.082 ( -1.051 -1.134 -1.134) 1.917 7.082 ( 0.778 -1.077 -1.134) 1.746 7.082 ( -0.778 1.077 -1.134) 1.746 7.082 ( 1.051 1.134 -1.134) 1.917 7.853 ( -0.708 -0.813 0.340) 1.130 7.853 ( 0.332 -0.750 0.340) 0.888 7.853 ( -0.332 0.750 0.340) 0.888 7.853 ( 0.708 0.813 0.340) 1.130 8.064 ( -1.042 -1.430 -1.854) 2.563 8.064 ( -0.479 -1.353 -1.854) 2.344 8.064 ( 0.479 1.353 -1.854) 2.344 8.064 ( 1.042 1.430 -1.854) 2.563 8.272 ( -1.016 -2.403 3.239) 4.159 8.272 ( -0.632 -2.370 3.239) 4.063 8.272 ( 0.632 2.370 3.239) 4.063 8.272 ( 1.016 2.403 3.239) 4.159 8.375 ( -2.677 -1.934 -0.311) 3.317 8.375 ( 0.013 -1.395 -0.311) 1.429 8.375 ( -0.013 1.395 -0.311) 1.429 8.375 ( 2.677 1.934 -0.311) 3.317 8.419 ( -1.047 -1.733 -0.160) 2.031 8.419 ( 1.047 -1.733 -0.160) 2.031 8.419 ( -1.047 1.733 -0.160) 2.031 8.419 ( 1.047 1.733 -0.160) 2.031 8.509 ( -1.078 -0.884 -1.916) 2.370 8.509 ( 0.799 -0.806 -1.916) 2.227 8.509 ( -0.799 0.806 -1.916) 2.227 8.509 ( 1.078 0.884 -1.916) 2.370 8.751 ( -1.038 -0.911 1.872) 2.326 8.751 ( 0.295 -0.763 1.872) 2.043 8.751 ( -0.295 0.763 1.872) 2.043 8.751 ( 1.038 0.911 1.872) 2.326 8.777 ( -0.781 -0.486 -0.147) 0.932 8.777 ( 0.738 -0.469 -0.147) 0.887 8.777 ( -0.738 0.469 -0.147) 0.887 8.777 ( 0.781 0.486 -0.147) 0.932 8.835 ( -0.756 -1.055 0.445) 1.372 8.835 ( 0.716 -1.048 0.445) 1.345 8.835 ( -0.716 1.048 0.445) 1.345 8.835 ( 0.756 1.055 0.445) 1.372 8.997 ( -0.820 -2.643 0.239) 2.778 8.997 ( -0.628 -2.630 0.239) 2.715 8.997 ( 0.628 2.630 0.239) 2.715 8.997 ( 0.820 2.643 0.239) 2.778 9.121 ( -0.165 -0.524 1.486) 1.584 9.121 ( 0.165 -0.524 1.486) 1.584 9.121 ( -0.165 0.524 1.486) 1.584 9.121 ( 0.165 0.524 1.486) 1.584 9.243 ( -0.729 -1.259 1.246) 1.916 9.243 ( -0.072 -1.206 1.246) 1.736 9.243 ( 0.072 1.206 1.246) 1.736 9.243 ( 0.729 1.259 1.246) 1.916 9.320 ( -1.378 -3.259 1.073) 3.697 9.320 ( 0.863 -3.214 1.073) 3.497 9.320 ( -0.863 3.214 1.073) 3.497 9.320 ( 1.378 3.259 1.073) 3.697 9.409 ( -1.832 -2.272 -0.008) 2.919 9.409 ( 1.174 -2.160 -0.008) 2.459 9.409 ( -1.174 2.160 -0.008) 2.459 9.409 ( 1.832 2.272 -0.008) 2.919 9.472 ( -2.739 -3.612 -0.881) 4.618 9.472 ( 2.260 -3.528 -0.881) 4.281 9.472 ( -2.260 3.528 -0.881) 4.281 9.472 ( 2.739 3.612 -0.881) 4.618 9.547 ( -0.537 -1.583 0.374) 1.713 9.547 ( 0.521 -1.582 0.374) 1.707 9.547 ( -0.521 1.582 0.374) 1.707 9.547 ( 0.537 1.583 0.374) 1.713 9.654 ( -0.933 -3.076 -0.214) 3.221 9.654 ( 0.889 -3.072 -0.214) 3.206 9.654 ( -0.889 3.072 -0.214) 3.206 9.654 ( 0.933 3.076 -0.214) 3.221 9.758 ( -2.479 -2.990 -2.892) 4.842 9.758 ( 2.059 -2.909 -2.892) 4.590 9.758 ( -2.059 