----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:12:34]------------------------- 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 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.587935724999999 -5.902964069999999 0.000000000000000 b 7.587935724999999 5.902964069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.807026049999997 Atomic positions (fractional): *1 Br 0.64940731694834 0.35059268305166 0.14944144618854 79.904 2 Br 0.85059268305166 0.14940731694834 0.64944144618854 79.904 3 Br 0.14940731694834 0.85059268305166 0.35055855381146 79.904 4 Br 0.35059268305166 0.64940731694834 0.85055855381146 79.904 *5 Br 0.79077784030515 0.79077784030515 0.50000000000000 79.904 6 Br 0.70922215969485 0.70922215969485 0.00000000000000 79.904 7 Br 0.20922215969485 0.20922215969485 0.50000000000000 79.904 8 Br 0.29077784030515 0.29077784030515 0.00000000000000 79.904 *9 Br 0.08841236186784 0.66916528073837 0.07316284421301 79.904 10 Br 0.41158763813216 0.83083471926163 0.57316284421301 79.904 11 Br 0.83083471926163 0.41158763813216 0.42683715578699 79.904 12 Br 0.66916528073837 0.08841236186784 0.92683715578699 79.904 *13 Br 0.19437599926211 0.04784468989020 0.79034112649948 79.904 14 Br 0.30562400073789 0.45215531010980 0.29034112649949 79.904 15 Br 0.45215531010980 0.30562400073789 0.70965887350052 79.904 16 Br 0.04784468989020 0.19437599926211 0.20965887350051 79.904 17 Br 0.80562400073789 0.95215531010980 0.20965887350051 79.904 18 Br 0.69437599926211 0.54784468989020 0.70965887350052 79.904 19 Br 0.54784468989020 0.69437599926211 0.29034112649949 79.904 20 Br 0.95215531010980 0.80562400073789 0.79034112649948 79.904 21 Br 0.33083471926163 0.91158763813216 0.07316284421301 79.904 22 Br 0.16916528073837 0.58841236186784 0.57316284421301 79.904 23 Br 0.58841236186784 0.16916528073837 0.42683715578699 79.904 24 Br 0.91158763813216 0.33083471926163 0.92683715578699 79.904 *25 W 0.06853419117686 0.93146580882314 0.14164282817802 183.840 26 W 0.43146580882314 0.56853419117686 0.64164282817802 183.840 27 W 0.56853419117686 0.43146580882314 0.35835717182198 183.840 28 W 0.93146580882314 0.06853419117686 0.85835717182198 183.840 *29 W 0.85830551056246 0.14169448943754 0.06847555150050 183.840 30 W 0.64169448943754 0.35830551056246 0.56847555150050 183.840 31 W 0.35830551056246 0.64169448943754 0.43152444849950 183.840 32 W 0.14169448943754 0.85830551056246 0.93152444849950 183.840 *33 W 0.62269466856317 0.62269466856317 0.50000000000000 183.840 34 W 0.87730533143683 0.87730533143683 0.00000000000000 183.840 35 W 0.37730533143683 0.37730533143683 0.50000000000000 183.840 36 W 0.12269466856317 0.12269466856317 0.00000000000000 183.840 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.175871449999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.805928139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.807026049999997 Atomic positions (fractional): *1 Br 0.50000000000000 0.85059268305166 0.14944144618854 79.904 > 1 2 Br 0.50000000000000 0.64940731694834 0.64944144618854 79.904 > 2 3 Br 0.50000000000000 0.35059268305166 0.35055855381146 79.904 > 3 4 Br 0.50000000000000 0.14940731694834 0.85055855381146 79.904 > 4 *5 Br 0.79077784030515 0.00000000000000 0.50000000000000 79.904 > 5 6 Br 0.70922215969485 0.00000000000000 0.00000000000000 79.904 > 6 7 Br 0.20922215969485 0.00000000000000 0.50000000000000 79.904 > 7 8 Br 0.29077784030515 0.00000000000000 0.00000000000000 79.904 > 8 *9 Br 0.37878882130311 0.29037645943526 0.07316284421301 79.904 > 9 10 Br 0.62121117869689 0.20962354056474 0.57316284421301 79.904 > 10 11 Br 0.62121117869689 0.79037645943526 0.42683715578699 79.904 > 11 12 Br 0.37878882130311 0.70962354056474 0.92683715578699 79.904 > 12 *13 Br 0.12111034457615 0.92673434531404 0.79034112649948 79.904 > 13 14 Br 0.37888965542385 0.07326565468596 0.29034112649949 79.904 > 14 15 Br 0.37888965542385 0.92673434531404 0.70965887350052 79.904 > 15 16 Br 0.12111034457615 0.07326565468596 0.20965887350051 79.904 > 16 17 Br 0.87888965542385 0.07326565468596 0.20965887350051 79.904 > 17 18 Br 0.62111034457615 0.92673434531404 0.70965887350052 79.904 > 18 19 Br 0.62111034457615 0.07326565468596 0.29034112649949 79.904 > 19 20 Br 0.87888965542385 0.92673434531404 0.79034112649948 79.904 > 20 21 Br 0.62121117869689 0.29037645943526 0.07316284421301 79.904 > 21 22 Br 0.37878882130311 0.20962354056474 0.57316284421301 79.904 > 22 23 Br 0.37878882130311 0.79037645943526 0.42683715578699 79.904 > 23 24 Br 0.62121117869689 0.70962354056474 0.92683715578699 79.904 > 24 25 Br 0.00000000000000 0.35059268305166 0.14944144618854 79.904 > 1 26 Br 0.00000000000000 0.14940731694834 0.64944144618854 79.904 > 2 27 Br 0.00000000000000 0.85059268305166 0.35055855381146 79.904 > 3 28 Br 0.00000000000000 0.64940731694834 0.85055855381146 79.904 > 4 29 Br 0.29077784030515 0.50000000000000 0.50000000000000 79.904 > 5 30 Br 0.20922215969485 0.50000000000000 0.00000000000000 79.904 > 6 31 Br 0.70922215969485 0.50000000000000 0.50000000000000 79.904 > 7 32 Br 0.79077784030515 0.50000000000000 0.00000000000000 79.904 > 8 33 Br 0.87878882130311 0.79037645943526 0.07316284421301 79.904 > 9 34 Br 0.12121117869689 0.70962354056474 0.57316284421301 79.904 > 10 35 Br 0.12121117869689 0.29037645943526 0.42683715578699 79.904 > 11 36 Br 0.87878882130311 0.20962354056474 0.92683715578699 79.904 > 12 37 Br 0.62111034457615 0.42673434531405 0.79034112649948 79.904 > 13 38 Br 0.87888965542385 0.57326565468596 0.29034112649949 79.904 > 14 39 Br 0.87888965542385 0.42673434531405 0.70965887350052 79.904 > 15 40 Br 0.62111034457615 0.57326565468596 0.20965887350051 79.904 > 16 41 Br 0.37888965542385 0.57326565468596 0.20965887350051 79.904 > 17 42 Br 0.12111034457615 0.42673434531405 0.70965887350052 79.904 > 18 43 Br 0.12111034457615 0.57326565468596 0.29034112649949 79.904 > 19 44 Br 0.37888965542385 0.42673434531405 0.79034112649948 79.904 > 20 45 Br 0.12121117869689 0.79037645943526 0.07316284421301 79.904 > 21 46 Br 0.87878882130311 0.70962354056474 0.57316284421301 79.904 > 22 47 Br 0.87878882130311 0.29037645943526 0.42683715578699 79.904 > 23 48 Br 0.12121117869689 0.20962354056474 0.92683715578699 79.904 > 24 *49 W 0.50000000000000 0.43146580882314 0.14164282817802 183.840 > 25 50 W 0.50000000000000 0.06853419117686 0.64164282817802 183.840 > 26 51 W 0.50000000000000 0.93146580882314 0.35835717182198 183.840 > 27 52 W 0.50000000000000 0.56853419117686 0.85835717182198 183.840 > 28 *53 W 0.50000000000000 0.64169448943754 0.06847555150050 183.840 > 29 54 W 0.50000000000000 0.85830551056246 0.56847555150050 183.840 > 30 55 W 0.50000000000000 0.14169448943754 0.43152444849950 183.840 > 31 56 W 0.50000000000000 0.35830551056246 0.93152444849950 183.840 > 32 *57 W 0.62269466856317 0.00000000000000 0.50000000000000 183.840 > 33 58 W 0.87730533143683 0.00000000000000 0.00000000000000 183.840 > 34 59 W 0.37730533143683 0.00000000000000 0.50000000000000 183.840 > 35 60 W 0.12269466856317 0.00000000000000 0.00000000000000 183.840 > 36 61 W 0.00000000000000 0.93146580882314 0.14164282817802 183.840 > 25 62 W 0.00000000000000 0.56853419117686 0.64164282817802 183.840 > 26 63 W 0.00000000000000 0.43146580882314 0.35835717182198 183.840 > 27 64 W 0.00000000000000 0.06853419117686 0.85835717182198 183.840 > 28 65 W 0.00000000000000 0.14169448943754 0.06847555150050 183.840 > 29 66 W 0.00000000000000 0.35830551056246 0.56847555150050 183.840 > 30 67 W 0.00000000000000 0.64169448943754 0.43152444849950 183.840 > 31 68 W 0.00000000000000 0.85830551056246 0.93152444849950 183.840 > 32 69 W 0.12269466856317 0.50000000000000 0.50000000000000 183.840 > 33 70 W 0.37730533143683 0.50000000000000 0.00000000000000 183.840 > 34 71 W 0.87730533143683 0.50000000000000 0.50000000000000 183.840 > 35 72 W 0.62269466856317 0.50000000000000 0.00000000000000 183.840 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.175871449999999 0.000000000000000 0.000000000000000 b 0.000000000000000 23.611856279999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.807026049999997 Atomic positions (fractional): *1 Br 0.50000000000000 0.42529634152583 0.14944144618854 79.904 > 1 2 Br 0.50000000000000 0.92529634152583 0.14944144618854 79.904 > 1 3 Br 0.50000000000000 0.32470365847417 0.64944144618854 79.904 > 2 4 Br 0.50000000000000 0.82470365847417 0.64944144618854 79.904 > 2 5 Br 0.50000000000000 0.17529634152583 0.35055855381146 79.904 > 3 6 Br 0.50000000000000 0.67529634152583 0.35055855381146 79.904 > 3 7 Br 0.50000000000000 0.07470365847417 0.85055855381146 79.904 > 4 8 Br 0.50000000000000 0.57470365847417 0.85055855381146 79.904 > 4 *9 Br 0.79077784030515 0.00000000000000 0.50000000000000 79.904 > 5 10 Br 0.79077784030515 0.50000000000000 0.50000000000000 79.904 > 5 11 Br 0.70922215969485 0.00000000000000 0.00000000000000 79.904 > 6 12 Br 0.70922215969485 0.50000000000000 0.00000000000000 79.904 > 6 13 Br 0.20922215969485 0.00000000000000 0.50000000000000 79.904 > 7 14 Br 0.20922215969485 0.50000000000000 0.50000000000000 79.904 > 7 15 Br 0.29077784030515 0.00000000000000 0.00000000000000 79.904 > 8 16 Br 0.29077784030515 0.50000000000000 0.00000000000000 79.904 > 8 *17 Br 0.37878882130311 0.14518822971763 0.07316284421301 79.904 > 9 18 Br 0.37878882130311 0.64518822971763 0.07316284421301 79.904 > 9 19 Br 0.62121117869689 0.10481177028237 0.57316284421301 79.904 > 10 20 Br 0.62121117869689 0.60481177028237 0.57316284421301 79.904 > 10 21 Br 0.62121117869689 0.39518822971763 0.42683715578699 79.904 > 11 22 Br 0.62121117869689 0.89518822971763 0.42683715578699 79.904 > 11 23 Br 0.37878882130311 0.35481177028237 0.92683715578699 79.904 > 12 24 Br 0.37878882130311 0.85481177028237 0.92683715578699 79.904 > 12 *25 Br 0.12111034457615 0.46336717265702 0.79034112649948 79.904 > 13 26 Br 0.12111034457615 0.96336717265702 0.79034112649948 79.904 > 13 27 Br 0.37888965542385 0.03663282734298 0.29034112649949 79.904 > 14 28 Br 0.37888965542385 0.53663282734298 0.29034112649949 79.904 > 14 29 Br 0.37888965542385 0.46336717265702 0.70965887350052 79.904 > 15 30 Br 0.37888965542385 0.96336717265702 0.70965887350052 79.904 > 15 31 Br 0.12111034457615 0.03663282734298 0.20965887350051 79.904 > 16 32 Br 0.12111034457615 0.53663282734298 0.20965887350051 79.904 > 16 33 Br 0.87888965542385 0.03663282734298 0.20965887350051 79.904 > 17 34 Br 0.87888965542385 0.53663282734298 0.20965887350051 79.904 > 17 35 Br 0.62111034457615 0.46336717265702 0.70965887350052 79.904 > 18 36 Br 0.62111034457615 0.96336717265702 0.70965887350052 79.904 > 18 37 Br 0.62111034457615 0.03663282734298 0.29034112649949 79.904 > 19 38 Br 0.62111034457615 0.53663282734298 0.29034112649949 79.904 > 19 39 Br 0.87888965542385 0.46336717265702 0.79034112649948 79.904 > 20 40 Br 0.87888965542385 0.96336717265702 0.79034112649948 79.904 > 20 41 Br 0.62121117869689 0.14518822971763 0.07316284421301 79.904 > 21 42 Br 0.62121117869689 0.64518822971763 0.07316284421301 79.904 > 21 43 Br 0.37878882130311 0.10481177028237 0.57316284421301 79.904 > 22 44 Br 0.37878882130311 0.60481177028237 0.57316284421301 79.904 > 22 45 Br 0.37878882130311 0.39518822971763 0.42683715578699 79.904 > 23 46 Br 0.37878882130311 0.89518822971763 0.42683715578699 79.904 > 23 47 Br 0.62121117869689 0.35481177028237 0.92683715578699 79.904 > 24 48 Br 0.62121117869689 0.85481177028237 0.92683715578699 79.904 > 24 49 Br 0.00000000000000 0.17529634152583 0.14944144618854 79.904 > 1 50 Br 0.00000000000000 0.67529634152583 0.14944144618854 79.904 > 1 51 Br 0.00000000000000 0.07470365847417 0.64944144618854 79.904 > 2 52 Br 0.00000000000000 0.57470365847417 0.64944144618854 79.904 > 2 53 Br 0.00000000000000 0.42529634152583 0.35055855381146 79.904 > 3 54 Br 0.00000000000000 0.92529634152583 0.35055855381146 79.904 > 3 55 Br 0.00000000000000 0.32470365847417 0.85055855381146 79.904 > 4 56 Br 0.00000000000000 0.82470365847417 0.85055855381146 79.904 > 4 57 Br 0.29077784030515 0.25000000000000 0.50000000000000 79.904 > 5 58 Br 0.29077784030515 0.75000000000000 0.50000000000000 79.904 > 5 59 Br 0.20922215969485 0.25000000000000 0.00000000000000 79.904 > 6 60 Br 0.20922215969485 0.75000000000000 0.00000000000000 79.904 > 6 61 Br 0.70922215969485 0.25000000000000 0.50000000000000 79.904 > 7 62 Br 0.70922215969485 0.75000000000000 0.50000000000000 79.904 > 7 63 Br 0.79077784030515 0.25000000000000 0.00000000000000 79.904 > 8 64 Br 0.79077784030515 0.75000000000000 0.00000000000000 79.904 > 8 65 Br 0.87878882130311 0.39518822971763 0.07316284421301 79.904 > 9 66 Br 0.87878882130311 0.89518822971763 0.07316284421301 79.904 > 9 67 Br 0.12121117869689 0.35481177028237 0.57316284421301 79.904 > 10 68 Br 0.12121117869689 0.85481177028237 0.57316284421301 79.904 > 10 69 Br 0.12121117869689 0.14518822971763 0.42683715578699 79.904 > 11 70 Br 0.12121117869689 0.64518822971763 0.42683715578699 79.904 > 11 71 Br 0.87878882130311 0.10481177028237 0.92683715578699 79.904 > 12 72 Br 0.87878882130311 0.60481177028237 0.92683715578699 79.904 > 12 73 Br 0.62111034457615 0.21336717265702 0.79034112649948 79.904 > 13 74 Br 0.62111034457615 0.71336717265702 0.79034112649948 79.904 > 13 75 Br 0.87888965542385 0.28663282734298 0.29034112649949 79.904 > 14 76 Br 0.87888965542385 0.78663282734298 0.29034112649949 79.904 > 14 77 Br 0.87888965542385 0.21336717265702 0.70965887350052 79.904 > 15 78 Br 0.87888965542385 0.71336717265702 0.70965887350052 79.904 > 15 79 Br 0.62111034457615 0.28663282734298 0.20965887350051 79.904 > 16 80 Br 0.62111034457615 0.78663282734298 0.20965887350051 79.904 > 16 81 Br 0.37888965542385 0.28663282734298 0.20965887350051 79.904 > 17 82 Br 0.37888965542385 0.78663282734298 0.20965887350051 79.904 > 17 83 Br 0.12111034457615 0.21336717265702 0.70965887350052 79.904 > 18 84 Br 0.12111034457615 0.71336717265702 0.70965887350052 79.904 > 18 85 Br 0.12111034457615 0.28663282734298 0.29034112649949 79.904 > 19 86 Br 0.12111034457615 0.78663282734298 0.29034112649949 79.904 > 19 87 Br 0.37888965542385 0.21336717265702 0.79034112649948 79.904 > 20 88 Br 0.37888965542385 0.71336717265702 0.79034112649948 79.904 > 20 89 Br 0.12121117869689 0.39518822971763 0.07316284421301 79.904 > 21 90 Br 0.12121117869689 0.89518822971763 0.07316284421301 79.904 > 21 91 Br 0.87878882130311 0.35481177028237 0.57316284421301 79.904 > 22 92 Br 0.87878882130311 0.85481177028237 0.57316284421301 79.904 > 22 93 Br 0.87878882130311 0.14518822971763 0.42683715578699 79.904 > 23 94 Br 0.87878882130311 0.64518822971763 0.42683715578699 79.904 > 23 95 Br 0.12121117869689 0.10481177028237 0.92683715578699 79.904 > 24 96 Br 0.12121117869689 0.60481177028237 0.92683715578699 79.904 > 24 *97 W 0.50000000000000 0.21573290441157 0.14164282817802 183.840 > 25 98 W 0.50000000000000 0.71573290441157 0.14164282817802 183.840 > 25 99 W 0.50000000000000 0.03426709558843 0.64164282817802 183.840 > 26 100 W 0.50000000000000 0.53426709558843 0.64164282817802 183.840 > 26 101 W 0.50000000000000 0.46573290441157 0.35835717182198 183.840 > 27 102 W 0.50000000000000 0.96573290441157 0.35835717182198 183.840 > 27 103 W 0.50000000000000 0.28426709558843 0.85835717182198 183.840 > 28 104 W 0.50000000000000 0.78426709558843 0.85835717182198 183.840 > 28 *105 W 0.50000000000000 0.32084724471877 0.06847555150050 183.840 > 29 106 W 0.50000000000000 0.82084724471877 0.06847555150050 183.840 > 29 107 W 0.50000000000000 0.42915275528123 0.56847555150050 183.840 > 30 108 W 0.50000000000000 0.92915275528123 0.56847555150050 183.840 > 30 109 W 0.50000000000000 0.07084724471877 0.43152444849950 183.840 > 31 110 W 0.50000000000000 0.57084724471877 0.43152444849950 183.840 > 31 111 W 0.50000000000000 0.17915275528123 0.93152444849950 183.840 > 32 112 W 0.50000000000000 0.67915275528123 0.93152444849950 183.840 > 32 *113 W 0.62269466856317 0.00000000000000 0.50000000000000 183.840 > 33 114 W 0.62269466856317 0.50000000000000 0.50000000000000 183.840 > 33 115 W 0.87730533143683 0.00000000000000 0.00000000000000 183.840 > 34 116 W 0.87730533143683 0.50000000000000 0.00000000000000 183.840 > 34 117 W 0.37730533143683 0.00000000000000 0.50000000000000 183.840 > 35 118 W 0.37730533143683 0.50000000000000 0.50000000000000 183.840 > 35 119 W 0.12269466856317 0.00000000000000 0.00000000000000 183.840 > 36 120 W 0.12269466856317 0.50000000000000 0.00000000000000 183.840 > 36 121 W 0.00000000000000 0.46573290441157 0.14164282817802 183.840 > 25 122 W 0.00000000000000 0.96573290441157 0.14164282817802 183.840 > 25 123 W 0.00000000000000 0.28426709558843 0.64164282817802 183.840 > 26 124 W 0.00000000000000 0.78426709558843 0.64164282817802 183.840 > 26 125 W 0.00000000000000 0.21573290441157 0.35835717182198 183.840 > 27 126 W 0.00000000000000 0.71573290441157 0.35835717182198 183.840 > 27 127 W 0.00000000000000 0.03426709558843 0.85835717182198 183.840 > 28 128 W 0.00000000000000 0.53426709558843 0.85835717182198 183.840 > 28 129 W 0.00000000000000 0.07084724471877 0.06847555150050 183.840 > 29 130 W 0.00000000000000 0.57084724471877 0.06847555150050 183.840 > 29 131 W 0.00000000000000 0.17915275528123 0.56847555150050 183.840 > 30 132 W 0.00000000000000 0.67915275528123 0.56847555150050 183.840 > 30 133 W 0.00000000000000 0.32084724471877 0.43152444849950 183.840 > 31 134 W 0.00000000000000 0.82084724471877 0.43152444849950 183.840 > 31 135 W 0.00000000000000 0.42915275528123 0.93152444849950 183.840 > 32 136 W 0.00000000000000 0.92915275528123 0.93152444849950 183.840 > 32 137 W 0.12269466856317 0.25000000000000 0.50000000000000 183.840 > 33 138 W 0.12269466856317 0.75000000000000 0.50000000000000 183.840 > 33 139 W 0.37730533143683 0.25000000000000 0.00000000000000 183.840 > 34 140 W 0.37730533143683 0.75000000000000 0.00000000000000 183.840 > 34 141 W 0.87730533143683 0.25000000000000 0.50000000000000 183.840 > 35 142 W 0.87730533143683 0.75000000000000 0.50000000000000 183.840 > 35 143 W 0.62269466856317 0.25000000000000 0.00000000000000 183.840 > 36 144 W 0.62269466856317 0.75000000000000 0.00000000000000 183.840 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4495901 0.0000000 0.0000000 0.0000000 4.8642572 0.0000000 0.0000000 0.0000000 4.8742269 -------------------------- Born effective charges -------------------------- 1 Br -0.0715079 0.0000000 0.0000000 0.0000000 -1.5006510 -1.4398662 0.0000000 -1.4385894 -1.5010002 2 Br -0.0715079 0.0000000 0.0000000 0.0000000 -1.5006510 1.4398662 0.0000000 1.4385894 -1.5010002 3 Br -0.0715079 0.0000000 0.0000000 0.0000000 -1.5006510 1.4398662 0.0000000 1.4385894 -1.5010002 4 Br -0.0715079 0.0000000 0.0000000 0.0000000 -1.5006510 -1.4398662 0.0000000 -1.4385894 -1.5010002 5 Br -2.1936673 0.0000000 0.0000000 0.0000000 -0.5181129 0.1047920 0.0000000 0.0712881 -0.5084642 6 Br -2.1936673 0.0000000 0.0000000 0.0000000 -0.5181129 -0.1047920 0.0000000 -0.0712881 -0.5084642 7 Br -2.1936673 0.0000000 0.0000000 0.0000000 -0.5181129 0.1047920 0.0000000 0.0712881 -0.5084642 8 Br -2.1936673 0.0000000 0.0000000 0.0000000 -0.5181129 -0.1047920 0.0000000 -0.0712881 -0.5084642 9 Br -0.2905019 -0.1847397 0.1889983 -0.2762986 -0.4791007 0.2236005 0.2065683 0.2048982 -0.1419936 10 Br -0.2905019 -0.1847397 -0.1889983 -0.2762986 -0.4791007 -0.2236005 -0.2065683 -0.2048982 -0.1419936 11 Br -0.2905019 0.1847397 0.1889983 0.2762986 -0.4791007 -0.2236005 0.2065683 -0.2048982 -0.1419936 12 Br -0.2905019 0.1847397 -0.1889983 0.2762986 -0.4791007 0.2236005 -0.2065683 0.2048982 -0.1419936 13 Br -0.2921950 0.2035603 0.1956995 0.2126242 -0.1420427 -0.2069437 0.2725705 -0.2276952 -0.4865660 14 Br -0.2921950 0.2035603 -0.1956995 0.2126242 -0.1420427 0.2069437 -0.2725705 0.2276952 -0.4865660 15 Br -0.2921950 -0.2035603 0.1956995 -0.2126242 -0.1420427 0.2069437 0.2725705 0.2276952 -0.4865660 16 Br -0.2921950 -0.2035603 -0.1956995 -0.2126242 -0.1420427 -0.2069437 -0.2725705 -0.2276952 -0.4865660 17 Br -0.2921950 0.2035603 0.1956995 0.2126242 -0.1420427 -0.2069437 0.2725705 -0.2276952 -0.4865660 18 Br -0.2921950 0.2035603 -0.1956995 0.2126242 -0.1420427 0.2069437 -0.2725705 0.2276952 -0.4865660 19 Br -0.2921950 -0.2035603 0.1956995 -0.2126242 -0.1420427 0.2069437 0.2725705 0.2276952 -0.4865660 20 Br -0.2921950 -0.2035603 -0.1956995 -0.2126242 -0.1420427 -0.2069437 -0.2725705 -0.2276952 -0.4865660 21 Br -0.2905019 0.1847397 -0.1889983 0.2762986 -0.4791007 0.2236005 -0.2065683 0.2048982 -0.1419936 22 Br -0.2905019 0.1847397 0.1889983 0.2762986 -0.4791007 -0.2236005 0.2065683 -0.2048982 -0.1419936 23 Br -0.2905019 -0.1847397 -0.1889983 -0.2762986 -0.4791007 -0.2236005 -0.2065683 -0.2048982 -0.1419936 24 Br -0.2905019 -0.1847397 0.1889983 -0.2762986 -0.4791007 0.2236005 0.2065683 0.2048982 -0.1419936 25 W 0.6932902 0.0000000 0.0000000 0.0000000 0.9120734 -0.8128245 0.0000000 -0.2796116 1.5803628 26 W 0.6932902 0.0000000 0.0000000 0.0000000 0.9120734 0.8128245 0.0000000 0.2796116 1.5803628 27 W 0.6932902 0.0000000 0.0000000 0.0000000 0.9120734 0.8128245 0.0000000 0.2796116 1.5803628 28 W 0.6932902 0.0000000 0.0000000 0.0000000 0.9120734 -0.8128245 0.0000000 -0.2796116 1.5803628 29 W 0.6816562 0.0000000 0.0000000 0.0000000 1.5814744 0.3007000 0.0000000 0.8010819 0.9203831 30 W 0.6816562 0.0000000 0.0000000 0.0000000 1.5814744 -0.3007000 0.0000000 -0.8010819 0.9203831 31 W 0.6816562 0.0000000 0.0000000 0.0000000 1.5814744 -0.3007000 0.0000000 -0.8010819 0.9203831 32 W 0.6816562 0.0000000 0.0000000 0.0000000 1.5814744 0.3007000 0.0000000 0.8010819 0.9203831 33 W 2.0556226 0.0000000 0.0000000 0.0000000 0.7675029 -0.1373182 0.0000000 0.1322228 0.7658377 34 W 2.0556226 0.0000000 0.0000000 0.0000000 0.7675029 0.1373182 0.0000000 -0.1322228 0.7658377 35 W 2.0556226 0.0000000 0.0000000 0.0000000 0.7675029 -0.1373182 0.0000000 0.1322228 0.7658377 36 W 2.0556226 0.0000000 0.0000000 0.0000000 0.7675029 0.1373182 0.0000000 -0.1322228 0.7658377 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 29916/29916 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3122 Number of blocks in projector: 3122 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 736 Use submatrix version of eigh solver. (1) Block: 500 / 736 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 736 / 736 (1) 222 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 246 eigenvectors found. (2) Block: 500 / 560 (2) 246 eigenvectors found. (2) Block: 560 / 560 (2) 57 eigenvectors found. (2) Complementary block size: 11 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 246 eigenvectors found. (2) Block: 500 / 560 (2) 246 eigenvectors found. (2) Block: 560 / 560 (2) 58 eigenvectors found. (2) Complementary block size: 10 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 422 Use standard eigh solver. Tree of FC basis block matrices: - (3122, 3079), data: False |-- (422, 415), data: True |-- (422, 415), data: True |-- (422, 415), data: True |-- (560, 556), data: False |-- (560, 556), data: False |-- (560, 6), data: (560, 10) @ (10, 6) |-- (60, 58), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (560, 556), data: False |-- (560, 556), data: False |-- (560, 7), data: (560, 11) @ (11, 7) |-- (60, 57), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (736, 722), data: False |-- (736, 14), data: (736, 28) @ (28, 14) |-- (236, 222), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 560 - Time: 1.772 Solver_block: 200 / 560 - Time: 1.623 Solver_block: 300 / 560 - Time: 1.678 Solver_block: 400 / 560 - Time: 1.337 Solver_block: 500 / 560 - Time: 1.389 Solver_block: 560 / 560 - Time: 0.822 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.086 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 29916/29916 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3122 Number of blocks in projector: 3122 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 736 Use submatrix version of eigh solver. (1) Block: 500 / 736 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 736 / 736 (1) 222 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 246 eigenvectors found. (2) Block: 500 / 560 (2) 246 eigenvectors found. (2) Block: 560 / 560 (2) 57 eigenvectors found. (2) Complementary block size: 11 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 246 eigenvectors found. (2) Block: 500 / 560 (2) 246 eigenvectors found. (2) Block: 560 / 560 (2) 58 eigenvectors found. (2) Complementary block size: 10 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 422 Use standard eigh solver. Tree of FC basis block matrices: - (3122, 3079), data: False |-- (422, 415), data: True |-- (422, 415), data: True |-- (422, 415), data: True |-- (560, 556), data: False |-- (560, 556), data: False |-- (560, 6), data: (560, 10) @ (10, 6) |-- (60, 58), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (560, 556), data: False |-- (560, 556), data: False |-- (560, 7), data: (560, 11) @ (11, 7) |-- (60, 57), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (736, 722), data: False |-- (736, 14), data: (736, 28) @ (28, 14) |-- (236, 222), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:13:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:13:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.587935724999999 -5.902964069999999 0.000000000000000 b 7.587935724999999 5.902964069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.807026049999997 Atomic positions (fractional): 1 Br 0.64940731694834 0.35059268305166 0.14944144618854 79.904 2 Br 0.85059268305166 0.14940731694834 0.64944144618854 79.904 3 Br 0.14940731694834 0.85059268305166 0.35055855381146 79.904 4 Br 0.35059268305166 0.64940731694834 0.85055855381146 79.904 5 Br 0.79077784030515 0.79077784030515 0.50000000000000 79.904 6 Br 0.70922215969485 0.70922215969485 0.00000000000000 79.904 7 Br 0.20922215969485 0.20922215969485 0.50000000000000 79.904 8 Br 0.29077784030515 0.29077784030515 0.00000000000000 79.904 9 Br 0.08841236186784 0.66916528073837 0.07316284421301 79.904 10 Br 0.41158763813216 0.83083471926163 0.57316284421301 79.904 11 Br 0.83083471926163 0.41158763813216 0.42683715578699 79.904 12 Br 0.66916528073837 0.08841236186784 0.92683715578699 79.904 13 Br 0.19437599926211 0.04784468989020 0.79034112649948 79.904 14 Br 0.30562400073789 0.45215531010980 0.29034112649949 79.904 15 Br 0.45215531010980 0.30562400073789 0.70965887350052 79.904 16 Br 0.04784468989020 0.19437599926211 0.20965887350051 79.904 17 Br 0.80562400073789 0.95215531010980 0.20965887350051 79.904 18 Br 0.69437599926211 0.54784468989020 0.70965887350052 79.904 19 Br 0.54784468989020 0.69437599926211 0.29034112649949 79.904 20 Br 0.95215531010980 0.80562400073789 0.79034112649948 79.904 21 Br 0.33083471926163 0.91158763813216 0.07316284421301 79.904 22 Br 0.16916528073837 0.58841236186784 0.57316284421301 79.904 23 Br 0.58841236186784 0.16916528073837 0.42683715578699 79.904 24 Br 0.91158763813216 0.33083471926163 0.92683715578699 79.904 25 W 0.06853419117686 0.93146580882314 0.14164282817802 183.840 26 W 0.43146580882314 0.56853419117686 0.64164282817802 183.840 27 W 0.56853419117686 0.43146580882314 0.35835717182198 183.840 28 W 0.93146580882314 0.06853419117686 0.85835717182198 183.840 29 W 0.85830551056246 0.14169448943754 0.06847555150050 183.840 30 W 0.64169448943754 0.35830551056246 0.56847555150050 183.840 31 W 0.35830551056246 0.64169448943754 0.43152444849950 183.840 32 W 0.14169448943754 0.85830551056246 0.93152444849950 183.840 33 W 0.62269466856317 0.62269466856317 0.50000000000000 183.840 34 W 0.87730533143683 0.87730533143683 0.00000000000000 183.840 35 W 0.37730533143683 0.37730533143683 0.50000000000000 183.840 36 W 0.12269466856317 0.12269466856317 0.00000000000000 183.840 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.175871449999999 0.000000000000000 0.000000000000000 b 0.000000000000000 23.611856279999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.807026049999997 Atomic positions (fractional): 1 Br 0.50000000000000 0.42529634152583 0.14944144618854 79.904 > 1 2 Br 0.50000000000000 0.92529634152583 0.14944144618854 79.904 > 1 3 Br 0.50000000000000 0.32470365847417 0.64944144618854 79.904 > 3 4 Br 0.50000000000000 0.82470365847417 0.64944144618854 79.904 > 3 5 Br 0.50000000000000 0.17529634152583 0.35055855381146 79.904 > 5 6 Br 0.50000000000000 0.67529634152583 0.35055855381146 79.904 > 5 7 Br 0.50000000000000 0.07470365847417 0.85055855381146 79.904 > 7 8 Br 0.50000000000000 0.57470365847417 0.85055855381146 79.904 > 7 9 Br 0.79077784030515 0.00000000000000 0.50000000000000 79.904 > 9 10 Br 0.79077784030515 0.50000000000000 0.50000000000000 79.904 > 9 11 Br 0.70922215969485 0.00000000000000 0.00000000000000 79.904 > 11 12 Br 0.70922215969485 0.50000000000000 0.00000000000000 79.904 > 11 13 Br 0.20922215969485 0.00000000000000 0.50000000000000 79.904 > 13 14 Br 0.20922215969485 0.50000000000000 0.50000000000000 79.904 > 13 15 Br 0.29077784030515 0.00000000000000 0.00000000000000 79.904 > 15 16 Br 0.29077784030515 0.50000000000000 0.00000000000000 79.904 > 15 17 Br 0.37878882130311 0.14518822971763 0.07316284421301 79.904 > 17 18 Br 0.37878882130311 0.64518822971763 0.07316284421301 79.904 > 17 19 Br 0.62121117869689 0.10481177028237 0.57316284421301 79.904 > 19 20 Br 0.62121117869689 0.60481177028237 0.57316284421301 79.904 > 19 21 Br 0.62121117869689 0.39518822971763 0.42683715578699 79.904 > 21 22 Br 0.62121117869689 0.89518822971763 0.42683715578699 79.904 > 21 23 Br 0.37878882130311 0.35481177028237 0.92683715578699 79.904 > 23 24 Br 0.37878882130311 0.85481177028237 0.92683715578699 79.904 > 23 25 Br 0.12111034457615 0.46336717265702 0.79034112649948 79.904 > 25 26 Br 0.12111034457615 0.96336717265702 0.79034112649948 79.904 > 25 27 Br 0.37888965542385 0.03663282734298 0.29034112649949 79.904 > 27 28 Br 0.37888965542385 0.53663282734298 0.29034112649949 79.904 > 27 29 Br 0.37888965542385 0.46336717265702 0.70965887350052 79.904 > 29 30 Br 0.37888965542385 0.96336717265702 0.70965887350052 79.904 > 29 31 Br 0.12111034457615 0.03663282734298 0.20965887350051 79.904 > 31 32 Br 0.12111034457615 0.53663282734298 0.20965887350051 79.904 > 31 33 Br 0.87888965542385 0.03663282734298 0.20965887350051 79.904 > 33 34 Br 0.87888965542385 0.53663282734298 0.20965887350051 79.904 > 33 35 Br 0.62111034457615 0.46336717265702 0.70965887350052 79.904 > 35 36 Br 0.62111034457615 0.96336717265702 0.70965887350052 79.904 > 35 37 Br 0.62111034457615 0.03663282734298 0.29034112649949 79.904 > 37 38 Br 0.62111034457615 0.53663282734298 0.29034112649949 79.904 > 37 39 Br 0.87888965542385 0.46336717265702 0.79034112649948 79.904 > 39 40 Br 0.87888965542385 0.96336717265702 0.79034112649948 79.904 > 39 41 Br 0.62121117869689 0.14518822971763 0.07316284421301 79.904 > 41 42 Br 0.62121117869689 0.64518822971763 0.07316284421301 79.904 > 41 43 Br 0.37878882130311 0.10481177028237 0.57316284421301 79.904 > 43 44 Br 0.37878882130311 0.60481177028237 0.57316284421301 79.904 > 43 45 Br 0.37878882130311 0.39518822971763 0.42683715578699 79.904 > 45 46 Br 0.37878882130311 0.89518822971763 0.42683715578699 79.904 > 45 47 Br 0.62121117869689 0.35481177028237 0.92683715578699 79.904 > 47 48 Br 0.62121117869689 0.85481177028237 0.92683715578699 79.904 > 47 49 Br 0.00000000000000 0.17529634152583 0.14944144618854 79.904 > 1 50 Br 0.00000000000000 0.67529634152583 0.14944144618854 79.904 > 1 51 Br 0.00000000000000 0.07470365847417 0.64944144618854 79.904 > 3 52 Br 0.00000000000000 0.57470365847417 0.64944144618854 79.904 > 3 53 Br 0.00000000000000 0.42529634152583 0.35055855381146 79.904 > 5 54 Br 0.00000000000000 0.92529634152583 0.35055855381146 79.904 > 5 55 Br 0.00000000000000 0.32470365847417 0.85055855381146 79.904 > 7 56 Br 0.00000000000000 0.82470365847417 0.85055855381146 79.904 > 7 57 Br 0.29077784030515 0.25000000000000 0.50000000000000 79.904 > 9 58 Br 0.29077784030515 0.75000000000000 0.50000000000000 79.904 > 9 59 Br 0.20922215969485 0.25000000000000 0.00000000000000 79.904 > 11 60 Br 0.20922215969485 0.75000000000000 0.00000000000000 79.904 > 11 61 Br 0.70922215969485 0.25000000000000 0.50000000000000 79.904 > 13 62 Br 0.70922215969485 0.75000000000000 0.50000000000000 79.904 > 13 63 Br 0.79077784030515 0.25000000000000 0.00000000000000 79.904 > 15 64 Br 0.79077784030515 0.75000000000000 0.00000000000000 79.904 > 15 65 Br 0.87878882130311 0.39518822971763 0.07316284421301 79.904 > 17 66 Br 0.87878882130311 0.89518822971763 0.07316284421301 79.904 > 17 67 Br 0.12121117869689 0.35481177028237 0.57316284421301 79.904 > 19 68 Br 0.12121117869689 0.85481177028237 0.57316284421301 79.904 > 19 69 Br 0.12121117869689 0.14518822971763 0.42683715578699 79.904 > 21 70 Br 0.12121117869689 0.64518822971763 0.42683715578699 79.904 > 21 71 Br 0.87878882130311 0.10481177028237 0.92683715578699 79.904 > 23 72 Br 0.87878882130311 0.60481177028237 0.92683715578699 79.904 > 23 73 Br 0.62111034457615 0.21336717265702 0.79034112649948 79.904 > 25 74 Br 0.62111034457615 0.71336717265702 0.79034112649948 79.904 > 25 75 Br 0.87888965542385 0.28663282734298 0.29034112649949 79.904 > 27 76 Br 0.87888965542385 0.78663282734298 0.29034112649949 79.904 > 27 77 Br 0.87888965542385 0.21336717265702 0.70965887350052 79.904 > 29 78 Br 0.87888965542385 0.71336717265702 0.70965887350052 79.904 > 29 79 Br 0.62111034457615 0.28663282734298 0.20965887350051 79.904 > 31 80 Br 0.62111034457615 0.78663282734298 0.20965887350051 79.904 > 31 81 Br 0.37888965542385 0.28663282734298 0.20965887350051 79.904 > 33 82 Br 0.37888965542385 0.78663282734298 0.20965887350051 79.904 > 33 83 Br 0.12111034457615 0.21336717265702 0.70965887350052 79.904 > 35 84 Br 0.12111034457615 0.71336717265702 0.70965887350052 79.904 > 35 85 Br 0.12111034457615 0.28663282734298 0.29034112649949 79.904 > 37 86 Br 0.12111034457615 0.78663282734298 0.29034112649949 79.904 > 37 87 Br 0.37888965542385 0.21336717265702 0.79034112649948 79.904 > 39 88 Br 0.37888965542385 0.71336717265702 0.79034112649948 79.904 > 39 89 Br 0.12121117869689 0.39518822971763 0.07316284421301 79.904 > 41 90 Br 0.12121117869689 0.89518822971763 0.07316284421301 79.904 > 41 91 Br 0.87878882130311 0.35481177028237 0.57316284421301 79.904 > 43 92 Br 0.87878882130311 0.85481177028237 0.57316284421301 79.904 > 43 93 Br 0.87878882130311 0.14518822971763 0.42683715578699 79.904 > 45 94 Br 0.87878882130311 0.64518822971763 0.42683715578699 79.904 > 45 95 Br 0.12121117869689 0.10481177028237 0.92683715578699 79.904 > 47 96 Br 0.12121117869689 0.60481177028237 0.92683715578699 79.904 > 47 97 W 0.50000000000000 0.21573290441157 0.14164282817802 183.840 > 97 98 W 0.50000000000000 0.71573290441157 0.14164282817802 183.840 > 97 99 W 0.50000000000000 0.03426709558843 0.64164282817802 183.840 > 99 100 W 0.50000000000000 0.53426709558843 0.64164282817802 183.840 > 99 101 W 0.50000000000000 0.46573290441157 0.35835717182198 183.840 > 101 102 W 0.50000000000000 0.96573290441157 0.35835717182198 183.840 > 101 103 W 0.50000000000000 0.28426709558843 0.85835717182198 183.840 > 103 104 W 0.50000000000000 0.78426709558843 0.85835717182198 183.840 > 103 105 W 0.50000000000000 0.32084724471877 0.06847555150050 183.840 > 105 106 W 0.50000000000000 0.82084724471877 0.06847555150050 183.840 > 105 107 W 0.50000000000000 0.42915275528123 0.56847555150050 183.840 > 107 108 W 0.50000000000000 0.92915275528123 0.56847555150050 183.840 > 107 109 W 0.50000000000000 0.07084724471877 0.43152444849950 183.840 > 109 110 W 0.50000000000000 0.57084724471877 0.43152444849950 183.840 > 109 111 W 0.50000000000000 0.17915275528123 0.93152444849950 183.840 > 111 112 W 0.50000000000000 0.67915275528123 0.93152444849950 183.840 > 111 113 W 0.62269466856317 0.00000000000000 0.50000000000000 183.840 > 113 114 W 0.62269466856317 0.50000000000000 0.50000000000000 183.840 > 113 115 W 0.87730533143683 0.00000000000000 0.00000000000000 183.840 > 115 116 W 0.87730533143683 0.50000000000000 0.00000000000000 183.840 > 115 117 W 0.37730533143683 0.00000000000000 0.50000000000000 183.840 > 117 118 W 0.37730533143683 0.50000000000000 0.50000000000000 183.840 > 117 119 W 0.12269466856317 0.00000000000000 0.00000000000000 183.840 > 119 120 W 0.12269466856317 0.50000000000000 0.00000000000000 183.840 > 119 121 W 0.00000000000000 0.46573290441157 0.14164282817802 183.840 > 97 122 W 0.00000000000000 0.96573290441157 0.14164282817802 183.840 > 97 123 W 0.00000000000000 0.28426709558843 0.64164282817802 183.840 > 99 124 W 0.00000000000000 0.78426709558843 0.64164282817802 183.840 > 99 125 W 0.00000000000000 0.21573290441157 0.35835717182198 183.840 > 101 126 W 0.00000000000000 0.71573290441157 0.35835717182198 183.840 > 101 127 W 0.00000000000000 0.03426709558843 0.85835717182198 183.840 > 103 128 W 0.00000000000000 0.53426709558843 0.85835717182198 183.840 > 103 129 W 0.00000000000000 0.07084724471877 0.06847555150050 183.840 > 105 130 W 0.00000000000000 0.57084724471877 0.06847555150050 183.840 > 105 131 W 0.00000000000000 0.17915275528123 0.56847555150050 183.840 > 107 132 W 0.00000000000000 0.67915275528123 0.56847555150050 183.840 > 107 133 W 0.00000000000000 0.32084724471877 0.43152444849950 183.840 > 109 134 W 0.00000000000000 0.82084724471877 0.43152444849950 183.840 > 109 135 W 0.00000000000000 0.42915275528123 0.93152444849950 183.840 > 111 136 W 0.00000000000000 0.92915275528123 0.93152444849950 183.840 > 111 137 W 0.12269466856317 0.25000000000000 0.50000000000000 183.840 > 113 138 W 0.12269466856317 0.75000000000000 0.50000000000000 183.840 > 113 139 W 0.37730533143683 0.25000000000000 0.00000000000000 183.840 > 115 140 W 0.37730533143683 0.75000000000000 0.00000000000000 183.840 > 115 141 W 0.87730533143683 0.25000000000000 0.50000000000000 183.840 > 117 142 W 0.87730533143683 0.75000000000000 0.50000000000000 183.840 > 117 143 W 0.62269466856317 0.25000000000000 0.00000000000000 183.840 > 119 144 W 0.62269466856317 0.75000000000000 0.00000000000000 183.840 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4495901 0.0000000 0.0000000 0.0000000 4.8642572 0.0000000 0.0000000 0.0000000 4.8742269 -------------------------- Born effective charges -------------------------- 1 Br -0.0715079 0.0000000 0.0000000 0.0000000 -1.5006510 -1.4398662 0.0000000 -1.4385894 -1.5010002 2 Br -0.0715079 0.0000000 0.0000000 0.0000000 -1.5006510 1.4398662 0.0000000 1.4385894 -1.5010002 3 Br -0.0715079 0.0000000 0.0000000 0.0000000 -1.5006510 1.4398662 0.0000000 1.4385894 -1.5010002 4 Br -0.0715079 0.0000000 0.0000000 0.0000000 -1.5006510 -1.4398662 0.0000000 -1.4385894 -1.5010002 5 Br -2.1936673 0.0000000 0.0000000 0.0000000 -0.5181129 0.1047920 0.0000000 0.0712881 -0.5084642 6 Br -2.1936673 0.0000000 0.0000000 0.0000000 -0.5181129 -0.1047920 0.0000000 -0.0712881 -0.5084642 7 Br -2.1936673 0.0000000 0.0000000 0.0000000 -0.5181129 0.1047920 0.0000000 0.0712881 -0.5084642 8 Br -2.1936673 0.0000000 0.0000000 0.0000000 -0.5181129 -0.1047920 0.0000000 -0.0712881 -0.5084642 9 Br -0.2905019 -0.1847397 0.1889983 -0.2762986 -0.4791007 0.2236005 0.2065683 0.2048982 -0.1419936 10 Br -0.2905019 -0.1847397 -0.1889983 -0.2762986 -0.4791007 -0.2236005 -0.2065683 -0.2048982 -0.1419936 11 Br -0.2905019 0.1847397 0.1889983 0.2762986 -0.4791007 -0.2236005 0.2065683 -0.2048982 -0.1419936 12 Br -0.2905019 0.1847397 -0.1889983 0.2762986 -0.4791007 0.2236005 -0.2065683 0.2048982 -0.1419936 13 Br -0.2921950 0.2035603 0.1956995 0.2126242 -0.1420427 -0.2069437 0.2725705 -0.2276952 -0.4865660 14 Br -0.2921950 0.2035603 -0.1956995 0.2126242 -0.1420427 0.2069437 -0.2725705 0.2276952 -0.4865660 15 Br -0.2921950 -0.2035603 0.1956995 -0.2126242 -0.1420427 0.2069437 0.2725705 0.2276952 -0.4865660 16 Br -0.2921950 -0.2035603 -0.1956995 -0.2126242 -0.1420427 -0.2069437 -0.2725705 -0.2276952 -0.4865660 17 Br -0.2921950 0.2035603 0.1956995 0.2126242 -0.1420427 -0.2069437 0.2725705 -0.2276952 -0.4865660 18 Br -0.2921950 0.2035603 -0.1956995 0.2126242 -0.1420427 0.2069437 -0.2725705 0.2276952 -0.4865660 19 Br -0.2921950 -0.2035603 0.1956995 -0.2126242 -0.1420427 0.2069437 0.2725705 0.2276952 -0.4865660 20 Br -0.2921950 -0.2035603 -0.1956995 -0.2126242 -0.1420427 -0.2069437 -0.2725705 -0.2276952 -0.4865660 21 Br -0.2905019 0.1847397 -0.1889983 0.2762986 -0.4791007 0.2236005 -0.2065683 0.2048982 -0.1419936 22 Br -0.2905019 0.1847397 0.1889983 0.2762986 -0.4791007 -0.2236005 0.2065683 -0.2048982 -0.1419936 23 Br -0.2905019 -0.1847397 -0.1889983 -0.2762986 -0.4791007 -0.2236005 -0.2065683 -0.2048982 -0.1419936 24 Br -0.2905019 -0.1847397 0.1889983 -0.2762986 -0.4791007 0.2236005 0.2065683 0.2048982 -0.1419936 25 W 0.6932902 0.0000000 0.0000000 0.0000000 0.9120734 -0.8128245 0.0000000 -0.2796116 1.5803628 26 W 0.6932902 0.0000000 0.0000000 0.0000000 0.9120734 0.8128245 0.0000000 0.2796116 1.5803628 27 W 0.6932902 0.0000000 0.0000000 0.0000000 0.9120734 0.8128245 0.0000000 0.2796116 1.5803628 28 W 0.6932902 0.0000000 0.0000000 0.0000000 0.9120734 -0.8128245 0.0000000 -0.2796116 1.5803628 29 W 0.6816562 0.0000000 0.0000000 0.0000000 1.5814744 0.3007000 0.0000000 0.8010819 0.9203831 30 W 0.6816562 0.0000000 0.0000000 0.0000000 1.5814744 -0.3007000 0.0000000 -0.8010819 0.9203831 31 W 0.6816562 0.0000000 0.0000000 0.0000000 1.5814744 -0.3007000 0.0000000 -0.8010819 0.9203831 32 W 0.6816562 0.0000000 0.0000000 0.0000000 1.5814744 0.3007000 0.0000000 0.8010819 0.9203831 33 W 2.0556226 0.0000000 0.0000000 0.0000000 0.7675029 -0.1373182 0.0000000 0.1322228 0.7658377 34 W 2.0556226 0.0000000 0.0000000 0.0000000 0.7675029 0.1373182 0.0000000 -0.1322228 0.7658377 35 W 2.0556226 0.0000000 0.0000000 0.0000000 0.7675029 -0.1373182 0.0000000 0.1322228 0.7658377 36 W 2.0556226 0.0000000 0.0000000 0.0000000 0.7675029 0.1373182 0.0000000 -0.1322228 0.7658377 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:14:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:14:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.587935724999999 -5.902964069999999 0.000000000000000 b 7.587935724999999 5.902964069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.807026049999997 Atomic positions (fractional): 1 Br 0.64940731694834 0.35059268305166 0.14944144618854 79.904 2 Br 0.85059268305166 0.14940731694834 0.64944144618854 79.904 3 Br 0.14940731694834 0.85059268305166 0.35055855381146 79.904 4 Br 0.35059268305166 0.64940731694834 0.85055855381146 79.904 5 Br 0.79077784030515 0.79077784030515 0.50000000000000 79.904 6 Br 0.70922215969485 0.70922215969485 0.00000000000000 79.904 7 Br 0.20922215969485 0.20922215969485 0.50000000000000 79.904 8 Br 0.29077784030515 0.29077784030515 0.00000000000000 79.904 9 Br 0.08841236186784 0.66916528073837 0.07316284421301 79.904 10 Br 0.41158763813216 0.83083471926163 0.57316284421301 79.904 11 Br 0.83083471926163 0.41158763813216 0.42683715578699 79.904 12 Br 0.66916528073837 0.08841236186784 0.92683715578699 79.904 13 Br 0.19437599926211 0.04784468989020 0.79034112649948 79.904 14 Br 0.30562400073789 0.45215531010980 0.29034112649949 79.904 15 Br 0.45215531010980 0.30562400073789 0.70965887350052 79.904 16 Br 0.04784468989020 0.19437599926211 0.20965887350051 79.904 17 Br 0.80562400073789 0.95215531010980 0.20965887350051 79.904 18 Br 0.69437599926211 0.54784468989020 0.70965887350052 79.904 19 Br 0.54784468989020 0.69437599926211 0.29034112649949 79.904 20 Br 0.95215531010980 0.80562400073789 0.79034112649948 79.904 21 Br 0.33083471926163 0.91158763813216 0.07316284421301 79.904 22 Br 0.16916528073837 0.58841236186784 0.57316284421301 79.904 23 Br 0.58841236186784 0.16916528073837 0.42683715578699 79.904 24 Br 0.91158763813216 0.33083471926163 0.92683715578699 79.904 25 W 0.06853419117686 0.93146580882314 0.14164282817802 183.840 26 W 0.43146580882314 0.56853419117686 0.64164282817802 183.840 27 W 0.56853419117686 0.43146580882314 0.35835717182198 183.840 28 W 0.93146580882314 0.06853419117686 0.85835717182198 183.840 29 W 0.85830551056246 0.14169448943754 0.06847555150050 183.840 30 W 0.64169448943754 0.35830551056246 0.56847555150050 183.840 31 W 0.35830551056246 0.64169448943754 0.43152444849950 183.840 32 W 0.14169448943754 0.85830551056246 0.93152444849950 183.840 33 W 0.62269466856317 0.62269466856317 0.50000000000000 183.840 34 W 0.87730533143683 0.87730533143683 0.00000000000000 183.840 35 W 0.37730533143683 0.37730533143683 0.50000000000000 183.840 36 W 0.12269466856317 0.12269466856317 0.00000000000000 183.840 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.175871449999999 0.000000000000000 0.000000000000000 b 0.000000000000000 23.611856279999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.807026049999997 Atomic positions (fractional): 1 Br 0.50000000000000 0.42529634152583 0.14944144618854 79.904 > 1 2 Br 0.50000000000000 0.92529634152583 0.14944144618854 79.904 > 1 3 Br 0.50000000000000 0.32470365847417 0.64944144618854 79.904 > 3 4 Br 0.50000000000000 0.82470365847417 0.64944144618854 79.904 > 3 5 Br 0.50000000000000 0.17529634152583 0.35055855381146 79.904 > 5 6 Br 0.50000000000000 0.67529634152583 0.35055855381146 79.904 > 5 7 Br 0.50000000000000 0.07470365847417 0.85055855381146 79.904 > 7 8 Br 0.50000000000000 0.57470365847417 0.85055855381146 79.904 > 7 9 Br 0.79077784030515 0.00000000000000 0.50000000000000 79.904 > 9 10 Br 0.79077784030515 0.50000000000000 0.50000000000000 79.904 > 9 11 Br 0.70922215969485 0.00000000000000 0.00000000000000 79.904 > 11 12 Br 0.70922215969485 0.50000000000000 0.00000000000000 79.904 > 11 13 Br 0.20922215969485 0.00000000000000 0.50000000000000 79.904 > 13 14 Br 0.20922215969485 0.50000000000000 0.50000000000000 79.904 > 13 15 Br 0.29077784030515 0.00000000000000 0.00000000000000 79.904 > 15 16 Br 0.29077784030515 0.50000000000000 0.00000000000000 79.904 > 15 17 Br 0.37878882130311 0.14518822971763 0.07316284421301 79.904 > 17 18 Br 0.37878882130311 0.64518822971763 0.07316284421301 79.904 > 17 19 Br 0.62121117869689 0.10481177028237 0.57316284421301 79.904 > 19 20 Br 0.62121117869689 0.60481177028237 0.57316284421301 79.904 > 19 21 Br 0.62121117869689 0.39518822971763 0.42683715578699 79.904 > 21 22 Br 0.62121117869689 0.89518822971763 0.42683715578699 79.904 > 21 23 Br 0.37878882130311 0.35481177028237 0.92683715578699 79.904 > 23 24 Br 0.37878882130311 0.85481177028237 0.92683715578699 79.904 > 23 25 Br 0.12111034457615 0.46336717265702 0.79034112649948 79.904 > 25 26 Br 0.12111034457615 0.96336717265702 0.79034112649948 79.904 > 25 27 Br 0.37888965542385 0.03663282734298 0.29034112649949 79.904 > 27 28 Br 0.37888965542385 0.53663282734298 0.29034112649949 79.904 > 27 29 Br 0.37888965542385 0.46336717265702 0.70965887350052 79.904 > 29 30 Br 0.37888965542385 0.96336717265702 0.70965887350052 79.904 > 29 31 Br 0.12111034457615 0.03663282734298 0.20965887350051 79.904 > 31 32 Br 0.12111034457615 0.53663282734298 0.20965887350051 79.904 > 31 33 Br 0.87888965542385 0.03663282734298 0.20965887350051 79.904 > 33 34 Br 0.87888965542385 0.53663282734298 0.20965887350051 79.904 > 33 35 Br 0.62111034457615 0.46336717265702 0.70965887350052 79.904 > 35 36 Br 0.62111034457615 0.96336717265702 0.70965887350052 79.904 > 35 37 Br 0.62111034457615 0.03663282734298 0.29034112649949 79.904 > 37 38 Br 0.62111034457615 0.53663282734298 0.29034112649949 79.904 > 37 39 Br 0.87888965542385 0.46336717265702 0.79034112649948 79.904 > 39 40 Br 0.87888965542385 0.96336717265702 0.79034112649948 79.904 > 39 41 Br 0.62121117869689 0.14518822971763 0.07316284421301 79.904 > 41 42 Br 0.62121117869689 0.64518822971763 0.07316284421301 79.904 > 41 43 Br 0.37878882130311 0.10481177028237 0.57316284421301 79.904 > 43 44 Br 0.37878882130311 0.60481177028237 0.57316284421301 79.904 > 43 45 Br 0.37878882130311 0.39518822971763 0.42683715578699 79.904 > 45 46 Br 0.37878882130311 0.89518822971763 0.42683715578699 79.904 > 45 47 Br 0.62121117869689 0.35481177028237 0.92683715578699 79.904 > 47 48 Br 0.62121117869689 0.85481177028237 0.92683715578699 79.904 > 47 49 Br 0.00000000000000 0.17529634152583 0.14944144618854 79.904 > 1 50 Br 0.00000000000000 0.67529634152583 0.14944144618854 79.904 > 1 51 Br 0.00000000000000 0.07470365847417 0.64944144618854 79.904 > 3 52 Br 0.00000000000000 0.57470365847417 0.64944144618854 79.904 > 3 53 Br 0.00000000000000 0.42529634152583 0.35055855381146 79.904 > 5 54 Br 0.00000000000000 0.92529634152583 0.35055855381146 79.904 > 5 55 Br 0.00000000000000 0.32470365847417 0.85055855381146 79.904 > 7 56 Br 0.00000000000000 0.82470365847417 0.85055855381146 79.904 > 7 57 Br 0.29077784030515 0.25000000000000 0.50000000000000 79.904 > 9 58 Br 0.29077784030515 0.75000000000000 0.50000000000000 79.904 > 9 59 Br 0.20922215969485 0.25000000000000 0.00000000000000 79.904 > 11 60 Br 0.20922215969485 0.75000000000000 0.00000000000000 79.904 > 11 61 Br 0.70922215969485 0.25000000000000 0.50000000000000 79.904 > 13 62 Br 0.70922215969485 0.75000000000000 0.50000000000000 79.904 > 13 63 Br 0.79077784030515 0.25000000000000 0.00000000000000 79.904 > 15 64 Br 0.79077784030515 0.75000000000000 0.00000000000000 79.904 > 15 65 Br 0.87878882130311 0.39518822971763 0.07316284421301 79.904 > 17 66 Br 0.87878882130311 0.89518822971763 0.07316284421301 79.904 > 17 67 Br 0.12121117869689 0.35481177028237 0.57316284421301 79.904 > 19 68 Br 0.12121117869689 0.85481177028237 0.57316284421301 79.904 > 19 69 Br 0.12121117869689 0.14518822971763 0.42683715578699 79.904 > 21 70 Br 0.12121117869689 0.64518822971763 0.42683715578699 79.904 > 21 71 Br 0.87878882130311 0.10481177028237 0.92683715578699 79.904 > 23 72 Br 0.87878882130311 0.60481177028237 0.92683715578699 79.904 > 23 73 Br 0.62111034457615 0.21336717265702 0.79034112649948 79.904 > 25 74 Br 0.62111034457615 0.71336717265702 0.79034112649948 79.904 > 25 75 Br 0.87888965542385 0.28663282734298 0.29034112649949 79.904 > 27 76 Br 0.87888965542385 0.78663282734298 0.29034112649949 79.904 > 27 77 Br 0.87888965542385 0.21336717265702 0.70965887350052 79.904 > 29 78 Br 0.87888965542385 0.71336717265702 0.70965887350052 79.904 > 29 79 Br 0.62111034457615 0.28663282734298 0.20965887350051 79.904 > 31 80 Br 0.62111034457615 0.78663282734298 0.20965887350051 79.904 > 31 81 Br 0.37888965542385 0.28663282734298 0.20965887350051 79.904 > 33 82 Br 0.37888965542385 0.78663282734298 0.20965887350051 79.904 > 33 83 Br 0.12111034457615 0.21336717265702 0.70965887350052 79.904 > 35 84 Br 0.12111034457615 0.71336717265702 0.70965887350052 79.904 > 35 85 Br 0.12111034457615 0.28663282734298 0.29034112649949 79.904 > 37 86 Br 0.12111034457615 0.78663282734298 0.29034112649949 79.904 > 37 87 Br 0.37888965542385 0.21336717265702 0.79034112649948 79.904 > 39 88 Br 0.37888965542385 0.71336717265702 0.79034112649948 79.904 > 39 89 Br 0.12121117869689 0.39518822971763 0.07316284421301 79.904 > 41 90 Br 0.12121117869689 0.89518822971763 0.07316284421301 79.904 > 41 91 Br 0.87878882130311 0.35481177028237 0.57316284421301 79.904 > 43 92 Br 0.87878882130311 0.85481177028237 0.57316284421301 79.904 > 43 93 Br 0.87878882130311 0.14518822971763 0.42683715578699 79.904 > 45 94 Br 0.87878882130311 0.64518822971763 0.42683715578699 79.904 > 45 95 Br 0.12121117869689 0.10481177028237 0.92683715578699 79.904 > 47 96 Br 0.12121117869689 0.60481177028237 0.92683715578699 79.904 > 47 97 W 0.50000000000000 0.21573290441157 0.14164282817802 183.840 > 97 98 W 0.50000000000000 0.71573290441157 0.14164282817802 183.840 > 97 99 W 0.50000000000000 0.03426709558843 0.64164282817802 183.840 > 99 100 W 0.50000000000000 0.53426709558843 0.64164282817802 183.840 > 99 101 W 0.50000000000000 0.46573290441157 0.35835717182198 183.840 > 101 102 W 0.50000000000000 0.96573290441157 0.35835717182198 183.840 > 101 103 W 0.50000000000000 0.28426709558843 0.85835717182198 183.840 > 103 104 W 0.50000000000000 0.78426709558843 0.85835717182198 183.840 > 103 105 W 0.50000000000000 0.32084724471877 0.06847555150050 183.840 > 105 106 W 0.50000000000000 0.82084724471877 0.06847555150050 183.840 > 105 107 W 0.50000000000000 0.42915275528123 0.56847555150050 183.840 > 107 108 W 0.50000000000000 0.92915275528123 0.56847555150050 183.840 > 107 109 W 0.50000000000000 0.07084724471877 0.43152444849950 183.840 > 109 110 W 0.50000000000000 0.57084724471877 0.43152444849950 183.840 > 109 111 W 0.50000000000000 0.17915275528123 0.93152444849950 183.840 > 111 112 W 0.50000000000000 0.67915275528123 0.93152444849950 183.840 > 111 113 W 0.62269466856317 0.00000000000000 0.50000000000000 183.840 > 113 114 W 0.62269466856317 0.50000000000000 0.50000000000000 183.840 > 113 115 W 0.87730533143683 0.00000000000000 0.00000000000000 183.840 > 115 116 W 0.87730533143683 0.50000000000000 0.00000000000000 183.840 > 115 117 W 0.37730533143683 0.00000000000000 0.50000000000000 183.840 > 117 118 W 0.37730533143683 0.50000000000000 0.50000000000000 183.840 > 117 119 W 0.12269466856317 0.00000000000000 0.00000000000000 183.840 > 119 120 W 0.12269466856317 0.50000000000000 0.00000000000000 183.840 > 119 121 W 0.00000000000000 0.46573290441157 0.14164282817802 183.840 > 97 122 W 0.00000000000000 0.96573290441157 0.14164282817802 183.840 > 97 123 W 0.00000000000000 0.28426709558843 0.64164282817802 183.840 > 99 124 W 0.00000000000000 0.78426709558843 0.64164282817802 183.840 > 99 125 W 0.00000000000000 0.21573290441157 0.35835717182198 183.840 > 101 126 W 0.00000000000000 0.71573290441157 0.35835717182198 183.840 > 101 127 W 0.00000000000000 0.03426709558843 0.85835717182198 183.840 > 103 128 W 0.00000000000000 0.53426709558843 0.85835717182198 183.840 > 103 129 W 0.00000000000000 0.07084724471877 0.06847555150050 183.840 > 105 130 W 0.00000000000000 0.57084724471877 0.06847555150050 183.840 > 105 131 W 0.00000000000000 0.17915275528123 0.56847555150050 183.840 > 107 132 W 0.00000000000000 0.67915275528123 0.56847555150050 183.840 > 107 133 W 0.00000000000000 0.32084724471877 0.43152444849950 183.840 > 109 134 W 0.00000000000000 0.82084724471877 0.43152444849950 183.840 > 109 135 W 0.00000000000000 0.42915275528123 0.93152444849950 183.840 > 111 136 W 0.00000000000000 0.92915275528123 0.93152444849950 183.840 > 111 137 W 0.12269466856317 0.25000000000000 0.50000000000000 183.840 > 113 138 W 0.12269466856317 0.75000000000000 0.50000000000000 183.840 > 113 139 W 0.37730533143683 0.25000000000000 0.00000000000000 183.840 > 115 140 W 0.37730533143683 0.75000000000000 0.00000000000000 183.840 > 115 141 W 0.87730533143683 0.25000000000000 0.50000000000000 183.840 > 117 142 W 0.87730533143683 0.75000000000000 0.50000000000000 183.840 > 117 143 W 0.62269466856317 0.25000000000000 0.00000000000000 183.840 > 119 144 W 0.62269466856317 0.75000000000000 0.00000000000000 183.840 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4495901 0.0000000 0.0000000 0.0000000 4.8642572 0.0000000 0.0000000 0.0000000 4.8742269 -------------------------- Born effective charges -------------------------- 1 Br -0.0715079 0.0000000 0.0000000 0.0000000 -1.5006510 -1.4398662 0.0000000 -1.4385894 -1.5010002 2 Br -0.0715079 0.0000000 0.0000000 0.0000000 -1.5006510 1.4398662 0.0000000 1.4385894 -1.5010002 3 Br -0.0715079 0.0000000 0.0000000 0.0000000 -1.5006510 1.4398662 0.0000000 1.4385894 -1.5010002 4 Br -0.0715079 0.0000000 0.0000000 0.0000000 -1.5006510 -1.4398662 0.0000000 -1.4385894 -1.5010002 5 Br -2.1936673 0.0000000 0.0000000 0.0000000 -0.5181129 0.1047920 0.0000000 0.0712881 -0.5084642 6 Br -2.1936673 0.0000000 0.0000000 0.0000000 -0.5181129 -0.1047920 0.0000000 -0.0712881 -0.5084642 7 Br -2.1936673 0.0000000 0.0000000 0.0000000 -0.5181129 0.1047920 0.0000000 0.0712881 -0.5084642 8 Br -2.1936673 0.0000000 0.0000000 0.0000000 -0.5181129 -0.1047920 0.0000000 -0.0712881 -0.5084642 9 Br -0.2905019 -0.1847397 0.1889983 -0.2762986 -0.4791007 0.2236005 0.2065683 0.2048982 -0.1419936 10 Br -0.2905019 -0.1847397 -0.1889983 -0.2762986 -0.4791007 -0.2236005 -0.2065683 -0.2048982 -0.1419936 11 Br -0.2905019 0.1847397 0.1889983 0.2762986 -0.4791007 -0.2236005 0.2065683 -0.2048982 -0.1419936 12 Br -0.2905019 0.1847397 -0.1889983 0.2762986 -0.4791007 0.2236005 -0.2065683 0.2048982 -0.1419936 13 Br -0.2921950 0.2035603 0.1956995 0.2126242 -0.1420427 -0.2069437 0.2725705 -0.2276952 -0.4865660 14 Br -0.2921950 0.2035603 -0.1956995 0.2126242 -0.1420427 0.2069437 -0.2725705 0.2276952 -0.4865660 15 Br -0.2921950 -0.2035603 0.1956995 -0.2126242 -0.1420427 0.2069437 0.2725705 0.2276952 -0.4865660 16 Br -0.2921950 -0.2035603 -0.1956995 -0.2126242 -0.1420427 -0.2069437 -0.2725705 -0.2276952 -0.4865660 17 Br -0.2921950 0.2035603 0.1956995 0.2126242 -0.1420427 -0.2069437 0.2725705 -0.2276952 -0.4865660 18 Br -0.2921950 0.2035603 -0.1956995 0.2126242 -0.1420427 0.2069437 -0.2725705 0.2276952 -0.4865660 19 Br -0.2921950 -0.2035603 0.1956995 -0.2126242 -0.1420427 0.2069437 0.2725705 0.2276952 -0.4865660 20 Br -0.2921950 -0.2035603 -0.1956995 -0.2126242 -0.1420427 -0.2069437 -0.2725705 -0.2276952 -0.4865660 21 Br -0.2905019 0.1847397 -0.1889983 0.2762986 -0.4791007 0.2236005 -0.2065683 0.2048982 -0.1419936 22 Br -0.2905019 0.1847397 0.1889983 0.2762986 -0.4791007 -0.2236005 0.2065683 -0.2048982 -0.1419936 23 Br -0.2905019 -0.1847397 -0.1889983 -0.2762986 -0.4791007 -0.2236005 -0.2065683 -0.2048982 -0.1419936 24 Br -0.2905019 -0.1847397 0.1889983 -0.2762986 -0.4791007 0.2236005 0.2065683 0.2048982 -0.1419936 25 W 0.6932902 0.0000000 0.0000000 0.0000000 0.9120734 -0.8128245 0.0000000 -0.2796116 1.5803628 26 W 0.6932902 0.0000000 0.0000000 0.0000000 0.9120734 0.8128245 0.0000000 0.2796116 1.5803628 27 W 0.6932902 0.0000000 0.0000000 0.0000000 0.9120734 0.8128245 0.0000000 0.2796116 1.5803628 28 W 0.6932902 0.0000000 0.0000000 0.0000000 0.9120734 -0.8128245 0.0000000 -0.2796116 1.5803628 29 W 0.6816562 0.0000000 0.0000000 0.0000000 1.5814744 0.3007000 0.0000000 0.8010819 0.9203831 30 W 0.6816562 0.0000000 0.0000000 0.0000000 1.5814744 -0.3007000 0.0000000 -0.8010819 0.9203831 31 W 0.6816562 0.0000000 0.0000000 0.0000000 1.5814744 -0.3007000 0.0000000 -0.8010819 0.9203831 32 W 0.6816562 0.0000000 0.0000000 0.0000000 1.5814744 0.3007000 0.0000000 0.8010819 0.9203831 33 W 2.0556226 0.0000000 0.0000000 0.0000000 0.7675029 -0.1373182 0.0000000 0.1322228 0.7658377 34 W 2.0556226 0.0000000 0.0000000 0.0000000 0.7675029 0.1373182 0.0000000 -0.1322228 0.7658377 35 W 2.0556226 0.0000000 0.0000000 0.0000000 0.7675029 -0.1373182 0.0000000 0.1322228 0.7658377 36 W 2.0556226 0.0000000 0.0000000 0.0000000 0.7675029 0.1373182 0.0000000 -0.1322228 0.7658377 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 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: 0.41, Number of G-points: 299, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.405 ( 0.000 0.000 0.000) 0.000 0.621 ( 0.000 0.000 0.000) 0.000 0.721 ( 0.000 0.000 0.000) 0.000 0.978 ( 0.000 0.000 0.000) 0.000 1.110 ( 0.000 0.000 0.000) 0.000 1.118 ( 0.000 0.000 0.000) 0.000 1.139 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 4.185 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.259 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.369 ( 0.000 0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.772 ( 0.000 0.000 0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 4.872 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.952 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 5.132 ( 0.000 0.000 0.000) 0.000 5.141 ( 0.000 0.000 0.000) 0.000 5.192 ( 0.000 0.000 0.000) 0.000 5.278 ( 0.000 0.000 0.000) 0.000 5.287 ( 0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.302 ( 0.000 0.000 0.000) 0.000 5.519 ( 0.000 0.000 0.000) 0.000 5.565 ( 0.000 0.000 0.000) 0.000 5.633 ( 0.000 0.000 0.000) 0.000 5.664 ( 0.000 0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 6.003 ( 0.000 0.000 0.000) 0.000 6.005 ( 0.000 0.000 0.000) 0.000 6.038 ( 0.000 0.000 0.000) 0.000 6.102 ( 0.000 0.000 0.000) 0.000 6.149 ( 0.000 0.000 0.000) 0.000 6.155 ( 0.000 0.000 0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.267 ( 0.000 0.000 0.000) 0.000 6.273 ( 0.000 0.000 0.000) 0.000 6.319 ( 0.000 0.000 0.000) 0.000 6.332 ( 0.000 0.000 0.000) 0.000 6.337 ( 0.000 0.000 0.000) 0.000 6.345 ( 0.000 0.000 0.000) 0.000 6.492 ( 0.000 0.000 0.000) 0.000 6.605 ( 0.000 0.000 0.000) 0.000 6.606 ( 0.000 0.000 0.000) 0.000 7.553 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 7.619 ( 0.000 0.000 0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 7.657 ( 0.000 0.000 0.000) 0.000 7.701 ( 0.000 0.000 0.000) 0.000 7.721 ( 0.000 0.000 0.000) 0.000 7.725 ( 0.000 0.000 0.000) 0.000 7.821 ( 0.000 0.000 0.000) 0.000 7.849 ( 0.000 0.000 0.000) 0.000 7.939 ( 0.000 0.000 0.000) 0.000 7.942 ( 0.000 0.000 0.000) 0.000 7.994 ( 0.000 0.000 0.000) 0.000 8.023 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.163 ( 4.441 -6.826 0.000) 8.143 0.334 ( 2.940 -16.568 0.000) 16.827 0.345 ( 5.389 -15.575 0.000) 16.481 0.423 ( 2.316 0.105 0.000) 2.319 0.652 ( -0.243 -3.651 0.000) 3.659 0.760 ( -0.324 -4.299 0.000) 4.312 0.962 ( 0.271 2.177 0.000) 2.194 1.023 ( -1.035 7.215 0.000) 7.289 1.075 ( 1.474 6.518 0.000) 6.683 1.106 ( -0.946 4.468 0.000) 4.567 1.256 ( -1.093 -3.589 0.000) 3.752 1.422 ( 0.225 1.847 0.000) 1.860 1.519 ( -0.557 -6.367 0.000) 6.392 1.711 ( 0.888 2.795 0.000) 2.933 1.731 ( -1.669 -1.684 0.000) 2.371 1.774 ( 0.048 0.851 0.000) 0.852 1.805 ( -0.541 0.318 0.000) 0.628 1.827 ( -0.264 1.172 0.000) 1.201 1.904 ( -1.185 0.114 0.000) 1.190 1.966 ( -1.527 2.797 0.000) 3.187 2.257 ( 0.780 -0.077 0.000) 0.784 2.260 ( 0.027 -1.308 0.000) 1.308 2.372 ( 0.654 0.327 0.000) 0.731 2.391 ( 0.477 1.394 0.000) 1.474 2.897 ( -0.035 -1.146 0.000) 1.147 2.976 ( -0.087 2.970 0.000) 2.971 3.013 ( -0.276 -0.057 0.000) 0.282 3.118 ( 0.079 4.297 0.000) 4.297 3.170 ( 0.018 -2.157 0.000) 2.157 3.252 ( 0.105 -2.131 0.000) 2.133 3.275 ( -0.245 -2.627 0.000) 2.638 3.298 ( 0.022 -3.058 0.000) 3.058 3.322 ( -0.043 1.856 