----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:22:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.557411150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.557411150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.557411150000000 Atomic positions (fractional): *1 Cl 0.62363235560375 0.22083060382375 0.09998890453266 35.453 2 Cl 0.09998890453266 0.62363235560375 0.22083060382375 35.453 3 Cl 0.22083060382375 0.09998890453266 0.62363235560375 35.453 4 Cl 0.27916939617625 0.90001109546734 0.12363235560375 35.453 5 Cl 0.59998890453266 0.87636764439625 0.77916939617625 35.453 6 Cl 0.77916939617625 0.59998890453266 0.87636764439625 35.453 7 Cl 0.40001109546733 0.37636764439625 0.72083060382375 35.453 8 Cl 0.90001109546734 0.12363235560375 0.27916939617625 35.453 9 Cl 0.72083060382375 0.40001109546733 0.37636764439625 35.453 10 Cl 0.12363235560375 0.27916939617625 0.90001109546734 35.453 11 Cl 0.37636764439625 0.72083060382375 0.40001109546733 35.453 12 Cl 0.87636764439625 0.77916939617625 0.59998890453266 35.453 13 Cl 0.37636764439625 0.77916939617625 0.90001109546734 35.453 14 Cl 0.90001109546734 0.37636764439625 0.77916939617625 35.453 15 Cl 0.77916939617625 0.90001109546734 0.37636764439625 35.453 16 Cl 0.72083060382375 0.09998890453266 0.87636764439625 35.453 17 Cl 0.40001109546733 0.12363235560375 0.22083060382375 35.453 18 Cl 0.22083060382375 0.40001109546733 0.12363235560375 35.453 19 Cl 0.59998890453266 0.62363235560375 0.27916939617625 35.453 20 Cl 0.09998890453266 0.87636764439625 0.72083060382375 35.453 21 Cl 0.27916939617625 0.59998890453266 0.62363235560375 35.453 22 Cl 0.87636764439625 0.72083060382375 0.09998890453266 35.453 23 Cl 0.62363235560375 0.27916939617625 0.59998890453266 35.453 24 Cl 0.12363235560375 0.22083060382375 0.40001109546733 35.453 *25 Cl 0.74308894479528 0.97903432504186 0.11953179359261 35.453 26 Cl 0.11953179359261 0.74308894479528 0.97903432504186 35.453 27 Cl 0.97903432504186 0.11953179359261 0.74308894479528 35.453 28 Cl 0.52096567495814 0.88046820640739 0.24308894479528 35.453 29 Cl 0.61953179359261 0.75691105520472 0.02096567495814 35.453 30 Cl 0.02096567495814 0.61953179359261 0.75691105520472 35.453 31 Cl 0.38046820640739 0.25691105520472 0.47903432504186 35.453 32 Cl 0.88046820640739 0.24308894479528 0.52096567495814 35.453 33 Cl 0.47903432504186 0.38046820640739 0.25691105520472 35.453 34 Cl 0.24308894479528 0.52096567495814 0.88046820640739 35.453 35 Cl 0.25691105520472 0.47903432504186 0.38046820640739 35.453 36 Cl 0.75691105520472 0.02096567495814 0.61953179359261 35.453 37 Cl 0.25691105520472 0.02096567495814 0.88046820640739 35.453 38 Cl 0.88046820640739 0.25691105520472 0.02096567495814 35.453 39 Cl 0.02096567495814 0.88046820640739 0.25691105520472 35.453 40 Cl 0.47903432504186 0.11953179359261 0.75691105520472 35.453 41 Cl 0.38046820640739 0.24308894479528 0.97903432504186 35.453 42 Cl 0.97903432504186 0.38046820640739 0.24308894479528 35.453 43 Cl 0.61953179359261 0.74308894479528 0.52096567495814 35.453 44 Cl 0.11953179359261 0.75691105520472 0.47903432504186 35.453 45 Cl 0.52096567495814 0.61953179359261 0.74308894479528 35.453 46 Cl 0.75691105520472 0.47903432504186 0.11953179359261 35.453 47 Cl 0.74308894479528 0.52096567495814 0.61953179359261 35.453 48 Cl 0.24308894479528 0.97903432504186 0.38046820640739 35.453 *49 Nb 0.56040796625088 0.04359265453027 0.14529049013898 92.906 50 Nb 0.14529049013898 0.56040796625088 0.04359265453027 92.906 51 Nb 0.04359265453027 0.14529049013898 0.56040796625088 92.906 52 Nb 0.45640734546973 0.85470950986102 0.06040796625088 92.906 53 Nb 0.64529049013898 0.93959203374912 0.95640734546973 92.906 54 Nb 0.95640734546973 0.64529049013898 0.93959203374912 92.906 55 Nb 0.35470950986102 0.43959203374912 0.54359265453027 92.906 56 Nb 0.85470950986102 0.06040796625088 0.45640734546973 92.906 57 Nb 0.54359265453027 0.35470950986102 0.43959203374912 92.906 58 Nb 0.06040796625088 0.45640734546973 0.85470950986102 92.906 59 Nb 0.43959203374912 0.54359265453027 0.35470950986102 92.906 60 Nb 0.93959203374912 0.95640734546973 0.64529049013898 92.906 61 Nb 0.43959203374912 0.95640734546973 0.85470950986102 92.906 62 Nb 0.85470950986102 0.43959203374912 0.95640734546973 92.906 63 Nb 0.95640734546973 0.85470950986102 0.43959203374912 92.906 64 Nb 0.54359265453027 0.14529049013898 0.93959203374912 92.906 65 Nb 0.35470950986102 0.06040796625088 0.04359265453027 92.906 66 Nb 0.04359265453027 0.35470950986102 0.06040796625088 92.906 67 Nb 0.64529049013898 0.56040796625088 0.45640734546973 92.906 68 Nb 0.14529049013898 0.93959203374912 0.54359265453027 92.906 69 Nb 0.45640734546973 0.64529049013898 0.56040796625088 92.906 70 Nb 0.93959203374912 0.54359265453027 0.14529049013898 92.906 71 Nb 0.56040796625088 0.45640734546973 0.64529049013898 92.906 72 Nb 0.06040796625088 0.04359265453027 0.35470950986102 92.906 *73 I 0.12963077371773 0.12963077371773 0.12963077371773 126.904 74 I 0.37036922628227 0.87036922628227 0.62963077371773 126.904 75 I 0.62963077371773 0.37036922628227 0.87036922628227 126.904 76 I 0.87036922628227 0.62963077371773 0.37036922628227 126.904 77 I 0.87036922628227 0.87036922628227 0.87036922628227 126.904 78 I 0.62963077371773 0.12963077371773 0.37036922628227 126.904 79 I 0.37036922628227 0.62963077371773 0.12963077371773 126.904 80 I 0.12963077371773 0.37036922628227 0.62963077371773 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.557411150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.557411150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.557411150000000 Atomic positions (fractional): *1 Cl 0.62363235560375 0.22083060382375 0.09998890453266 35.453 > 1 2 Cl 0.09998890453266 0.62363235560375 0.22083060382375 35.453 > 2 3 Cl 0.22083060382375 0.09998890453266 0.62363235560375 35.453 > 3 4 Cl 0.27916939617625 0.90001109546734 0.12363235560375 35.453 > 4 5 Cl 0.59998890453266 0.87636764439625 0.77916939617625 35.453 > 5 6 Cl 0.77916939617625 0.59998890453266 0.87636764439625 35.453 > 6 7 Cl 0.40001109546733 0.37636764439625 0.72083060382375 35.453 > 7 8 Cl 0.90001109546734 0.12363235560375 0.27916939617625 35.453 > 8 9 Cl 0.72083060382375 0.40001109546733 0.37636764439625 35.453 > 9 10 Cl 0.12363235560375 0.27916939617625 0.90001109546734 35.453 > 10 11 Cl 0.37636764439625 0.72083060382375 0.40001109546733 35.453 > 11 12 Cl 0.87636764439625 0.77916939617625 0.59998890453266 35.453 > 12 13 Cl 0.37636764439625 0.77916939617625 0.90001109546734 35.453 > 13 14 Cl 0.90001109546734 0.37636764439625 0.77916939617625 35.453 > 14 15 Cl 0.77916939617625 0.90001109546734 0.37636764439625 35.453 > 15 16 Cl 0.72083060382375 0.09998890453266 0.87636764439625 35.453 > 16 17 Cl 0.40001109546733 0.12363235560375 0.22083060382375 35.453 > 17 18 Cl 0.22083060382375 0.40001109546733 0.12363235560375 35.453 > 18 19 Cl 0.59998890453266 0.62363235560375 0.27916939617625 35.453 > 19 20 Cl 0.09998890453266 0.87636764439625 0.72083060382375 35.453 > 20 21 Cl 0.27916939617625 0.59998890453266 0.62363235560375 35.453 > 21 22 Cl 0.87636764439625 0.72083060382375 0.09998890453266 35.453 > 22 23 Cl 0.62363235560375 0.27916939617625 0.59998890453266 35.453 > 23 24 Cl 0.12363235560375 0.22083060382375 0.40001109546733 35.453 > 24 *25 Cl 0.74308894479528 0.97903432504186 0.11953179359261 35.453 > 25 26 Cl 0.11953179359261 0.74308894479528 0.97903432504186 35.453 > 26 27 Cl 0.97903432504186 0.11953179359261 0.74308894479528 35.453 > 27 28 Cl 0.52096567495814 0.88046820640739 0.24308894479528 35.453 > 28 29 Cl 0.61953179359261 0.75691105520472 0.02096567495814 35.453 > 29 30 Cl 0.02096567495814 0.61953179359261 0.75691105520472 35.453 > 30 31 Cl 0.38046820640739 0.25691105520472 0.47903432504186 35.453 > 31 32 Cl 0.88046820640739 0.24308894479528 0.52096567495814 35.453 > 32 33 Cl 0.47903432504186 0.38046820640739 0.25691105520472 35.453 > 33 34 Cl 0.24308894479528 0.52096567495814 0.88046820640739 35.453 > 34 35 Cl 0.25691105520472 0.47903432504186 0.38046820640739 35.453 > 35 36 Cl 0.75691105520472 0.02096567495814 0.61953179359261 35.453 > 36 37 Cl 0.25691105520472 0.02096567495814 0.88046820640739 