2.909 -2.892) 4.590 9.758 ( 2.479 2.990 -2.892) 4.842 9.939 ( -1.316 -2.005 -0.436) 2.438 9.939 ( 1.081 -1.970 -0.436) 2.289 9.939 ( -1.081 1.970 -0.436) 2.289 9.939 ( 1.316 2.005 -0.436) 2.438 10.033 ( -1.510 -1.178 0.366) 1.950 10.033 ( 1.012 -1.037 0.366) 1.494 10.033 ( -1.012 1.037 0.366) 1.494 10.033 ( 1.510 1.178 0.366) 1.950 10.391 ( -1.283 -1.937 -2.748) 3.598 10.391 ( -0.161 -1.829 -2.748) 3.305 10.391 ( 0.161 1.829 -2.748) 3.305 10.391 ( 1.283 1.937 -2.748) 3.598 10.610 ( -0.830 -1.620 2.961) 3.475 10.610 ( 0.566 -1.591 2.961) 3.408 10.610 ( -0.566 1.591 2.961) 3.408 10.610 ( 0.830 1.620 2.961) 3.475 10.726 ( -1.661 -1.687 -0.385) 2.398 10.726 ( 0.260 -1.474 -0.385) 1.545 10.726 ( -0.260 1.474 -0.385) 1.545 10.726 ( 1.661 1.687 -0.385) 2.398 10.783 ( -0.927 -1.190 -0.758) 1.688 10.783 ( 0.800 -1.167 -0.758) 1.605 10.783 ( -0.800 1.167 -0.758) 1.605 10.783 ( 0.927 1.190 -0.758) 1.688 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.375 ( -0.000 -0.000 -0.000) 0.000 2.375 ( -0.000 -0.000 -0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.519 ( -0.000 -0.000 -0.000) 0.000 2.519 ( -0.000 -0.000 -0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.660 ( -0.000 -0.000 -0.000) 0.000 2.660 ( -0.000 -0.000 -0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.915 ( -0.000 -0.000 -0.000) 0.000 2.915 ( -0.000 -0.000 -0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.915 ( -0.000 -0.000 -0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.150 ( -0.000 -0.000 -0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 6.468 ( 0.000 0.000 0.000) 0.000 6.468 ( 0.000 0.000 0.000) 0.000 6.468 ( 0.000 0.000 0.000) 0.000 6.468 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 6.973 ( 0.000 0.000 0.000) 0.000 6.973 ( 0.000 0.000 0.000) 0.000 6.973 ( 0.000 0.000 0.000) 0.000 6.973 ( 0.000 0.000 0.000) 0.000 7.069 ( 0.000 0.000 0.000) 0.000 7.069 ( 0.000 0.000 0.000) 0.000 7.069 ( 0.000 0.000 0.000) 0.000 7.069 ( 0.000 0.000 0.000) 0.000 7.857 ( 0.000 0.000 0.000) 0.000 7.857 ( 0.000 0.000 0.000) 0.000 7.857 ( 0.000 0.000 0.000) 0.000 7.857 ( 0.000 0.000 0.000) 0.000 8.041 ( 0.000 0.000 0.000) 0.000 8.041 ( 0.000 0.000 0.000) 0.000 8.041 ( 0.000 0.000 0.000) 0.000 8.041 ( 0.000 0.000 0.000) 0.000 8.338 ( 0.000 0.000 0.000) 0.000 8.338 ( 0.000 0.000 0.000) 0.000 8.338 ( 0.000 0.000 0.000) 0.000 8.338 ( 0.000 0.000 0.000) 0.000 8.347 ( -0.000 -0.000 -0.000) 0.000 8.347 ( -0.000 -0.000 -0.000) 0.000 8.347 ( 0.000 0.000 0.000) 0.000 8.347 ( 0.000 0.000 0.000) 0.000 8.418 ( 0.000 0.000 0.000) 0.000 8.418 ( 0.000 0.000 0.000) 