0.000) 1.856 3.480 ( -0.083 0.910 0.000) 0.914 3.519 ( -0.134 -0.521 0.000) 0.538 3.530 ( 0.147 -0.157 0.000) 0.215 3.585 ( -0.104 1.216 0.000) 1.221 3.606 ( 0.241 0.912 0.000) 0.943 3.615 ( -0.983 0.556 0.000) 1.129 3.626 ( 0.041 0.287 0.000) 0.290 3.628 ( 0.059 0.220 0.000) 0.228 3.639 ( -0.006 -0.710 0.000) 0.710 3.654 ( -0.055 -0.065 0.000) 0.085 3.666 ( -0.052 -0.890 0.000) 0.891 3.690 ( -0.019 -5.238 0.000) 5.238 3.692 ( 0.118 1.290 0.000) 1.295 3.696 ( 0.087 0.343 0.000) 0.353 3.897 ( -0.004 2.043 0.000) 2.043 4.194 ( -0.085 -1.102 0.000) 1.105 4.243 ( -0.149 -0.835 0.000) 0.849 4.254 ( 0.325 0.879 0.000) 0.937 4.298 ( -0.018 0.342 0.000) 0.342 4.305 ( 0.079 -0.436 0.000) 0.443 4.334 ( -0.578 0.154 0.000) 0.599 4.352 ( -0.115 1.294 0.000) 1.299 4.354 ( 0.030 0.211 0.000) 0.213 4.523 ( -0.038 -5.683 0.000) 5.684 4.774 ( -0.043 -1.284 0.000) 1.285 4.775 ( 0.522 -0.102 0.000) 0.532 4.814 ( 2.240 1.759 0.000) 2.848 4.872 ( 0.127 1.756 0.000) 1.761 4.883 ( 0.075 -1.133 0.000) 1.135 4.888 ( -0.037 -0.718 0.000) 0.719 4.946 ( 0.079 0.754 0.000) 0.758 4.949 ( 0.055 0.894 0.000) 0.896 5.036 ( 0.026 9.757 0.000) 9.757 5.164 ( -0.923 -0.647 0.000) 1.128 5.189 ( -0.028 0.382 0.000) 0.383 5.280 ( 0.156 -0.050 0.000) 0.164 5.286 ( -0.078 0.053 0.000) 0.094 5.297 ( -0.052 0.176 0.000) 0.183 5.299 ( -0.150 0.156 0.000) 0.216 5.523 ( 0.009 -0.463 0.000) 0.463 5.560 ( -0.015 0.511 0.000) 0.512 5.645 ( 0.080 -1.210 0.000) 1.213 5.728 ( -0.011 0.893 0.000) 0.893 5.739 ( 0.090 -7.202 0.000) 7.202 6.004 ( -0.656 0.981 0.000) 1.181 6.022 ( -0.027 -1.627 0.000) 1.627 6.055 ( 0.033 -1.923 0.000) 1.923 6.097 ( 0.152 0.752 0.000) 0.767 6.150 ( 0.013 -0.135 0.000) 0.136 6.169 ( -1.287 0.521 0.000) 1.389 6.224 ( -0.047 2.769 0.000) 2.769 6.269 ( 0.059 -0.928 0.000) 0.930 6.272 ( 0.013 -0.598 0.000) 0.598 6.294 ( -0.063 -1.076 0.000) 1.078 6.314 ( 0.013 0.582 0.000) 0.582 6.329 ( -0.004 0.329 0.000) 0.329 6.341 ( 0.809 1.368 0.000) 1.589 6.399 ( -4.912 -4.001 0.000) 6.336 6.482 ( -0.417 0.788 0.000) 0.891 6.616 ( 0.315 -0.882 0.000) 0.937 6.699 ( 5.942 5.845 0.000) 8.335 7.562 ( 0.101 -0.993 0.000) 0.998 7.565 ( -0.131 -1.128 0.000) 1.136 7.622 ( -0.344 -0.616 0.000) 0.706 7.638 ( 0.136 0.984 0.000) 0.993 7.647 ( -0.158 1.056 0.000) 1.068 7.676 ( 0.270 1.895 0.000) 1.915 7.737 ( 0.025 -1.300 0.000) 1.300 7.751 ( 0.144 -2.103 0.000) 2.108 7.814 ( 0.360 1.035 0.000) 1.096 7.838 ( -0.241 1.020 0.000) 1.048 7.939 ( 0.250 0.190 0.000) 0.314 7.946 ( -0.779 -0.944 0.000) 1.224 7.997 ( 0.795 0.690 0.000) 1.053 8.023 ( -0.013 0.074 0.000) 0.075 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 3.846 -5.532 0.000) 6.738 0.423 ( -0.112 2.042 0.000) 2.045 0.628 ( 2.494 -11.859 0.000) 12.118 0.642 ( 1.966 -11.700 0.000) 11.864 0.736 ( 0.283 -6.450 0.000) 6.457 0.830 ( -0.128 -2.860 0.000) 2.863 0.887 ( -0.621 5.645 0.000) 5.679 0.914 ( 0.125 3.345 0.000) 3.348 0.947 ( 0.610 9.074 0.000) 9.094 0.964 ( -2.222 8.462 0.000) 8.749 1.326 ( -0.911 -5.243 0.000) 5.322 1.388 ( 0.927 3.307 0.000) 3.434 1.614 ( -1.757 -6.049 0.000) 6.299 1.671 ( 2.050 4.050 0.000) 4.539 1.736 ( -1.506 -1.672 0.000) 2.250 1.758 ( 0.519 1.839 0.000) 1.911 1.795 ( -0.970 -0.426 0.000) 1.060 1.799 ( 0.326 1.450 0.000) 1.486 1.889 ( -0.708 -0.104 0.000) 0.715 1.904 ( -0.627 2.073 0.000) 2.166 2.271 ( 1.254 0.204 0.000) 1.270 2.276 ( -1.007 -1.133 0.000) 1.515 2.373 ( 0.086 0.096 0.000) 0.129 2.376 ( 0.688 1.088 0.000) 1.288 2.915 ( -0.393 -1.184 0.000) 1.247 2.933 ( 0.269 1.904 0.000) 1.923 3.016 ( -0.691 -1.542 0.000) 1.690 3.053 ( 0.611 3.681 0.000) 3.732 3.218 ( 0.092 -3.258 0.000) 3.260 3.275 ( -0.151 2.919 0.000) 2.923 3.308 ( 0.284 -2.469 0.000) 2.485 3.323 ( 0.091 -3.737 0.000) 3.738 3.328 ( -0.208 -0.412 0.000) 0.461 3.406 ( -0.385 4.980 0.000) 4.995 3.539 ( 0.292 -1.044 0.000) 1.084 3.562 ( -0.225 1.248 0.000) 1.268 3.585 ( -0.659 -2.693 0.000) 2.772 3.593 ( 0.619 1.084 0.000) 1.249 3.602 ( -0.469 -1.964 0.000) 2.019 3.623 ( 0.016 0.058 0.000) 0.060 3.625 ( 0.048 0.144 0.000) 0.152 3.649 ( 0.009 -0.266 0.000) 0.267 3.653 ( -0.045 0.066 0.000) 0.080 3.659 ( 0.118 2.775 0.000) 2.778 3.680 ( -0.105 -0.788 0.000) 0.795 3.690 ( 0.074 0.511 0.000) 0.517 3.776 ( -0.063 -4.793 0.000) 4.794 3.848 ( 0.045 3.703 0.000) 3.703 4.216 ( -0.277 -1.630 0.000) 1.653 4.238 ( 0.439 1.471 0.000) 1.535 4.258 ( -0.192 -1.163 0.000) 1.179 4.279 ( -0.185 1.351 0.000) 1.363 4.316 ( 0.115 -0.693 0.000) 0.703 4.331 ( -0.133 0.944 0.000) 0.954 4.337 ( -0.012 -0.695 0.000) 0.695 4.348 ( -0.067 0.507 0.000) 0.511 4.652 ( -0.015 -9.351 0.000) 9.351 4.787 ( 0.570 0.393 0.000) 0.693 4.801 ( 0.115 -1.140 0.000) 1.146 4.814 ( 0.227 -0.318 0.000) 0.391 4.822 ( 0.293 6.131 0.000) 6.138 4.864 ( -0.050 7.025 0.000) 7.025 4.905 ( -0.017 -1.307 0.000) 1.307 4.906 ( -0.008 -1.470 0.000) 1.470 4.930 ( 0.025 1.425 0.000) 1.426 4.930 ( 0.089 1.270 0.000) 1.273 5.166 ( -0.089 -0.479 0.000) 0.487 5.177 ( -0.199 0.687 0.000) 0.716 5.283 ( 0.195 0.004 0.000) 0.195 5.284 ( -0.121 -0.023 0.000) 0.123 5.294 ( -0.026 0.119 0.000) 0.122 5.294 ( -0.126 0.105 0.000) 0.164 5.534 ( 0.019 -0.784 0.000) 0.784 5.548 ( -0.027 0.822 0.000) 0.822 5.673 ( 0.120 -1.847 0.000) 1.851 5.705 ( -0.072 1.679 0.000) 1.681 5.867 ( 0.112 -6.888 0.000) 6.889 5.960 ( -0.286 3.688 0.000) 3.699 6.051 ( -0.081 -1.862 0.000) 1.864 6.079 ( 0.192 1.567 0.000) 1.579 6.095 ( -0.224 -2.694 0.000) 2.703 6.136 ( -0.210 2.124 0.000) 2.134 6.156 ( 0.037 -0.671 0.000) 0.672 6.179 ( -0.052 2.114 0.000) 2.115 6.284 ( -0.043 -0.958 0.000) 0.959 6.291 ( -0.219 -1.540 0.000) 1.555 6.301 ( 0.030 0.939 0.000) 0.939 6.306 ( 0.233 -0.024 0.000) 0.234 6.322 ( 0.234 1.203 0.000) 1.226 6.322 ( 0.032 0.503 0.000) 0.504 6.418 ( -0.660 -2.387 0.000) 2.476 6.454 ( -0.547 1.707 0.000) 1.792 6.642 ( 0.019 -1.803 0.000) 1.803 6.673 ( 1.577 2.966 0.000) 3.359 7.587 ( 0.173 -1.584 0.000) 1.594 7.589 ( -0.187 -1.707 0.000) 1.717 7.617 ( 0.190 1.595 0.000) 1.607 7.620 ( -0.226 1.621 0.000) 1.637 7.632 ( -0.477 -1.194 0.000) 1.286 7.651 ( 0.465 1.671 0.000) 1.735 7.765 ( -0.167 -1.973 0.000) 1.981 7.786 ( 0.174 -1.681 0.000) 1.690 7.795 ( 0.332 1.719 0.000) 1.750 7.815 ( -0.153 1.392 0.000) 1.400 7.941 ( 0.680 0.215 0.000) 0.713 7.947 ( -1.045 -0.576 0.000) 1.193 8.002 ( 0.779 -0.081 0.000) 0.784 8.016 ( -0.424 0.441 0.000) 0.612 ======================= Grid point 6 (4/27) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.209 ( 7.817 0.000 0.000) 7.817 0.232 ( 8.283 0.000 0.000) 8.283 0.297 ( 9.444 0.000 0.000) 9.444 0.476 ( 3.994 0.000 0.000) 3.994 0.611 ( -0.853 -0.000 0.000) 0.853 0.712 ( -0.526 -0.000 0.000) 0.526 0.981 ( -0.182 -0.000 0.000) 0.182 1.069 ( -2.308 -0.000 0.000) 2.308 1.140 ( 0.044 0.000 0.000) 0.044 1.166 ( 2.693 0.000 0.000) 2.693 1.192 ( -3.157 -0.000 0.000) 3.157 1.439 ( -0.016 -0.000 0.000) 0.016 1.451 ( -0.179 -0.000 0.000) 0.179 1.688 ( -2.056 -0.000 0.000) 2.056 1.741 ( 0.282 0.000 0.000) 0.282 1.788 ( 1.180 0.000 0.000) 1.180 1.791 ( -1.984 -0.000 0.000) 1.984 1.829 ( -0.631 -0.000 0.000) 0.631 1.900 ( 0.272 0.000 0.000) 0.272 1.964 ( -2.112 -0.000 0.000) 2.112 2.246 ( -0.526 -0.000 0.000) 0.526 2.268 ( 0.962 0.000 0.000) 0.962 2.387 ( 0.759 0.000 0.000) 0.759 2.410 ( 0.572 0.000 0.000) 0.572 2.888 ( 0.043 0.000 0.000) 0.043 3.004 ( -0.312 -0.000 0.000) 0.312 3.011 ( -0.160 -0.000 0.000) 0.160 3.151 ( 0.002 0.000 0.000) 0.002 3.183 ( 0.906 0.000 0.000) 0.906 3.239 ( -0.164 -0.000 0.000) 0.164 3.243 ( 0.102 0.000 0.000) 0.102 3.254 ( 0.179 0.000 0.000) 0.179 3.337 ( -0.060 -0.000 0.000) 0.060 3.456 ( -0.161 -0.000 0.000) 0.161 3.521 ( 0.399 0.000 0.000) 0.399 3.581 ( -0.321 -0.000 0.000) 0.321 3.599 ( -0.051 -0.000 0.000) 0.051 3.610 ( -1.158 -0.000 0.000) 1.158 3.612 ( 0.037 0.000 0.000) 0.037 3.615 ( 0.195 0.000 0.000) 0.195 3.631 ( 0.082 0.000 0.000) 0.082 3.631 ( -0.074 -0.000 0.000) 0.074 3.631 ( 0.045 0.000 0.000) 0.045 3.653 ( 0.062 0.000 0.000) 0.062 3.656 ( -0.104 -0.000 0.000) 0.104 3.699 ( -0.153 -0.000 0.000) 0.153 3.705 ( 0.236 0.000 0.000) 0.236 3.914 ( -0.039 -0.000 0.000) 0.039 4.184 ( -0.049 -0.000 0.000) 0.049 4.236 ( 0.063 0.000 0.000) 0.063 4.268 ( 0.588 0.000 0.000) 0.588 4.298 ( 0.138 0.000 0.000) 0.138 4.302 ( 0.142 0.000 0.000) 0.142 4.340 ( -0.079 -0.000 0.000) 0.079 4.357 ( 0.095 0.000 0.000) 0.095 4.365 ( -0.225 -0.000 0.000) 0.225 4.470 ( -0.017 -0.000 0.000) 0.017 4.763 ( -0.034 -0.000 0.000) 0.034 4.778 ( 0.138 0.000 0.000) 0.138 4.839 ( -1.481 -0.000 0.000) 1.481 4.874 ( 0.143 0.000 0.000) 0.143 4.881 ( -0.097 -0.000 0.000) 0.097 4.889 ( 0.077 0.000 0.000) 0.077 4.954 ( 0.133 0.000 0.000) 0.133 4.959 ( 0.108 0.000 0.000) 0.108 5.133 ( 0.091 0.000 0.000) 0.091 5.138 ( -0.213 -0.000 0.000) 0.213 5.194 ( 0.187 0.000 0.000) 0.187 5.282 ( 0.267 0.000 0.000) 0.267 5.285 ( -0.155 -0.000 0.000) 0.155 5.297 ( -0.275 -0.000 0.000) 0.275 5.298 ( -0.095 -0.000 0.000) 0.095 5.519 ( 0.022 0.000 0.000) 0.022 5.565 ( -0.021 -0.000 0.000) 0.021 5.635 ( 0.119 0.000 0.000) 0.119 5.666 ( 0.086 0.000 0.000) 0.086 5.737 ( 0.019 0.000 0.000) 0.019 6.000 ( -0.216 -0.000 0.000) 0.216 6.005 ( 0.010 0.000 0.000) 0.010 6.042 ( 0.282 0.000 0.000) 0.282 6.105 ( 0.178 0.000 0.000) 0.178 6.149 ( 0.021 0.000 0.000) 0.021 6.154 ( -0.073 -0.000 0.000) 0.073 6.260 ( 0.004 0.000 0.000) 0.004 6.264 ( 0.270 0.000 0.000) 0.270 6.267 ( -0.014 -0.000 0.000) 0.014 6.271 ( -0.173 -0.000 0.000) 0.173 6.319 ( 0.022 0.000 0.000) 0.022 6.332 ( -0.021 -0.000 0.000) 0.021 6.333 ( -0.308 -0.000 0.000) 0.308 6.386 ( 3.057 0.000 0.000) 3.057 6.488 ( 0.177 0.000 0.000) 0.177 6.611 ( 0.074 0.000 0.000) 0.074 6.785 ( -1.945 -0.000 0.000) 1.945 7.553 ( -0.221 -0.000 0.000) 0.221 7.553 ( -0.004 -0.000 0.000) 0.004 7.611 ( -0.536 -0.000 0.000) 0.536 7.649 ( 0.205 0.000 0.000) 0.205 7.653 ( -0.253 -0.000 0.000) 0.253 7.706 ( 0.359 0.000 0.000) 0.359 7.727 ( 0.100 0.000 0.000) 0.100 7.728 ( 0.447 0.000 0.000) 0.447 7.831 ( 0.644 0.000 0.000) 0.644 7.843 ( -0.397 -0.000 0.000) 0.397 7.927 ( -0.799 -0.000 0.000) 0.799 7.942 ( 0.099 0.000 0.000) 0.099 8.009 ( -0.021 -0.000 0.000) 0.021 8.026 ( 0.251 0.000 0.000) 0.251 ======================= Grid point 7 (5/27) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 7.326 -2.567 0.000) 7.763 0.451 ( 4.790 -10.042 0.000) 11.126 0.489 ( 3.787 -9.464 0.000) 10.193 0.494 ( 2.176 1.406 0.000) 2.591 0.636 ( -0.969 -4.431 0.000) 4.536 0.749 ( -0.394 -4.332 0.000) 4.350 0.958 ( -0.677 1.800 0.000) 1.923 0.980 ( -2.191 5.509 0.000) 5.929 1.059 ( -2.323 6.204 0.000) 6.625 1.125 ( 1.882 8.630 0.000) 8.833 1.224 ( -0.935 -5.144 0.000) 5.228 1.435 ( 0.768 0.796 0.000) 1.106 1.498 ( -0.796 -4.952 0.000) 5.016 1.685 ( -1.186 -1.944 0.000) 2.277 1.740 ( 1.224 0.940 0.000) 1.544 1.761 ( -2.690 -0.572 0.000) 2.750 1.791 ( 0.916 1.410 0.000) 1.681 1.813 ( -0.657 0.829 0.000) 1.058 1.900 ( 0.899 1.006 0.000) 1.349 1.929 ( -0.651 1.491 0.000) 1.627 2.242 ( -1.258 -0.947 0.000) 1.574 2.283 ( 0.780 -0.321 0.000) 0.844 2.385 ( 0.085 0.882 0.000) 0.886 2.405 ( 0.347 1.266 0.000) 1.312 2.893 ( -0.226 -0.711 0.000) 0.747 2.974 ( -0.065 2.447 0.000) 2.448 3.003 ( -0.311 0.421 0.000) 0.523 3.137 ( 1.036 4.610 0.000) 4.725 3.171 ( 0.037 -2.239 0.000) 2.239 3.259 ( 0.288 -2.647 0.000) 2.663 3.273 ( 0.329 -2.537 0.000) 2.558 3.302 ( 0.222 -2.801 0.000) 2.810 3.320 ( -0.103 1.893 0.000) 1.896 3.477 ( -0.112 1.455 0.000) 1.459 3.515 ( -0.135 -0.539 0.000) 0.556 3.535 ( 0.170 -0.402 0.000) 0.436 3.582 ( -0.094 1.360 0.000) 1.363 3.588 ( -0.857 0.497 0.000) 0.991 3.616 ( 0.417 0.566 0.000) 0.703 3.626 ( -0.063 0.356 0.000) 0.361 3.626 ( -0.228 0.081 0.000) 0.242 3.640 ( 0.073 -0.700 0.000) 0.703 3.655 ( 0.151 0.011 0.000) 0.151 3.664 ( -0.118 -0.879 0.000) 0.887 3.689 ( -0.043 -5.177 0.000) 5.177 3.696 ( -0.070 0.162 0.000) 0.177 3.697 ( 0.213 1.387 0.000) 1.403 3.896 ( -0.013 1.967 0.000) 1.967 4.192 ( -0.090 -0.918 0.000) 0.923 4.243 ( 0.228 -0.614 0.000) 0.655 4.267 ( 0.571 0.987 0.000) 1.141 4.297 ( 0.007 0.571 0.000) 0.571 4.308 ( 0.131 -0.405 0.000) 0.426 4.335 ( 0.506 0.246 0.000) 0.563 4.348 ( -0.169 1.210 0.000) 1.221 4.356 ( 0.093 0.300 0.000) 0.314 4.523 ( -0.018 -5.683 0.000) 5.683 4.773 ( -0.045 -1.250 0.000) 1.251 4.781 ( -0.383 -0.484 0.000) 0.617 4.812 ( -1.686 0.427 0.000) 1.740 4.874 ( -0.036 1.651 0.000) 1.652 4.885 ( 0.085 -1.014 0.000) 1.017 4.886 ( -0.072 -0.780 0.000) 0.784 4.949 ( 0.125 0.778 0.000) 0.788 4.951 ( 0.068 0.972 0.000) 0.975 5.037 ( 0.021 9.922 0.000) 9.922 5.147 ( -0.335 -1.153 0.000) 1.201 5.189 ( 0.058 0.812 0.000) 0.814 5.282 ( -0.158 0.014 0.000) 0.159 5.286 ( 0.241 0.007 0.000) 0.241 5.293 ( -0.214 0.036 0.000) 0.217 5.295 ( -0.085 0.137 0.000) 0.161 5.523 ( 0.021 -0.458 0.000) 0.459 5.560 ( -0.023 0.518 0.000) 0.518 5.648 ( 0.122 -1.219 0.000) 1.225 5.728 ( -0.016 0.925 0.000) 0.925 5.741 ( 0.041 -7.177 0.000) 7.177 5.991 ( -0.266 0.845 0.000) 0.886 6.020 ( -0.064 -1.556 0.000) 1.558 6.057 ( 0.099 -1.350 0.000) 1.353 6.101 ( 0.120 0.726 0.000) 0.736 6.150 ( 0.024 -0.143 0.000) 0.145 6.151 ( -0.213 0.376 0.000) 0.432 6.223 ( -0.037 2.770 0.000) 2.770 6.271 ( 0.045 -0.512 0.000) 0.514 6.273 ( 0.067 -0.601 0.000) 0.605 6.291 ( -0.110 -1.223 0.000) 1.228 6.314 ( 0.022 0.582 0.000) 0.582 6.329 ( -0.006 0.289 0.000) 0.289 6.334 ( -0.471 -0.280 0.000) 0.548 6.425 ( 3.688 0.687 0.000) 3.751 6.484 ( 0.834 1.228 0.000) 1.484 6.615 ( -0.560 -0.717 0.000) 0.910 6.727 ( -1.708 2.648 0.000) 3.151 7.560 ( -0.206 -1.158 0.000) 1.177 7.564 ( 0.008 -1.177 0.000) 1.177 7.609 ( -0.513 -0.638 0.000) 0.819 7.640 ( -0.257 1.053 0.000) 1.084 7.644 ( 0.220 0.977 0.000) 1.001 7.687 ( 0.467 1.841 0.000) 1.900 7.738 ( -0.036 -1.085 0.000) 1.086 7.758 ( 0.316 -1.833 0.000) 1.860 7.828 ( 0.567 1.232 0.000) 1.356 7.831 ( -0.239 0.741 0.000) 0.779 7.923 ( -0.708 -0.604 0.000) 0.931 7.945 ( 0.111 -0.312 0.000) 0.331 8.007 ( 0.045 -0.050 0.000) 0.068 8.023 ( 0.064 0.702 0.000) 0.705 ======================= Grid point 8 (6/27) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( -0.707 6.513 0.000) 6.551 0.429 ( 2.563 0.379 0.000) 2.591 0.677 ( 0.974 -7.186 0.000) 7.252 0.706 ( 2.763 -8.238 0.000) 8.689 0.733 ( -0.815 -7.865 0.000) 7.907 0.815 ( -1.173 -1.921 0.000) 2.251 0.866 ( -0.654 3.048 0.000) 3.117 0.895 ( -1.184 6.456 0.000) 6.563 0.923 ( -0.396 3.428 0.000) 3.451 0.953 ( -0.097 10.032 0.000) 10.033 1.306 ( -0.478 -5.055 0.000) 5.078 1.414 ( 0.798 3.470 0.000) 3.561 1.571 ( -1.057 -4.963 0.000) 5.074 1.718 ( 0.257 -2.397 0.000) 2.411 1.727 ( 1.479 4.256 0.000) 4.506 1.752 ( -1.813 -2.131 0.000) 2.798 1.770 ( 0.533 0.549 0.000) 0.765 1.800 ( -0.264 0.028 0.000) 0.266 1.896 ( 0.707 0.388 0.000) 0.806 1.909 ( 0.611 0.766 0.000) 0.980 2.244 ( -0.979 -1.016 0.000) 1.411 2.297 ( 0.540 -0.167 0.000) 0.565 2.364 ( -0.512 0.921 0.000) 1.053 2.383 ( -0.045 1.304 0.000) 1.304 2.905 ( -0.272 -1.093 0.000) 1.127 2.940 ( 0.178 1.478 0.000) 1.488 3.004 ( -0.154 -1.368 0.000) 1.377 3.075 ( 0.681 3.974 0.000) 4.032 3.221 ( 0.078 -3.359 0.000) 3.360 3.273 ( -0.035 3.103 0.000) 3.103 3.322 ( 0.580 -1.891 0.000) 1.978 3.328 ( 0.190 -4.540 0.000) 4.544 3.330 ( 0.191 -0.111 0.000) 0.221 3.397 ( -0.212 5.059 0.000) 5.063 3.547 ( 0.272 -0.913 0.000) 0.952 3.557 ( -0.109 1.414 0.000) 1.418 3.567 ( -0.476 -1.480 0.000) 1.555 3.597 ( -0.028 -3.471 0.000) 3.471 3.611 ( 0.520 0.554 0.000) 0.760 3.621 ( -0.100 0.023 0.000) 0.103 3.622 ( -0.162 0.018 0.000) 0.163 3.651 ( 0.098 -0.371 0.000) 0.384 3.655 ( 0.097 0.188 0.000) 0.212 3.661 ( 0.066 3.053 0.000) 3.053 3.677 ( -0.082 -0.805 0.000) 0.809 3.691 ( 0.027 0.376 0.000) 0.377 3.774 ( -0.042 -4.785 0.000) 4.785 3.849 ( 0.024 3.636 0.000) 3.636 4.210 ( -0.155 -1.353 0.000) 1.362 4.250 ( 0.273 1.697 0.000) 1.719 4.263 ( 0.423 -1.165 0.000) 1.239 4.282 ( 0.230 1.154 0.000) 1.177 4.319 ( 0.073 -0.691 0.000) 0.695 4.328 ( -0.072 0.910 0.000) 0.913 4.344 ( 0.417 -0.269 0.000) 0.496 4.350 ( 0.138 0.571 0.000) 0.587 4.652 ( 0.027 -9.383 0.000) 9.383 4.780 ( -0.977 -0.422 0.000) 1.064 4.783 ( -1.356 0.273 0.000) 1.383 4.804 ( -0.101 -2.361 0.000) 2.364 4.820 ( -0.169 7.239 0.000) 7.241 4.863 ( -0.013 6.737 0.000) 6.737 4.905 ( -0.014 -1.364 0.000) 1.364 4.906 ( -0.010 -1.320 0.000) 1.320 4.930 ( 0.011 1.461 0.000) 1.461 4.932 ( 0.052 1.366 0.000) 1.367 5.165 ( -0.010 -1.106 0.000) 1.106 5.174 ( -0.060 0.746 0.000) 0.748 5.280 ( -0.107 -0.002 0.000) 0.107 5.287 ( 0.083 0.122 0.000) 0.148 5.292 ( -0.048 -0.084 0.000) 0.096 5.294 ( 0.018 -0.060 0.000) 0.063 5.534 ( 0.017 -0.790 0.000) 0.790 5.548 ( -0.013 0.819 0.000) 0.819 5.676 ( 0.068 -1.813 0.000) 1.815 5.703 ( -0.057 1.763 0.000) 1.764 5.870 ( 0.074 -7.030 0.000) 7.030 5.955 ( -0.078 3.503 0.000) 3.504 6.048 ( -0.088 -1.756 0.000) 1.758 6.083 ( 0.064 1.594 0.000) 1.595 6.091 ( -0.080 -2.690 0.000) 2.691 6.134 ( 0.038 1.514 0.000) 1.514 6.157 ( 0.025 -0.703 0.000) 0.704 6.178 ( -0.027 2.128 0.000) 2.129 6.283 ( -0.016 -0.913 0.000) 0.913 6.285 ( -0.152 -0.922 0.000) 0.934 6.301 ( 0.016 0.934 0.000) 0.934 6.307 ( -0.038 -0.679 0.000) 0.680 6.323 ( 0.036 0.399 0.000) 0.401 6.325 ( 0.037 0.997 0.000) 0.998 6.456 ( 2.122 0.222 0.000) 2.133 6.476 ( 1.857 1.557 0.000) 2.423 6.614 ( -1.831 -0.807 0.000) 2.001 6.668 ( -1.106 1.942 0.000) 2.235 7.584 ( -0.121 -1.748 0.000) 1.753 7.590 ( 0.051 -1.751 0.000) 1.751 7.614 ( -0.190 1.609 0.000) 1.620 7.620 ( -0.163 -0.778 0.000) 0.795 7.623 ( -0.008 1.145 0.000) 1.145 7.662 ( 0.303 1.656 0.000) 1.684 7.760 ( -0.150 -1.665 0.000) 1.672 7.790 ( 0.088 -1.412 0.000) 1.415 7.805 ( 0.290 1.914 0.000) 1.936 7.813 ( 0.000 1.253 0.000) 1.253 7.925 ( -0.495 -0.559 0.000) 0.747 7.957 ( 0.351 -0.681 0.000) 0.767 8.004 ( -0.339 1.289 0.000) 1.333 8.014 ( 0.192 -0.436 0.000) 0.476 ======================= Grid point 9 (7/27) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( -0.000 8.096 0.000) 8.096 0.420 ( -0.000 1.238 0.000) 1.238 0.592 ( -0.000 14.168 0.000) 14.168 0.602 ( -0.000 16.432 0.000) 16.432 0.733 ( -0.000 5.453 0.000) 5.453 0.832 ( -0.000 0.998 0.000) 0.998 0.896 ( 0.000 -5.269 0.000) 5.269 0.907 ( 0.000 -3.755 0.000) 3.755 0.933 ( 0.000 -8.516 0.000) 8.516 0.997 ( 0.000 -8.878 0.000) 8.878 1.341 ( -0.000 5.227 0.000) 5.227 1.375 ( 0.000 -3.461 0.000) 3.461 1.639 ( -0.000 6.619 0.000) 6.619 1.642 ( 0.000 -4.282 0.000) 4.282 1.749 ( 0.000 -1.564 0.000) 1.564 1.772 ( -0.000 1.212 0.000) 1.212 1.792 ( 0.000 -2.969 0.000) 2.969 1.799 ( 0.000 -0.457 0.000) 0.457 1.911 ( 0.000 -0.157 0.000) 0.157 1.921 ( 0.000 -2.842 0.000) 2.842 2.250 ( 0.000 -0.379 0.000) 0.379 2.288 ( -0.000 1.687 0.000) 1.687 2.361 ( 0.000 -1.241 0.000) 1.241 2.367 ( -0.000 0.391 0.000) 0.391 2.921 ( -0.000 1.307 0.000) 1.307 2.929 ( 0.000 -2.208 0.000) 2.208 3.028 ( -0.000 1.830 0.000) 1.830 3.048 ( 0.000 -3.736 0.000) 3.736 3.217 ( -0.000 3.220 0.000) 3.220 3.279 ( 0.000 -3.129 0.000) 3.129 3.304 ( -0.000 3.393 0.000) 3.393 3.324 ( -0.000 2.962 0.000) 2.962 3.335 ( -0.000 0.914 0.000) 0.914 3.412 ( 0.000 -4.933 0.000) 4.933 3.534 ( -0.000 1.101 0.000) 1.101 3.566 ( 0.000 -1.137 0.000) 1.137 3.584 ( 0.000 -1.267 0.000) 1.267 3.593 ( -0.000 4.349 0.000) 4.349 3.616 ( 0.000 -0.058 0.000) 0.058 3.622 ( 0.000 -0.130 0.000) 0.130 3.623 ( 0.000 -0.243 0.000) 0.243 3.650 ( -0.000 0.485 0.000) 0.485 3.655 ( 0.000 -0.026 0.000) 0.026 3.656 ( 0.000 -2.857 0.000) 2.857 3.682 ( -0.000 0.781 0.000) 0.781 3.688 ( 0.000 -0.539 0.000) 0.539 3.776 ( -0.000 4.798 0.000) 4.798 3.847 ( 0.000 -3.743 0.000) 3.743 4.221 ( -0.000 1.781 0.000) 1.781 4.232 ( 0.000 -1.346 0.000) 1.346 4.264 ( -0.000 1.273 0.000) 1.273 4.286 ( 0.000 -1.048 0.000) 1.048 4.314 ( -0.000 0.699 0.000) 0.699 4.333 ( 0.000 -0.980 0.000) 0.980 4.343 ( -0.000 0.356 0.000) 0.356 4.351 ( 0.000 -0.210 0.000) 0.210 4.653 ( -0.000 9.332 0.000) 9.332 4.771 ( -0.000 0.021 0.000) 0.021 4.779 ( 0.000 -0.502 0.000) 0.502 4.806 ( -0.000 2.332 0.000) 2.332 4.816 ( 0.000 -6.929 0.000) 6.929 4.865 ( 0.000 -7.202 0.000) 7.202 4.905 ( -0.000 1.273 0.000) 1.273 4.906 ( -0.000 1.577 0.000) 1.577 4.929 ( 0.000 -1.210 0.000) 1.210 4.929 ( 0.000 -1.393 0.000) 1.393 5.168 ( 0.000 -0.068 0.000) 0.068 5.181 ( 0.000 -0.706 0.000) 0.706 5.279 ( -0.000 0.042 0.000) 0.042 5.286 ( -0.000 0.017 0.000) 0.017 5.294 ( 0.000 -0.198 0.000) 0.198 5.296 ( 0.000 -0.206 0.000) 0.206 5.534 ( -0.000 0.778 0.000) 0.778 5.549 ( 0.000 -0.821 0.000) 0.821 5.671 ( -0.000 1.862 0.000) 1.862 5.706 ( 0.000 -1.628 0.000) 1.628 5.865 ( -0.000 6.889 0.000) 6.889 5.965 ( 0.000 -4.009 0.000) 4.009 6.052 ( -0.000 1.914 0.000) 1.914 6.076 ( 0.000 -1.524 0.000) 1.524 6.099 ( -0.000 2.712 0.000) 2.712 6.141 ( 0.000 -2.965 0.000) 2.965 6.155 ( -0.000 0.652 0.000) 0.652 6.180 ( 0.000 -2.121 0.000) 2.121 6.285 ( -0.000 0.926 0.000) 