35.453 > 37 38 Cl 0.88046820640739 0.25691105520472 0.02096567495814 35.453 > 38 39 Cl 0.02096567495814 0.88046820640739 0.25691105520472 35.453 > 39 40 Cl 0.47903432504186 0.11953179359261 0.75691105520472 35.453 > 40 41 Cl 0.38046820640739 0.24308894479528 0.97903432504186 35.453 > 41 42 Cl 0.97903432504186 0.38046820640739 0.24308894479528 35.453 > 42 43 Cl 0.61953179359261 0.74308894479528 0.52096567495814 35.453 > 43 44 Cl 0.11953179359261 0.75691105520472 0.47903432504186 35.453 > 44 45 Cl 0.52096567495814 0.61953179359261 0.74308894479528 35.453 > 45 46 Cl 0.75691105520472 0.47903432504186 0.11953179359261 35.453 > 46 47 Cl 0.74308894479528 0.52096567495814 0.61953179359261 35.453 > 47 48 Cl 0.24308894479528 0.97903432504186 0.38046820640739 35.453 > 48 *49 Nb 0.56040796625088 0.04359265453027 0.14529049013898 92.906 > 49 50 Nb 0.14529049013898 0.56040796625088 0.04359265453027 92.906 > 50 51 Nb 0.04359265453027 0.14529049013898 0.56040796625088 92.906 > 51 52 Nb 0.45640734546973 0.85470950986102 0.06040796625088 92.906 > 52 53 Nb 0.64529049013898 0.93959203374912 0.95640734546973 92.906 > 53 54 Nb 0.95640734546973 0.64529049013898 0.93959203374912 92.906 > 54 55 Nb 0.35470950986102 0.43959203374912 0.54359265453027 92.906 > 55 56 Nb 0.85470950986102 0.06040796625088 0.45640734546973 92.906 > 56 57 Nb 0.54359265453027 0.35470950986102 0.43959203374912 92.906 > 57 58 Nb 0.06040796625088 0.45640734546973 0.85470950986102 92.906 > 58 59 Nb 0.43959203374912 0.54359265453027 0.35470950986102 92.906 > 59 60 Nb 0.93959203374912 0.95640734546973 0.64529049013898 92.906 > 60 61 Nb 0.43959203374912 0.95640734546973 0.85470950986102 92.906 > 61 62 Nb 0.85470950986102 0.43959203374912 0.95640734546973 92.906 > 62 63 Nb 0.95640734546973 0.85470950986102 0.43959203374912 92.906 > 63 64 Nb 0.54359265453027 0.14529049013898 0.93959203374912 92.906 > 64 65 Nb 0.35470950986102 0.06040796625088 0.04359265453027 92.906 > 65 66 Nb 0.04359265453027 0.35470950986102 0.06040796625088 92.906 > 66 67 Nb 0.64529049013898 0.56040796625088 0.45640734546973 92.906 > 67 68 Nb 0.14529049013898 0.93959203374912 0.54359265453027 92.906 > 68 69 Nb 0.45640734546973 0.64529049013898 0.56040796625088 92.906 > 69 70 Nb 0.93959203374912 0.54359265453027 0.14529049013898 92.906 > 70 71 Nb 0.56040796625088 0.45640734546973 0.64529049013898 92.906 > 71 72 Nb 0.06040796625088 0.04359265453027 0.35470950986102 92.906 > 72 *73 I 0.12963077371773 0.12963077371773 0.12963077371773 126.904 > 73 74 I 0.37036922628227 0.87036922628227 0.62963077371773 126.904 > 74 75 I 0.62963077371773 0.37036922628227 0.87036922628227 126.904 > 75 76 I 0.87036922628227 0.62963077371773 0.37036922628227 126.904 > 76 77 I 0.87036922628227 0.87036922628227 0.87036922628227 126.904 > 77 78 I 0.62963077371773 0.12963077371773 0.37036922628227 126.904 > 78 79 I 0.37036922628227 0.62963077371773 0.12963077371773 126.904 > 79 80 I 0.12963077371773 0.37036922628227 0.62963077371773 126.904 > 80 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.557411150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.557411150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.557411150000000 Atomic positions (fractional): *1 Cl 0.62363235560375 0.22083060382375 0.09998890453266 35.453 > 1 2 Cl 0.09998890453266 0.62363235560375 0.22083060382375 35.453 > 2 3 Cl 0.22083060382375 0.09998890453266 0.62363235560375 35.453 > 3 4 Cl 0.27916939617625 0.90001109546734 0.12363235560375 35.453 > 4 5 Cl 0.59998890453266 0.87636764439625 0.77916939617625 35.453 > 5 6 Cl 0.77916939617625 0.59998890453266 0.87636764439625 35.453 > 6 7 Cl 0.40001109546733 0.37636764439625 0.72083060382375 35.453 > 7 8 Cl 0.90001109546734 0.12363235560375 0.27916939617625 35.453 > 8 9 Cl 0.72083060382375 0.40001109546733 0.37636764439625 35.453 > 9 10 Cl 0.12363235560375 0.27916939617625 0.90001109546734 35.453 > 10 11 Cl 0.37636764439625 0.72083060382375 0.40001109546733 35.453 > 11 12 Cl 0.87636764439625 0.77916939617625 0.59998890453266 35.453 > 12 13 Cl 0.37636764439625 0.77916939617625 0.90001109546734 35.453 > 13 14 Cl 0.90001109546734 0.37636764439625 0.77916939617625 35.453 > 14 15 Cl 0.77916939617625 0.90001109546734 0.37636764439625 35.453 > 15 16 Cl 0.72083060382375 0.09998890453266 0.87636764439625 35.453 > 16 17 Cl 0.40001109546733 0.12363235560375 0.22083060382375 35.453 > 17 18 Cl 0.22083060382375 0.40001109546733 0.12363235560375 35.453 > 18 19 Cl 0.59998890453266 0.62363235560375 0.27916939617625 35.453 > 19 20 Cl 0.09998890453266 0.87636764439625 0.72083060382375 35.453 > 20 21 Cl 0.27916939617625 0.59998890453266 0.62363235560375 35.453 > 21 22 Cl 0.87636764439625 0.72083060382375 0.09998890453266 35.453 > 22 23 Cl 0.62363235560375 0.27916939617625 0.59998890453266 35.453 > 23 24 Cl 0.12363235560375 0.22083060382375 0.40001109546733 35.453 > 24 *25 Cl 0.74308894479528 0.97903432504186 0.11953179359261 35.453 > 25 26 Cl 0.11953179359261 0.74308894479528 0.97903432504186 35.453 > 26 27 Cl 0.97903432504186 0.11953179359261 0.74308894479528 35.453 > 27 28 Cl 0.52096567495814 0.88046820640739 0.24308894479528 35.453 > 28 29 Cl 0.61953179359261 0.75691105520472 0.02096567495814 35.453 > 29 30 Cl 0.02096567495814 0.61953179359261 0.75691105520472 35.453 > 30 31 Cl 0.38046820640739 0.25691105520472 0.47903432504186 35.453 > 31 32 Cl 0.88046820640739 0.24308894479528 0.52096567495814 35.453 > 32 33 Cl 0.47903432504186 0.38046820640739 0.25691105520472 35.453 > 33 34 Cl 0.24308894479528 0.52096567495814 0.88046820640739 35.453 > 34 35 Cl 0.25691105520472 0.47903432504186 0.38046820640739 35.453 > 35 36 Cl 0.75691105520472 0.02096567495814 0.61953179359261 35.453 > 36 37 Cl 0.25691105520472 0.02096567495814 0.88046820640739 35.453 > 37 38 Cl 0.88046820640739 0.25691105520472 0.02096567495814 35.453 > 38 39 Cl 0.02096567495814 0.88046820640739 0.25691105520472 35.453 > 39 40 Cl 0.47903432504186 0.11953179359261 0.75691105520472 35.453 > 40 41 Cl 0.38046820640739 0.24308894479528 0.97903432504186 35.453 > 41 42 Cl 0.97903432504186 0.38046820640739 0.24308894479528 35.453 > 42 43 Cl 0.61953179359261 0.74308894479528 0.52096567495814 35.453 > 43 44 Cl 0.11953179359261 0.75691105520472 0.47903432504186 35.453 > 44 45 Cl 0.52096567495814 0.61953179359261 0.74308894479528 35.453 > 45 46 Cl 0.75691105520472 0.47903432504186 0.11953179359261 35.453 > 46 47 Cl 0.74308894479528 0.52096567495814 0.61953179359261 35.453 > 47 48 Cl 0.24308894479528 0.97903432504186 0.38046820640739 35.453 > 48 *49 Nb 0.56040796625088 0.04359265453027 0.14529049013898 92.906 > 49 50 Nb 0.14529049013898 0.56040796625088 0.04359265453027 92.906 > 50 51 Nb 0.04359265453027 0.14529049013898 0.56040796625088 92.906 > 51 52 Nb 0.45640734546973 0.85470950986102 0.06040796625088 92.906 > 52 53 Nb 0.64529049013898 0.93959203374912 0.95640734546973 92.906 > 53 54 Nb 0.95640734546973 0.64529049013898 0.93959203374912 92.906 > 54 55 Nb 0.35470950986102 0.43959203374912 0.54359265453027 92.906 > 55 56 Nb 0.85470950986102 0.06040796625088 0.45640734546973 92.906 > 56 57 Nb 0.54359265453027 0.35470950986102 0.43959203374912 92.906 > 57 58 Nb 0.06040796625088 0.45640734546973 0.85470950986102 92.906 > 58 59 Nb 0.43959203374912 0.54359265453027 0.35470950986102 92.906 > 59 60 Nb 0.93959203374912 0.95640734546973 0.64529049013898 92.906 > 60 61 Nb 0.43959203374912 0.95640734546973 0.85470950986102 92.906 > 61 62 Nb 0.85470950986102 0.43959203374912 0.95640734546973 92.906 > 62 63 Nb 0.95640734546973 0.85470950986102 0.43959203374912 92.906 > 63 64 Nb 0.54359265453027 0.14529049013898 0.93959203374912 92.906 > 64 65 Nb 0.35470950986102 0.06040796625088 0.04359265453027 92.906 > 65 66 Nb 0.04359265453027 0.35470950986102 0.06040796625088 92.906 > 66 67 Nb 0.64529049013898 0.56040796625088 0.45640734546973 92.906 > 67 68 Nb 0.14529049013898 0.93959203374912 0.54359265453027 92.906 > 68 69 Nb 0.45640734546973 0.64529049013898 0.56040796625088 92.906 > 69 70 Nb 0.93959203374912 0.54359265453027 0.14529049013898 92.906 > 70 71 Nb 0.56040796625088 0.45640734546973 0.64529049013898 92.906 > 71 72 Nb 0.06040796625088 0.04359265453027 