0.000 8.418 ( 0.000 0.000 0.000) 0.000 8.418 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 8.771 ( 0.000 0.000 0.000) 0.000 8.771 ( 0.000 0.000 0.000) 0.000 8.771 ( 0.000 0.000 0.000) 0.000 8.771 ( 0.000 0.000 0.000) 0.000 8.788 ( 0.000 0.000 0.000) 0.000 8.788 ( 0.000 0.000 0.000) 0.000 8.788 ( 0.000 0.000 0.000) 0.000 8.788 ( 0.000 0.000 0.000) 0.000 8.833 ( 0.000 0.000 0.000) 0.000 8.833 ( 0.000 0.000 0.000) 0.000 8.833 ( 0.000 0.000 0.000) 0.000 8.833 ( 0.000 0.000 0.000) 0.000 9.000 ( 0.000 0.000 0.000) 0.000 9.000 ( 0.000 0.000 0.000) 0.000 9.000 ( 0.000 0.000 0.000) 0.000 9.000 ( 0.000 0.000 0.000) 0.000 9.144 ( 0.000 0.000 0.000) 0.000 9.144 ( 0.000 0.000 0.000) 0.000 9.144 ( 0.000 0.000 0.000) 0.000 9.144 ( 0.000 0.000 0.000) 0.000 9.257 ( 0.000 0.000 0.000) 0.000 9.257 ( 0.000 0.000 0.000) 0.000 9.257 ( 0.000 0.000 0.000) 0.000 9.257 ( 0.000 0.000 0.000) 0.000 9.338 ( 0.000 0.000 0.000) 0.000 9.338 ( 0.000 0.000 0.000) 0.000 9.338 ( 0.000 0.000 0.000) 0.000 9.338 ( 0.000 0.000 0.000) 0.000 9.422 ( -0.000 -0.000 -0.000) 0.000 9.422 ( -0.000 -0.000 -0.000) 0.000 9.422 ( 0.000 0.000 0.000) 0.000 9.422 ( 0.000 0.000 0.000) 0.000 9.449 ( 0.000 0.000 0.000) 0.000 9.449 ( 0.000 0.000 0.000) 0.000 9.449 ( 0.000 0.000 0.000) 0.000 9.449 ( 0.000 0.000 0.000) 0.000 9.539 ( 0.000 0.000 0.000) 0.000 9.539 ( 0.000 0.000 0.000) 0.000 9.539 ( 0.000 0.000 0.000) 0.000 9.539 ( 0.000 0.000 0.000) 0.000 9.666 ( 0.000 0.000 0.000) 0.000 9.666 ( 0.000 0.000 0.000) 0.000 9.666 ( 0.000 0.000 0.000) 0.000 9.666 ( 0.000 0.000 0.000) 0.000 9.715 ( 0.000 0.000 0.000) 0.000 9.715 ( 0.000 0.000 0.000) 0.000 9.715 ( 0.000 0.000 0.000) 0.000 9.715 ( 0.000 0.000 0.000) 0.000 9.936 ( 0.000 0.000 0.000) 0.000 9.936 ( 0.000 0.000 0.000) 0.000 9.936 ( 0.000 0.000 0.000) 0.000 9.936 ( 0.000 0.000 0.000) 0.000 10.030 ( 0.000 0.000 0.000) 0.000 10.030 ( 0.000 0.000 0.000) 0.000 10.030 ( 0.000 0.000 0.000) 0.000 10.030 ( 0.000 0.000 0.000) 0.000 10.362 ( 0.000 0.000 0.000) 0.000 10.362 ( 0.000 0.000 0.000) 0.000 10.362 ( 0.000 0.000 0.000) 0.000 10.362 ( 0.000 0.000 0.000) 0.000 10.642 ( 0.000 0.000 0.000) 0.000 10.642 ( 0.000 0.000 0.000) 0.000 10.642 ( 0.000 0.000 0.000) 0.000 10.642 ( 0.000 0.000 0.000) 0.000 10.727 ( 0.000 0.000 0.000) 0.000 10.727 ( 0.000 0.000 0.000) 0.000 10.727 ( 0.000 0.000 0.000) 0.000 10.727 ( 0.000 0.000 0.000) 0.000 10.769 ( 0.000 0.000 0.000) 0.000 10.769 ( 0.000 0.000 0.000) 0.000 10.769 ( 0.000 0.000 0.000) 0.000 10.769 ( 0.000 0.000 0.000) 0.000 =================== 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 