0.926 6.294 ( -0.000 1.843 0.000) 1.843 6.299 ( 0.000 -0.697 0.000) 0.697 6.300 ( 0.000 -0.932 0.000) 0.932 6.319 ( 0.000 -0.163 0.000) 0.163 6.321 ( 0.000 -0.522 0.000) 0.522 6.473 ( 0.000 -0.663 0.000) 0.663 6.482 ( -0.000 0.182 0.000) 0.182 6.600 ( 0.000 -0.170 0.000) 0.170 6.633 ( -0.000 1.411 0.000) 1.411 7.583 ( -0.000 1.555 0.000) 1.555 7.591 ( -0.000 1.695 0.000) 1.695 7.614 ( 0.000 -1.661 0.000) 1.661 7.623 ( 0.000 -1.688 0.000) 1.688 7.640 ( -0.000 1.201 0.000) 1.201 7.644 ( 0.000 -1.685 0.000) 1.685 7.768 ( -0.000 2.139 0.000) 2.139 7.783 ( -0.000 0.613 0.000) 0.613 7.792 ( 0.000 -0.362 0.000) 0.362 7.818 ( 0.000 -1.427 0.000) 1.427 7.931 ( 0.000 -0.470 0.000) 0.470 7.975 ( -0.000 1.501 0.000) 1.501 7.976 ( 0.000 -0.927 0.000) 0.927 8.022 ( 0.000 -0.230 0.000) 0.230 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 4.900 0.000 0.000) 4.900 0.410 ( 4.401 0.000 0.000) 4.401 0.467 ( 3.288 0.000 0.000) 3.288 0.552 ( 1.312 0.000 0.000) 1.312 0.578 ( -1.367 -0.000 0.000) 1.367 0.701 ( -0.244 -0.000 0.000) 0.244 0.955 ( -1.329 -0.000 0.000) 1.329 0.996 ( -2.338 -0.000 0.000) 2.338 1.115 ( -1.954 -0.000 0.000) 1.954 1.141 ( 0.028 0.000 0.000) 0.028 1.243 ( 2.280 0.000 0.000) 2.280 1.439 ( 0.024 0.000 0.000) 0.024 1.449 ( 0.009 0.000 0.000) 0.009 1.657 ( 0.201 0.000 0.000) 0.201 1.714 ( -3.163 -0.000 0.000) 3.163 1.756 ( 0.898 0.000 0.000) 0.898 1.813 ( -0.381 -0.000 0.000) 0.381 1.817 ( 0.513 0.000 0.000) 0.513 1.925 ( 1.017 0.000 0.000) 1.017 1.935 ( -0.194 -0.000 0.000) 0.194 2.217 ( -1.067 -0.000 0.000) 1.067 2.286 ( 0.272 0.000 0.000) 0.272 2.394 ( -0.047 -0.000 0.000) 0.047 2.420 ( 0.088 0.000 0.000) 0.088 2.886 ( -0.124 -0.000 0.000) 0.124 2.997 ( -0.137 -0.000 0.000) 0.137 3.008 ( -0.057 -0.000 0.000) 0.057 3.151 ( 0.004 0.000 0.000) 0.004 3.207 ( 0.645 0.000 0.000) 0.645 3.236 ( -0.058 -0.000 0.000) 0.058 3.253 ( 0.471 0.000 0.000) 0.471 3.261 ( 0.207 0.000 0.000) 0.207 3.336 ( -0.034 -0.000 0.000) 0.034 3.453 ( -0.077 -0.000 0.000) 0.077 3.531 ( 0.312 0.000 0.000) 0.312 3.571 ( -0.330 -0.000 0.000) 0.330 3.584 ( -0.570 -0.000 0.000) 0.570 3.597 ( -0.060 -0.000 0.000) 0.060 3.614 ( 0.120 0.000 0.000) 0.120 3.623 ( 0.355 0.000 0.000) 0.355 3.624 ( -0.286 -0.000 0.000) 0.286 3.630 ( -0.144 -0.000 0.000) 0.144 3.633 ( 0.062 0.000 0.000) 0.062 3.653 ( -0.119 -0.000 0.000) 0.119 3.657 ( 0.138 0.000 0.000) 0.138 3.696 ( -0.093 -0.000 0.000) 0.093 3.711 ( 0.163 0.000 0.000) 0.163 3.913 ( -0.028 -0.000 0.000) 0.028 4.184 ( 0.004 0.000 0.000) 0.004 4.241 ( 0.227 0.000 0.000) 0.227 4.283 ( 0.368 0.000 0.000) 0.368 4.302 ( 0.087 0.000 0.000) 0.087 4.306 ( 0.091 0.000 0.000) 0.091 4.345 ( 0.325 0.000 0.000) 0.325 4.360 ( -0.135 -0.000 0.000) 0.135 4.360 ( 0.062 0.000 0.000) 0.062 4.470 ( -0.011 -0.000 0.000) 0.011 4.762 ( -0.020 -0.000 0.000) 0.020 4.771 ( -0.445 -0.000 0.000) 0.445 4.792 ( -1.467 -0.000 0.000) 1.467 4.877 ( 0.089 0.000 0.000) 0.089 4.878 ( -0.060 -0.000 0.000) 0.060 4.888 ( -0.093 -0.000 0.000) 0.093 4.957 ( 0.075 0.000 0.000) 0.075 4.961 ( 0.063 0.000 0.000) 0.063 5.133 ( -0.115 -0.000 0.000) 0.115 5.136 ( 0.078 0.000 0.000) 0.078 5.200 ( 0.161 0.000 0.000) 0.161 5.281 ( -0.117 -0.000 0.000) 0.117 5.288 ( 0.157 0.000 0.000) 0.157 5.291 ( -0.155 -0.000 0.000) 0.155 5.296 ( -0.057 -0.000 0.000) 0.057 5.520 ( 0.014 0.000 0.000) 0.014 5.564 ( -0.012 -0.000 0.000) 0.012 5.638 ( 0.075 0.000 0.000) 0.075 5.666 ( -0.042 -0.000 0.000) 0.042 5.737 ( 0.001 0.000 0.000) 0.001 5.994 ( -0.138 -0.000 0.000) 0.138 6.006 ( 0.013 0.000 0.000) 0.013 6.049 ( 0.165 0.000 0.000) 0.165 6.108 ( 0.032 0.000 0.000) 0.032 6.150 ( 0.015 0.000 0.000) 0.015 6.152 ( -0.034 -0.000 0.000) 0.034 6.260 ( 0.002 0.000 0.000) 0.002 6.266 ( -0.071 -0.000 0.000) 0.071 6.266 ( -0.049 -0.000 0.000) 0.049 6.271 ( 0.173 0.000 0.000) 0.173 6.320 ( 0.014 0.000 0.000) 0.014 6.325 ( -0.181 -0.000 0.000) 0.181 6.331 ( -0.010 -0.000 0.000) 0.010 6.487 ( 3.598 0.000 0.000) 3.598 6.507 ( 0.861 0.000 0.000) 0.861 6.604 ( -0.449 -0.000 0.000) 0.449 6.714 ( -2.810 -0.000 0.000) 2.810 7.548 ( -0.126 -0.000 0.000) 0.126 7.553 ( -0.007 -0.000 0.000) 0.007 7.598 ( -0.336 -0.000 0.000) 0.336 7.647 ( -0.146 -0.000 0.000) 0.146 7.655 ( 0.178 0.000 0.000) 0.178 7.717 ( 0.306 0.000 0.000) 0.306 7.728 ( -0.033 -0.000 0.000) 0.033 7.739 ( 0.262 0.000 0.000) 0.262 7.834 ( -0.206 -0.000 0.000) 0.206 7.846 ( 0.382 0.000 0.000) 0.382 7.912 ( -0.244 -0.000 0.000) 0.244 7.941 ( -0.133 -0.000 0.000) 0.133 8.004 ( -0.220 -0.000 0.000) 0.220 8.033 ( 0.214 0.000 0.000) 0.214 ======================= Grid point 13 (9/27) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -0.000 1.484 0.000) 1.484 0.509 ( -0.000 5.110 0.000) 5.110 0.520 ( 0.000 -9.623 0.000) 9.623 0.541 ( 0.000 -10.420 0.000) 10.420 0.612 ( 0.000 -5.013 0.000) 5.013 0.742 ( 0.000 -4.056 0.000) 4.056 0.938 ( -0.000 4.382 0.000) 4.382 0.944 ( -0.000 0.436 0.000) 0.436 1.019 ( -0.000 6.850 0.000) 6.850 1.153 ( -0.000 10.620 0.000) 10.620 1.212 ( 0.000 -5.321 0.000) 5.321 1.452 ( -0.000 0.009 0.000) 0.009 1.486 ( 0.000 -3.915 0.000) 3.915 1.685 ( 0.000 -2.223 0.000) 2.223 1.698 ( 0.000 -1.395 0.000) 1.395 1.766 ( 0.000 -0.383 0.000) 0.383 1.796 ( -0.000 2.158 0.000) 2.158 1.807 ( -0.000 0.925 0.000) 0.925 1.920 ( -0.000 1.299 0.000) 1.299 1.926 ( -0.000 0.822 0.000) 0.822 2.219 ( 0.000 -0.993 0.000) 0.993 2.292 ( 0.000 -0.497 0.000) 0.497 2.383 ( -0.000 1.186 0.000) 1.186 2.408 ( -0.000 1.346 0.000) 1.346 2.889 ( 0.000 -0.534 0.000) 0.534 2.973 ( -0.000 2.155 0.000) 2.155 2.999 ( -0.000 0.583 0.000) 0.583 3.154 ( -0.000 4.510 0.000) 4.510 3.172 ( 0.000 -2.298 0.000) 2.298 3.262 ( 0.000 -3.010 0.000) 3.010 3.284 ( 0.000 -2.646 0.000) 2.646 3.306 ( 0.000 -2.743 0.000) 2.743 3.318 ( -0.000 2.010 0.000) 2.010 3.475 ( -0.000 1.800 0.000) 1.800 3.513 ( 0.000 -0.628 0.000) 0.628 3.538 ( 0.000 -0.460 0.000) 0.460 3.577 ( -0.000 0.142 0.000) 0.142 3.581 ( -0.000 1.404 0.000) 1.404 3.622 ( -0.000 0.043 0.000) 0.043 3.623 ( -0.000 0.471 0.000) 0.471 3.624 ( -0.000 0.374 0.000) 0.374 3.641 ( 0.000 -0.775 0.000) 0.775 3.658 ( -0.000 0.053 0.000) 0.053 3.662 ( 0.000 -0.901 0.000) 0.901 3.689 ( 0.000 -5.175 0.000) 5.175 3.695 ( -0.000 0.060 0.000) 0.060 3.700 ( -0.000 1.456 0.000) 1.456 3.896 ( -0.000 1.920 0.000) 1.920 4.190 ( 0.000 -0.790 0.000) 0.790 4.249 ( 0.000 -0.738 0.000) 0.738 4.276 ( -0.000 1.057 0.000) 1.057 4.298 ( -0.000 0.543 0.000) 0.543 4.310 ( 0.000 -0.386 0.000) 0.386 4.344 ( -0.000 0.884 0.000) 0.884 4.347 ( -0.000 0.284 0.000) 0.284 4.358 ( -0.000 0.279 0.000) 0.279 4.522 ( 0.000 -5.709 0.000) 5.709 4.768 ( 0.000 -0.118 0.000) 0.118 4.772 ( 0.000 -1.249 0.000) 1.249 4.778 ( -0.000 0.350 0.000) 0.350 4.873 ( -0.000 1.652 0.000) 1.652 4.885 ( 0.000 -0.842 0.000) 0.842 4.886 ( 0.000 -0.927 0.000) 0.927 4.951 ( -0.000 0.785 0.000) 0.785 4.952 ( -0.000 1.026 0.000) 1.026 5.037 ( -0.000 10.037 0.000) 10.037 5.143 ( 0.000 -1.168 0.000) 1.168 5.190 ( -0.000 1.046 0.000) 1.046 5.280 ( 0.000 -0.001 0.000) 0.001 5.289 ( -0.000 0.051 0.000) 0.051 5.290 ( 0.000 -0.051 0.000) 0.051 5.294 ( -0.000 0.103 0.000) 0.103 5.524 ( 0.000 -0.460 0.000) 0.460 5.559 ( -0.000 0.521 0.000) 0.521 5.650 ( 0.000 -1.219 0.000) 1.219 5.728 ( -0.000 1.068 0.000) 1.068 5.741 ( 0.000 -7.349 0.000) 7.349 5.988 ( -0.000 0.809 0.000) 0.809 6.019 ( 0.000 -1.463 0.000) 1.463 6.058 ( 0.000 -1.072 0.000) 1.072 6.103 ( -0.000 0.694 0.000) 0.694 6.149 ( -0.000 0.400 0.000) 0.400 6.151 ( 0.000 -0.149 0.000) 0.149 6.222 ( -0.000 2.760 0.000) 2.760 6.271 ( 0.000 -0.564 0.000) 0.564 6.274 ( 0.000 -0.298 0.000) 0.298 6.290 ( 0.000 -1.243 0.000) 1.243 6.315 ( -0.000 0.582 0.000) 0.582 6.328 ( 0.000 -0.321 0.000) 0.321 6.329 ( -0.000 0.262 0.000) 0.262 6.498 ( -0.000 1.690 0.000) 1.690 6.507 ( -0.000 0.750 0.000) 0.750 6.599 ( -0.000 0.093 0.000) 0.093 6.682 ( -0.000 1.081 0.000) 1.081 7.557 ( 0.000 -1.160 0.000) 1.160 7.564 ( 0.000 -1.217 0.000) 1.217 7.601 ( 0.000 -0.683 0.000) 0.683 7.636 ( -0.000 1.085 0.000) 1.085 7.647 ( -0.000 1.032 0.000) 1.032 7.695 ( -0.000 1.840 0.000) 1.840 7.736 ( 0.000 -0.996 0.000) 0.996 7.763 ( 0.000 -1.701 0.000) 1.701 7.828 ( -0.000 0.546 0.000) 0.546 7.837 ( -0.000 1.330 0.000) 1.330 7.914 ( 0.000 -0.363 0.000) 0.363 7.945 ( 0.000 -0.629 0.000) 0.629 8.006 ( 0.000 -0.441 0.000) 0.441 8.025 ( -0.000 1.099 0.000) 1.099 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.127 ( 0.000 0.000 6.553) 6.553 0.397 ( 0.000 0.000 17.829) 17.829 0.427 ( 0.000 0.000 19.038) 19.038 0.468 ( 0.000 0.000 -9.015) 9.015 0.486 ( 0.000 0.000 7.000) 7.000 0.847 ( 0.000 0.000 2.199) 2.199 0.881 ( 0.000 0.000 -3.308) 3.308 0.994 ( 0.000 0.000 -8.282) 8.282 1.081 ( 0.000 0.000 -2.718) 2.718 1.101 ( 0.000 0.000 -11.042) 11.042 1.246 ( 0.000 0.000 6.275) 6.275 1.455 ( 0.000 0.000 -0.606) 0.606 1.540 ( 0.000 0.000 6.445) 6.445 1.745 ( 0.000 0.000 0.221) 0.221 1.745 ( 0.000 0.000 1.326) 1.326 1.765 ( 0.000 0.000 -0.759) 0.759 1.773 ( 0.000 0.000 -3.366) 3.366 1.825 ( 0.000 0.000 -1.443) 1.443 1.919 ( 0.000 0.000 0.975) 0.975 1.992 ( 0.000 0.000 -1.951) 1.951 2.255 ( 0.000 0.000 0.869) 0.869 2.268 ( 0.000 0.000 1.234) 1.234 2.354 ( 0.000 0.000 -1.035) 1.035 2.386 ( 0.000 0.000 -1.350) 1.350 2.891 ( 0.000 0.000 0.705) 0.705 2.970 ( 0.000 0.000 -2.993) 2.993 3.000 ( 0.000 0.000 -0.224) 0.224 3.102 ( 0.000 0.000 -4.225) 4.225 3.180 ( 0.000 0.000 2.537) 2.537 3.279 ( 0.000 0.000 2.913) 2.913 3.289 ( 0.000 0.000 2.837) 2.837 3.300 ( 0.000 0.000 2.738) 2.738 3.311 ( 0.000 0.000 -2.420) 2.420 3.473 ( 0.000 0.000 -4.092) 4.092 3.523 ( 0.000 0.000 0.806) 0.806 3.537 ( 0.000 0.000 3.699) 3.699 3.579 ( 0.000 0.000 -1.469) 1.469 3.607 ( 0.000 0.000 -0.360) 0.360 3.619 ( 0.000 0.000 -0.763) 0.763 3.621 ( 0.000 0.000 -0.267) 0.267 3.627 ( 0.000 0.000 -0.262) 0.262 3.641 ( 0.000 0.000 0.666) 0.666 3.656 ( 0.000 0.000 -0.112) 0.112 3.671 ( 0.000 0.000 1.038) 1.038 3.685 ( 0.000 0.000 -1.632) 1.632 3.696 ( 0.000 0.000 -0.163) 0.163 3.710 ( 0.000 0.000 5.100) 5.100 3.888 ( 0.000 0.000 -2.465) 2.465 4.196 ( 0.000 0.000 0.988) 0.988 4.247 ( 0.000 0.000 0.967) 0.967 4.248 ( 0.000 0.000 -0.949) 0.949 4.296 ( 0.000 0.000 -0.778) 0.778 4.301 ( 0.000 0.000 0.406) 0.406 4.335 ( 0.000 0.000 -1.263) 1.263 4.345 ( 0.000 0.000 0.245) 0.245 4.364 ( 0.000 0.000 -0.398) 0.398 4.551 ( 0.000 0.000 6.890) 6.890 4.772 ( 0.000 0.000 0.084) 0.084 4.780 ( 0.000 0.000 1.575) 1.575 4.786 ( 0.000 0.000 -0.492) 0.492 4.866 ( 0.000 0.000 -1.902) 1.902 4.883 ( 0.000 0.000 1.005) 1.005 4.896 ( 0.000 0.000 1.181) 1.181 4.940 ( 0.000 0.000 -1.120) 1.120 4.948 ( 0.000 0.000 -0.811) 0.811 4.997 ( 0.000 0.000 -10.956) 10.956 5.166 ( 0.000 0.000 -0.091) 0.091 5.182 ( 0.000 0.000 -0.753) 0.753 5.281 ( 0.000 0.000 0.237) 0.237 5.288 ( 0.000 0.000 0.039) 0.039 5.298 ( 0.000 0.000 -0.111) 0.111 5.299 ( 0.000 0.000 -0.209) 0.209 5.525 ( 0.000 0.000 0.582) 0.582 5.558 ( 0.000 0.000 -0.626) 0.626 5.650 ( 0.000 0.000 1.421) 1.421 5.722 ( 0.000 0.000 -1.291) 1.291 5.775 ( 0.000 0.000 7.987) 7.987 6.009 ( 0.000 0.000 -1.968) 1.968 6.028 ( 0.000 0.000 1.896) 1.896 6.056 ( 0.000 0.000 1.937) 1.937 6.094 ( 0.000 0.000 -0.816) 0.816 6.157 ( 0.000 0.000 0.221) 0.221 6.173 ( 0.000 0.000 -1.700) 1.700 6.211 ( 0.000 0.000 -2.569) 2.569 6.274 ( 0.000 0.000 0.184) 0.184 6.274 ( 0.000 0.000 0.668) 0.668 6.296 ( 0.000 0.000 1.272) 1.272 6.311 ( 0.000 0.000 -0.688) 0.688 6.318 ( 0.000 0.000 -1.909) 1.909 6.333 ( 0.000 0.000 -0.450) 0.450 6.492 ( 0.000 0.000 0.736) 0.736 6.496 ( 0.000 0.000 0.313) 0.313 6.605 ( 0.000 0.000 -0.007) 0.007 6.606 ( 0.000 0.000 -0.040) 0.040 7.569 ( 0.000 0.000 1.380) 1.380 7.569 ( 0.000 0.000 1.153) 1.153 7.627 ( 0.000 0.000 0.739) 0.739 7.633 ( 0.000 0.000 -1.171) 1.171 7.642 ( 0.000 0.000 -1.317) 1.317 7.678 ( 0.000 0.000 -1.430) 1.430 7.740 ( 0.000 0.000 1.661) 1.661 7.750 ( 0.000 0.000 1.543) 1.543 7.810 ( 0.000 0.000 -1.041) 1.041 7.830 ( 0.000 0.000 -1.694) 1.694 7.948 ( 0.000 0.000 0.764) 0.764 7.956 ( 0.000 0.000 1.243) 1.243 7.987 ( 0.000 0.000 -0.675) 0.675 8.013 ( 0.000 0.000 -0.901) 0.901 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( 4.696 -3.861 5.487) 8.189 0.299 ( 3.740 -1.635 10.673) 11.427 0.477 ( 1.511 0.214 1.798) 2.359 0.534 ( 0.984 -4.099 -3.527) 5.497 0.659 ( 1.603 -13.451 14.748) 20.025 0.831 ( 0.017 2.916 -5.452) 6.183 0.885 ( -0.590 -1.079 3.204) 3.432 0.924 ( 0.923 7.934 -10.874) 13.492 1.046 ( -1.005 2.802 -0.702) 3.059 1.101 ( -0.129 -0.985 -2.382) 2.581 1.287 ( 0.012 -3.002 2.227) 3.738 1.410 ( -0.300 4.448 -1.271) 4.636 1.569 ( -0.762 -3.472 4.105) 5.430 1.705 ( -0.665 2.621 -0.690) 2.791 1.733 ( -1.514 -0.365 -0.027) 1.557 1.766 ( 0.563 0.433 -0.868) 1.122 1.784 ( -0.057 -0.326 -1.092) 1.141 1.817 ( 0.480 1.403 -1.034) 1.808 1.908 ( -0.968 0.371 0.540) 1.168 1.956 ( -1.702 2.102 -1.119) 2.927 2.251 ( 0.309 0.321 0.240) 0.506 2.278 ( 0.080 -0.217 0.366) 0.433 2.357 ( 0.805 -0.081 -0.294) 0.861 2.394 ( 0.499 -0.219 -0.339) 0.642 2.916 ( 0.022 -2.501 1.811) 3.088 2.966 ( -0.038 -0.212 0.011) 0.216 3.024 ( -0.028 -1.704 -0.184) 1.715 3.101 ( -0.066 0.401 -2.400) 2.434 3.192 ( 0.002 -1.408 1.969) 2.420 3.239 ( -0.080 1.566 0.996) 1.857 3.277 ( -0.294 0.264 1.203) 1.266 3.299 ( -0.011 1.343 -1.991) 2.402 3.345 ( -0.230 -2.285 1.961) 3.020 3.430 ( -0.152 4.013 -4.079) 5.724 3.529 ( 0.165 -0.507 0.760) 0.928 3.557 ( -0.093 -2.211 2.879) 3.631 3.575 ( -0.006 0.512 -0.974) 1.100 3.605 ( -0.713 0.378 -0.420) 0.909 3.614 ( -0.061 0.544 -0.532) 0.763 3.616 ( -0.231 -0.176 -0.090) 0.304 3.617 ( 0.070 0.734 -0.461) 0.870 3.650 ( 0.119 -0.614 0.618) 0.879 3.664 ( -0.027 -0.596 -0.018) 0.597 3.673 ( -0.110 -0.393 0.912) 0.999 3.678 ( 0.087 0.932 -1.361) 1.652 3.695 ( 0.017 0.154 -0.118) 0.195 3.734 ( 0.033 -2.601 3.574) 4.421 3.876 ( -0.016 1.450 -2.011) 2.479 4.204 ( -0.020 -0.839 0.819) 1.173 4.246 ( 0.271 0.557 -0.731) 0.958 4.250 ( -0.254 -0.481 0.625) 0.829 4.291 ( 0.024 0.189 -0.593) 0.623 4.297 ( -0.318 0.677 -0.459) 0.878 4.322 ( -0.025 1.101 -1.326) 1.724 4.347 ( -0.368 -0.781 0.928) 1.268 4.370 ( -0.050 -0.388 0.173) 0.428 4.586 ( -0.019 -4.081 5.734) 7.038 4.777 ( 0.710 -0.094 0.231) 0.752 4.787 ( -0.006 -0.934 1.221) 1.537 4.800 ( 1.798 0.596 -0.726) 2.028 4.859 ( 0.083 1.050 -1.416) 1.765 4.880 ( 0.035 0.001 0.364) 0.366 4.909 ( -0.018 -1.169 1.308) 1.754 4.926 ( 0.054 1.190 -1.290) 1.756 4.952 ( 0.035 0.039 -0.353) 0.357 4.969 ( -0.332 4.978 -8.765) 10.086 5.126 ( 0.093 1.551 0.383) 1.601 5.174 ( -0.039 0.986 -1.252) 1.594 5.282 ( 0.107 -0.021 0.177) 0.208 5.286 ( -0.070 0.074 0.031) 0.106 5.296 ( -0.059 0.134 -0.085) 0.170 5.297 ( -0.113 0.095 -0.138) 0.202 5.528 ( 0.006 -0.322 0.468) 0.568 5.554 ( -0.014 0.379 -0.511) 0.636 5.657 ( 0.060 -0.826 1.119) 1.393 5.716 ( 0.006 0.683 -1.083) 1.281 5.823 ( 0.052 -4.935 6.389) 8.073 6.007 ( -0.085 -0.279 -0.081) 0.303 6.035 ( -0.315 -0.573 0.887) 1.102 6.066 ( 0.015 -1.234 1.263) 1.766 6.091 ( 0.148 0.549 -0.657) 0.869 6.141 ( -0.013 0.734 -0.338) 0.809 6.171 ( -0.684 0.440 -0.847) 1.174 6.194 ( 0.098 1.859 -2.145) 2.840 6.277 ( 0.011 -0.398 0.354) 0.533 6.278 ( 0.019 -0.349 0.558) 0.658 6.303 ( 0.022 -0.559 0.795) 0.972 6.307 ( 0.012 0.411 -0.559) 0.694 6.318 ( 0.642 0.485 -1.476) 1.681 6.332 ( -0.054 0.087 -0.286) 0.304 6.436 ( -4.373 -0.953 2.354) 5.057 6.482 ( -0.817 0.864 -0.135) 1.197 6.617 ( 0.691 -0.697 0.173) 0.996 6.657 ( 4.599 1.794 -2.234) 5.418 7.569 ( -0.040 -0.416 0.822) 0.922 7.583 ( 0.067 -1.062 1.253) 1.644 7.623 ( -0.003 0.945 -1.103) 1.453 7.630 ( -0.209 -0.492 0.652) 0.843 7.639 ( -0.056 0.408 -0.800) 0.899 7.672 ( 0.059 0.759 -0.622) 0.983 7.735 ( 0.105 -0.282 0.663) 0.728 7.773 ( 0.159 -1.621 1.360) 2.122 7.801 ( 0.271 1.226 -1.264) 1.782 7.827 ( -0.073 0.305 -0.973) 1.022 7.945 ( 0.089 0.282 0.583) 0.654 7.955 ( -0.951 -0.563 0.708) 1.312 7.990 ( 0.906 0.379 -0.430) 1.072 8.014 ( 0.057 0.013 -0.796) 0.798 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 3.065 -6.105 3.443) 7.649 0.468 ( 0.006 2.348 3.384) 4.119 0.491 ( 3.168 -10.577 -2.161) 11.250 0.631 ( 0.468 -4.879 -5.585) 7.431 0.725 ( -0.524 9.702 -7.898) 12.521 0.756 ( -0.002 6.273 -5.843) 8.573 0.904 ( 0.860 -8.850 6.052) 10.756 0.933 ( 0.372 -4.448 5.752) 7.280 0.984 ( -0.173 2.932 2.173) 3.654 1.080 ( -1.063 4.541 4.637) 6.577 1.319 ( -0.700 -1.519 -0.955) 1.926 1.342 ( 0.641 2.712 -3.871) 4.770 1.616 ( -1.574 -3.607 0.272) 3.944 1.655 ( 0.474 2.933 -1.295) 3.241 1.734 ( -0.497 -1.624 0.236) 1.714 1.762 ( 0.714 1.650 0.155) 1.804 1.782 ( -0.767 -0.613 -0.923) 1.348 1.794 ( 0.452 1.671 -0.591) 1.829 1.892 ( -0.603 -0.042 0.296) 0.673 1.904 ( -0.793 1.448 -0.053) 1.652 2.255 ( 0.380 -0.310 -0.661) 0.823 2.270 ( -0.315 0.706 -0.911) 1.195 2.379 ( 0.456 -1.150 1.088) 1.648 2.397 ( 0.341 0.687 0.863) 1.155 2.960 ( -0.106 -2.420 3.971) 4.652 2.981 ( 0.073 -0.619 3.567) 3.621 3.036 ( -0.338 -0.824 1.641) 1.867 3.072 ( 0.332 2.970 1.258) 3.242 3.224 ( 0.037 -2.239 0.503) 2.296 3.248 ( 0.025 -1.784 -2.648) 3.193 3.270 ( 0.015 1.493 -1.149) 1.884 3.282 ( -0.004 -0.455 -2.144) 2.192 3.354 ( -0.373 0.603 -0.533) 0.887 3.360 ( -0.317 2.858 -3.556) 4.573 3.543 ( 0.246 -0.833 0.429) 0.968 3.561 ( -0.146 0.900 -0.099) 0.917 3.593 ( -0.542 -0.993 0.806) 1.389 3.597 ( 0.037 -0.504 0.790) 0.938 3.607 ( -0.188 0.019 -0.946) 0.965 3.609 ( 0.174 0.451 -0.818) 0.951 3.616 ( 0.034 -1.039 0.451) 1.133 3.651 ( 0.047 1.975 -0.608) 2.068 3.662 ( 0.270 -0.191 0.621) 0.704 3.667 ( -0.200 0.010 0.601) 0.634 3.682 ( -0.048 -0.662 0.234) 0.703 3.691 ( -0.017 0.366 0.039) 0.369 3.787 ( -0.036 -3.353 1.071) 3.520 3.840 ( 0.025 2.749 -0.781) 2.858 4.221 ( -0.171 -1.194 0.373) 1.262 4.236 ( 0.339 1.005 -0.207) 1.081 4.257 ( -0.219 -0.801 -0.002) 0.830 4.274 ( -0.288 1.168 -0.448) 1.283 4.293 ( 0.087 -0.366 -1.059) 1.124 4.305 ( -0.094 0.807 -1.314) 1.545 4.360 ( 0.031 -0.855 1.246) 1.511 4.371 ( -0.060 0.258 0.934) 0.971 4.684 ( 0.016 -7.269 2.885) 7.821 4.791 ( 0.547 0.274 0.277) 0.672 4.805 ( 0.384 0.471 0.009) 0.608 4.809 ( 0.095 -0.612 0.212) 0.655 4.825 ( 0.119 4.369 -0.576) 4.409 4.849 ( -0.061 4.557 -1.476) 4.791 4.887 ( 0.017 -0.785 -0.527) 0.945 4.905 ( 0.035 1.244 -1.124) 1.677 4.930 ( -0.034 -1.176 1.030) 1.564 4.946 ( 0.051 0.726 0.422) 0.842 5.130 ( 0.134 -0.946 -2.203) 2.401 5.152 ( -0.122 1.340 -2.064) 2.464 5.283 ( 0.127 0.028 0.053) 0.140 5.284 ( -0.097 0.010 0.009) 0.098 5.294 ( -0.031 0.065 -0.012) 0.073 5.294 ( -0.085 0.074 -0.023) 0.114 5.536 ( 0.012 -0.544 0.168) 0.569 5.546 ( -0.021 0.577 -0.211) 0.615 5.677 ( 0.086 -1.294 0.360) 1.346 5.700 ( -0.046 1.207 -0.485) 1.301 5.916 ( 0.031 -5.280 4.027) 6.640 5.987 ( -0.094 2.740 2.214) 3.524 6.052 ( -0.234 -1.742 -0.056) 1.758 6.077 ( 0.194 1.299 -0.273) 1.342 6.097 ( -0.203 -2.244 0.194) 2.261 6.129 ( 0.121 1.383 -0.300) 1.420 6.151 ( -0.256 0.371 -0.960) 1.060 6.162 ( 0.090 1.656 -1.491) 2.230 6.287 ( -0.020 -0.654 0.216) 0.689 6.289 ( -0.067 -0.967 -0.100) 0.974 6.298 ( 0.016 0.665 -0.214) 0.699 6.304 ( 0.381 1.002 -0.516) 1.190 6.320 ( -0.003 -0.545 0.324) 0.634 6.329 ( 0.011 0.371 0.384) 0.534 6.424 ( -0.891 -1.447 0.584) 1.796 6.450 ( -0.633 1.497 -0.350) 1.663 6.642 ( 0.221 -1.292 0.027) 1.311 6.661 ( 1.417 1.812 -0.856) 2.455 7.582 ( -0.031 -1.102 0.033) 1.103 7.600 ( 0.082 0.334 -0.075) 0.352 7.607 ( -0.046 -0.334 0.136) 0.364 7.626 ( -0.031 1.039 0.016) 1.040 7.640 ( -0.336 -1.081 0.697) 1.329 7.656 ( 0.276 1.251 0.383) 1.337 7.752 ( -0.073 -1.467 -0.648) 1.606 7.778 ( 0.223 1.712 -1.253) 2.134 7.800 ( 0.080 -1.292 0.800) 1.521 7.818 ( 0.013 0.748 0.055) 0.751 7.944 ( 0.464 0.225 0.253) 0.574 7.950 ( -0.911 -0.290 0.162) 0.970 7.998 ( 0.716 -0.121 -0.183) 0.749 8.010 ( -0.299 0.310 -0.491) 0.653 ======================= Grid point 31 (13/27) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 7.804 0.000 2.075) 8.075 0.440 ( 3.057 0.000 12.615) 12.980 0.486 ( 3.629 0.000 15.301) 15.725 0.499 ( 2.028 0.000 -3.964) 4.453 0.540 ( 3.123 0.000 5.730) 6.525 0.822 ( -1.794 -0.000 4.837) 5.159 0.896 ( 0.645 0.000 -5.357) 5.395 1.011 ( 0.435 0.000 -6.527) 6.542 1.062 ( -0.876 -0.000 -3.953) 4.049 1.077 ( -1.672 -0.000 -9.562) 9.707 1.255 ( 0.751 0.000 5.721) 5.770 1.445 ( -0.578 -0.000 -0.694) 0.903 1.526 ( -0.969 -0.000 5.731) 5.813 1.690 ( -2.503 -0.000 -0.188) 2.510 1.732 ( -0.043 -0.000 -0.771) 0.773 1.757 ( -1.365 -0.000 -2.640) 2.972 1.797 ( 1.377 0.000 0.833) 1.609 1.831 ( -0.189 -0.000 -0.203) 0.277 1.902 ( -0.426 -0.000 0.200) 0.470 1.946 ( -2.125 -0.000 -1.532) 2.620 2.255 ( -0.475 -0.000 0.847) 0.970 2.278 ( 0.504 0.000 0.580) 0.768 2.373 ( 0.821 0.000 -0.897) 1.216 2.397 ( 0.647 0.000 -1.186) 1.351 2.896 ( 0.220 0.000 0.923) 0.949 2.972 ( 0.130 0.000 -2.667) 2.670 2.997 ( -0.125 -0.000 -0.199) 0.235 3.100 ( 