0.35470950986102 92.906 > 72 *73 I 0.12963077371773 0.12963077371773 0.12963077371773 126.904 > 73 74 I 0.37036922628227 0.87036922628227 0.62963077371773 126.904 > 74 75 I 0.62963077371773 0.37036922628227 0.87036922628227 126.904 > 75 76 I 0.87036922628227 0.62963077371773 0.37036922628227 126.904 > 76 77 I 0.87036922628227 0.87036922628227 0.87036922628227 126.904 > 77 78 I 0.62963077371773 0.12963077371773 0.37036922628227 126.904 > 78 79 I 0.37036922628227 0.62963077371773 0.12963077371773 126.904 > 79 80 I 0.12963077371773 0.37036922628227 0.62963077371773 126.904 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8734667 0.0000000 0.0000000 0.0000000 5.8734667 0.0000000 0.0000000 0.0000000 5.8734667 -------------------------- Born effective charges -------------------------- 1 Cl -0.4948153 -0.5679894 -0.3095541 -0.6209019 -1.3494084 -0.3413479 -0.1944344 -0.2105173 -0.6234258 2 Cl -0.6234258 -0.1944344 -0.2105173 -0.3095541 -0.4948153 -0.5679894 -0.3413479 -0.6209019 -1.3494084 3 Cl -1.3494084 -0.3413479 -0.6209019 -0.2105173 -0.6234258 -0.1944344 -0.5679894 -0.3095541 -0.4948153 4 Cl -1.3494084 -0.3413479 0.6209019 -0.2105173 -0.6234258 0.1944344 0.5679894 0.3095541 -0.4948153 5 Cl -0.6234258 0.1944344 0.2105173 0.3095541 -0.4948153 -0.5679894 0.3413479 -0.6209019 -1.3494084 6 Cl -1.3494084 0.3413479 -0.6209019 0.2105173 -0.6234258 0.1944344 -0.5679894 0.3095541 -0.4948153 7 Cl -0.6234258 -0.1944344 0.2105173 -0.3095541 -0.4948153 0.5679894 0.3413479 0.6209019 -1.3494084 8 Cl -0.6234258 0.1944344 -0.2105173 0.3095541 -0.4948153 0.5679894 -0.3413479 0.6209019 -1.3494084 9 Cl -1.3494084 0.3413479 0.6209019 0.2105173 -0.6234258 -0.1944344 0.5679894 -0.3095541 -0.4948153 10 Cl -0.4948153 0.5679894 0.3095541 0.6209019 -1.3494084 -0.3413479 0.1944344 -0.2105173 -0.6234258 11 Cl -0.4948153 0.5679894 -0.3095541 0.6209019 -1.3494084 0.3413479 -0.1944344 0.2105173 -0.6234258 12 Cl -0.4948153 -0.5679894 0.3095541 -0.6209019 -1.3494084 0.3413479 0.1944344 0.2105173 -0.6234258 13 Cl -0.4948153 -0.5679894 -0.3095541 -0.6209019 -1.3494084 -0.3413479 -0.1944344 -0.2105173 -0.6234258 14 Cl -0.6234258 -0.1944344 -0.2105173 -0.3095541 -0.4948153 -0.5679894 -0.3413479 -0.6209019 -1.3494084 15 Cl -1.3494084 -0.3413479 -0.6209019 -0.2105173 -0.6234258 -0.1944344 -0.5679894 -0.3095541 -0.4948153 16 Cl -1.3494084 -0.3413479 0.6209019 -0.2105173 -0.6234258 0.1944344 0.5679894 0.3095541 -0.4948153 17 Cl -0.6234258 0.1944344 0.2105173 0.3095541 -0.4948153 -0.5679894 0.3413479 -0.6209019 -1.3494084 18 Cl -1.3494084 0.3413479 -0.6209019 0.2105173 -0.6234258 0.1944344 -0.5679894 0.3095541 -0.4948153 19 Cl -0.6234258 -0.1944344 0.2105173 -0.3095541 -0.4948153 0.5679894 0.3413479 0.6209019 -1.3494084 20 Cl -0.6234258 0.1944344 -0.2105173 0.3095541 -0.4948153 0.5679894 -0.3413479 0.6209019 -1.3494084 21 Cl -1.3494084 0.3413479 0.6209019 0.2105173 -0.6234258 -0.1944344 0.5679894 -0.3095541 -0.4948153 22 Cl -0.4948153 0.5679894 0.3095541 0.6209019 -1.3494084 -0.3413479 0.1944344 -0.2105173 -0.6234258 23 Cl -0.4948153 0.5679894 -0.3095541 0.6209019 -1.3494084 0.3413479 -0.1944344 0.2105173 -0.6234258 24 Cl -0.4948153 -0.5679894 0.3095541 -0.6209019 -1.3494084 0.3413479 0.1944344 0.2105173 -0.6234258 25 Cl -1.3737557 0.1471140 -0.4847070 0.1135933 -0.2317183 -0.0604838 -0.4731399 -0.0395304 -0.6264330 26 Cl -0.6264330 -0.4731399 -0.0395304 -0.4847070 -1.3737557 0.1471140 -0.0604838 0.1135933 -0.2317183 27 Cl -0.2317183 -0.0604838 0.1135933 -0.0395304 -0.6264330 -0.4731399 0.1471140 -0.4847070 -1.3737557 28 Cl -0.2317183 -0.0604838 -0.1135933 -0.0395304 -0.6264330 0.4731399 -0.1471140 0.4847070 -1.3737557 29 Cl -0.6264330 0.4731399 0.0395304 0.4847070 -1.3737557 0.1471140 0.0604838 0.1135933 -0.2317183 30 Cl -0.2317183 0.0604838 0.1135933 0.0395304 -0.6264330 0.4731399 0.1471140 0.4847070 -1.3737557 31 Cl -0.6264330 -0.4731399 0.0395304 -0.4847070 -1.3737557 -0.1471140 0.0604838 -0.1135933 -0.2317183 32 Cl -0.6264330 0.4731399 -0.0395304 0.4847070 -1.3737557 -0.1471140 -0.0604838 -0.1135933 -0.2317183 33 Cl -0.2317183 0.0604838 -0.1135933 0.0395304 -0.6264330 -0.4731399 -0.1471140 -0.4847070 -1.3737557 34 Cl -1.3737557 -0.1471140 0.4847070 -0.1135933 -0.2317183 -0.0604838 0.4731399 -0.0395304 -0.6264330 35 Cl -1.3737557 -0.1471140 -0.4847070 -0.1135933 -0.2317183 0.0604838 -0.4731399 0.0395304 -0.6264330 36 Cl -1.3737557 0.1471140 0.4847070 0.1135933 -0.2317183 0.0604838 0.4731399 0.0395304 -0.6264330 37 Cl -1.3737557 0.1471140 -0.4847070 0.1135933 -0.2317183 -0.0604838 -0.4731399 -0.0395304 -0.6264330 38 Cl -0.6264330 -0.4731399 -0.0395304 -0.4847070 -1.3737557 0.1471140 -0.0604838 0.1135933 -0.2317183 39 Cl -0.2317183 -0.0604838 0.1135933 -0.0395304 -0.6264330 -0.4731399 0.1471140 -0.4847070 -1.3737557 40 Cl -0.2317183 -0.0604838 -0.1135933 -0.0395304 -0.6264330 0.4731399 -0.1471140 0.4847070 -1.3737557 41 Cl -0.6264330 0.4731399 0.0395304 0.4847070 -1.3737557 0.1471140 0.0604838 0.1135933 -0.2317183 42 Cl -0.2317183 0.0604838 0.1135933 0.0395304 -0.6264330 0.4731399 0.1471140 0.4847070 -1.3737557 43 Cl -0.6264330 -0.4731399 0.0395304 -0.4847070 -1.3737557 -0.1471140 0.0604838 -0.1135933 -0.2317183 44 Cl -0.6264330 0.4731399 -0.0395304 0.4847070 -1.3737557 -0.1471140 -0.0604838 -0.1135933 -0.2317183 45 Cl -0.2317183 0.0604838 -0.1135933 0.0395304 -0.6264330 -0.4731399 -0.1471140 -0.4847070 -1.3737557 46 Cl -1.3737557 -0.1471140 0.4847070 -0.1135933 -0.2317183 -0.0604838 0.4731399 -0.0395304 -0.6264330 47 Cl -1.3737557 -0.1471140 -0.4847070 -0.1135933 -0.2317183 0.0604838 -0.4731399 0.0395304 -0.6264330 48 Cl -1.3737557 0.1471140 0.4847070 0.1135933 -0.2317183 0.0604838 0.4731399 0.0395304 -0.6264330 49 Nb 1.4315298 0.3115576 0.4793839 0.3483654 1.7066806 0.6909215 0.3296413 0.3869015 2.5291919 50 Nb 2.5291919 0.3296413 0.3869015 0.4793839 1.4315298 0.3115576 0.6909215 0.3483654 1.7066806 51 Nb 1.7066806 0.6909215 0.3483654 0.3869015 2.5291919 0.3296413 0.3115576 0.4793839 1.4315298 52 Nb 1.7066806 0.6909215 -0.3483654 0.3869015 2.5291919 -0.3296413 -0.3115576 -0.4793839 1.4315298 53 Nb 2.5291919 -0.3296413 -0.3869015 -0.4793839 1.4315298 0.3115576 -0.6909215 0.3483654 1.7066806 54 Nb 1.7066806 -0.6909215 0.3483654 -0.3869015 2.5291919 -0.3296413 0.3115576 -0.4793839 1.4315298 55 Nb 2.5291919 0.3296413 -0.3869015 0.4793839 1.4315298 -0.3115576 -0.6909215 -0.3483654 1.7066806 56 Nb 2.5291919 -0.3296413 0.3869015 -0.4793839 1.4315298 -0.3115576 0.6909215 -0.3483654 1.7066806 57 Nb 1.7066806 -0.6909215 -0.3483654 -0.3869015 2.5291919 0.3296413 -0.3115576 0.4793839 1.4315298 58 Nb 1.4315298 -0.3115576 -0.4793839 -0.3483654 1.7066806 0.6909215 -0.3296413 0.3869015 2.5291919 59 Nb 1.4315298 -0.3115576 0.4793839 -0.3483654 1.7066806 -0.6909215 0.3296413 -0.3869015 2.5291919 60 Nb 1.4315298 0.3115576 -0.4793839 0.3483654 1.7066806 -0.6909215 -0.3296413 -0.3869015 2.5291919 61 Nb 1.4315298 0.3115576 0.4793839 0.3483654 1.7066806 0.6909215 0.3296413 0.3869015 2.5291919 62 Nb 2.5291919 0.3296413 0.3869015 0.4793839 1.4315298 0.3115576 0.6909215 0.3483654 1.7066806 63 Nb 1.7066806 0.6909215 0.3483654 0.3869015 2.5291919 0.3296413 0.3115576 0.4793839 1.4315298 64 Nb 1.7066806 0.6909215 -0.3483654 0.3869015 2.5291919 -0.3296413 -0.3115576 -0.4793839 1.4315298 65 Nb 2.5291919 -0.3296413 -0.3869015 -0.4793839 1.4315298 0.3115576 -0.6909215 0.3483654 1.7066806 66 Nb 1.7066806 -0.6909215 0.3483654 -0.3869015 2.5291919 -0.3296413 0.3115576 -0.4793839 1.4315298 67 Nb 2.5291919 0.3296413 -0.3869015 0.4793839 1.4315298 -0.3115576 -0.6909215 -0.3483654 1.7066806 68 Nb 2.5291919 -0.3296413 0.3869015 -0.4793839 1.4315298 -0.3115576 0.6909215 -0.3483654 1.7066806 69 Nb 1.7066806 -0.6909215 -0.3483654 -0.3869015 2.5291919 0.3296413 -0.3115576 0.4793839 1.4315298 70 Nb 1.4315298 -0.3115576 -0.4793839 -0.3483654 1.7066806 0.6909215 -0.3296413 0.3869015 2.5291919 71 Nb 1.4315298 -0.3115576 0.4793839 -0.3483654 1.7066806 -0.6909215 0.3296413 -0.3869015 2.5291919 72 Nb 1.4315298 0.3115576 -0.4793839 0.3483654 1.7066806 -0.6909215 -0.3296413 -0.3869015 2.5291919 73 I -0.9678458 0.5087932 0.4421459 0.4421459 -0.9678458 0.5087932 0.5087932 0.4421459 -0.9678458 74 I -0.9678458 0.5087932 -0.4421459 0.4421459 -0.9678458 -0.5087932 -0.5087932 -0.4421459 -0.9678458 75 I -0.9678458 -0.5087932 -0.4421459 -0.4421459 -0.9678458 0.5087932 -0.5087932 0.4421459 -0.9678458 76 I -0.9678458 -0.5087932 0.4421459 -0.4421459 -0.9678458 -0.5087932 0.5087932 -0.4421459 -0.9678458 77 I -0.9678458 0.5087932 0.4421459 0.4421459 -0.9678458 0.5087932 0.5087932 0.4421459 -0.9678458 78 I -0.9678458 0.5087932 -0.4421459 0.4421459 -0.9678458 -0.5087932 -0.5087932 -0.4421459 -0.9678458 79 I -0.9678458 -0.5087932 -0.4421459 -0.4421459 -0.9678458 0.5087932 -0.5087932 0.4421459 -0.9678458 80 I -0.9678458 -0.5087932 0.4421459 -0.4421459 -0.9678458 -0.5087932 0.5087932 -0.4421459 -0.9678458 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 28680/28680 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1240 Number of blocks in projector: 1240 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 440 Use standard eigh solver. Tree of FC basis block matrices: - (1240, 1210), data: False |-- (440, 430), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 16), data: (500, 36) @ (36, 16) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.084 Solver_block: 200 / 400 - Time: 1.104 Solver_block: 300 / 400 - Time: 1.102 Solver_block: 400 / 400 - Time: 1.101 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.416 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 28680/28680 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1240 Number of blocks in projector: 1240 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 440 Use standard eigh solver. Tree of FC basis block matrices: - (1240, 1210), data: False |-- (440, 430), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 16), data: (500, 36) @ (36, 16) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:22:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:22:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.557411150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.557411150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.557411150000000 Atomic positions (fractional): 1 Cl 0.62363235560375 0.22083060382375 0.09998890453266 35.453 2 Cl 0.09998890453266 0.62363235560375 0.22083060382375 35.453 3 Cl 0.22083060382375 0.09998890453266 0.62363235560375 35.453 4 Cl 0.27916939617625 0.90001109546734 0.12363235560375 35.453 5 Cl 0.59998890453266 0.87636764439625 0.77916939617625 35.453 6 Cl 0.77916939617625 0.59998890453266 0.87636764439625 35.453 7 Cl 0.40001109546733 0.37636764439625 0.72083060382375 35.453 8 Cl 0.90001109546734 0.12363235560375 0.27916939617625 35.453 9 Cl 0.72083060382375 0.40001109546733 0.37636764439625 35.453 10 Cl 0.12363235560375 0.27916939617625 0.90001109546734 35.453 11 Cl 0.37636764439625 0.72083060382375 0.40001109546733 35.453 12 Cl 0.87636764439625 0.77916939617625 0.59998890453266 35.453 13 Cl 0.37636764439625 0.77916939617625 0.90001109546734 35.453 14 Cl 0.90001109546734 0.37636764439625 0.77916939617625 35.453 15 Cl 0.77916939617625 0.90001109546734 0.37636764439625 35.453 16 Cl 0.72083060382375 0.09998890453266 0.87636764439625 35.453 17 Cl 0.40001109546733 0.12363235560375 0.22083060382375 35.453 18 Cl 0.22083060382375 0.40001109546733 0.12363235560375 35.453 19 Cl 0.59998890453266 0.62363235560375 0.27916939617625 35.453 20 Cl 0.09998890453266 0.87636764439625 0.72083060382375 35.453 21 Cl 0.27916939617625 0.59998890453266 0.62363235560375 35.453 22 Cl 0.87636764439625 0.72083060382375 0.09998890453266 35.453 23 Cl 0.62363235560375 0.27916939617625 0.59998890453266 35.453 24 Cl 0.12363235560375 0.22083060382375 0.40001109546733 35.453 25 Cl 0.74308894479528 0.97903432504186 0.11953179359261 35.453 26 Cl 0.11953179359261 0.74308894479528 0.97903432504186 35.453 27 Cl 0.97903432504186 0.11953179359261 0.74308894479528 35.453 28 Cl 0.52096567495814 0.88046820640739 0.24308894479528 35.453 29 Cl 0.61953179359261 0.75691105520472 0.02096567495814 35.453 30 Cl 0.02096567495814 0.61953179359261 0.75691105520472 35.453 31 Cl 0.38046820640739 0.25691105520472 0.47903432504186 35.453 32 Cl 0.88046820640739 0.24308894479528 0.52096567495814 35.453 33 Cl 0.47903432504186 0.38046820640739 0.25691105520472 35.453 34 Cl 0.24308894479528 0.52096567495814 0.88046820640739 35.453 35 Cl 0.25691105520472 0.47903432504186 0.38046820640739 35.453 36 Cl 0.75691105520472 0.02096567495814 0.61953179359261 35.453 37 Cl 0.25691105520472 0.02096567495814 0.88046820640739 35.453 38 Cl 0.88046820640739 0.25691105520472 0.02096567495814 35.453 39 Cl 0.02096567495814 0.88046820640739 0.25691105520472 35.453 40 Cl 0.47903432504186 0.11953179359261 0.75691105520472 35.453 41 Cl 0.38046820640739 0.24308894479528 0.97903432504186 35.453 42 Cl 0.97903432504186 0.38046820640739 0.24308894479528 35.453 43 Cl 0.61953179359261 0.74308894479528 0.52096567495814 35.453 44 Cl 0.11953179359261 0.75691105520472 0.47903432504186 35.453 45 Cl 0.52096567495814 0.61953179359261 0.74308894479528 35.453 46 Cl 0.75691105520472 0.47903432504186 0.11953179359261 35.453 47 Cl 0.74308894479528 0.52096567495814 0.61953179359261 35.453 48 Cl 0.24308894479528 0.97903432504186 0.38046820640739 35.453 49 Nb 0.56040796625088 0.04359265453027 0.14529049013898 92.906 50 Nb 0.14529049013898 0.56040796625088 0.04359265453027 92.906 51 Nb 0.04359265453027 0.14529049013898 0.56040796625088 92.906 52 Nb 0.45640734546973 0.85470950986102 0.06040796625088 92.906 53 Nb 0.64529049013898 0.93959203374912 0.95640734546973 92.906 54 Nb 0.95640734546973 0.64529049013898 0.93959203374912 92.906 55 Nb 0.35470950986102 0.43959203374912 0.54359265453027 92.906 56 Nb 0.85470950986102 0.06040796625088 0.45640734546973 92.906 57 Nb 0.54359265453027 0.35470950986102 0.43959203374912 92.906 58 Nb 0.06040796625088 0.45640734546973 0.85470950986102 92.906 59 Nb 0.43959203374912 0.54359265453027 0.35470950986102 92.906 60 Nb 0.93959203374912 0.95640734546973 0.64529049013898 92.906 61 Nb 0.43959203374912 0.95640734546973 0.85470950986102 92.906 62 Nb 0.85470950986102 0.43959203374912 0.95640734546973 92.906 63 Nb 0.95640734546973 0.85470950986102 0.43959203374912 92.906 64 Nb 0.54359265453027 0.14529049013898 0.93959203374912 92.906 65 Nb 0.35470950986102 0.06040796625088 0.04359265453027 92.906 66 Nb 0.04359265453027 0.35470950986102 0.06040796625088 92.906 67 Nb 0.64529049013898 0.56040796625088 0.45640734546973 92.906 68 Nb 0.14529049013898 0.93959203374912 0.54359265453027 92.906 69 Nb 0.45640734546973 0.64529049013898 0.56040796625088 92.906 70 Nb 0.93959203374912 0.54359265453027 0.14529049013898 92.906 71 Nb 0.56040796625088 0.45640734546973 0.64529049013898 92.906 72 Nb 0.06040796625088 0.04359265453027 0.35470950986102 92.906 73 I 0.12963077371773 0.12963077371773 0.12963077371773 126.904 74 I 0.37036922628227 0.87036922628227 0.62963077371773 126.904 75 I 0.62963077371773 0.37036922628227 0.87036922628227 126.904 76 I 0.87036922628227 0.62963077371773 0.37036922628227 126.904 77 I 0.87036922628227 0.87036922628227 0.87036922628227 126.904 78 I 0.62963077371773 0.12963077371773 0.37036922628227 126.904 79 I 0.37036922628227 0.62963077371773 0.12963077371773 126.904 80 I 0.12963077371773 0.37036922628227 0.62963077371773 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.557411150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.557411150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.557411150000000 Atomic positions (fractional): 1 Cl 0.62363235560375 0.22083060382375 0.09998890453266 35.453 > 1 2 Cl 0.09998890453266 0.62363235560375 0.22083060382375 35.453 > 2 3 Cl 0.22083060382375 0.09998890453266 0.62363235560375 35.453 > 3 4 Cl 0.27916939617625 0.90001109546734 0.12363235560375 35.453 > 4 5 Cl 0.59998890453266 0.87636764439625 0.77916939617625 35.453 > 5 6 Cl 0.77916939617625 0.59998890453266 0.87636764439625 35.453 > 6 7 Cl 0.40001109546733 0.37636764439625 0.72083060382375 35.453 > 7 8 Cl 0.90001109546734 0.12363235560375 0.27916939617625 35.453 > 8 9 Cl 0.72083060382375 0.40001109546733 0.37636764439625 35.453 > 9 10 Cl 0.12363235560375 0.27916939617625 0.90001109546734 35.453 > 10 11 Cl 0.37636764439625 0.72083060382375 