3/13824 10.0 961.966 961.966 961.966 0.000 0.000 -0.000 3/13824 20.0 247.938 247.938 247.938 0.000 0.000 -0.000 3/13824 30.0 113.897 113.897 113.897 0.000 0.000 0.000 3/13824 40.0 68.927 68.927 68.927 0.000 0.000 0.000 3/13824 50.0 48.076 48.076 48.076 0.000 0.000 0.000 3/13824 60.0 36.186 36.186 36.186 0.000 0.000 0.000 3/13824 70.0 28.528 28.528 28.528 0.000 0.000 0.000 3/13824 80.0 23.238 23.238 23.238 0.000 0.000 0.000 3/13824 90.0 19.422 19.422 19.422 0.000 0.000 0.000 3/13824 100.0 16.579 16.579 16.579 0.000 0.000 0.000 3/13824 110.0 14.405 14.405 14.405 0.000 0.000 0.000 3/13824 120.0 12.705 12.705 12.705 0.000 0.000 0.000 3/13824 130.0 11.348 11.348 11.348 0.000 0.000 0.000 3/13824 140.0 10.246 10.246 10.246 0.000 0.000 0.000 3/13824 150.0 9.336 9.336 9.336 0.000 0.000 0.000 3/13824 160.0 8.574 8.574 8.574 0.000 0.000 0.000 3/13824 170.0 7.927 7.927 7.927 0.000 0.000 0.000 3/13824 180.0 7.373 7.373 7.373 0.000 0.000 0.000 3/13824 190.0 6.892 6.892 6.892 0.000 0.000 0.000 3/13824 200.0 6.471 6.471 6.471 0.000 0.000 0.000 3/13824 210.0 6.100 6.100 6.100 0.000 0.000 0.000 3/13824 220.0 5.771 5.771 5.771 0.000 0.000 0.000 3/13824 230.0 5.476 5.476 5.476 0.000 0.000 0.000 3/13824 240.0 5.211 5.211 5.211 0.000 0.000 0.000 3/13824 250.0 4.972 4.972 4.972 0.000 0.000 0.000 3/13824 260.0 4.754 4.754 4.754 0.000 0.000 0.000 3/13824 270.0 4.555 4.555 4.555 0.000 0.000 0.000 3/13824 280.0 4.372 4.372 4.372 0.000 0.000 0.000 3/13824 290.0 4.205 4.205 4.205 0.000 0.000 0.000 3/13824 300.0 4.049 4.049 4.049 0.000 0.000 0.000 3/13824 310.0 3.906 3.906 3.906 0.000 0.000 0.000 3/13824 320.0 3.772 3.772 3.772 0.000 0.000 0.000 3/13824 330.0 3.648 3.648 3.648 0.000 0.000 0.000 3/13824 340.0 3.532 3.532 3.532 0.000 0.000 0.000 3/13824 350.0 3.423 3.423 3.423 0.000 0.000 0.000 3/13824 360.0 3.321 3.321 3.321 0.000 0.000 0.000 3/13824 370.0 3.225 3.225 3.225 0.000 0.000 0.000 3/13824 380.0 3.134 3.134 3.134 0.000 0.000 0.000 3/13824 390.0 3.049 3.049 3.049 0.000 0.000 0.000 3/13824 400.0 2.968 2.968 2.968 0.000 0.000 0.000 3/13824 410.0 2.892 2.892 2.892 0.000 0.000 0.000 3/13824 420.0 2.819 2.819 2.819 0.000 0.000 0.000 3/13824 430.0 2.750 2.750 2.750 0.000 0.000 0.000 3/13824 440.0 2.685 2.685 2.685 0.000 0.000 0.000 3/13824 450.0 2.622 2.622 2.622 0.000 0.000 0.000 3/13824 460.0 2.563 2.563 2.563 0.000 0.000 0.000 3/13824 470.0 2.506 2.506 2.506 0.000 0.000 0.000 3/13824 480.0 2.452 2.452 2.452 0.000 0.000 0.000 3/13824 490.0 2.400 2.400 2.400 0.000 0.000 0.000 3/13824 500.0 2.350 2.350 2.350 0.000 0.000 0.000 3/13824 510.0 2.303 