0.280 0.000 -4.572) 4.581 3.180 ( 0.011 0.000 2.532) 2.532 3.270 ( -0.384 -0.000 2.532) 2.561 3.290 ( 0.198 0.000 2.668) 2.675 3.300 ( 0.144 0.000 2.438) 2.442 3.311 ( -0.019 -0.000 -2.287) 2.287 3.471 ( -0.120 -0.000 -4.302) 4.303 3.525 ( 0.045 0.000 2.255) 2.256 3.537 ( 0.024 0.000 2.344) 2.344 3.579 ( -0.002 -0.000 -1.381) 1.381 3.598 ( -0.979 -0.000 -0.620) 1.158 3.605 ( -0.108 -0.000 -0.621) 0.631 3.623 ( 0.115 0.000 -0.231) 0.258 3.627 ( 0.004 0.000 -0.185) 0.185 3.641 ( -0.039 -0.000 0.578) 0.580 3.654 ( -0.136 -0.000 -0.060) 0.149 3.669 ( -0.054 -0.000 1.009) 1.011 3.687 ( 0.181 0.000 -1.707) 1.716 3.696 ( -0.084 -0.000 -0.240) 0.255 3.713 ( 0.148 0.000 5.033) 5.035 3.888 ( -0.010 -0.000 -2.423) 2.423 4.197 ( 0.045 0.000 1.124) 1.125 4.244 ( -0.036 -0.000 0.751) 0.752 4.256 ( 0.494 0.000 -1.071) 1.180 4.294 ( -0.030 -0.000 -1.162) 1.163 4.303 ( 0.132 0.000 0.397) 0.419 4.335 ( -0.014 -0.000 0.375) 0.376 4.337 ( 0.101 0.000 -1.243) 1.247 4.361 ( -0.170 -0.000 -0.371) 0.408 4.550 ( -0.041 -0.000 6.837) 6.838 4.779 ( -0.016 -0.000 1.506) 1.506 4.782 ( 0.203 0.000 0.428) 0.474 4.820 ( -0.130 -0.000 -1.125) 1.132 4.869 ( 0.117 0.000 -1.817) 1.820 4.885 ( 0.138 0.000 0.981) 0.991 4.895 ( -0.112 -0.000 1.175) 1.181 4.942 ( 0.135 0.000 -1.113) 1.122 4.949 ( 0.047 0.000 -0.896) 0.897 4.993 ( -0.208 -0.000 -10.995) 10.997 5.155 ( -0.412 -0.000 0.980) 1.063 5.184 ( 0.130 0.000 -0.805) 0.816 5.283 ( 0.192 0.000 0.124) 0.228 5.286 ( -0.131 -0.000 0.070) 0.148 5.296 ( -0.212 -0.000 -0.130) 0.249 5.296 ( -0.101 -0.000 -0.119) 0.157 5.525 ( 0.017 0.000 0.575) 0.575 5.558 ( -0.013 -0.000 -0.616) 0.617 5.651 ( 0.097 0.000 1.396) 1.400 5.723 ( 0.028 0.000 -1.270) 1.270 5.777 ( 0.057 0.000 7.920) 7.921 5.998 ( -0.410 -0.000 -1.393) 1.452 6.026 ( -0.104 -0.000 2.140) 2.143 6.057 ( 0.116 0.000 1.607) 1.611 6.098 ( 0.190 0.000 -0.802) 0.824 6.151 ( -0.792 -0.000 -0.676) 1.041 6.156 ( -0.046 -0.000 0.260) 0.264 6.213 ( 0.199 0.000 -2.550) 2.558 6.273 ( -0.005 -0.000 0.584) 0.584 6.277 ( 0.077 0.000 0.642) 0.647 6.295 ( -0.086 -0.000 1.233) 1.236 6.311 ( 0.015 0.000 -0.698) 0.699 6.328 ( -0.281 -0.000 -0.407) 0.494 6.333 ( 0.342 0.000 -1.347) 1.389 6.401 ( 0.722 0.000 2.458) 2.562 6.482 ( -0.180 -0.000 -0.671) 0.695 6.620 ( 0.410 0.000 0.855) 0.948 6.718 ( 1.010 0.000 -4.160) 4.281 7.568 ( -0.040 -0.000 1.343) 1.344 7.569 ( -0.110 -0.000 1.348) 1.353 7.620 ( -0.474 -0.000 0.805) 0.934 7.636 ( 0.192 0.000 -1.186) 1.201 7.639 ( -0.218 -0.000 -1.256) 1.275 7.678 ( -0.016 -0.000 -1.659) 1.659 7.744 ( 0.304 0.000 1.463) 1.494 7.757 ( 0.431 0.000 1.718) 1.771 7.820 ( 0.637 0.000 -0.995) 1.181 7.825 ( -0.279 -0.000 -1.542) 1.567 7.937 ( -0.959 -0.000 0.815) 1.258 7.946 ( -0.205 -0.000 0.328) 0.387 8.003 ( 0.487 0.000 -0.320) 0.582 8.018 ( 0.383 0.000 -0.681) 0.781 ======================= Grid point 32 (14/27) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 5.694 1.203 4.407) 7.300 0.430 ( 4.768 -2.486 4.632) 7.097 0.523 ( 1.399 0.538 -0.435) 1.560 0.567 ( 0.950 -1.308 0.658) 1.745 0.721 ( 2.482 -11.754 11.420) 16.575 0.815 ( -1.096 -0.192 0.363) 1.171 0.869 ( -0.740 1.809 -1.567) 2.506 0.942 ( -0.128 8.685 -9.960) 13.215 1.000 ( -2.132 0.664 -1.010) 2.451 1.096 ( -0.033 -0.937 -1.214) 1.534 1.288 ( 0.133 -1.507 3.090) 3.440 1.404 ( 0.005 3.417 -2.372) 4.160 1.538 ( -1.113 -2.812 3.404) 4.554 1.669 ( -1.191 -0.668 -1.468) 2.005 1.728 ( 0.445 0.453 -0.847) 1.058 1.747 ( -1.133 -0.930 -1.017) 1.784 1.801 ( 0.621 1.309 0.668) 1.596 1.815 ( -0.589 1.030 0.078) 1.189 1.894 ( 0.198 0.653 -0.346) 0.765 1.917 ( -0.570 0.861 -0.987) 1.428 2.245 ( -0.862 -0.158 0.420) 0.971 2.283 ( 0.332 0.301 -0.402) 0.601 2.374 ( 0.196 0.191 -0.076) 0.284 2.408 ( 0.306 -0.032 -0.299) 0.429 2.917 ( -0.029 -2.062 2.215) 3.026 2.967 ( 0.115 -0.292 0.285) 0.424 3.024 ( -0.009 -1.487 0.377) 1.534 3.110 ( 0.631 0.146 -3.112) 3.178 3.193 ( 0.036 -1.432 1.942) 2.413 3.238 ( 0.097 1.321 0.674) 1.486 3.275 ( 0.360 0.312 0.962) 1.073 3.298 ( -0.075 1.389 -1.899) 2.353 3.344 ( 0.165 -1.844 1.476) 2.368 3.425 ( -0.176 4.234 -4.215) 5.977 3.536 ( 0.321 -0.619 0.895) 1.135 3.553 ( -0.199 -2.170 2.750) 3.509 3.574 ( -0.057 0.608 -0.796) 1.003 3.583 ( -0.642 0.093 -0.119) 0.659 3.611 ( -0.136 0.748 -0.412) 0.864 3.615 ( 0.066 -0.480 -0.445) 0.658 3.621 ( 0.116 0.653 -0.586) 0.885 3.652 ( -0.095 -0.800 0.606) 1.008 3.663 ( -0.078 -0.681 0.031) 0.686 3.670 ( 0.010 -0.311 0.871) 0.925 3.681 ( 0.141 1.051 -1.503) 1.839 3.694 ( -0.069 0.089 -0.185) 0.217 3.736 ( 0.072 -2.409 3.654) 4.377 3.876 ( -0.012 1.425 -1.963) 2.426 4.203 ( 0.003 -0.667 1.037) 1.233 4.248 ( 0.221 -0.321 0.476) 0.616 4.257 ( 0.469 0.673 -0.939) 1.247 4.292 ( 0.189 0.427 -1.308) 1.389 4.295 ( 0.101 0.722 -0.011) 0.730 4.322 ( 0.011 1.237 -1.266) 1.771 4.347 ( 0.324 -0.857 0.889) 1.277 4.369 ( -0.049 -0.491 0.199) 0.532 4.585 ( -0.003 -4.122 5.675) 7.013 4.784 ( -0.541 -0.439 0.323) 0.768 4.787 ( -0.018 -0.931 1.256) 1.563 4.806 ( -1.410 0.205 -0.457) 1.496 4.860 ( -0.043 1.113 -1.374) 1.768 4.881 ( 0.044 0.064 0.370) 0.378 4.909 ( -0.019 -1.199 1.300) 1.769 4.928 ( 0.082 1.256 -1.328) 1.830 4.953 ( -0.042 1.310 -2.321) 2.665 4.957 ( -0.376 3.595 -6.241) 7.212 5.130 ( 0.154 1.080 0.260) 1.122 5.174 ( 0.087 1.241 -1.194) 1.724 5.283 ( -0.122 0.041 0.090) 0.157 5.286 ( 0.170 0.033 0.010) 0.173 5.293 ( -0.157 0.003 -0.034) 0.161 5.294 ( -0.087 0.077 -0.079) 0.140 5.528 ( 0.016 -0.314 0.455) 0.553 5.554 ( -0.016 0.389 -0.498) 0.632 5.660 ( 0.097 -0.822 1.064) 1.348 5.717 ( -0.002 0.746 -1.045) 1.284 5.824 ( -0.021 -4.914 6.290) 7.982 6.004 ( -0.137 -0.622 -0.528) 0.827 6.026 ( -0.229 -0.384 1.622) 1.683 6.067 ( 0.040 -0.922 1.054) 1.401 6.095 ( 0.140 0.538 -0.641) 0.849 6.140 ( -0.114 0.265 -0.784) 0.836 6.155 ( -0.295 0.272 -0.028) 0.403 6.198 ( 0.159 1.950 -1.961) 2.770 6.277 ( 0.010 -0.443 0.490) 0.661 6.279 ( 0.008 -0.218 0.663) 0.698 6.302 ( -0.018 -0.787 0.794) 1.118 6.308 ( 0.013 0.403 -0.561) 0.691 6.326 ( -0.288 0.305 -0.810) 0.912 6.331 ( 0.014 0.015 -0.168) 0.170 6.426 ( 2.719 0.364 0.554) 2.799 6.476 ( 0.762 1.129 -0.786) 1.572 6.625 ( -0.412 -0.456 0.893) 1.084 6.698 ( -0.861 1.594 -2.182) 2.836 7.567 ( -0.067 -0.453 0.869) 0.982 7.582 ( -0.085 -1.173 1.354) 1.793 7.618 ( -0.373 -0.389 0.612) 0.815 7.625 ( -0.108 0.802 -0.956) 1.252 7.638 ( 0.005 0.372 -0.738) 0.827 7.675 ( 0.088 0.445 -1.185) 1.269 7.740 ( 0.206 0.129 0.840) 0.874 7.780 ( 0.283 -1.328 1.377) 1.934 7.809 ( 0.187 1.295 -1.464) 1.964 7.828 ( 0.246 0.252 -0.562) 0.663 7.930 ( -0.811 -0.429 0.519) 1.054 7.945 ( -0.189 -0.260 -0.070) 0.329 8.006 ( 0.285 0.048 -0.029) 0.291 8.018 ( 0.229 0.603 -0.437) 0.779 ======================= Grid point 33 (15/27) ======================= q-point: (-0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 2.074 -0.548 2.299) 3.145 0.457 ( -0.328 5.991 4.065) 7.247 0.558 ( 1.415 -7.901 -3.643) 8.815 0.643 ( 0.448 -4.680 -4.773) 6.700 0.705 ( -0.736 12.889 -6.683) 14.537 0.740 ( -0.874 6.267 -6.158) 8.829 0.903 ( -0.291 -5.035 3.784) 6.305 0.958 ( 0.839 -6.201 6.101) 8.739 0.975 ( -0.489 -2.396 3.161) 3.996 1.050 ( -0.835 6.530 5.572) 8.625 1.302 ( -0.424 -1.186 -0.736) 1.459 1.359 ( 0.458 2.318 -4.721) 5.280 1.583 ( -0.567 -3.675 1.303) 3.940 1.681 ( 1.145 -0.071 -2.482) 2.735 1.730 ( -0.553 -0.750 -0.038) 0.933 1.756 ( -0.127 -0.798 -0.175) 0.827 1.769 ( -0.289 1.807 0.125) 1.835 1.796 ( -0.217 0.621 -0.438) 0.790 1.893 ( 0.422 -0.275 0.037) 0.505 1.907 ( 0.615 0.290 -0.221) 0.715 2.241 ( -0.646 -0.525 -0.047) 0.834 2.278 ( 0.327 0.577 -1.476) 1.618 2.377 ( -0.378 -0.489 1.254) 1.398 2.399 ( -0.097 1.055 0.777) 1.314 2.956 ( -0.128 -2.399 4.357) 4.976 2.985 ( 0.137 -0.622 3.472) 3.530 3.031 ( -0.068 -0.587 2.189) 2.267 3.088 ( 0.522 3.249 0.706) 3.365 3.227 ( 0.092 -2.327 0.501) 2.382 3.253 ( 0.313 -1.795 -2.850) 3.383 3.266 ( -0.247 1.500 -1.136) 1.898 3.290 ( 0.377 0.276 -2.397) 2.443 3.355 ( 0.263 0.554 -0.744) 0.964 3.358 ( 0.114 1.999 -3.247) 3.815 3.550 ( 0.165 -0.663 0.240) 0.724 3.558 ( -0.072 1.042 0.059) 1.046 3.582 ( -0.255 -0.954 1.322) 1.650 3.598 ( 0.033 -1.996 0.651) 2.100 3.602 ( -0.138 0.046 -0.817) 0.830 3.613 ( 0.082 0.373 -0.974) 1.046 3.620 ( 0.198 -0.481 0.162) 0.545 3.653 ( 0.077 2.065 -0.674) 2.173 3.659 ( -0.223 -0.023 0.615) 0.654 3.668 ( 0.084 -0.189 0.421) 0.469 3.681 ( -0.030 -0.633 0.367) 0.733 3.691 ( 0.038 0.212 -0.012) 0.216 3.787 ( -0.008 -3.278 1.140) 3.471 3.840 ( 0.015 2.684 -0.796) 2.800 4.217 ( -0.094 -0.924 0.596) 1.104 4.245 ( 0.203 1.234 -0.444) 1.327 4.262 ( 0.454 -0.880 0.033) 0.991 4.278 ( 0.323 1.079 -0.362) 1.183 4.297 ( 0.154 -0.269 -1.173) 1.213 4.304 ( 0.033 0.842 -1.258) 1.514 4.364 ( 0.188 -0.648 1.066) 1.262 4.370 ( 0.009 0.257 0.919) 0.954 4.685 ( 0.043 -7.374 2.887) 7.919 4.781 ( -1.061 -0.360 0.033) 1.121 4.782 ( -1.328 0.251 -0.068) 1.353 4.809 ( -0.024 -1.168 0.502) 1.271 4.817 ( -0.289 5.691 -0.725) 5.745 4.847 ( -0.059 3.708 -1.351) 3.947 4.887 ( 0.003 -0.725 -0.499) 0.881 4.906 ( 0.018 1.315 -1.145) 1.743 4.929 ( -0.013 -1.143 1.047) 1.550 4.948 ( 0.036 0.759 0.396) 0.857 5.134 ( 0.109 -0.862 -2.044) 2.221 5.150 ( -0.010 1.482 -1.898) 2.408 5.282 ( -0.068 0.004 0.106) 0.126 5.286 ( 0.062 0.098 -0.058) 0.130 5.292 ( -0.037 -0.081 0.027) 0.093 5.293 ( 0.008 -0.064 -0.020) 0.067 5.536 ( 0.012 -0.550 0.151) 0.570 5.545 ( -0.010 0.572 -0.198) 0.605 5.679 ( 0.051 -1.258 0.295) 1.293 5.699 ( -0.034 1.275 -0.420) 1.343 5.916 ( -0.014 -5.303 3.830) 6.542 5.986 ( 0.004 2.604 2.410) 3.548 6.047 ( -0.139 -1.832 -0.180) 1.846 6.081 ( 0.079 1.076 -0.219) 1.101 6.092 ( -0.092 -1.888 0.172) 1.898 6.133 ( 0.104 1.179 -0.131) 1.190 6.145 ( -0.111 -0.059 -1.153) 1.160 6.164 ( 0.068 1.676 -1.225) 2.077 6.285 ( -0.104 -0.572 0.159) 0.602 6.287 ( -0.022 -0.652 0.190) 0.679 6.299 ( 0.009 0.662 -0.235) 0.703 6.309 ( 0.024 0.795 -0.612) 1.004 6.319 ( -0.036 -0.487 0.540) 0.728 6.331 ( 0.079 0.252 0.261) 0.371 6.453 ( 1.832 0.080 -0.158) 1.840 6.470 ( 1.667 1.232 -0.554) 2.146 6.620 ( -1.516 -0.391 0.561) 1.663 6.658 ( -0.993 1.459 -0.847) 1.957 7.581 ( -0.028 -1.131 0.081) 1.134 7.602 ( 0.034 0.630 -0.200) 0.662 7.605 ( -0.074 -0.740 0.335) 0.816 7.625 ( -0.003 1.034 -0.009) 1.034 7.630 ( -0.279 -1.172 0.884) 1.495 7.663 ( 0.168 1.045 -0.062) 1.061 7.750 ( -0.056 -1.090 -0.433) 1.174 7.784 ( 0.162 1.733 -1.372) 2.216 7.803 ( 0.076 -0.958 0.818) 1.262 7.820 ( 0.114 0.895 0.145) 0.913 7.929 ( -0.473 -0.553 0.390) 0.826 7.952 ( 0.094 -0.691 -0.426) 0.817 8.003 ( -0.117 1.115 0.020) 1.121 8.011 ( 0.226 -0.156 -0.231) 0.359 ======================= Grid point 34 (16/27) ======================= q-point: (-0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( -0.000 7.847 4.637) 9.115 0.434 ( -0.000 15.020 -2.419) 15.213 0.466 ( -0.000 0.024 3.801) 3.801 0.623 ( -0.000 6.429 -6.755) 9.325 0.731 ( 0.000 -10.100 -7.197) 12.402 0.750 ( 0.000 -5.822 -6.757) 8.919 0.881 ( -0.000 11.093 8.123) 13.749 0.936 ( -0.000 2.631 4.260) 5.007 0.986 ( 0.000 -4.561 2.559) 5.230 1.093 ( 0.000 -3.584 3.880) 5.282 1.328 ( -0.000 1.084 -2.249) 2.497 1.334 ( 0.000 -2.723 -2.430) 3.650 1.635 ( -0.000 0.087 0.437) 0.446 1.660 ( -0.000 0.420 0.674) 0.794 1.745 ( 0.000 -1.256 -0.336) 1.300 1.756 ( -0.000 0.631 -1.063) 1.236 1.776 ( 0.000 -2.147 -1.050) 2.390 1.790 ( 0.000 -0.139 -0.890) 0.901 1.908 ( 0.000 -0.526 0.144) 0.546 1.926 ( 0.000 -2.067 -0.046) 2.067 2.244 ( 0.000 -0.256 -0.148) 0.296 2.277 ( 0.000 -0.166 -1.169) 1.181 2.366 ( -0.000 1.338 1.207) 1.802 2.390 ( 0.000 -0.193 0.850) 0.872 2.961 ( -0.000 2.051 3.796) 4.315 2.981 ( -0.000 0.859 3.637) 3.737 3.042 ( -0.000 1.081 1.199) 1.614 3.071 ( 0.000 -2.753 1.413) 3.094 3.224 ( -0.000 2.245 0.659) 2.340 3.250 ( -0.000 2.578 -2.812) 3.815 3.268 ( 0.000 -2.267 -0.942) 2.455 3.285 ( -0.000 0.233 -2.262) 2.274 3.365 ( 0.000 -1.066 -0.909) 1.401 3.367 ( 0.000 -2.096 -2.498) 3.261 3.540 ( -0.000 0.908 0.502) 1.037 3.564 ( 0.000 -0.771 -0.249) 0.810 3.596 ( 0.000 -0.064 1.243) 1.245 3.603 ( -0.000 1.090 0.440) 1.175 3.605 ( 0.000 -0.505 -0.779) 0.929 3.610 ( 0.000 -0.019 -1.044) 1.044 3.618 ( -0.000 0.703 0.265) 0.751 3.651 ( 0.000 -2.044 -0.617) 2.136 3.656 ( -0.000 0.238 0.664) 0.706 3.670 ( -0.000 0.123 0.352) 0.373 3.683 ( -0.000 0.472 0.328) 0.575 3.691 ( 0.000 -0.266 0.165) 0.313 3.788 ( -0.000 3.383 1.044) 3.540 3.839 ( 0.000 -2.784 -0.765) 2.887 4.223 ( -0.000 1.342 0.223) 1.360 4.231 ( 0.000 -0.872 -0.074) 0.875 4.264 ( -0.000 0.866 0.090) 0.871 4.283 ( 0.000 -0.950 -0.164) 0.964 4.294 ( -0.000 0.239 -1.199) 1.223 4.307 ( 0.000 -0.700 -1.324) 1.498 4.362 ( -0.000 0.678 1.089) 1.282 4.372 ( 0.000 -0.165 0.860) 0.876 4.684 ( -0.000 7.232 2.928) 7.802 4.771 ( -0.000 0.003 0.090) 0.090 4.778 ( 0.000 -0.383 -0.110) 0.398 4.808 ( -0.000 0.454 0.418) 0.617 4.821 ( 0.000 -4.680 -0.438) 4.700 4.850 ( 0.000 -4.984 -1.467) 5.196 4.887 ( -0.000 0.815 -0.528) 0.971 4.904 ( 0.000 -1.195 -1.109) 1.630 4.931 ( -0.000 1.196 1.035) 1.582 4.945 ( 0.000 -0.694 0.451) 0.827 5.128 ( -0.000 1.018 -2.330) 2.543 5.154 ( 0.000 -1.306 -2.181) 2.542 5.281 ( -0.000 0.008 0.151) 0.152 5.286 ( 0.000 -0.020 -0.012) 0.024 5.294 ( 0.000 -0.148 -0.010) 0.149 5.296 ( 0.000 -0.147 -0.071) 0.164 5.536 ( -0.000 0.539 0.177) 0.568 5.546 ( 0.000 -0.580 -0.219) 0.620 5.676 ( -0.000 1.311 0.409) 1.374 5.700 ( 0.000 -1.160 -0.518) 1.271 5.916 ( -0.000 5.248 4.125) 6.675 5.989 ( 0.000 -2.730 2.044) 3.410 6.056 ( -0.000 1.600 0.097) 1.603 6.073 ( 0.000 -1.344 -0.263) 1.369 6.100 ( -0.000 2.372 0.155) 2.377 6.128 ( 0.000 -1.437 -0.488) 1.518 6.155 ( 0.000 -0.984 -1.066) 1.451 6.161 ( 0.000 -1.500 -1.518) 2.134 6.287 ( -0.000 0.652 0.188) 0.678 6.289 ( -0.000 0.819 -0.248) 0.856 6.297 ( 0.000 -0.477 -0.376) 0.607 6.298 ( 0.000 -0.660 -0.213) 0.693 6.320 ( -0.000 0.583 0.361) 0.686 6.329 ( 0.000 -0.203 0.359) 0.412 6.472 ( 0.000 -0.880 -0.069) 0.883 6.479 ( 0.000 -0.244 -0.294) 0.382 6.605 ( -0.000 0.068 0.467) 0.472 6.628 ( -0.000 1.183 -0.404) 1.250 7.582 ( -0.000 1.058 0.082) 1.062 7.599 ( 0.000 -0.128 -0.042) 0.135 7.607 ( -0.000 0.127 0.125) 0.178 7.627 ( 0.000 -1.085 -0.011) 1.085 7.644 ( -0.000 0.625 0.510) 0.806 7.653 ( 0.000 -0.953 0.566) 1.108 7.753 ( -0.000 1.500 -0.712) 1.661 7.775 ( 0.000 -1.411 -1.121) 1.802 7.799 ( -0.000 1.428 0.781) 1.628 7.818 ( 0.000 -0.655 -0.053) 0.657 7.936 ( 0.000 -0.582 0.522) 0.782 7.968 ( 0.000 -0.901 -0.654) 1.114 7.981 ( -0.000 1.206 0.583) 1.340 8.015 ( 0.000 -0.027 -0.633) 0.634 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 3.823 0.000 -0.063) 3.824 0.513 ( 1.404 0.000 -1.504) 2.058 0.567 ( 1.841 0.000 11.184) 11.335 0.567 ( 2.779 0.000 10.871) 11.221 0.603 ( 1.194 0.000 4.518) 4.673 0.774 ( -1.343 -0.000 4.653) 4.843 0.887 ( -1.126 -0.000 -5.239) 5.359 0.966 ( -2.125 -0.000 -2.828) 3.538 1.032 ( -1.168 -0.000 -7.175) 7.269 1.082 ( 1.013 0.000 -6.294) 6.375 1.282 ( 0.970 0.000 4.103) 4.216 1.434 ( -0.212 -0.000 -0.923) 0.947 1.503 ( -0.513 -0.000 4.223) 4.254 1.647 ( -0.509 -0.000 -1.304) 1.400 1.708 ( -1.808 -0.000 -0.071) 1.810 1.751 ( 1.154 0.000 -0.656) 1.327 1.816 ( -0.519 -0.000 0.218) 0.563 1.819 ( 0.128 0.000 0.156) 0.201 1.908 ( 0.476 0.000 -1.335) 1.417 1.918 ( -0.156 -0.000 -1.371) 1.380 2.231 ( -0.848 -0.000 1.284) 1.539 2.288 ( 0.187 0.000 -0.144) 0.236 2.381 ( -0.080 -0.000 -0.769) 0.773 2.408 ( 0.123 0.000 -1.069) 1.076 2.899 ( 0.011 0.000 1.375) 1.375 2.976 ( 0.123 0.000 -2.164) 2.167 2.997 ( 0.054 0.000 0.066) 0.085 3.111 ( 0.302 0.000 -5.055) 5.064 3.180 ( 0.005 0.000 2.550) 2.550 3.267 ( 0.056 0.000 2.082) 2.082 3.300 ( 0.366 0.000 2.491) 2.518 3.307 ( 0.258 0.000 2.451) 2.465 3.310 ( -0.037 -0.000 -2.274) 2.274 3.468 ( -0.048 -0.000 -4.557) 4.558 3.525 ( -0.027 -0.000 3.973) 3.973 3.539 ( 0.057 0.000 0.652) 0.654 3.578 ( -0.411 -0.000 -0.126) 0.430 3.579 ( -0.033 -0.000 -1.220) 1.220 3.604 ( 0.016 0.000 -0.955) 0.955 3.626 ( 0.032 0.000 -0.129) 0.133 3.627 ( -0.005 -0.000 -0.092) 0.092 3.638 ( -0.148 -0.000 0.538) 0.558 3.651 ( -0.083 -0.000 -0.111) 0.139 3.669 ( 0.051 0.000 0.853) 0.855 3.692 ( 0.124 0.000 -1.852) 1.856 3.693 ( -0.071 -0.000 -0.211) 0.223 3.716 ( 0.077 0.000 5.050) 5.051 3.888 ( -0.007 -0.000 -2.350) 2.350 4.198 ( 0.057 0.000 1.320) 1.322 4.248 ( 0.246 0.000 0.703) 0.745 4.268 ( 0.313 0.000 -1.280) 1.318 4.296 ( 0.084 0.000 -1.037) 1.041 4.306 ( 0.084 0.000 0.385) 0.394 4.339 ( 0.067 0.000 -1.128) 1.130 4.344 ( 0.418 0.000 0.056) 0.422 4.358 ( -0.066 -0.000 -0.193) 0.204 4.549 ( -0.011 -0.000 6.777) 6.777 4.772 ( -0.652 -0.000 0.097) 0.659 4.779 ( -0.025 -0.000 1.452) 1.452 4.786 ( -1.398 -0.000 -0.325) 1.435 4.869 ( -0.051 -0.000 -1.739) 1.740 4.888 ( 0.087 0.000 0.994) 0.998 4.892 ( -0.060 -0.000 1.189) 1.191 4.945 ( 0.080 0.000 -1.102) 1.105 4.950 ( 0.036 0.000 -1.002) 1.002 4.988 ( -0.135 -0.000 -11.025) 11.025 5.149 ( -0.091 -0.000 0.953) 0.957 5.188 ( 0.151 0.000 -0.909) 0.922 5.282 ( -0.086 -0.000 0.158) 0.180 5.288 ( 0.113 0.000 -0.038) 0.119 5.291 ( -0.115 -0.000 0.000) 0.115 5.294 ( -0.062 -0.000 -0.133) 0.147 5.526 ( 0.013 0.000 0.564) 0.564 5.557 ( -0.007 -0.000 -0.599) 0.599 5.653 ( 0.060 0.000 1.349) 1.350 5.723 ( 0.012 0.000 -1.246) 1.246 5.776 ( -0.047 -0.000 7.871) 7.872 5.992 ( -0.072 -0.000 -1.521) 1.522 6.023 ( -0.100 -0.000 2.394) 2.396 6.061 ( 0.093 0.000 1.206) 1.210 6.101 ( 0.057 0.000 -0.747) 0.749 6.139 ( -0.186 -0.000 -1.083) 1.099 6.155 ( -0.016 -0.000 0.331) 0.331 6.219 ( 0.134 0.000 -2.551) 2.554 6.274 ( 0.035 0.000 0.701) 0.702 6.277 ( -0.036 -0.000 1.008) 1.008 6.293 ( -0.026 -0.000 0.956) 0.957 6.312 ( 0.011 0.000 -0.710) 0.710 6.321 ( -0.167 -0.000 -0.350) 0.388 6.332 ( -0.078 -0.000 -0.312) 0.322 6.475 ( 3.004 0.000 -0.596) 3.063 6.499 ( 0.956 0.000 -0.747) 1.213 6.616 ( -0.472 -0.000 1.095) 1.192 6.691 ( -1.856 -0.000 -1.885) 2.646 7.566 ( -0.100 -0.000 1.542) 1.545 7.567 ( -0.033 -0.000 1.256) 1.257 7.608 ( -0.294 -0.000 0.958) 1.002 7.634 ( -0.135 -0.000 -1.196) 1.203 7.641 ( 0.138 0.000 -1.281) 1.288 7.677 ( -0.022 -0.000 -2.044) 2.044 7.752 ( 0.196 0.000 1.185) 1.202 7.767 ( 0.245 0.000 1.952) 1.968 7.820 ( -0.107 -0.000 -1.226) 1.230 7.835 ( 0.403 0.000 -0.968) 1.049 7.918 ( -0.402 -0.000 0.480) 0.626 7.938 ( -0.291 -0.000 -0.274) 0.400 8.008 ( -0.010 -0.000 0.339) 0.339 8.028 ( 0.271 0.000 -0.436) 0.514 ======================= Grid point 38 (18/27) ======================= q-point: (-0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -0.000 0.493 0.231) 0.544 0.499 ( -0.000 0.489 5.571) 5.593 0.541 ( -0.000 0.751 -0.313) 0.814 0.577 ( -0.000 0.383 1.393) 1.445 0.763 ( 0.000 -11.141 12.078) 16.432 0.796 ( 0.000 -1.393 1.310) 1.913 0.848 ( -0.000 1.455 -3.021) 3.353 0.931 ( -0.000 9.471 -8.963) 13.040 0.963 ( 0.000 -0.925 -1.032) 1.386 1.098 ( -0.000 0.116 -1.524) 1.529 1.291 ( 0.000 -0.043 3.420) 3.420 1.406 ( -0.000 2.621 -3.321) 4.230 1.524 ( 0.000 -2.668 3.157) 4.133 1.661 ( 0.000 -1.775 -2.176) 2.808 1.703 ( 0.000 -0.884 0.622) 1.081 1.763 ( 0.000 -0.229 -0.687) 0.724 1.799 ( -0.000 1.864 0.210) 1.876 1.807 ( -0.000 0.974 -0.064) 0.976 1.902 ( -0.000 0.728 -1.056) 1.282 1.917 ( -0.000 0.247 -0.996) 1.026 2.228 ( 0.000 -0.374 0.928) 1.001 2.288 ( -0.000 0.234 -0.788) 0.822 2.373 ( -0.000 0.393 0.016) 0.394 2.410 ( -0.000 0.149 -0.312) 0.346 2.916 ( 0.000 -1.908 2.503) 3.147 2.969 ( 0.000 -0.331 0.471) 0.576 3.024 ( 0.000 -1.294 0.751) 1.496 3.121 ( 0.000 -0.173 -3.544) 3.548 3.193 ( 0.000 -1.498 1.942) 2.453 3.241 ( -0.000 1.269 0.576) 1.393 3.285 ( -0.000 0.110 0.841) 0.848 3.297 ( -0.000 1.470 -1.897) 2.400 3.348 ( 0.000 -1.816 1.428) 2.310 3.423 ( -0.000 4.327 -4.237) 6.056 3.542 ( 0.000 -0.359 0.424) 0.555 3.549 ( 0.000 -2.497 3.231) 4.084 3.573 ( -0.000 0.658 -0.733) 0.985 3.575 ( 0.000 -0.117 0.140) 0.183 3.609 ( -0.000 0.859 -0.291) 0.907 3.616 ( 0.000 -0.691 -0.747) 1.017 3.622 ( -0.000 0.653 -0.609) 0.892 3.649 ( 0.000 -0.841 0.631) 1.052 3.661 ( 0.000 -0.763 -0.012) 0.763 3.672 ( 0.000 -0.276 0.809) 0.854 3.683 ( -0.000 1.147 -1.616) 1.982 3.693 ( -0.000 0.008 -0.169) 0.170 3.737 ( 0.000 -2.319 3.696) 4.363 3.875 ( -0.000 1.413 -1.941) 2.401 4.204 ( 0.000 -0.545 1.160) 1.281 4.254 ( 0.000 -0.450 0.497) 0.671 4.264 ( -0.000 0.754 -1.081) 1.317 4.296 ( 0.000 -0.024 -1.050) 1.050 4.297 ( -0.000 0.916 -0.060) 0.918 4.322 ( -0.000 1.268 -1.193) 1.741 4.354 ( 0.000 -0.694 0.608) 0.922 4.368 ( 0.000 -0.526 0.225) 0.572 4.585 ( 0.000 -4.163 5.663) 7.029 4.768 ( 0.000 -0.140 -0.015) 0.140 4.775 ( -0.000 0.121 -0.281) 0.306 4.787 ( 0.000 -0.914 1.340) 1.622 4.859 ( -0.000 1.149 -1.338) 1.764 4.882 ( -0.000 0.087 0.384) 0.394 4.909 ( 0.000 -1.204 1.313) 1.781 4.929 ( -0.000 1.296 -1.334) 1.860 4.948 ( -0.000 4.980 -8.152) 9.552 4.955 ( -0.000 0.028 -0.398) 0.399 5.132 ( -0.000 0.849 