0.40001109546733 35.453 > 11 12 Cl 0.87636764439625 0.77916939617625 0.59998890453266 35.453 > 12 13 Cl 0.37636764439625 0.77916939617625 0.90001109546734 35.453 > 13 14 Cl 0.90001109546734 0.37636764439625 0.77916939617625 35.453 > 14 15 Cl 0.77916939617625 0.90001109546734 0.37636764439625 35.453 > 15 16 Cl 0.72083060382375 0.09998890453266 0.87636764439625 35.453 > 16 17 Cl 0.40001109546733 0.12363235560375 0.22083060382375 35.453 > 17 18 Cl 0.22083060382375 0.40001109546733 0.12363235560375 35.453 > 18 19 Cl 0.59998890453266 0.62363235560375 0.27916939617625 35.453 > 19 20 Cl 0.09998890453266 0.87636764439625 0.72083060382375 35.453 > 20 21 Cl 0.27916939617625 0.59998890453266 0.62363235560375 35.453 > 21 22 Cl 0.87636764439625 0.72083060382375 0.09998890453266 35.453 > 22 23 Cl 0.62363235560375 0.27916939617625 0.59998890453266 35.453 > 23 24 Cl 0.12363235560375 0.22083060382375 0.40001109546733 35.453 > 24 25 Cl 0.74308894479528 0.97903432504186 0.11953179359261 35.453 > 25 26 Cl 0.11953179359261 0.74308894479528 0.97903432504186 35.453 > 26 27 Cl 0.97903432504186 0.11953179359261 0.74308894479528 35.453 > 27 28 Cl 0.52096567495814 0.88046820640739 0.24308894479528 35.453 > 28 29 Cl 0.61953179359261 0.75691105520472 0.02096567495814 35.453 > 29 30 Cl 0.02096567495814 0.61953179359261 0.75691105520472 35.453 > 30 31 Cl 0.38046820640739 0.25691105520472 0.47903432504186 35.453 > 31 32 Cl 0.88046820640739 0.24308894479528 0.52096567495814 35.453 > 32 33 Cl 0.47903432504186 0.38046820640739 0.25691105520472 35.453 > 33 34 Cl 0.24308894479528 0.52096567495814 0.88046820640739 35.453 > 34 35 Cl 0.25691105520472 0.47903432504186 0.38046820640739 35.453 > 35 36 Cl 0.75691105520472 0.02096567495814 0.61953179359261 35.453 > 36 37 Cl 0.25691105520472 0.02096567495814 0.88046820640739 35.453 > 37 38 Cl 0.88046820640739 0.25691105520472 0.02096567495814 35.453 > 38 39 Cl 0.02096567495814 0.88046820640739 0.25691105520472 35.453 > 39 40 Cl 0.47903432504186 0.11953179359261 0.75691105520472 35.453 > 40 41 Cl 0.38046820640739 0.24308894479528 0.97903432504186 35.453 > 41 42 Cl 0.97903432504186 0.38046820640739 0.24308894479528 35.453 > 42 43 Cl 0.61953179359261 0.74308894479528 0.52096567495814 35.453 > 43 44 Cl 0.11953179359261 0.75691105520472 0.47903432504186 35.453 > 44 45 Cl 0.52096567495814 0.61953179359261 0.74308894479528 35.453 > 45 46 Cl 0.75691105520472 0.47903432504186 0.11953179359261 35.453 > 46 47 Cl 0.74308894479528 0.52096567495814 0.61953179359261 35.453 > 47 48 Cl 0.24308894479528 0.97903432504186 0.38046820640739 35.453 > 48 49 Nb 0.56040796625088 0.04359265453027 0.14529049013898 92.906 > 49 50 Nb 0.14529049013898 0.56040796625088 0.04359265453027 92.906 > 50 51 Nb 0.04359265453027 0.14529049013898 0.56040796625088 92.906 > 51 52 Nb 0.45640734546973 0.85470950986102 0.06040796625088 92.906 > 52 53 Nb 0.64529049013898 0.93959203374912 0.95640734546973 92.906 > 53 54 Nb 0.95640734546973 0.64529049013898 0.93959203374912 92.906 > 54 55 Nb 0.35470950986102 0.43959203374912 0.54359265453027 92.906 > 55 56 Nb 0.85470950986102 0.06040796625088 0.45640734546973 92.906 > 56 57 Nb 0.54359265453027 0.35470950986102 0.43959203374912 92.906 > 57 58 Nb 0.06040796625088 0.45640734546973 0.85470950986102 92.906 > 58 59 Nb 0.43959203374912 0.54359265453027 0.35470950986102 92.906 > 59 60 Nb 0.93959203374912 0.95640734546973 0.64529049013898 92.906 > 60 61 Nb 0.43959203374912 0.95640734546973 0.85470950986102 92.906 > 61 62 Nb 0.85470950986102 0.43959203374912 0.95640734546973 92.906 > 62 63 Nb 0.95640734546973 0.85470950986102 0.43959203374912 92.906 > 63 64 Nb 0.54359265453027 0.14529049013898 0.93959203374912 92.906 > 64 65 Nb 0.35470950986102 0.06040796625088 0.04359265453027 92.906 > 65 66 Nb 0.04359265453027 0.35470950986102 0.06040796625088 92.906 > 66 67 Nb 0.64529049013898 0.56040796625088 0.45640734546973 92.906 > 67 68 Nb 0.14529049013898 0.93959203374912 0.54359265453027 92.906 > 68 69 Nb 0.45640734546973 0.64529049013898 0.56040796625088 92.906 > 69 70 Nb 0.93959203374912 0.54359265453027 0.14529049013898 92.906 > 70 71 Nb 0.56040796625088 0.45640734546973 0.64529049013898 92.906 > 71 72 Nb 0.06040796625088 0.04359265453027 0.35470950986102 92.906 > 72 73 I 0.12963077371773 0.12963077371773 0.12963077371773 126.904 > 73 74 I 0.37036922628227 0.87036922628227 0.62963077371773 126.904 > 74 75 I 0.62963077371773 0.37036922628227 0.87036922628227 126.904 > 75 76 I 0.87036922628227 0.62963077371773 0.37036922628227 126.904 > 76 77 I 0.87036922628227 0.87036922628227 0.87036922628227 126.904 > 77 78 I 0.62963077371773 0.12963077371773 0.37036922628227 126.904 > 78 79 I 0.37036922628227 0.62963077371773 0.12963077371773 126.904 > 79 80 I 0.12963077371773 0.37036922628227 0.62963077371773 126.904 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8734667 0.0000000 0.0000000 0.0000000 5.8734667 0.0000000 0.0000000 0.0000000 5.8734667 -------------------------- Born effective charges -------------------------- 1 Cl -0.4948153 -0.5679894 -0.3095541 -0.6209019 -1.3494084 -0.3413479 -0.1944344 -0.2105173 -0.6234258 2 Cl -0.6234258 -0.1944344 -0.2105173 -0.3095541 -0.4948153 -0.5679894 -0.3413479 -0.6209019 -1.3494084 3 Cl -1.3494084 -0.3413479 -0.6209019 -0.2105173 -0.6234258 -0.1944344 -0.5679894 -0.3095541 -0.4948153 4 Cl -1.3494084 -0.3413479 0.6209019 -0.2105173 -0.6234258 0.1944344 0.5679894 0.3095541 -0.4948153 5 Cl -0.6234258 0.1944344 0.2105173 0.3095541 -0.4948153 -0.5679894 0.3413479 -0.6209019 -1.3494084 6 Cl -1.3494084 0.3413479 -0.6209019 0.2105173 -0.6234258 0.1944344 -0.5679894 0.3095541 -0.4948153 7 Cl -0.6234258 -0.1944344 0.2105173 -0.3095541 -0.4948153 0.5679894 0.3413479 0.6209019 -1.3494084 8 Cl -0.6234258 0.1944344 -0.2105173 0.3095541 -0.4948153 0.5679894 -0.3413479 0.6209019 -1.3494084 9 Cl -1.3494084 0.3413479 0.6209019 0.2105173 -0.6234258 -0.1944344 0.5679894 -0.3095541 -0.4948153 10 Cl -0.4948153 0.5679894 0.3095541 0.6209019 -1.3494084 -0.3413479 0.1944344 -0.2105173 -0.6234258 11 Cl -0.4948153 0.5679894 -0.3095541 0.6209019 -1.3494084 0.3413479 -0.1944344 0.2105173 -0.6234258 12 Cl -0.4948153 -0.5679894 0.3095541 -0.6209019 -1.3494084 0.3413479 0.1944344 0.2105173 -0.6234258 13 Cl -0.4948153 -0.5679894 -0.3095541 -0.6209019 -1.3494084 -0.3413479 -0.1944344 -0.2105173 -0.6234258 14 Cl -0.6234258 -0.1944344 -0.2105173 -0.3095541 -0.4948153 -0.5679894 -0.3413479 -0.6209019 -1.3494084 15 Cl -1.3494084 -0.3413479 -0.6209019 -0.2105173 -0.6234258 -0.1944344 -0.5679894 -0.3095541 -0.4948153 16 Cl -1.3494084 -0.3413479 0.6209019 -0.2105173 -0.6234258 0.1944344 0.5679894 0.3095541 -0.4948153 17 Cl -0.6234258 0.1944344 0.2105173 0.3095541 -0.4948153 -0.5679894 0.3413479 -0.6209019 -1.3494084 18 Cl -1.3494084 0.3413479 -0.6209019 0.2105173 -0.6234258 0.1944344 -0.5679894 0.3095541 -0.4948153 19 Cl -0.6234258 -0.1944344 0.2105173 -0.3095541 -0.4948153 0.5679894 0.3413479 0.6209019 -1.3494084 20 Cl -0.6234258 0.1944344 -0.2105173 0.3095541 -0.4948153 0.5679894 -0.3413479 0.6209019 -1.3494084 21 Cl -1.3494084 0.3413479 0.6209019 0.2105173 -0.6234258 -0.1944344 0.5679894 -0.3095541 -0.4948153 22 Cl -0.4948153 0.5679894 0.3095541 0.6209019 -1.3494084 -0.3413479 0.1944344 -0.2105173 -0.6234258 23 Cl -0.4948153 0.5679894 -0.3095541 0.6209019 -1.3494084 0.3413479 -0.1944344 0.2105173 -0.6234258 24 Cl -0.4948153 -0.5679894 0.3095541 -0.6209019 -1.3494084 0.3413479 0.1944344 0.2105173 -0.6234258 25 Cl -1.3737557 0.1471140 -0.4847070 0.1135933 -0.2317183 -0.0604838 -0.4731399 -0.0395304 -0.6264330 26 Cl -0.6264330 -0.4731399 -0.0395304 -0.4847070 -1.3737557 0.1471140 -0.0604838 0.1135933 -0.2317183 27 Cl -0.2317183 -0.0604838 0.1135933 -0.0395304 -0.6264330 -0.4731399 0.1471140 -0.4847070 -1.3737557 28 Cl -0.2317183 -0.0604838 -0.1135933 -0.0395304 -0.6264330 0.4731399 -0.1471140 0.4847070 -1.3737557 29 Cl -0.6264330 0.4731399 0.0395304 0.4847070 -1.3737557 0.1471140 0.0604838 0.1135933 -0.2317183 30 Cl -0.2317183 0.0604838 0.1135933 0.0395304 -0.6264330 0.4731399 0.1471140 0.4847070 -1.3737557 31 Cl -0.6264330 -0.4731399 0.0395304 -0.4847070 -1.3737557 -0.1471140 0.0604838 -0.1135933 -0.2317183 32 Cl -0.6264330 0.4731399 -0.0395304 0.4847070 -1.3737557 -0.1471140 -0.0604838 -0.1135933 -0.2317183 33 Cl -0.2317183 0.0604838 -0.1135933 0.0395304 -0.6264330 -0.4731399 -0.1471140 -0.4847070 -1.3737557 34 Cl -1.3737557 -0.1471140 0.4847070 -0.1135933 -0.2317183 -0.0604838 0.4731399 -0.0395304 -0.6264330 35 Cl -1.3737557 -0.1471140 -0.4847070 -0.1135933 -0.2317183 0.0604838 -0.4731399 0.0395304 -0.6264330 36 Cl -1.3737557 0.1471140 0.4847070 0.1135933 -0.2317183 0.0604838 0.4731399 0.0395304 -0.6264330 37 Cl -1.3737557 0.1471140 -0.4847070 0.1135933 -0.2317183 -0.0604838 -0.4731399 -0.0395304 -0.6264330 38 Cl -0.6264330 -0.4731399 -0.0395304 -0.4847070 -1.3737557 0.1471140 -0.0604838 0.1135933 -0.2317183 39 Cl -0.2317183 -0.0604838 0.1135933 -0.0395304 -0.6264330 -0.4731399 0.1471140 -0.4847070 -1.3737557 40 Cl -0.2317183 -0.0604838 -0.1135933 -0.0395304 -0.6264330 0.4731399 -0.1471140 0.4847070 -1.3737557 41 Cl -0.6264330 0.4731399 0.0395304 0.4847070 -1.3737557 0.1471140 0.0604838 0.1135933 -0.2317183 42 Cl -0.2317183 0.0604838 0.1135933 0.0395304 -0.6264330 0.4731399 0.1471140 0.4847070 -1.3737557 43 Cl -0.6264330 -0.4731399 0.0395304 -0.4847070 -1.3737557 -0.1471140 0.0604838 -0.1135933 -0.2317183 44 Cl -0.6264330 0.4731399 -0.0395304 0.4847070 -1.3737557 -0.1471140 -0.0604838 -0.1135933 -0.2317183 45 Cl -0.2317183 0.0604838 -0.1135933 0.0395304 -0.6264330 -0.4731399 -0.1471140 -0.4847070 -1.3737557 46 Cl -1.3737557 -0.1471140 0.4847070 -0.1135933 -0.2317183 -0.0604838 0.4731399 -0.0395304 -0.6264330 47 Cl -1.3737557 -0.1471140 -0.4847070 -0.1135933 -0.2317183 0.0604838 -0.4731399 0.0395304 -0.6264330 48 Cl -1.3737557 0.1471140 0.4847070 0.1135933 -0.2317183 0.0604838 0.4731399 0.0395304 -0.6264330 49 Nb 1.4315298 0.3115576 0.4793839 0.3483654 1.7066806 0.6909215 0.3296413 0.3869015 2.5291919 50 Nb 2.5291919 0.3296413 0.3869015 0.4793839 1.4315298 0.3115576 0.6909215 0.3483654 1.7066806 51 Nb 1.7066806 0.6909215 0.3483654 0.3869015 2.5291919 0.3296413 0.3115576 0.4793839 1.4315298 52 Nb 1.7066806 0.6909215 -0.3483654 0.3869015 2.5291919 -0.3296413 -0.3115576 -0.4793839 1.4315298 53 Nb 2.5291919 -0.3296413 -0.3869015 -0.4793839 1.4315298 0.3115576 -0.6909215 0.3483654 1.7066806 54 Nb 1.7066806 -0.6909215 0.3483654 -0.3869015 2.5291919 -0.3296413 0.3115576 -0.4793839 1.4315298 55 Nb 2.5291919 0.3296413 -0.3869015 0.4793839 1.4315298 -0.3115576 -0.6909215 -0.3483654 1.7066806 56 Nb 2.5291919 -0.3296413 0.3869015 -0.4793839 1.4315298 -0.3115576 0.6909215 -0.3483654 1.7066806 57 Nb 1.7066806 -0.6909215 -0.3483654 -0.3869015 2.5291919 0.3296413 -0.3115576 0.4793839 1.4315298 58 Nb 1.4315298 -0.3115576 -0.4793839 -0.3483654 1.7066806 0.6909215 -0.3296413 0.3869015 2.5291919 59 Nb 1.4315298 -0.3115576 0.4793839 -0.3483654 1.7066806 -0.6909215 0.3296413 -0.3869015 2.5291919 60 Nb 1.4315298 0.3115576 -0.4793839 0.3483654 1.7066806 -0.6909215 -0.3296413 -0.3869015 2.5291919 61 Nb 1.4315298 0.3115576 0.4793839 0.3483654 1.7066806 0.6909215 0.3296413 0.3869015 2.5291919 62 Nb 2.5291919 0.3296413 0.3869015 0.4793839 1.4315298 0.3115576 0.6909215 0.3483654 1.7066806 63 Nb 1.7066806 0.6909215 0.3483654 0.3869015 2.5291919 0.3296413 0.3115576 0.4793839 1.4315298 64 Nb 1.7066806 0.6909215 -0.3483654 0.3869015 2.5291919 -0.3296413 -0.3115576 -0.4793839 1.4315298 65 Nb 2.5291919 -0.3296413 -0.3869015 -0.4793839 1.4315298 0.3115576 -0.6909215 0.3483654 1.7066806 66 Nb 1.7066806 -0.6909215 0.3483654 -0.3869015 2.5291919 -0.3296413 0.3115576 -0.4793839 1.4315298 67 Nb 2.5291919 0.3296413 -0.3869015 0.4793839 1.4315298 -0.3115576 -0.6909215 -0.3483654 1.7066806 68 Nb 2.5291919 -0.3296413 0.3869015 -0.4793839 1.4315298 -0.3115576 0.6909215 -0.3483654 1.7066806 69 Nb 1.7066806 -0.6909215 -0.3483654 -0.3869015 2.5291919 0.3296413 -0.3115576 0.4793839 1.4315298 70 Nb 1.4315298 -0.3115576 -0.4793839 -0.3483654 1.7066806 0.6909215 -0.3296413 0.3869015 2.5291919 71 Nb 1.4315298 -0.3115576 0.4793839 -0.3483654 1.7066806 -0.6909215 0.3296413 -0.3869015 2.5291919 72 Nb 1.4315298 0.3115576 -0.4793839 0.3483654 1.7066806 -0.6909215 -0.3296413 -0.3869015 2.5291919 73 I -0.9678458 0.5087932 0.4421459 0.4421459 -0.9678458 0.5087932 0.5087932 0.4421459 -0.9678458 74 I -0.9678458 0.5087932 -0.4421459 0.4421459 -0.9678458 -0.5087932 -0.5087932 -0.4421459 -0.9678458 75 I -0.9678458 -0.5087932 -0.4421459 -0.4421459 -0.9678458 0.5087932 -0.5087932 0.4421459 -0.9678458 76 I -0.9678458 -0.5087932 0.4421459 -0.4421459 -0.9678458 -0.5087932 0.5087932 -0.4421459 -0.9678458 77 I -0.9678458 0.5087932 0.4421459 0.4421459 -0.9678458 0.5087932 0.5087932 0.4421459 -0.9678458 78 I -0.9678458 0.5087932 -0.4421459 0.4421459 -0.9678458 -0.5087932 -0.5087932 -0.4421459 -0.9678458 79 I -0.9678458 -0.5087932 -0.4421459 -0.4421459 -0.9678458 0.5087932 -0.5087932 0.4421459 -0.9678458 80 I -0.9678458 -0.5087932 0.4421459 -0.4421459 -0.9678458 -0.5087932 0.5087932 -0.4421459 -0.9678458 ---------------------------------------------------------------------------- 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[ 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 07:23:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:23:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.557411150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.557411150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.557411150000000 Atomic positions (fractional): 1 Cl 0.62363235560375 0.22083060382375 0.09998890453266 35.453 2 Cl 0.09998890453266 0.62363235560375 0.22083060382375 35.453 3 Cl 0.22083060382375 0.09998890453266 0.62363235560375 35.453 4 Cl 0.27916939617625 0.90001109546734 0.12363235560375 35.453 5 Cl 0.59998890453266 0.87636764439625 0.77916939617625 35.453 6 Cl 0.77916939617625 0.59998890453266 0.87636764439625 35.453 7 Cl 0.40001109546733 0.37636764439625 0.72083060382375 35.453 8 Cl 0.90001109546734 0.12363235560375 0.27916939617625 35.453 9 Cl 0.72083060382375 0.40001109546733 0.37636764439625 35.453 10 Cl 0.12363235560375 0.27916939617625 0.90001109546734 35.453 11 Cl 0.37636764439625 0.72083060382375 0.40001109546733 35.453 12 Cl 0.87636764439625 0.77916939617625 0.59998890453266 35.453 13 Cl 0.37636764439625 0.77916939617625 0.90001109546734 35.453 14 Cl 0.90001109546734 0.37636764439625 0.77916939617625 35.453 15 Cl 0.77916939617625 0.90001109546734 0.37636764439625 35.453 16 Cl 0.72083060382375 0.09998890453266 0.87636764439625 35.453 17 Cl 0.40001109546733 0.12363235560375 0.22083060382375 35.453 18 Cl 0.22083060382375 0.40001109546733 0.12363235560375 35.453 19 Cl 0.59998890453266 0.62363235560375 0.27916939617625 35.453 20 Cl 0.09998890453266 0.87636764439625 0.72083060382375 35.453 21 Cl 0.27916939617625 0.59998890453266 0.62363235560375 35.453 22 Cl 0.87636764439625 0.72083060382375 0.09998890453266 35.453 23 Cl 0.62363235560375 0.27916939617625 0.59998890453266 35.453 24 Cl 0.12363235560375 0.22083060382375 0.40001109546733 35.453 25 Cl 0.74308894479528 0.97903432504186 0.11953179359261 35.453 26 Cl 0.11953179359261 0.74308894479528 0.97903432504186 35.453 27 Cl 0.97903432504186 0.11953179359261 0.74308894479528 35.453 28 Cl 0.52096567495814 0.88046820640739 0.24308894479528 35.453 29 Cl 0.61953179359261 0.75691105520472 0.02096567495814 35.453 30 Cl 0.02096567495814 0.61953179359261 0.75691105520472 35.453 31 Cl 0.38046820640739 0.25691105520472 0.47903432504186 35.453 32 Cl 0.88046820640739 0.24308894479528 0.52096567495814 35.453 33 Cl 0.47903432504186 0.38046820640739 0.25691105520472 35.453 34 Cl 0.24308894479528 0.52096567495814 0.88046820640739 35.453 35 Cl 0.25691105520472 0.47903432504186 0.38046820640739 35.453 36 Cl 0.75691105520472 0.02096567495814 0.61953179359261 35.453 37 Cl 0.25691105520472 0.02096567495814 0.88046820640739 35.453 38 Cl 0.88046820640739 0.25691105520472 0.02096567495814 35.453 39 Cl 0.02096567495814 0.88046820640739 0.25691105520472 35.453 40 Cl 0.47903432504186 0.11953179359261 0.75691105520472 35.453 41 Cl 0.38046820640739 0.24308894479528 0.97903432504186 35.453 42 Cl 0.97903432504186 0.38046820640739 0.24308894479528 35.453 43 Cl 0.61953179359261 0.74308894479528 