2.303 2.303 0.000 0.000 0.000 3/13824 520.0 2.257 2.257 2.257 0.000 0.000 0.000 3/13824 530.0 2.213 2.213 2.213 0.000 0.000 0.000 3/13824 540.0 2.171 2.171 2.171 0.000 0.000 0.000 3/13824 550.0 2.130 2.130 2.130 0.000 0.000 0.000 3/13824 560.0 2.091 2.091 2.091 0.000 0.000 0.000 3/13824 570.0 2.053 2.053 2.053 0.000 0.000 0.000 3/13824 580.0 2.017 2.017 2.017 0.000 0.000 0.000 3/13824 590.0 1.982 1.982 1.982 0.000 0.000 0.000 3/13824 600.0 1.948 1.948 1.948 0.000 0.000 0.000 3/13824 610.0 1.915 1.915 1.915 0.000 0.000 0.000 3/13824 620.0 1.884 1.884 1.884 0.000 0.000 0.000 3/13824 630.0 1.853 1.853 1.853 0.000 0.000 0.000 3/13824 640.0 1.824 1.824 1.824 0.000 0.000 0.000 3/13824 650.0 1.795 1.795 1.795 0.000 0.000 0.000 3/13824 660.0 1.767 1.767 1.767 0.000 0.000 0.000 3/13824 670.0 1.740 1.740 1.740 0.000 0.000 0.000 3/13824 680.0 1.714 1.714 1.714 0.000 0.000 0.000 3/13824 690.0 1.689 1.689 1.689 0.000 0.000 0.000 3/13824 700.0 1.665 1.665 1.665 0.000 0.000 0.000 3/13824 710.0 1.641 1.641 1.641 0.000 0.000 0.000 3/13824 720.0 1.618 1.618 1.618 0.000 0.000 0.000 3/13824 730.0 1.595 1.595 1.595 0.000 0.000 0.000 3/13824 740.0 1.573 1.573 1.573 0.000 0.000 0.000 3/13824 750.0 1.552 1.552 1.552 0.000 0.000 0.000 3/13824 760.0 1.531 1.531 1.531 0.000 0.000 0.000 3/13824 770.0 1.511 1.511 1.511 0.000 0.000 0.000 3/13824 780.0 1.492 1.492 1.492 0.000 0.000 0.000 3/13824 790.0 1.472 1.472 1.472 0.000 0.000 0.000 3/13824 800.0 1.454 1.454 1.454 0.000 0.000 0.000 3/13824 810.0 1.436 1.436 1.436 0.000 0.000 0.000 3/13824 820.0 1.418 1.418 1.418 0.000 0.000 0.000 3/13824 830.0 1.401 1.401 1.401 0.000 0.000 0.000 3/13824 840.0 1.384 1.384 1.384 0.000 0.000 0.000 3/13824 850.0 1.367 1.367 1.367 0.000 0.000 0.000 3/13824 860.0 1.351 1.351 1.351 0.000 0.000 0.000 3/13824 870.0 1.336 1.336 1.336 0.000 0.000 0.000 3/13824 880.0 1.320 1.320 1.320 0.000 0.000 0.000 3/13824 890.0 1.305 1.305 1.305 0.000 0.000 0.000 3/13824 900.0 1.291 1.291 1.291 0.000 0.000 0.000 3/13824 910.0 1.276 1.276 1.276 0.000 0.000 0.000 3/13824 920.0 1.262 1.262 1.262 0.000 0.000 0.000 3/13824 930.0 1.249 1.249 1.249 0.000 0.000 0.000 3/13824 940.0 1.235 1.235 1.235 0.000 0.000 0.000 3/13824 950.0 1.222 1.222 1.222 0.000 0.000 0.000 3/13824 960.0 1.209 1.209 1.209 0.000 0.000 0.000 3/13824 970.0 1.197 1.197 1.197 0.000 0.000 0.000 3/13824 980.0 1.185 1.185 1.185 0.000 0.000 0.000 3/13824 990.0 1.173 1.173 1.173 0.000 0.000 0.000 3/13824 1000.0 1.161 1.161 1.161 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:56:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|