0.215) 0.876 5.176 ( -0.000 1.396 -1.188) 1.833 5.282 ( -0.000 0.022 0.158) 0.160 5.288 ( -0.000 0.075 -0.085) 0.113 5.290 ( 0.000 -0.064 0.030) 0.071 5.293 ( -0.000 0.032 -0.075) 0.082 5.529 ( 0.000 -0.311 0.446) 0.544 5.554 ( -0.000 0.394 -0.489) 0.628 5.661 ( 0.000 -0.819 1.029) 1.316 5.716 ( -0.000 0.786 -1.020) 1.287 5.823 ( 0.000 -4.941 6.245) 7.963 6.002 ( 0.000 -0.693 -0.702) 0.987 6.023 ( 0.000 -0.307 1.838) 1.864 6.067 ( 0.000 -0.740 0.926) 1.185 6.097 ( -0.000 0.514 -0.607) 0.795 6.138 ( -0.000 0.010 -1.112) 1.112 6.153 ( -0.000 0.392 0.168) 0.427 6.200 ( -0.000 2.018 -1.848) 2.737 6.277 ( 0.000 -0.394 0.561) 0.685 6.279 ( 0.000 -0.197 0.630) 0.660 6.302 ( 0.000 -0.850 0.808) 1.173 6.308 ( -0.000 0.416 -0.581) 0.715 6.322 ( -0.000 0.126 -0.565) 0.579 6.330 ( 0.000 -0.045 -0.086) 0.097 6.485 ( -0.000 1.281 -0.758) 1.489 6.499 ( -0.000 0.813 -0.717) 1.084 6.610 ( -0.000 0.167 0.991) 1.005 6.668 ( -0.000 0.842 -1.197) 1.463 7.566 ( 0.000 -0.487 0.924) 1.044 7.581 ( 0.000 -1.211 1.351) 1.814 7.612 ( 0.000 -0.679 0.979) 1.192 7.623 ( -0.000 1.004 -1.148) 1.526 7.639 ( -0.000 0.464 -0.836) 0.956 7.676 ( -0.000 0.265 -1.544) 1.566 7.743 ( -0.000 0.360 0.964) 1.029 7.784 ( 0.000 -1.167 1.318) 1.760 7.811 ( -0.000 1.000 -1.292) 1.633 7.833 ( -0.000 0.525 -0.520) 0.739 7.918 ( 0.000 -0.344 0.392) 0.521 7.941 ( 0.000 -0.535 -0.431) 0.687 8.009 ( 0.000 -0.180 0.243) 0.302 8.022 ( -0.000 0.899 -0.249) 0.933 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 0.000 0.000 -8.178) 8.178 0.283 ( 0.000 0.000 8.178) 8.178 0.669 ( 0.000 0.000 -9.617) 9.617 0.669 ( 0.000 0.000 9.617) 9.617 0.713 ( 0.000 0.000 -6.178) 6.178 0.713 ( 0.000 0.000 6.178) 6.178 0.841 ( 0.000 0.000 -7.844) 7.844 0.841 ( 0.000 0.000 7.844) 7.844 0.995 ( 0.000 0.000 -5.307) 5.307 0.995 ( 0.000 0.000 5.307) 5.307 1.383 ( 0.000 0.000 -5.803) 5.803 1.383 ( 0.000 0.000 5.803) 5.803 1.676 ( 0.000 0.000 -5.772) 5.772 1.676 ( 0.000 0.000 5.772) 5.772 1.751 ( 0.000 0.000 -0.428) 0.428 1.751 ( 0.000 0.000 0.428) 0.428 1.783 ( 0.000 0.000 -2.149) 2.149 1.783 ( 0.000 0.000 2.149) 2.149 1.949 ( 0.000 0.000 -1.845) 1.845 1.949 ( 0.000 0.000 1.845) 1.845 2.276 ( 0.000 0.000 -0.768) 0.768 2.276 ( 0.000 0.000 0.768) 0.768 2.354 ( 0.000 0.000 -1.268) 1.268 2.354 ( 0.000 0.000 1.268) 1.268 2.918 ( 0.000 0.000 -1.811) 1.811 2.918 ( 0.000 0.000 1.811) 1.811 3.024 ( 0.000 0.000 -2.642) 2.642 3.024 ( 0.000 0.000 2.642) 2.642 3.246 ( 0.000 0.000 -3.414) 3.414 3.246 ( 0.000 0.000 3.414) 3.414 3.325 ( 0.000 0.000 -0.599) 0.599 3.325 ( 0.000 0.000 0.599) 0.599 3.369 ( 0.000 0.000 -4.747) 4.747 3.369 ( 0.000 0.000 4.747) 4.747 3.547 ( 0.000 0.000 -1.402) 1.402 3.547 ( 0.000 0.000 1.402) 1.402 3.604 ( 0.000 0.000 -0.168) 0.168 3.604 ( 0.000 0.000 0.168) 0.168 3.621 ( 0.000 0.000 -0.205) 0.205 3.621 ( 0.000 0.000 0.205) 0.205 3.630 ( 0.000 0.000 -3.549) 3.549 3.630 ( 0.000 0.000 3.549) 3.549 3.652 ( 0.000 0.000 -0.348) 0.348 3.652 ( 0.000 0.000 0.348) 0.348 3.688 ( 0.000 0.000 -0.596) 0.596 3.688 ( 0.000 0.000 0.596) 0.596 3.814 ( 0.000 0.000 -4.420) 4.420 3.814 ( 0.000 0.000 4.420) 4.420 4.223 ( 0.000 0.000 -1.367) 1.367 4.223 ( 0.000 0.000 1.367) 1.367 4.273 ( 0.000 0.000 -1.308) 1.308 4.273 ( 0.000 0.000 1.308) 1.308 4.313 ( 0.000 0.000 -0.796) 0.796 4.313 ( 0.000 0.000 0.796) 0.796 4.354 ( 0.000 0.000 -0.514) 0.514 4.354 ( 0.000 0.000 0.514) 0.514 4.744 ( 0.000 0.000 -10.695) 10.695 4.744 ( 0.000 0.000 10.695) 10.695 4.777 ( 0.000 0.000 -0.333) 0.333 4.777 ( 0.000 0.000 0.333) 0.333 4.826 ( 0.000 0.000 -2.773) 2.773 4.826 ( 0.000 0.000 2.773) 2.773 4.910 ( 0.000 0.000 -1.479) 1.479 4.910 ( 0.000 0.000 1.479) 1.479 4.925 ( 0.000 0.000 -1.323) 1.323 4.925 ( 0.000 0.000 1.323) 1.323 5.168 ( 0.000 0.000 -0.406) 0.406 5.168 ( 0.000 0.000 0.406) 0.406 5.286 ( 0.000 0.000 -0.222) 0.222 5.286 ( 0.000 0.000 0.222) 0.222 5.296 ( 0.000 0.000 -0.014) 0.014 5.296 ( 0.000 0.000 0.014) 0.014 5.541 ( 0.000 0.000 -0.860) 0.860 5.541 ( 0.000 0.000 0.860) 0.860 5.687 ( 0.000 0.000 -1.901) 1.901 5.687 ( 0.000 0.000 1.901) 1.901 5.929 ( 0.000 0.000 -5.775) 5.775 5.929 ( 0.000 0.000 5.775) 5.775 6.066 ( 0.000 0.000 -1.696) 1.696 6.066 ( 0.000 0.000 1.696) 1.696 6.118 ( 0.000 0.000 -3.297) 3.297 6.118 ( 0.000 0.000 3.297) 3.297 6.169 ( 0.000 0.000 -1.119) 1.119 6.169 ( 0.000 0.000 1.119) 1.119 6.285 ( 0.000 0.000 -0.960) 0.960 6.285 ( 0.000 0.000 0.960) 0.960 6.293 ( 0.000 0.000 -0.960) 0.960 6.293 ( 0.000 0.000 0.960) 0.960 6.319 ( 0.000 0.000 -0.838) 0.838 6.319 ( 0.000 0.000 0.838) 0.838 6.500 ( 0.000 0.000 -0.023) 0.023 6.500 ( 0.000 0.000 0.023) 0.023 6.605 ( 0.000 0.000 -0.024) 0.024 6.605 ( 0.000 0.000 0.024) 0.024 7.598 ( 0.000 0.000 -0.726) 0.726 7.598 ( 0.000 0.000 0.726) 0.726 7.609 ( 0.000 0.000 -1.001) 1.001 7.609 ( 0.000 0.000 1.001) 1.001 7.649 ( 0.000 0.000 -1.249) 1.249 7.649 ( 0.000 0.000 1.249) 1.249 7.782 ( 0.000 0.000 -1.079) 1.079 7.782 ( 0.000 0.000 1.079) 1.079 7.785 ( 0.000 0.000 -1.957) 1.957 7.785 ( 0.000 0.000 1.957) 1.957 7.968 ( 0.000 0.000 -1.005) 1.005 7.968 ( 0.000 0.000 1.005) 1.005 7.987 ( 0.000 0.000 -1.467) 1.467 7.987 ( 0.000 0.000 1.467) 1.467 ======================= Grid point 52 (20/27) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 2.689 -5.069 -6.748) 8.858 0.355 ( 2.689 -5.069 6.748) 8.858 0.611 ( 0.606 6.728 -14.254) 15.773 0.611 ( 0.606 6.728 14.254) 15.773 0.662 ( 1.571 3.121 -8.083) 8.806 0.662 ( 1.571 3.121 8.083) 8.806 0.946 ( 0.029 -7.338 -10.204) 12.569 0.946 ( 0.029 -7.338 10.204) 12.569 0.999 ( -0.263 -1.277 -4.467) 4.653 0.999 ( -0.263 -1.277 4.467) 4.653 1.357 ( -0.201 2.830 -3.623) 4.601 1.357 ( -0.201 2.830 3.623) 4.601 1.660 ( -1.375 0.778 -3.766) 4.084 1.660 ( -1.375 0.778 3.766) 4.084 1.738 ( -0.933 -0.421 -0.795) 1.296 1.738 ( -0.933 -0.421 0.795) 1.296 1.791 ( 1.387 1.025 -1.156) 2.076 1.791 ( 1.387 1.025 1.156) 2.076 1.928 ( -1.324 0.948 -1.263) 2.061 1.928 ( -1.324 0.948 1.263) 2.061 2.266 ( 0.060 0.982 -1.027) 1.422 2.266 ( 0.060 0.982 1.027) 1.422 2.374 ( 0.656 -1.362 -1.341) 2.021 2.374 ( 0.656 -1.362 1.341) 2.021 2.960 ( 0.210 -4.250 -1.629) 4.557 2.960 ( 0.210 -4.250 1.629) 4.557 3.035 ( -0.137 -1.373 -2.591) 2.936 3.035 ( -0.137 -1.373 2.591) 2.936 3.245 ( -0.050 0.122 -2.754) 2.757 3.245 ( -0.050 0.122 2.754) 2.757 3.288 ( -0.198 3.081 -1.906) 3.629 3.288 ( -0.198 3.081 1.906) 3.629 3.365 ( -0.445 1.135 -0.947) 1.543 3.365 ( -0.445 1.135 0.947) 1.543 3.550 ( 0.104 -0.183 -1.200) 1.219 3.550 ( 0.104 -0.183 1.200) 1.219 3.600 ( -0.363 -0.288 -0.196) 0.503 3.600 ( -0.363 -0.288 0.196) 0.503 3.610 ( 0.020 0.954 -0.147) 0.965 3.610 ( 0.020 0.954 0.147) 0.965 3.634 ( -0.068 -0.157 -2.415) 2.421 3.634 ( -0.068 -0.157 2.415) 2.421 3.660 ( 0.071 -0.676 -0.314) 0.749 3.660 ( 0.071 -0.676 0.314) 0.749 3.689 ( -0.077 -0.112 -0.518) 0.535 3.689 ( -0.077 -0.112 0.518) 0.535 3.815 ( 0.028 -0.070 -3.620) 3.620 3.815 ( 0.028 -0.070 3.620) 3.620 4.225 ( 0.132 -0.171 -1.097) 1.118 4.225 ( 0.132 -0.171 1.097) 1.118 4.269 ( -0.401 0.080 -1.111) 1.184 4.269 ( -0.401 0.080 1.111) 1.184 4.301 ( -0.050 1.056 -0.639) 1.236 4.301 ( -0.050 1.056 0.639) 1.236 4.364 ( -0.092 -1.010 -0.637) 1.198 4.364 ( -0.092 -1.010 0.637) 1.198 4.752 ( -0.094 -0.837 -9.317) 9.355 4.752 ( -0.094 -0.837 9.317) 9.355 4.786 ( 1.214 -0.008 -0.527) 1.324 4.786 ( 1.214 -0.008 0.527) 1.324 4.826 ( 0.023 0.079 -2.200) 2.202 4.826 ( 0.023 0.079 2.200) 2.202 4.898 ( 0.044 0.916 -1.213) 1.521 4.898 ( 0.044 0.916 1.213) 1.521 4.936 ( -0.004 -0.809 -1.089) 1.356 4.936 ( -0.004 -0.809 1.089) 1.356 5.146 ( 0.036 2.200 -1.180) 2.497 5.146 ( 0.036 2.200 1.180) 2.497 5.285 ( -0.013 0.066 -0.139) 0.155 5.285 ( -0.013 0.066 0.139) 0.155 5.295 ( -0.063 0.051 -0.020) 0.083 5.295 ( -0.063 0.051 0.020) 0.083 5.541 ( -0.004 0.025 -0.691) 0.691 5.541 ( -0.004 0.025 0.691) 0.691 5.687 ( 0.030 -0.009 -1.551) 1.552 5.687 ( 0.030 -0.009 1.551) 1.552 5.953 ( -0.100 -2.586 -4.889) 5.532 5.953 ( -0.100 -2.586 4.889) 5.532 6.066 ( 0.112 0.173 -1.543) 1.556 6.066 ( 0.112 0.173 1.543) 1.556 6.114 ( -0.230 0.077 -2.637) 2.648 6.114 ( -0.230 0.077 2.637) 2.648 6.159 ( 0.085 1.244 -0.655) 1.408 6.159 ( 0.085 1.244 0.655) 1.408 6.289 ( 0.283 -0.048 -0.916) 0.959 6.289 ( 0.283 -0.048 0.916) 0.959 6.293 ( 0.057 0.030 -0.781) 0.783 6.293 ( 0.057 0.030 0.781) 0.783 6.321 ( -0.051 -0.393 -0.729) 0.829 6.321 ( -0.051 -0.393 0.729) 0.829 6.472 ( -2.194 0.680 -0.950) 2.486 6.472 ( -2.194 0.680 0.950) 2.486 6.626 ( 2.048 -0.054 -0.778) 2.192 6.626 ( 2.048 -0.054 0.778) 2.192 7.593 ( 0.036 0.422 -1.334) 1.400 7.593 ( 0.036 0.422 1.334) 1.400 7.614 ( -0.023 -0.464 -1.386) 1.462 7.614 ( -0.023 -0.464 1.386) 1.462 7.651 ( -0.133 -0.356 -1.167) 1.228 7.651 ( -0.133 -0.356 1.167) 1.228 7.766 ( 0.153 1.082 -1.840) 2.140 7.766 ( 0.153 1.082 1.840) 2.140 7.802 ( 0.127 -0.865 -1.317) 1.580 7.802 ( 0.127 -0.865 1.317) 1.580 7.959 ( -0.526 0.291 -0.524) 0.798 7.959 ( -0.526 0.291 0.524) 0.798 7.994 ( 0.516 -0.110 -0.910) 1.052 7.994 ( 0.516 -0.110 0.910) 1.052 ======================= Grid point 54 (21/27) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 1.530 -3.072 -5.187) 6.220 0.470 ( 1.530 -3.072 5.187) 6.220 0.548 ( 1.401 0.958 -6.807) 7.015 0.548 ( 1.401 0.958 6.807) 7.015 0.616 ( 0.174 3.762 -5.867) 6.971 0.616 ( 0.174 3.762 5.867) 6.971 0.986 ( -0.723 -0.665 -1.864) 2.107 0.986 ( -0.723 -0.665 1.864) 2.107 1.088 ( 0.785 -5.037 -5.314) 7.364 1.088 ( 0.785 -5.037 5.314) 7.364 1.291 ( -0.403 3.646 -0.712) 3.737 1.291 ( -0.403 3.646 0.712) 3.737 1.629 ( -0.972 0.450 -0.974) 1.448 1.629 ( -0.972 0.450 0.974) 1.448 1.749 ( -0.132 -1.344 -1.058) 1.715 1.749 ( -0.132 -1.344 1.058) 1.715 1.779 ( 0.573 1.657 -0.592) 1.851 1.779 ( 0.573 1.657 0.592) 1.851 1.900 ( -0.711 0.430 -0.368) 0.908 1.900 ( -0.711 0.430 0.368) 0.908 2.253 ( -0.021 0.467 -0.438) 0.640 2.253 ( -0.021 0.467 0.438) 0.640 2.400 ( 0.374 -0.669 -0.567) 0.953 2.400 ( 0.374 -0.669 0.567) 0.953 3.037 ( 0.009 -3.439 -0.311) 3.453 3.037 ( 0.009 -3.439 0.311) 3.453 3.061 ( 0.177 -1.247 -1.794) 2.192 3.061 ( 0.177 -1.247 1.794) 2.192 3.230 ( -0.167 1.460 -1.023) 1.791 3.230 ( -0.167 1.460 1.023) 1.791 3.250 ( 0.129 0.544 -0.482) 0.738 3.250 ( 0.129 0.544 0.482) 0.738 3.321 ( -0.601 2.198 -1.121) 2.540 3.321 ( -0.601 2.198 1.121) 2.540 3.555 ( 0.068 -0.157 -0.532) 0.559 3.555 ( 0.068 -0.157 0.532) 0.559 3.596 ( -0.028 0.476 -0.102) 0.487 3.596 ( -0.028 0.476 0.102) 0.487 3.611 ( -0.138 -1.140 -0.689) 1.339 3.611 ( -0.138 -1.140 0.689) 1.339 3.628 ( -0.026 0.704 -1.454) 1.616 3.628 ( -0.026 0.704 1.454) 1.616 3.671 ( 0.112 -0.297 -0.190) 0.370 3.671 ( 0.112 -0.297 0.190) 0.370 3.689 ( -0.110 -0.039 -0.251) 0.277 3.689 ( -0.110 -0.039 0.251) 0.277 3.815 ( 0.006 -0.001 -1.402) 1.402 3.815 ( 0.006 -0.001 1.402) 1.402 4.230 ( 0.090 -0.111 -0.411) 0.435 4.230 ( 0.090 -0.111 0.411) 0.435 4.262 ( -0.300 0.087 -0.528) 0.613 4.262 ( -0.300 0.087 0.528) 0.613 4.286 ( -0.007 0.493 -0.359) 0.610 4.286 ( -0.007 0.493 0.359) 0.610 4.378 ( 0.007 -0.491 -0.306) 0.579 4.378 ( 0.007 -0.491 0.306) 0.579 4.762 ( -0.120 -0.418 -3.942) 3.966 4.762 ( -0.120 -0.418 3.942) 3.966 4.801 ( 0.734 -0.041 -0.331) 0.806 4.801 ( 0.734 -0.041 0.331) 0.806 4.825 ( -0.022 0.039 -0.854) 0.855 4.825 ( -0.022 0.039 0.854) 0.855 4.887 ( 0.019 0.384 -0.488) 0.621 4.887 ( 0.019 0.384 0.488) 0.621 4.946 ( -0.000 -0.315 -0.418) 0.523 4.946 ( -0.000 -0.315 0.418) 0.523 5.114 ( 0.074 1.221 -0.881) 1.507 5.114 ( 0.074 1.221 0.881) 1.507 5.284 ( -0.010 0.048 -0.029) 0.057 5.284 ( -0.010 0.048 0.029) 0.057 5.294 ( -0.039 0.025 -0.017) 0.050 5.294 ( -0.039 0.025 0.017) 0.050 5.541 ( -0.005 0.015 -0.263) 0.263 5.541 ( -0.005 0.015 0.263) 0.263 5.688 ( 0.016 -0.003 -0.602) 0.602 5.688 ( 0.016 -0.003 0.602) 0.602 5.998 ( -0.151 -2.314 -2.585) 3.472 5.998 ( -0.151 -2.314 2.585) 3.472 6.060 ( 0.090 0.589 -1.267) 1.400 6.060 ( 0.090 0.589 1.267) 1.400 6.115 ( -0.280 -0.679 -1.667) 1.822 6.115 ( -0.280 -0.679 1.667) 1.822 6.133 ( 0.249 1.761 -0.658) 1.896 6.133 ( 0.249 1.761 0.658) 1.896 6.291 ( 0.116 0.041 -0.387) 0.406 6.291 ( 0.116 0.041 0.387) 0.406 6.293 ( 0.040 0.053 -0.318) 0.324 6.293 ( 0.040 0.053 0.318) 0.324 6.330 ( 0.038 -0.437 -0.338) 0.554 6.330 ( 0.038 -0.437 0.338) 0.554 6.439 ( -0.889 0.478 -0.706) 1.232 6.439 ( -0.889 0.478 0.706) 1.232 6.646 ( 0.815 0.018 -0.471) 0.941 6.646 ( 0.815 0.018 0.471) 0.941 7.588 ( -0.006 0.166 -0.549) 0.574 7.588 ( -0.006 0.166 0.549) 0.574 7.620 ( -0.004 -0.184 -0.546) 0.576 7.620 ( -0.004 -0.184 0.546) 0.576 7.656 ( -0.075 -0.289 -0.553) 0.628 7.656 ( -0.075 -0.289 0.553) 0.628 7.753 ( 0.093 0.515 -0.825) 0.977 7.753 ( 0.093 0.515 0.825) 0.977 7.814 ( 0.080 -0.329 -0.438) 0.553 7.814 ( 0.080 -0.329 0.438) 0.553 7.950 ( -0.228 0.143 -0.185) 0.326 7.950 ( -0.228 0.143 0.185) 0.326 8.000 ( 0.198 -0.012 -0.349) 0.402 8.000 ( 0.198 -0.012 0.349) 0.402 ======================= Grid point 62 (22/27) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 4.613 0.000 -4.831) 6.680 0.362 ( 4.613 0.000 4.831) 6.680 0.675 ( 1.189 0.000 -3.815) 3.996 0.675 ( 1.189 0.000 3.815) 3.996 0.765 ( 2.269 0.000 -1.710) 2.841 0.765 ( 2.269 0.000 1.710) 2.841 0.855 ( 1.080 0.000 -3.523) 3.685 0.855 ( 1.080 0.000 3.523) 3.685 0.968 ( -2.107 -0.000 -5.292) 5.696 0.968 ( -2.107 -0.000 5.292) 5.696 1.381 ( -0.075 -0.000 -5.213) 5.214 1.381 ( -0.075 -0.000 5.213) 5.214 1.644 ( -2.253 -0.000 -4.629) 5.148 1.644 ( -2.253 -0.000 4.629) 5.148 1.721 ( -0.513 -0.000 -0.099) 0.522 1.721 ( -0.513 -0.000 0.099) 0.522 1.818 ( 0.957 0.000 -0.939) 1.340 1.818 ( 0.957 0.000 0.939) 1.340 1.914 ( -1.619 -0.000 -1.102) 1.959 1.914 ( -1.619 -0.000 1.102) 1.959 2.276 ( -0.236 -0.000 -0.849) 0.881 2.276 ( -0.236 -0.000 0.849) 0.881 2.371 ( 0.881 0.000 -0.862) 1.232 2.371 ( 0.881 0.000 0.862) 1.232 2.925 ( 0.458 0.000 -1.719) 1.779 2.925 ( 0.458 0.000 1.719) 1.779 3.020 ( -0.114 -0.000 -2.631) 2.633 3.020 ( -0.114 -0.000 2.631) 2.633 3.246 ( -0.004 -0.000 -3.378) 3.378 3.246 ( -0.004 -0.000 3.378) 3.378 3.317 ( -0.245 -0.000 -0.873) 0.907 3.317 ( -0.245 -0.000 0.873) 0.907 3.367 ( -0.130 -0.000 -4.623) 4.625 3.367 ( -0.130 -0.000 4.623) 4.625 3.550 ( 0.179 0.000 -1.259) 1.271 3.550 ( 0.179 0.000 1.259) 1.271 3.592 ( -0.610 -0.000 -0.422) 0.742 3.592 ( -0.610 -0.000 0.422) 0.742 3.622 ( 0.074 0.000 -0.114) 0.136 3.622 ( 0.074 0.000 0.114) 0.136 3.630 ( 0.014 0.000 -3.435) 3.435 3.630 ( 0.014 0.000 3.435) 3.435 3.651 ( -0.098 -0.000 -0.261) 0.279 3.651 ( -0.098 -0.000 0.261) 0.279 3.687 ( -0.087 -0.000 -0.634) 0.639 3.687 ( -0.087 -0.000 0.634) 0.639 3.815 ( 0.076 0.000 -4.346) 4.347 3.815 ( 0.076 0.000 4.346) 4.347 4.227 ( 0.272 0.000 -1.549) 1.573 4.227 ( 0.272 0.000 1.549) 1.573 4.266 ( -0.155 -0.000 -1.273) 1.282 4.266 ( -0.155 -0.000 1.273) 1.282 4.315 ( 0.115 0.000 -0.780) 0.788 4.315 ( 0.115 0.000 0.780) 0.788 4.350 ( -0.107 -0.000 -0.711) 0.719 4.350 ( -0.107 -0.000 0.711) 0.719 4.742 ( -0.101 -0.000 -10.703) 10.704 4.742 ( -0.101 -0.000 10.703) 10.704 4.796 ( 0.299 0.000 -0.573) 0.646 4.796 ( 0.299 0.000 0.573) 0.646 4.827 ( -0.005 -0.000 -2.478) 2.478 4.827 ( -0.005 -0.000 2.478) 2.478 4.912 ( 0.132 0.000 -1.461) 1.467 4.912 ( 0.132 0.000 1.461) 1.467 4.924 ( -0.058 -0.000 -1.364) 1.365 4.924 ( -0.058 -0.000 1.364) 1.365 5.168 ( 0.007 0.000 -0.547) 0.547 5.168 ( 0.007 0.000 0.547) 0.547 5.286 ( -0.005 -0.000 -0.072) 0.073 5.286 ( -0.005 -0.000 0.072) 0.073 5.294 ( -0.121 -0.000 -0.046) 0.129 5.294 ( -0.121 -0.000 0.046) 0.129 5.541 ( 0.004 0.000 -0.847) 0.847 5.541 ( 0.004 0.000 0.847) 0.847 5.688 ( 0.059 0.000 -1.875) 1.876 5.688 ( 0.059 0.000 1.875) 1.876 5.928 ( -0.134 -0.000 -5.476) 5.478 5.928 ( -0.134 -0.000 5.476) 5.478 6.069 ( 0.183 0.000 -1.783) 1.792 6.069 ( 0.183 0.000 1.783) 1.792 6.111 ( -0.426 -0.000 -2.834) 2.866 6.111 ( -0.426 -0.000 2.834) 2.866 6.170 ( 0.066 0.000 -1.249) 1.250 6.170 ( 0.066 0.000 1.249) 1.250 6.292 ( 0.088 0.000 -1.070) 1.074 6.292 ( 0.088 0.000 1.070) 1.074 6.298 ( 0.581 0.000 -1.380) 1.498 6.298 ( 0.581 0.000 1.380) 1.498 6.316 ( -0.211 -0.000 -0.779) 0.807 6.316 ( -0.211 -0.000 0.779) 0.807 6.455 ( -0.768 -0.000 -2.000) 2.142 6.455 ( -0.768 -0.000 2.000) 2.142 6.651 ( 1.165 0.000 -2.173) 2.466 6.651 ( 1.165 0.000 2.173) 2.466 7.602 ( 0.192 0.000 -0.342) 0.392 7.602 ( 0.192 0.000 0.342) 0.392 7.605 ( -0.221 -0.000 -0.472) 0.521 7.605 ( -0.221 -0.000 0.472) 0.521 7.644 ( -0.292 -0.000 -1.411) 1.441 7.644 ( -0.292 -0.000 1.411) 1.441 7.784 ( -0.048 -0.000 -1.971) 1.971 7.784 ( -0.048 -0.000 1.971) 1.971 7.792 ( 0.649 0.000 -1.386) 1.530 7.792 ( 0.649 0.000 1.386) 1.530 7.950 ( -0.919 -0.000 -0.172) 0.935 7.950 ( -0.919 -0.000 0.172) 0.935 8.003 ( 0.756 0.000 -0.472) 0.891 8.003 ( 0.756 0.000 0.472) 0.891 ======================= Grid point 64 (23/27) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 3.321 -2.812 -3.459) 5.559 0.447 ( 3.321 -2.812 3.459) 5.559 0.650 ( 2.055 5.422 -9.539) 11.163 0.650 ( 2.055 5.422 9.539) 11.163 0.699 ( 0.595 5.763 -7.399) 9.398 0.699 ( 0.595 5.763 7.399) 9.398 0.933 ( -1.167 -3.343 -5.004) 6.130 0.933 ( -1.167 -3.343 5.004) 6.130 0.994 ( 0.073 -6.241 -7.734) 9.939 0.994 ( 0.073 -6.241 7.734) 9.939 1.351 ( -0.199 3.310 -2.826) 4.357 1.351 ( -0.199 3.310 2.826) 4.357 1.616 ( -1.384 -0.270 -3.443) 3.721 1.616 ( -1.384 -0.270 3.443) 3.721 1.726 ( -0.007 -0.741 -0.742) 1.049 1.726 ( -0.007 -0.741 0.742) 1.049 1.812 ( 0.012 1.337 -0.348) 1.382 1.812 ( 0.012 1.337 0.348) 1.382 1.896 ( -0.479 0.170 -0.655) 0.829 1.896 ( -0.479 0.170 0.655) 0.829 2.263 ( -0.293 0.800 -1.143) 1.426 2.263 ( -0.293 0.800 1.143) 1.426 2.390 ( 0.295 -0.948 -1.167) 1.532 2.390 ( 0.295 -0.948 1.167) 1.532 2.968 ( 0.341 -3.934 -1.614) 4.266 2.968 ( 0.341 -3.934 1.614) 4.266 3.035 ( 0.197 -1.672 -2.622) 3.116 3.035 ( 0.197 -1.672 2.622) 3.116 3.244 ( 0.027 0.230 -2.610) 2.620 3.244 ( 0.027 0.230 2.610) 2.620 3.285 ( 0.038 2.841 -1.799) 3.362 3.285 ( 0.038 2.841 1.799) 3.362 3.356 ( -0.090 1.662 -1.112) 2.002 3.356 ( -0.090 1.662 1.112) 2.002 3.554 ( 0.131 -0.102 -0.963) 0.977 3.554 ( 0.131 -0.102 0.963) 0.977 3.590 ( -0.288 -0.725 -0.629) 1.002 3.590 ( -0.288 -0.725 0.629) 1.002 3.611 ( 0.003 1.042 -0.281) 1.079 3.611 ( 0.003 1.042 0.281) 1.079 3.632 ( -0.018 -0.105 -2.776) 2.778 3.632 ( -0.018 -0.105 2.776) 2.778 3.661 ( -0.085 -0.861 -0.212) 0.891 3.661 ( -0.085 -0.861 0.212) 0.891 3.687 ( -0.061 -0.074 -0.560) 0.568 3.687 ( -0.061 -0.074 0.560) 0.568 3.816 ( 0.051 -0.004 -3.546) 3.546 3.816 ( 0.051 -0.004 3.546) 3.546 4.231 ( 0.230 -0.028 -1.403) 1.422 4.231 ( 0.230 -0.028 1.403) 1.422 4.264 ( 0.221 0.179 -1.105) 1.141 4.264 ( 0.221 0.179 1.105) 1.141 4.302 ( 0.073 1.183 -0.626) 1.340 4.302 ( 0.073 1.183 0.626) 1.340 4.364 ( 0.075 -1.108 -0.595) 1.260 4.364 ( 0.075 -1.108 0.595) 1.260 4.748 ( -0.125 -0.747 -9.002) 9.034 4.748 ( -0.125 -0.747 9.002) 9.034 4.795 ( -0.922 -0.326 -0.547) 1.120 4.795 ( -0.922 -0.326 0.547) 1.120 4.826 ( -0.066 0.064 -2.060) 2.062 4.826 ( -0.066 0.064 2.060) 2.062 4.899 ( 0.054 0.973 -1.232) 1.571 4.899 ( 0.054 0.973 1.232) 1.571 4.936 ( 0.022 -0.826 -1.161) 1.425 4.936 ( 0.022 -0.826 1.161) 1.425 5.148 ( 0.087 2.071 -1.120) 2.356 5.148 ( 0.087 2.071 1.120) 2.356 5.285 ( 0.004 0.073 -0.068) 0.100 5.285 ( 0.004 0.073 0.068) 0.100 5.293 ( -0.089 -0.015 -0.044) 0.100 5.293 ( -0.089 -0.015 0.044) 0.100 5.541 ( -0.000 0.037 -0.669) 0.670 5.541 ( -0.000 0.037 0.669) 0.670 5.688 ( 0.043 0.025 -1.494) 1.495 5.688 ( 0.043 0.025 1.494) 1.495 5.949 ( -0.159 -2.504 -4.582) 5.224 5.949 ( -0.159 -2.504 4.582) 5.224 6.070 ( 0.128 0.227 -1.767) 1.786 6.070 ( 0.128 0.227 1.767) 1.786 6.105 ( -0.308 -0.073 -2.311) 2.333 6.105 ( -0.308 -0.073 2.311) 2.333 6.162 ( 0.120 1.070 -0.974) 1.452 6.162 ( 0.120 1.070 0.974) 1.452 6.292 ( 0.022 0.002 -0.818) 0.818 6.292 ( 0.022 0.002 0.818) 0.818 6.299 ( 0.148 0.416 -1.276) 1.350 6.299 ( 0.148 0.416 1.276) 1.350 6.320 ( 0.032 -0.657 -0.685) 0.949 6.320 ( 0.032 -0.657 0.685) 0.949 6.451 ( 1.041 0.758 -1.463) 1.949 6.451 ( 1.041 0.758 1.463) 1.949 6.653 ( -0.273 0.285 -1.824) 1.866 6.653 ( -0.273 0.285 1.824) 1.866 7.594 ( -0.028 0.455 -1.486) 1.554 7.594 ( -0.028 0.455 1.486) 1.554 7.613 ( -0.025 -0.514 -1.447) 1.536 7.613 ( -0.025 -0.514 1.447) 1.536 7.645 ( -0.276 -0.501 -1.432) 1.542 7.645 ( -0.276 -0.501 1.432) 1.542 7.771 ( 0.188 1.076 -1.806) 2.111 7.771 ( 0.188 1.076 1.806) 2.111 7.809 ( 0.361 -0.555 -1.172) 1.346 7.809 ( 0.361 -0.555 1.172) 1.346 7.940 ( -0.735 -0.237 -0.390) 0.865 7.940 ( -0.735 -0.237 0.390) 0.865 8.009 ( 0.483 0.325 -0.317) 0.663 8.009 ( 0.483 0.325 0.317) 0.663 ======================= Grid point 66 (24/27) ======================= q-point: (-0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 1.352 -0.074 -2.436) 2.787 0.514 ( 