0.52096567495814 35.453 44 Cl 0.11953179359261 0.75691105520472 0.47903432504186 35.453 45 Cl 0.52096567495814 0.61953179359261 0.74308894479528 35.453 46 Cl 0.75691105520472 0.47903432504186 0.11953179359261 35.453 47 Cl 0.74308894479528 0.52096567495814 0.61953179359261 35.453 48 Cl 0.24308894479528 0.97903432504186 0.38046820640739 35.453 49 Nb 0.56040796625088 0.04359265453027 0.14529049013898 92.906 50 Nb 0.14529049013898 0.56040796625088 0.04359265453027 92.906 51 Nb 0.04359265453027 0.14529049013898 0.56040796625088 92.906 52 Nb 0.45640734546973 0.85470950986102 0.06040796625088 92.906 53 Nb 0.64529049013898 0.93959203374912 0.95640734546973 92.906 54 Nb 0.95640734546973 0.64529049013898 0.93959203374912 92.906 55 Nb 0.35470950986102 0.43959203374912 0.54359265453027 92.906 56 Nb 0.85470950986102 0.06040796625088 0.45640734546973 92.906 57 Nb 0.54359265453027 0.35470950986102 0.43959203374912 92.906 58 Nb 0.06040796625088 0.45640734546973 0.85470950986102 92.906 59 Nb 0.43959203374912 0.54359265453027 0.35470950986102 92.906 60 Nb 0.93959203374912 0.95640734546973 0.64529049013898 92.906 61 Nb 0.43959203374912 0.95640734546973 0.85470950986102 92.906 62 Nb 0.85470950986102 0.43959203374912 0.95640734546973 92.906 63 Nb 0.95640734546973 0.85470950986102 0.43959203374912 92.906 64 Nb 0.54359265453027 0.14529049013898 0.93959203374912 92.906 65 Nb 0.35470950986102 0.06040796625088 0.04359265453027 92.906 66 Nb 0.04359265453027 0.35470950986102 0.06040796625088 92.906 67 Nb 0.64529049013898 0.56040796625088 0.45640734546973 92.906 68 Nb 0.14529049013898 0.93959203374912 0.54359265453027 92.906 69 Nb 0.45640734546973 0.64529049013898 0.56040796625088 92.906 70 Nb 0.93959203374912 0.54359265453027 0.14529049013898 92.906 71 Nb 0.56040796625088 0.45640734546973 0.64529049013898 92.906 72 Nb 0.06040796625088 0.04359265453027 0.35470950986102 92.906 73 I 0.12963077371773 0.12963077371773 0.12963077371773 126.904 74 I 0.37036922628227 0.87036922628227 0.62963077371773 126.904 75 I 0.62963077371773 0.37036922628227 0.87036922628227 126.904 76 I 0.87036922628227 0.62963077371773 0.37036922628227 126.904 77 I 0.87036922628227 0.87036922628227 0.87036922628227 126.904 78 I 0.62963077371773 0.12963077371773 0.37036922628227 126.904 79 I 0.37036922628227 0.62963077371773 0.12963077371773 126.904 80 I 0.12963077371773 0.37036922628227 0.62963077371773 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.557411150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.557411150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.557411150000000 Atomic positions (fractional): 1 Cl 0.62363235560375 0.22083060382375 0.09998890453266 35.453 > 1 2 Cl 0.09998890453266 0.62363235560375 0.22083060382375 35.453 > 2 3 Cl 0.22083060382375 0.09998890453266 0.62363235560375 35.453 > 3 4 Cl 0.27916939617625 0.90001109546734 0.12363235560375 35.453 > 4 5 Cl 0.59998890453266 0.87636764439625 0.77916939617625 35.453 > 5 6 Cl 0.77916939617625 0.59998890453266 0.87636764439625 35.453 > 6 7 Cl 0.40001109546733 0.37636764439625 0.72083060382375 35.453 > 7 8 Cl 0.90001109546734 0.12363235560375 0.27916939617625 35.453 > 8 9 Cl 0.72083060382375 0.40001109546733 0.37636764439625 35.453 > 9 10 Cl 0.12363235560375 0.27916939617625 0.90001109546734 35.453 > 10 11 Cl 0.37636764439625 0.72083060382375 0.40001109546733 35.453 > 11 12 Cl 0.87636764439625 0.77916939617625 0.59998890453266 35.453 > 12 13 Cl 0.37636764439625 0.77916939617625 0.90001109546734 35.453 > 13 14 Cl 0.90001109546734 0.37636764439625 0.77916939617625 35.453 > 14 15 Cl 0.77916939617625 0.90001109546734 0.37636764439625 35.453 > 15 16 Cl 0.72083060382375 0.09998890453266 0.87636764439625 35.453 > 16 17 Cl 0.40001109546733 0.12363235560375 0.22083060382375 35.453 > 17 18 Cl 0.22083060382375 0.40001109546733 0.12363235560375 35.453 > 18 19 Cl 0.59998890453266 0.62363235560375 0.27916939617625 35.453 > 19 20 Cl 0.09998890453266 0.87636764439625 0.72083060382375 35.453 > 20 21 Cl 0.27916939617625 0.59998890453266 0.62363235560375 35.453 > 21 22 Cl 0.87636764439625 0.72083060382375 0.09998890453266 35.453 > 22 23 Cl 0.62363235560375 0.27916939617625 0.59998890453266 35.453 > 23 24 Cl 0.12363235560375 0.22083060382375 0.40001109546733 35.453 > 24 25 Cl 0.74308894479528 0.97903432504186 0.11953179359261 35.453 > 25 26 Cl 0.11953179359261 0.74308894479528 0.97903432504186 35.453 > 26 27 Cl 0.97903432504186 0.11953179359261 0.74308894479528 35.453 > 27 28 Cl 0.52096567495814 0.88046820640739 0.24308894479528 35.453 > 28 29 Cl 0.61953179359261 0.75691105520472 0.02096567495814 35.453 > 29 30 Cl 0.02096567495814 0.61953179359261 0.75691105520472 35.453 > 30 31 Cl 0.38046820640739 0.25691105520472 0.47903432504186 35.453 > 31 32 Cl 0.88046820640739 0.24308894479528 0.52096567495814 35.453 > 32 33 Cl 0.47903432504186 0.38046820640739 0.25691105520472 35.453 > 33 34 Cl 0.24308894479528 0.52096567495814 0.88046820640739 35.453 > 34 35 Cl 0.25691105520472 0.47903432504186 0.38046820640739 35.453 > 35 36 Cl 0.75691105520472 0.02096567495814 0.61953179359261 35.453 > 36 37 Cl 0.25691105520472 0.02096567495814 0.88046820640739 35.453 > 37 38 Cl 0.88046820640739 0.25691105520472 0.02096567495814 35.453 > 38 39 Cl 0.02096567495814 0.88046820640739 0.25691105520472 35.453 > 39 40 Cl 0.47903432504186 0.11953179359261 0.75691105520472 35.453 > 40 41 Cl 0.38046820640739 0.24308894479528 0.97903432504186 35.453 > 41 42 Cl 0.97903432504186 0.38046820640739 0.24308894479528 35.453 > 42 43 Cl 0.61953179359261 0.74308894479528 0.52096567495814 35.453 > 43 44 Cl 0.11953179359261 0.75691105520472 0.47903432504186 35.453 > 44 45 Cl 0.52096567495814 0.61953179359261 0.74308894479528 35.453 > 45 46 Cl 0.75691105520472 0.47903432504186 0.11953179359261 35.453 > 46 47 Cl 0.74308894479528 0.52096567495814 0.61953179359261 35.453 > 47 48 Cl 0.24308894479528 0.97903432504186 0.38046820640739 35.453 > 48 49 Nb 0.56040796625088 0.04359265453027 0.14529049013898 92.906 > 49 50 Nb 0.14529049013898 0.56040796625088 0.04359265453027 92.906 > 50 51 Nb 0.04359265453027 0.14529049013898 0.56040796625088 92.906 > 51 52 Nb 0.45640734546973 0.85470950986102 0.06040796625088 92.906 > 52 53 Nb 0.64529049013898 0.93959203374912 0.95640734546973 92.906 > 53 54 Nb 0.95640734546973 0.64529049013898 0.93959203374912 92.906 > 54 55 Nb 0.35470950986102 0.43959203374912 0.54359265453027 92.906 > 55 56 Nb 0.85470950986102 0.06040796625088 0.45640734546973 92.906 > 56 57 Nb 0.54359265453027 0.35470950986102 0.43959203374912 92.906 > 57 58 Nb 0.06040796625088 0.45640734546973 0.85470950986102 92.906 > 58 59 Nb 0.43959203374912 0.54359265453027 0.35470950986102 92.906 > 59 60 Nb 0.93959203374912 0.95640734546973 0.64529049013898 92.906 > 60 61 Nb 0.43959203374912 0.95640734546973 0.85470950986102 92.906 > 61 62 Nb 0.85470950986102 0.43959203374912 0.95640734546973 92.906 > 62 63 Nb 0.95640734546973 0.85470950986102 0.43959203374912 92.906 > 63 64 Nb 0.54359265453027 0.14529049013898 0.93959203374912 92.906 > 64 65 Nb 0.35470950986102 0.06040796625088 0.04359265453027 92.906 > 65 66 Nb 0.04359265453027 0.35470950986102 0.06040796625088 92.906 > 66 67 Nb 0.64529049013898 0.56040796625088 0.45640734546973 92.906 > 67 68 Nb 0.14529049013898 0.93959203374912 0.54359265453027 92.906 > 68 69 Nb 0.45640734546973 0.64529049013898 0.56040796625088 92.906 > 69 70 Nb 0.93959203374912 0.54359265453027 0.14529049013898 92.906 > 70 71 Nb 0.56040796625088 0.45640734546973 0.64529049013898 92.906 > 71 72 Nb 0.06040796625088 0.04359265453027 0.35470950986102 92.906 > 72 73 I 0.12963077371773 0.12963077371773 0.12963077371773 126.904 > 73 74 I 0.37036922628227 0.87036922628227 0.62963077371773 126.904 > 74 75 I 0.62963077371773 0.37036922628227 0.87036922628227 126.904 > 75 76 I 0.87036922628227 0.62963077371773 0.37036922628227 126.904 > 76 77 I 0.87036922628227 0.87036922628227 0.87036922628227 126.904 > 77 78 I 0.62963077371773 0.12963077371773 0.37036922628227 126.904 > 78 79 I 0.37036922628227 0.62963077371773 0.12963077371773 126.904 > 79 80 I 0.12963077371773 0.37036922628227 0.62963077371773 126.904 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.8734667 