1.352 -0.074 2.436) 2.787 0.571 ( 0.268 4.373 -4.167) 6.047 0.571 ( 0.268 4.373 4.167) 6.047 0.605 ( -0.669 4.578 -4.937) 6.766 0.605 ( -0.669 4.578 4.937) 6.766 0.968 ( -0.477 -2.571 -1.859) 3.208 0.968 ( -0.477 -2.571 1.859) 3.208 1.101 ( 0.200 -4.014 -3.140) 5.100 1.101 ( 0.200 -4.014 3.140) 5.100 1.280 ( -0.258 3.172 -0.448) 3.214 1.280 ( -0.258 3.172 0.448) 3.214 1.626 ( 0.422 -1.340 -2.538) 2.901 1.626 ( 0.422 -1.340 2.538) 2.901 1.738 ( -0.396 -0.814 -0.858) 1.247 1.738 ( -0.396 -0.814 0.858) 1.247 1.782 ( -0.271 1.473 -0.777) 1.687 1.782 ( -0.271 1.473 0.777) 1.687 1.900 ( 0.424 -0.465 -0.448) 0.772 1.900 ( 0.424 -0.465 0.448) 0.772 2.250 ( -0.103 0.252 -0.939) 0.977 2.250 ( -0.103 0.252 0.939) 0.977 2.401 ( -0.203 -0.161 -0.679) 0.727 2.401 ( -0.203 -0.161 0.679) 0.727 3.038 ( 0.041 -2.994 -0.829) 3.107 3.038 ( 0.041 -2.994 0.829) 3.107 3.068 ( 0.250 -1.076 -2.032) 2.313 3.068 ( 0.250 -1.076 2.032) 2.313 3.234 ( 0.365 1.557 -1.200) 2.000 3.234 ( 0.365 1.557 1.200) 2.000 3.247 ( -0.339 0.509 -0.449) 0.759 3.247 ( -0.339 0.509 0.449) 0.759 3.321 ( 0.402 1.497 -1.028) 1.860 3.321 ( 0.402 1.497 1.028) 1.860 3.556 ( 0.023 0.002 -0.280) 0.280 3.556 ( 0.023 0.002 0.280) 0.280 3.596 ( 0.023 0.461 -0.350) 0.580 3.596 ( 0.023 0.461 0.350) 0.580 3.609 ( -0.054 -1.402 -0.932) 1.684 3.609 ( -0.054 -1.402 0.932) 1.684 3.628 ( 0.016 0.596 -1.528) 1.640 3.628 ( 0.016 0.596 1.528) 1.640 3.669 ( -0.139 -0.249 -0.256) 0.383 3.669 ( -0.139 -0.249 0.256) 0.383 3.689 ( 0.060 -0.187 -0.269) 0.333 3.689 ( 0.060 -0.187 0.269) 0.333 3.816 ( 0.017 0.034 -1.424) 1.424 3.816 ( 0.017 0.034 1.424) 1.424 4.232 ( 0.049 0.137 -0.740) 0.754 4.232 ( 0.049 0.137 0.740) 0.754 4.268 ( 0.488 -0.007 -0.491) 0.693 4.268 ( 0.488 -0.007 0.491) 0.693 4.287 ( 0.031 0.547 -0.266) 0.609 4.287 ( 0.031 0.547 0.266) 0.609 4.378 ( 0.027 -0.417 -0.179) 0.455 4.378 ( 0.027 -0.417 0.179) 0.455 4.760 ( 0.039 -0.629 -3.551) 3.606 4.760 ( 0.039 -0.629 3.551) 3.606 4.783 ( -1.387 -0.198 -0.332) 1.440 4.783 ( -1.387 -0.198 0.332) 1.440 4.825 ( 0.005 -0.004 -0.821) 0.821 4.825 ( 0.005 -0.004 0.821) 0.821 4.887 ( 0.016 0.439 -0.492) 0.660 4.887 ( 0.016 0.439 0.492) 0.660 4.946 ( 0.014 -0.294 -0.481) 0.564 4.946 ( 0.014 -0.294 0.481) 0.564 5.116 ( 0.057 1.405 -0.692) 1.567 5.116 ( 0.057 1.405 0.692) 1.567 5.284 ( 0.009 0.041 -0.115) 0.122 5.284 ( 0.009 0.041 0.115) 0.122 5.293 ( -0.012 -0.072 -0.032) 0.080 5.293 ( -0.012 -0.072 0.032) 0.080 5.540 ( -0.000 0.008 -0.241) 0.241 5.540 ( -0.000 0.008 0.241) 0.241 5.688 ( 0.011 0.043 -0.518) 0.520 5.688 ( 0.011 0.043 0.518) 0.520 5.995 ( -0.097 -2.514 -2.557) 3.588 5.995 ( -0.097 -2.514 2.557) 3.588 6.063 ( 0.088 0.685 -1.656) 1.794 6.063 ( 0.088 0.685 1.656) 1.794 6.108 ( -0.171 -0.677 -1.568) 1.716 6.108 ( -0.171 -0.677 1.568) 1.716 6.139 ( 0.150 1.613 -0.706) 1.767 6.139 ( 0.150 1.613 0.706) 1.767 6.292 ( 0.009 0.046 -0.356) 0.359 6.292 ( 0.009 0.046 0.356) 0.359 6.293 ( -0.038 0.286 -0.577) 0.645 6.293 ( -0.038 0.286 0.577) 0.645 6.331 ( 0.033 -0.342 -0.330) 0.476 6.331 ( 0.033 -0.342 0.330) 0.476 6.457 ( 1.496 0.503 -0.527) 1.664 6.457 ( 1.496 0.503 0.527) 1.664 6.637 ( -1.050 0.503 -0.999) 1.534 6.637 ( -1.050 0.503 0.999) 1.534 7.588 ( 0.008 0.150 -0.593) 0.611 7.588 ( 0.008 0.150 0.593) 0.611 7.619 ( -0.015 -0.213 -0.547) 0.588 7.619 ( -0.015 -0.213 0.547) 0.588 7.652 ( -0.140 -0.568 -0.978) 1.140 7.652 ( -0.140 -0.568 0.978) 1.140 7.756 ( 0.108 0.774 -1.028) 1.291 7.756 ( 0.108 0.774 1.028) 1.291 7.817 ( 0.103 -0.018 -0.452) 0.464 7.817 ( 0.103 -0.018 0.452) 0.464 7.941 ( -0.307 -0.609 -0.613) 0.917 7.941 ( -0.307 -0.609 0.613) 0.917 8.006 ( 0.181 0.518 -0.209) 0.587 8.006 ( 0.181 0.518 0.209) 0.587 ======================= Grid point 68 (25/27) ======================= q-point: (-0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( -0.000 6.966 -6.320) 9.406 0.448 ( -0.000 6.966 6.320) 9.406 0.523 ( 0.000 -1.264 -9.195) 9.282 0.523 ( 0.000 -1.264 9.195) 9.282 0.607 ( 0.000 -2.736 -6.006) 6.600 0.607 ( 0.000 -2.736 6.006) 6.600 0.999 ( 0.000 -0.957 -1.350) 1.655 0.999 ( 0.000 -0.957 1.350) 1.655 1.072 ( -0.000 6.211 -6.793) 9.204 1.072 ( -0.000 6.211 6.793) 9.204 1.297 ( 0.000 -3.959 -1.301) 4.167 1.297 ( 0.000 -3.959 1.301) 4.167 1.655 ( 0.000 -1.172 -1.049) 1.573 1.655 ( 0.000 -1.172 1.049) 1.573 1.742 ( 0.000 -0.386 -0.196) 0.433 1.742 ( 0.000 -0.386 0.196) 0.433 1.770 ( 0.000 -0.092 -0.630) 0.637 1.770 ( 0.000 -0.092 0.630) 0.637 1.917 ( 0.000 -1.090 -0.586) 1.237 1.917 ( 0.000 -1.090 0.586) 1.237 2.252 ( 0.000 -0.510 -0.901) 1.035 2.252 ( 0.000 -0.510 0.901) 1.035 2.391 ( -0.000 1.008 -0.729) 1.244 2.391 ( -0.000 1.008 0.729) 1.244 3.038 ( -0.000 3.838 -0.252) 3.847 3.038 ( -0.000 3.838 0.252) 3.847 3.060 ( -0.000 1.163 -1.862) 2.195 3.060 ( -0.000 1.163 1.862) 2.195 3.238 ( 0.000 -2.168 -1.909) 2.889 3.238 ( 0.000 -2.168 1.909) 2.889 3.244 ( 0.000 -0.070 -1.151) 1.153 3.244 ( 0.000 -0.070 1.151) 1.153 3.336 ( 0.000 -2.218 -1.404) 2.625 3.336 ( 0.000 -2.218 1.404) 2.625 3.553 ( -0.000 0.256 -0.691) 0.737 3.553 ( -0.000 0.256 0.691) 0.737 3.597 ( 0.000 -0.502 -0.076) 0.508 3.597 ( 0.000 -0.502 0.076) 0.508 3.614 ( -0.000 0.946 -0.543) 1.091 3.614 ( -0.000 0.946 0.543) 1.091 3.629 ( 0.000 -0.798 -1.365) 1.581 3.629 ( 0.000 -0.798 1.365) 1.581 3.668 ( -0.000 0.261 -0.373) 0.455 3.668 ( -0.000 0.261 0.373) 0.455 3.691 ( -0.000 0.019 -0.227) 0.228 3.691 ( -0.000 0.019 0.227) 0.228 3.815 ( -0.000 0.034 -1.376) 1.377 3.815 ( -0.000 0.034 1.376) 1.377 4.228 ( -0.000 0.253 -0.213) 0.330 4.228 ( -0.000 0.253 0.213) 0.330 4.272 ( -0.000 0.037 -0.691) 0.692 4.272 ( -0.000 0.037 0.691) 0.692 4.287 ( 0.000 -0.570 -0.489) 0.751 4.287 ( 0.000 -0.570 0.489) 0.751 4.378 ( -0.000 0.458 -0.312) 0.555 4.378 ( -0.000 0.458 0.312) 0.555 4.764 ( -0.000 0.342 -4.101) 4.115 4.764 ( -0.000 0.342 4.101) 4.115 4.775 ( 0.000 -0.126 -0.182) 0.222 4.775 ( 0.000 -0.126 0.182) 0.222 4.825 ( 0.000 -0.011 -0.871) 0.871 4.825 ( 0.000 -0.011 0.871) 0.871 4.886 ( 0.000 -0.341 -0.482) 0.591 4.886 ( 0.000 -0.341 0.482) 0.591 4.946 ( -0.000 0.327 -0.376) 0.498 4.946 ( -0.000 0.327 0.376) 0.498 5.113 ( 0.000 -1.131 -1.030) 1.529 5.113 ( 0.000 -1.131 1.030) 1.529 5.284 ( 0.000 -0.051 -0.118) 0.129 5.284 ( 0.000 -0.051 0.118) 0.129 5.294 ( 0.000 -0.084 -0.041) 0.093 5.294 ( 0.000 -0.084 0.041) 0.093 5.541 ( 0.000 -0.021 -0.276) 0.277 5.541 ( 0.000 -0.021 0.276) 0.277 5.687 ( -0.000 0.034 -0.652) 0.652 5.687 ( -0.000 0.034 0.652) 0.652 6.001 ( -0.000 2.114 -2.618) 3.365 6.001 ( -0.000 2.114 2.618) 3.365 6.059 ( 0.000 -0.401 -0.905) 0.990 6.059 ( 0.000 -0.401 0.905) 0.990 6.119 ( -0.000 0.527 -1.693) 1.774 6.119 ( -0.000 0.527 1.693) 1.774 6.130 ( 0.000 -1.699 -0.704) 1.839 6.130 ( 0.000 -1.699 0.704) 1.839 6.289 ( -0.000 0.128 -0.269) 0.298 6.289 ( -0.000 0.128 0.269) 0.298 6.292 ( 0.000 -0.005 -0.286) 0.286 6.292 ( 0.000 -0.005 0.286) 0.286 6.330 ( -0.000 0.457 -0.336) 0.567 6.330 ( -0.000 0.457 0.336) 0.567 6.473 ( 0.000 -0.911 -0.187) 0.930 6.473 ( 0.000 -0.911 0.187) 0.930 6.617 ( -0.000 0.631 -0.611) 0.878 6.617 ( -0.000 0.631 0.611) 0.878 7.588 ( 0.000 -0.148 -0.503) 0.524 7.588 ( 0.000 -0.148 0.503) 0.524 7.620 ( -0.000 0.170 -0.593) 0.617 7.620 ( -0.000 0.170 0.593) 0.617 7.656 ( -0.000 0.059 -0.393) 0.397 7.656 ( -0.000 0.059 0.393) 0.397 7.752 ( 0.000 -0.285 -0.732) 0.786 7.752 ( 0.000 -0.285 0.732) 0.786 7.813 ( -0.000 0.502 -0.468) 0.686 7.813 ( -0.000 0.502 0.468) 0.686 7.951 ( 0.000 -0.786 -0.848) 1.157 7.951 ( 0.000 -0.786 0.848) 1.157 7.998 ( -0.000 0.540 -0.881) 1.033 7.998 ( -0.000 0.540 0.881) 1.033 ======================= Grid point 74 (26/27) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 2.412 0.000 -1.438) 2.808 0.465 ( 2.412 0.000 1.438) 2.808 0.721 ( 1.570 0.000 -5.374) 5.599 0.721 ( 1.570 0.000 5.374) 5.599 0.793 ( 0.290 0.000 -4.630) 4.639 0.793 ( 0.290 0.000 4.630) 4.639 0.880 ( -0.217 -0.000 -2.936) 2.944 0.880 ( -0.217 -0.000 2.936) 2.944 0.910 ( -1.072 -0.000 -6.182) 6.275 0.910 ( -1.072 -0.000 6.182) 6.275 1.382 ( 0.098 0.000 -4.124) 4.125 1.382 ( 0.098 0.000 4.124) 4.125 1.592 ( -1.123 -0.000 -3.735) 3.900 1.592 ( -1.123 -0.000 3.735) 3.900 1.725 ( 0.493 0.000 -1.476) 1.556 1.725 ( 0.493 0.000 1.476) 1.556 1.820 ( -0.494 -0.000 -0.115) 0.508 1.820 ( -0.494 -0.000 0.115) 0.508 1.894 ( -0.045 -0.000 -0.421) 0.423 1.894 ( -0.045 -0.000 0.421) 0.423 2.266 ( -0.314 -0.000 -1.738) 1.766 2.266 ( -0.314 -0.000 1.738) 1.766 2.383 ( 0.077 0.000 -0.950) 0.953 2.383 ( 0.077 0.000 0.950) 0.953 2.936 ( 0.270 0.000 -1.755) 1.775 2.936 ( 0.270 0.000 1.755) 1.775 3.021 ( 0.129 0.000 -2.827) 2.830 3.021 ( 0.129 0.000 2.827) 2.830 3.246 ( 0.021 0.000 -3.365) 3.365 3.246 ( 0.021 0.000 3.365) 3.365 3.318 ( 0.157 0.000 -1.432) 1.440 3.318 ( 0.157 0.000 1.432) 1.440 3.366 ( 0.029 0.000 -4.183) 4.183 3.366 ( 0.029 0.000 4.183) 4.183 3.554 ( 0.088 0.000 -1.013) 1.017 3.554 ( 0.088 0.000 1.013) 1.017 3.581 ( -0.213 -0.000 -1.005) 1.027 3.581 ( -0.213 -0.000 1.005) 1.027 3.625 ( 0.073 0.000 -0.081) 0.109 3.625 ( 0.073 0.000 0.081) 0.109 3.630 ( 0.002 0.000 -3.801) 3.801 3.630 ( 0.002 0.000 3.801) 3.801 3.647 ( -0.142 -0.000 -0.274) 0.308 3.647 ( -0.142 -0.000 0.274) 0.308 3.685 ( -0.030 -0.000 -0.575) 0.575 3.685 ( -0.030 -0.000 0.575) 0.575 3.817 ( 0.047 0.000 -4.232) 4.233 3.817 ( 0.047 0.000 4.232) 4.233 4.234 ( 0.181 0.000 -1.830) 1.839 4.234 ( 0.181 0.000 1.830) 1.839 4.269 ( 0.242 0.000 -1.225) 1.249 4.269 ( 0.242 0.000 1.225) 1.249 4.318 ( 0.079 0.000 -0.762) 0.767 4.318 ( 0.079 0.000 0.762) 0.767 4.351 ( 0.149 0.000 -0.411) 0.437 4.351 ( 0.149 0.000 0.411) 0.437 4.740 ( -0.010 -0.000 -10.699) 10.699 4.740 ( -0.010 -0.000 10.699) 10.699 4.777 ( -1.132 -0.000 -0.173) 1.145 4.777 ( -1.132 -0.000 0.173) 1.145 4.825 ( -0.052 -0.000 -2.545) 2.546 4.825 ( -0.052 -0.000 2.545) 2.546 4.916 ( 0.080 0.000 -1.358) 1.360 4.916 ( 0.080 0.000 1.358) 1.360 4.923 ( -0.017 -0.000 -1.369) 1.369 4.923 ( -0.017 -0.000 1.369) 1.369 5.169 ( -0.002 -0.000 -0.892) 0.892 5.169 ( -0.002 -0.000 0.892) 0.892 5.286 ( 0.006 0.000 -0.161) 0.161 5.286 ( 0.006 0.000 0.161) 0.161 5.291 ( -0.067 -0.000 -0.080) 0.104 5.291 ( -0.067 -0.000 0.080) 0.104 5.541 ( 0.004 0.000 -0.828) 0.828 5.541 ( 0.004 0.000 0.828) 0.828 5.689 ( 0.031 0.000 -1.830) 1.830 5.689 ( 0.031 0.000 1.830) 1.830 5.924 ( -0.074 -0.000 -5.256) 5.257 5.924 ( -0.074 -0.000 5.256) 5.257 6.073 ( 0.056 0.000 -1.928) 1.929 6.073 ( 0.056 0.000 1.928) 1.929 6.102 ( -0.190 -0.000 -2.326) 2.333 6.102 ( -0.190 -0.000 2.326) 2.333 6.172 ( 0.061 0.000 -1.464) 1.466 6.172 ( 0.061 0.000 1.464) 1.466 6.293 ( 0.017 0.000 -0.994) 0.994 6.293 ( 0.017 0.000 0.994) 0.994 6.306 ( -0.017 -0.000 -0.947) 0.948 6.306 ( -0.017 -0.000 0.947) 0.948 6.312 ( 0.019 0.000 -0.053) 0.056 6.312 ( 0.019 0.000 0.053) 0.056 6.479 ( 1.589 0.000 -0.887) 1.820 6.479 ( 1.589 0.000 0.887) 1.820 6.648 ( -0.787 -0.000 -1.898) 2.055 6.648 ( -0.787 -0.000 1.898) 2.055 7.599 ( -0.124 -0.000 -1.077) 1.084 7.599 ( -0.124 -0.000 1.077) 1.084 7.606 ( 0.066 0.000 -1.283) 1.284 7.606 ( 0.066 0.000 1.283) 1.284 7.637 ( -0.200 -0.000 -1.682) 1.694 7.637 ( -0.200 -0.000 1.682) 1.694 7.783 ( 0.005 0.000 -1.516) 1.516 7.783 ( 0.005 0.000 1.516) 1.516 7.808 ( 0.413 0.000 -1.410) 1.470 7.808 ( 0.413 0.000 1.410) 1.470 7.929 ( -0.503 -0.000 -0.519) 0.722 7.929 ( -0.503 -0.000 0.519) 0.722 8.017 ( 0.265 0.000 -0.543) 0.604 8.017 ( 0.265 0.000 0.543) 0.604 ======================= Grid point 76 (27/27) ======================= q-point: (-0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 0.000 -1.587 -1.819) 2.414 0.495 ( 0.000 -1.587 1.819) 2.414 0.687 ( -0.000 4.611 -6.546) 8.007 0.687 ( -0.000 4.611 6.546) 8.007 0.701 ( -0.000 7.825 -11.528) 13.933 0.701 ( -0.000 7.825 11.528) 13.933 0.909 ( 0.000 -3.321 -3.752) 5.010 0.909 ( 0.000 -3.321 3.752) 5.010 0.996 ( 0.000 -7.171 -8.779) 11.335 0.996 ( 0.000 -7.171 8.779) 11.335 1.348 ( -0.000 3.721 -2.346) 4.399 1.348 ( -0.000 3.721 2.346) 4.399 1.599 ( 0.000 -1.510 -3.533) 3.842 1.599 ( 0.000 -1.510 3.533) 3.842 1.731 ( 0.000 -0.206 -1.910) 1.921 1.731 ( 0.000 -0.206 1.910) 1.921 1.804 ( -0.000 1.318 -0.236) 1.339 1.804 ( -0.000 1.318 0.236) 1.339 1.896 ( 0.000 -0.224 -0.588) 0.629 1.896 ( 0.000 -0.224 0.588) 0.629 2.257 ( -0.000 0.606 -1.690) 1.796 2.257 ( -0.000 0.606 1.690) 1.796 2.391 ( 0.000 -0.719 -1.248) 1.441 2.391 ( 0.000 -0.719 1.248) 1.441 2.973 ( 0.000 -3.750 -1.703) 4.118 2.973 ( 0.000 -3.750 1.703) 4.118 3.039 ( 0.000 -1.836 -2.753) 3.309 3.039 ( 0.000 -1.836 2.753) 3.309 3.245 ( -0.000 0.113 -2.708) 2.711 3.245 ( -0.000 0.113 2.708) 2.711 3.286 ( -0.000 3.034 -2.376) 3.853 3.286 ( -0.000 3.034 2.376) 3.853 3.357 ( -0.000 1.545 -0.968) 1.823 3.357 ( -0.000 1.545 0.968) 1.823 3.555 ( 0.000 -0.057 -0.802) 0.804 3.555 ( 0.000 -0.057 0.802) 0.804 3.586 ( 0.000 -0.915 -0.914) 1.293 3.586 ( 0.000 -0.915 0.914) 1.293 3.611 ( -0.000 1.098 -0.378) 1.161 3.611 ( -0.000 1.098 0.378) 1.161 3.632 ( 0.000 -0.082 -2.974) 2.975 3.632 ( 0.000 -0.082 2.974) 2.975 3.658 ( 0.000 -0.875 -0.257) 0.912 3.658 ( 0.000 -0.875 0.257) 0.912 3.686 ( 0.000 -0.129 -0.510) 0.526 3.686 ( 0.000 -0.129 0.510) 0.526 3.817 ( -0.000 0.028 -3.492) 3.492 3.817 ( -0.000 0.028 3.492) 3.492 4.234 ( -0.000 0.076 -1.579) 1.581 4.234 ( -0.000 0.076 1.579) 1.581 4.271 ( -0.000 0.019 -1.085) 1.085 4.271 ( -0.000 0.019 1.085) 1.085 4.303 ( -0.000 1.223 -0.587) 1.357 4.303 ( -0.000 1.223 0.587) 1.357 4.366 ( 0.000 -1.027 -0.387) 1.098 4.366 ( 0.000 -1.027 0.387) 1.098 4.748 ( 0.000 -0.775 -9.174) 9.207 4.748 ( 0.000 -0.775 9.174) 9.207 4.769 ( 0.000 -0.117 -0.168) 0.205 4.769 ( 0.000 -0.117 0.168) 0.205 4.825 ( -0.000 0.003 -2.066) 2.066 4.825 ( -0.000 0.003 2.066) 2.066 4.900 ( -0.000 1.000 -1.243) 1.595 4.900 ( -0.000 1.000 1.243) 1.595 4.937 ( 0.000 -0.829 -1.202) 1.460 4.937 ( 0.000 -0.829 1.202) 1.460 5.150 ( -0.000 1.967 -1.167) 2.287 5.150 ( -0.000 1.967 1.167) 2.287 5.285 ( -0.000 0.074 -0.186) 0.200 5.285 ( -0.000 0.074 0.186) 0.200 5.291 ( 0.000 -0.060 -0.061) 0.086 5.291 ( 0.000 -0.060 0.061) 0.086 5.541 ( -0.000 0.044 -0.656) 0.657 5.541 ( -0.000 0.044 0.656) 0.657 5.689 ( -0.000 0.041 -1.455) 1.456 5.689 ( -0.000 0.041 1.455) 1.456 5.946 ( 0.000 -2.461 -4.481) 5.113 5.946 ( 0.000 -2.461 4.481) 5.113 6.071 ( -0.000 0.211 -1.881) 1.893 6.071 ( -0.000 0.211 1.881) 1.893 6.101 ( 0.000 -0.118 -2.124) 2.128 6.101 ( 0.000 -0.118 2.124) 2.128 6.164 ( -0.000 1.002 -1.121) 1.504 6.164 ( -0.000 1.002 1.121) 1.504 6.293 ( -0.000 0.013 -0.803) 0.803 6.293 ( -0.000 0.013 0.803) 0.803 6.300 ( -0.000 0.448 -1.164) 1.247 6.300 ( -0.000 0.448 1.164) 1.247 6.321 ( 0.000 -0.714 -0.678) 0.985 6.321 ( 0.000 -0.714 0.678) 0.985 6.483 ( -0.000 0.923 -0.560) 1.080 6.483 ( -0.000 0.923 0.560) 1.080 6.638 ( -0.000 0.427 -1.506) 1.566 6.638 ( -0.000 0.427 1.506) 1.566 7.593 ( -0.000 0.380 -1.462) 1.511 7.593 ( -0.000 0.380 1.462) 1.511 7.613 ( 0.000 -0.483 -1.475) 1.552 7.613 ( 0.000 -0.483 1.475) 1.552 7.640 ( 0.000 -0.540 -1.621) 1.709 7.640 ( 0.000 -0.540 1.621) 1.709 7.774 ( -0.000 0.969 -1.677) 1.937 7.774 ( -0.000 0.969 1.677) 1.937 7.815 ( 0.000 -0.296 -1.140) 1.178 7.815 ( 0.000 -0.296 1.140) 1.178 7.929 ( 0.000 -0.382 -0.584) 0.698 7.929 ( 0.000 -0.382 0.584) 0.698 8.016 ( -0.000 0.388 -0.339) 0.515 8.016 ( -0.000 0.388 0.339) 0.515 =================== 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 3/10800 10.0 6.409 25.400 22.066 0.000 0.000 -0.000 3/10800 20.0 2.407 12.329 11.329 0.000 0.000 -0.000 3/10800 30.0 1.472 7.883 7.332 0.000 0.000 -0.000 3/10800 40.0 1.062 5.753 5.390 0.000 0.000 -0.000 3/10800 50.0 0.832 4.527 4.266 0.000 0.000 -0.000 3/10800 60.0 0.685 3.735 3.538 0.000 0.000 -0.000 3/10800 70.0 0.583 3.182 3.027 0.000 0.000 -0.000 3/10800 80.0 0.508 2.774 2.648 0.000 0.000 -0.000 3/10800 90.0 0.451 2.460 2.355 0.000 0.000 -0.000 3/10800 100.0 0.405 2.211 2.122 0.000 0.000 -0.000 3/10800 110.0 0.368 2.009 1.931 0.000 0.000 -0.000 3/10800 120.0 0.338 1.841 1.773 0.000 0.000 -0.000 3/10800 130.0 0.312 1.700 1.639 0.000 0.000 -0.000 3/10800 140.0 0.290 1.579 1.523 0.000 0.000 -0.000 3/10800 150.0 0.271 1.474 1.424 0.000 0.000 -0.000 3/10800 160.0 0.254 1.382 1.336 0.000 0.000 -0.000 3/10800 170.0 0.239 1.302 1.259 0.000 0.000 -0.000 3/10800 180.0 0.226 1.230 1.190 0.000 0.000 -0.000 3/10800 190.0 0.214 1.166 1.128 0.000 0.000 -0.000 3/10800 200.0 0.204 1.108 1.073 0.000 0.000 -0.000 3/10800 210.0 0.194 1.056 1.023 0.000 0.000 -0.000 3/10800 220.0 0.185 1.008 0.977 0.000 0.000 -0.000 3/10800 230.0 0.177 0.965 0.935 0.000 0.000 -0.000 3/10800 240.0 0.170 0.925 0.897 0.000 0.000 -0.000 3/10800 250.0 0.163 0.888 0.861 0.000 0.000 -0.000 3/10800 260.0 0.157 0.854 0.829 0.000 0.000 -0.000 3/10800 270.0 0.151 0.823 0.798 0.000 0.000 -0.000 3/10800 280.0 0.146 0.794 0.770 0.000 0.000 -0.000 3/10800 290.0 0.141 0.767 0.744 0.000 0.000 -0.000 3/10800 300.0 0.136 0.741 0.720 0.000 0.000 -0.000 3/10800 310.0 0.132 0.718 0.697 0.000 0.000 -0.000 3/10800 320.0 0.128 0.696 0.675 0.000 0.000 -0.000 3/10800 330.0 0.124 0.675 0.655 0.000 0.000 -0.000 3/10800 340.0 0.120 0.655 0.636 0.000 0.000 -0.000 3/10800 350.0 0.117 0.636 0.618 0.000 0.000 -0.000 3/10800 360.0 0.114 0.619 0.601 0.000 0.000 -0.000 3/10800 370.0 0.111 0.602 0.585 0.000 0.000 -0.000 3/10800 380.0 0.108 0.587 0.570 0.000 0.000 -0.000 3/10800 390.0 0.105 0.572 0.555 0.000 0.000 -0.000 3/10800 400.0 0.103 0.558 0.542 0.000 0.000 -0.000 3/10800 410.0 0.100 0.544 0.529 0.000 0.000 -0.000 3/10800 420.0 0.098 0.531 0.516 0.000 0.000 -0.000 3/10800 430.0 0.095 0.519 0.504 0.000 0.000 -0.000 3/10800 440.0 0.093 0.507 0.493 0.000 0.000 -0.000 3/10800 450.0 0.091 0.496 0.482 0.000 0.000 -0.000 3/10800 460.0 0.089 0.485 0.472 0.000 0.000 -0.000 3/10800 470.0 0.087 0.475 0.462 0.000 0.000 -0.000 3/10800 480.0 0.086 0.465 0.452 0.000 0.000 -0.000 3/10800 490.0 0.084 0.456 0.443 0.000 0.000 -0.000 3/10800 500.0 0.082 0.447 0.434 0.000 0.000 -0.000 3/10800 510.0 0.081 0.438 0.426 0.000 0.000 -0.000 3/10800 520.0 0.079 0.430 0.418 0.000 0.000 -0.000 3/10800 530.0 0.078 0.422 0.410 0.000 0.000 -0.000 3/10800 540.0 0.076 0.414 0.402 0.000 0.000 -0.000 3/10800 550.0 0.075 0.407 0.395 0.000 0.000 -0.000 3/10800 560.0 0.073 0.399 0.388 0.000 0.000 -0.000 3/10800 570.0 0.072 0.392 0.381 0.000 0.000 -0.000 3/10800 580.0 0.071 0.386 0.375 0.000 0.000 -0.000 3/10800 590.0 0.070 0.379 0.368 0.000 0.000 -0.000 3/10800 600.0 0.069 0.373 0.362 0.000 0.000 -0.000 3/10800 610.0 0.067 0.367 0.357 0.000 0.000 -0.000 3/10800 620.0 0.066 0.361 0.351 0.000 0.000 -0.000 3/10800 630.0 0.065 0.355 0.345 0.000 0.000 -0.000 3/10800 640.0 0.064 0.350 0.340 0.000 0.000 -0.000 3/10800 650.0 0.063 0.344 0.335 0.000 0.000 -0.000 3/10800 660.0 0.062 0.339 0.330 0.000 0.000 -0.000 3/10800 670.0 0.061 0.334 0.325 0.000 0.000 -0.000 3/10800 680.0 0.061 0.329 0.320 0.000 0.000 -0.000 3/10800 690.0 0.060 0.325 0.315 0.000 0.000 -0.000 3/10800 700.0 0.059 0.320 0.311 0.000 0.000 -0.000 3/10800 710.0 0.058 0.315 0.307 0.000 0.000 -0.000 3/10800 720.0 0.057 0.311 0.302 0.000 0.000 -0.000 3/10800 730.0 0.056 0.307 0.298 0.000 0.000 -0.000 3/10800 740.0 0.056 0.303 0.294 0.000 0.000 -0.000 3/10800 750.0 0.055 0.299 0.290 0.000 0.000 -0.000 3/10800 760.0 0.054 0.295 0.287 0.000 0.000 -0.000 3/10800 770.0 0.054 0.291 0.283 0.000 0.000 -0.000 3/10800 780.0 0.053 0.287 0.279 0.000 0.000 -0.000 3/10800 790.0 0.052 0.284 0.276 0.000 0.000 -0.000 3/10800 800.0 0.052 0.280 0.272 0.000 0.000 -0.000 3/10800 810.0 0.051 0.277 0.269 0.000 0.000 -0.000 3/10800 820.0 0.050 0.273 0.266 0.000 0.000 -0.000 3/10800 830.0 0.050 0.270 0.263 0.000 0.000 -0.000 3/10800 840.0 0.049 0.267 0.259 0.000 0.000 -0.000 3/10800 850.0 0.049 0.264 0.256 0.000 0.000 -0.000 3/10800 860.0 0.048 0.261 0.253 0.000 0.000 -0.000 3/10800 870.0 0.047 0.258 0.251 0.000 0.000 -0.000 3/10800 880.0 0.047 0.255 0.248 0.000 0.000 -0.000 3/10800 890.0 0.046 0.252 0.245 0.000 0.000 -0.000 3/10800 900.0 0.046 0.249 0.242 0.000 0.000 -0.000 3/10800 910.0 0.045 0.246 0.240 0.000 0.000 -0.000 3/10800 920.0 0.045 0.244 0.237 0.000 0.000 -0.000 3/10800 930.0 0.044 0.241 0.234 0.000 0.000 -0.000 3/10800 940.0 0.044 0.239 0.232 0.000 0.000 -0.000 3/10800 950.0 0.043 0.236 0.230 0.000 0.000 -0.000 3/10800 960.0 0.043 0.234 0.227 0.000 0.000 -0.000 3/10800 970.0 0.043 0.231 0.225 0.000 0.000 -0.000 3/10800 980.0 0.042 0.229 0.223 0.000 0.000 -0.000 3/10800 990.0 0.042 0.227 0.220 0.000 0.000 -0.000 3/10800 1000.0 0.041 0.224 0.218 0.000 0.000 -0.000 3/10800 Thermal conductivity related properties were written into "kappa-m554.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:18:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|