0.0000000 0.0000000 0.0000000 5.8734667 0.0000000 0.0000000 0.0000000 5.8734667 -------------------------- Born effective charges -------------------------- 1 Cl -0.4948153 -0.5679894 -0.3095541 -0.6209019 -1.3494084 -0.3413479 -0.1944344 -0.2105173 -0.6234258 2 Cl -0.6234258 -0.1944344 -0.2105173 -0.3095541 -0.4948153 -0.5679894 -0.3413479 -0.6209019 -1.3494084 3 Cl -1.3494084 -0.3413479 -0.6209019 -0.2105173 -0.6234258 -0.1944344 -0.5679894 -0.3095541 -0.4948153 4 Cl -1.3494084 -0.3413479 0.6209019 -0.2105173 -0.6234258 0.1944344 0.5679894 0.3095541 -0.4948153 5 Cl -0.6234258 0.1944344 0.2105173 0.3095541 -0.4948153 -0.5679894 0.3413479 -0.6209019 -1.3494084 6 Cl -1.3494084 0.3413479 -0.6209019 0.2105173 -0.6234258 0.1944344 -0.5679894 0.3095541 -0.4948153 7 Cl -0.6234258 -0.1944344 0.2105173 -0.3095541 -0.4948153 0.5679894 0.3413479 0.6209019 -1.3494084 8 Cl -0.6234258 0.1944344 -0.2105173 0.3095541 -0.4948153 0.5679894 -0.3413479 0.6209019 -1.3494084 9 Cl -1.3494084 0.3413479 0.6209019 0.2105173 -0.6234258 -0.1944344 0.5679894 -0.3095541 -0.4948153 10 Cl -0.4948153 0.5679894 0.3095541 0.6209019 -1.3494084 -0.3413479 0.1944344 -0.2105173 -0.6234258 11 Cl -0.4948153 0.5679894 -0.3095541 0.6209019 -1.3494084 0.3413479 -0.1944344 0.2105173 -0.6234258 12 Cl -0.4948153 -0.5679894 0.3095541 -0.6209019 -1.3494084 0.3413479 0.1944344 0.2105173 -0.6234258 13 Cl -0.4948153 -0.5679894 -0.3095541 -0.6209019 -1.3494084 -0.3413479 -0.1944344 -0.2105173 -0.6234258 14 Cl -0.6234258 -0.1944344 -0.2105173 -0.3095541 -0.4948153 -0.5679894 -0.3413479 -0.6209019 -1.3494084 15 Cl -1.3494084 -0.3413479 -0.6209019 -0.2105173 -0.6234258 -0.1944344 -0.5679894 -0.3095541 -0.4948153 16 Cl -1.3494084 -0.3413479 0.6209019 -0.2105173 -0.6234258 0.1944344 0.5679894 0.3095541 -0.4948153 17 Cl -0.6234258 0.1944344 0.2105173 0.3095541 -0.4948153 -0.5679894 0.3413479 -0.6209019 -1.3494084 18 Cl -1.3494084 0.3413479 -0.6209019 0.2105173 -0.6234258 0.1944344 -0.5679894 0.3095541 -0.4948153 19 Cl -0.6234258 -0.1944344 0.2105173 -0.3095541 -0.4948153 0.5679894 0.3413479 0.6209019 -1.3494084 20 Cl -0.6234258 0.1944344 -0.2105173 0.3095541 -0.4948153 0.5679894 -0.3413479 0.6209019 -1.3494084 21 Cl -1.3494084 0.3413479 0.6209019 0.2105173 -0.6234258 -0.1944344 0.5679894 -0.3095541 -0.4948153 22 Cl -0.4948153 0.5679894 0.3095541 0.6209019 -1.3494084 -0.3413479 0.1944344 -0.2105173 -0.6234258 23 Cl -0.4948153 0.5679894 -0.3095541 0.6209019 -1.3494084 0.3413479 -0.1944344 0.2105173 -0.6234258 24 Cl -0.4948153 -0.5679894 0.3095541 -0.6209019 -1.3494084 0.3413479 0.1944344 0.2105173 -0.6234258 25 Cl -1.3737557 0.1471140 -0.4847070 0.1135933 -0.2317183 -0.0604838 -0.4731399 -0.0395304 -0.6264330 26 Cl -0.6264330 -0.4731399 -0.0395304 -0.4847070 -1.3737557 0.1471140 -0.0604838 0.1135933 -0.2317183 27 Cl -0.2317183 -0.0604838 0.1135933 -0.0395304 -0.6264330 -0.4731399 0.1471140 -0.4847070 -1.3737557 28 Cl -0.2317183 -0.0604838 -0.1135933 -0.0395304 -0.6264330 0.4731399 -0.1471140 0.4847070 -1.3737557 29 Cl -0.6264330 0.4731399 0.0395304 0.4847070 -1.3737557 0.1471140 0.0604838 0.1135933 -0.2317183 30 Cl -0.2317183 0.0604838 0.1135933 0.0395304 -0.6264330 0.4731399 0.1471140 0.4847070 -1.3737557 31 Cl -0.6264330 -0.4731399 0.0395304 -0.4847070 -1.3737557 -0.1471140 0.0604838 -0.1135933 -0.2317183 32 Cl -0.6264330 0.4731399 -0.0395304 0.4847070 -1.3737557 -0.1471140 -0.0604838 -0.1135933 -0.2317183 33 Cl -0.2317183 0.0604838 -0.1135933 0.0395304 -0.6264330 -0.4731399 -0.1471140 -0.4847070 -1.3737557 34 Cl -1.3737557 -0.1471140 0.4847070 -0.1135933 -0.2317183 -0.0604838 0.4731399 -0.0395304 -0.6264330 35 Cl -1.3737557 -0.1471140 -0.4847070 -0.1135933 -0.2317183 0.0604838 -0.4731399 0.0395304 -0.6264330 36 Cl -1.3737557 0.1471140 0.4847070 0.1135933 -0.2317183 0.0604838 0.4731399 0.0395304 -0.6264330 37 Cl -1.3737557 0.1471140 -0.4847070 0.1135933 -0.2317183 -0.0604838 -0.4731399 -0.0395304 -0.6264330 38 Cl -0.6264330 -0.4731399 -0.0395304 -0.4847070 -1.3737557 0.1471140 -0.0604838 0.1135933 -0.2317183 39 Cl -0.2317183 -0.0604838 0.1135933 -0.0395304 -0.6264330 -0.4731399 0.1471140 -0.4847070 -1.3737557 40 Cl -0.2317183 -0.0604838 -0.1135933 -0.0395304 -0.6264330 0.4731399 -0.1471140 0.4847070 -1.3737557 41 Cl -0.6264330 0.4731399 0.0395304 0.4847070 -1.3737557 0.1471140 0.0604838 0.1135933 -0.2317183 42 Cl -0.2317183 0.0604838 0.1135933 0.0395304 -0.6264330 0.4731399 0.1471140 0.4847070 -1.3737557 43 Cl -0.6264330 -0.4731399 0.0395304 -0.4847070 -1.3737557 -0.1471140 0.0604838 -0.1135933 -0.2317183 44 Cl -0.6264330 0.4731399 -0.0395304 0.4847070 -1.3737557 -0.1471140 -0.0604838 -0.1135933 -0.2317183 45 Cl -0.2317183 0.0604838 -0.1135933 0.0395304 -0.6264330 -0.4731399 -0.1471140 -0.4847070 -1.3737557 46 Cl -1.3737557 -0.1471140 0.4847070 -0.1135933 -0.2317183 -0.0604838 0.4731399 -0.0395304 -0.6264330 47 Cl -1.3737557 -0.1471140 -0.4847070 -0.1135933 -0.2317183 0.0604838 -0.4731399 0.0395304 -0.6264330 48 Cl -1.3737557 0.1471140 0.4847070 0.1135933 -0.2317183 0.0604838 0.4731399 0.0395304 -0.6264330 49 Nb 1.4315298 0.3115576 0.4793839 0.3483654 1.7066806 0.6909215 0.3296413 0.3869015 2.5291919 50 Nb 2.5291919 0.3296413 0.3869015 0.4793839 1.4315298 0.3115576 0.6909215 0.3483654 1.7066806 51 Nb 1.7066806 0.6909215 0.3483654 0.3869015 2.5291919 0.3296413 0.3115576 0.4793839 1.4315298 52 Nb 1.7066806 0.6909215 -0.3483654 0.3869015 2.5291919 -0.3296413 -0.3115576 -0.4793839 1.4315298 53 Nb 2.5291919 -0.3296413 -0.3869015 -0.4793839 1.4315298 0.3115576 -0.6909215 0.3483654 1.7066806 54 Nb 1.7066806 -0.6909215 0.3483654 -0.3869015 2.5291919 -0.3296413 0.3115576 -0.4793839 1.4315298 55 Nb 2.5291919 0.3296413 -0.3869015 0.4793839 1.4315298 -0.3115576 -0.6909215 -0.3483654 1.7066806 56 Nb 2.5291919 -0.3296413 0.3869015 -0.4793839 1.4315298 -0.3115576 0.6909215 -0.3483654 1.7066806 57 Nb 1.7066806 -0.6909215 -0.3483654 -0.3869015 2.5291919 0.3296413 -0.3115576 0.4793839 1.4315298 58 Nb 1.4315298 -0.3115576 -0.4793839 -0.3483654 1.7066806 0.6909215 -0.3296413 0.3869015 2.5291919 59 Nb 1.4315298 -0.3115576 0.4793839 -0.3483654 1.7066806 -0.6909215 0.3296413 -0.3869015 2.5291919 60 Nb 1.4315298 0.3115576 -0.4793839 0.3483654 1.7066806 -0.6909215 -0.3296413 -0.3869015 2.5291919 61 Nb 1.4315298 0.3115576 0.4793839 0.3483654 1.7066806 0.6909215 0.3296413 0.3869015 2.5291919 62 Nb 2.5291919 0.3296413 0.3869015 0.4793839 1.4315298 0.3115576 0.6909215 0.3483654 1.7066806 63 Nb 1.7066806 0.6909215 0.3483654 0.3869015 2.5291919 0.3296413 0.3115576 0.4793839 1.4315298 64 Nb 1.7066806 0.6909215 -0.3483654 0.3869015 2.5291919 -0.3296413 -0.3115576 -0.4793839 1.4315298 65 Nb 2.5291919 -0.3296413 -0.3869015 -0.4793839 1.4315298 0.3115576 -0.6909215 0.3483654 1.7066806 66 Nb 1.7066806 -0.6909215 0.3483654 -0.3869015 2.5291919 -0.3296413 0.3115576 -0.4793839 1.4315298 67 Nb 2.5291919 0.3296413 -0.3869015 0.4793839 1.4315298 -0.3115576 -0.6909215 -0.3483654 1.7066806 68 Nb 2.5291919 -0.3296413 0.3869015 -0.4793839 1.4315298 -0.3115576 0.6909215 -0.3483654 1.7066806 69 Nb 1.7066806 -0.6909215 -0.3483654 -0.3869015 2.5291919 0.3296413 -0.3115576 0.4793839 1.4315298 70 Nb 1.4315298 -0.3115576 -0.4793839 -0.3483654 1.7066806 0.6909215 -0.3296413 0.3869015 2.5291919 71 Nb 1.4315298 -0.3115576 0.4793839 -0.3483654 1.7066806 -0.6909215 0.3296413 -0.3869015 2.5291919 72 Nb 1.4315298 0.3115576 -0.4793839 0.3483654 1.7066806 -0.6909215 -0.3296413 -0.3869015 2.5291919 73 I -0.9678458 0.5087932 0.4421459 0.4421459 -0.9678458 0.5087932 0.5087932 0.4421459 -0.9678458 74 I -0.9678458 0.5087932 -0.4421459 0.4421459 -0.9678458 -0.5087932 -0.5087932 -0.4421459 -0.9678458 75 I -0.9678458 -0.5087932 -0.4421459 -0.4421459 -0.9678458 0.5087932 -0.5087932 0.4421459 -0.9678458 76 I -0.9678458 -0.5087932 0.4421459 -0.4421459 -0.9678458 -0.5087932 0.5087932 -0.4421459 -0.9678458 77 I -0.9678458 0.5087932 0.4421459 0.4421459 -0.9678458 0.5087932 0.5087932 0.4421459 -0.9678458 78 I -0.9678458 0.5087932 -0.4421459 0.4421459 -0.9678458 -0.5087932 -0.5087932 -0.4421459 -0.9678458 79 I -0.9678458 -0.5087932 -0.4421459 -0.4421459 -0.9678458 0.5087932 -0.5087932 0.4421459 -0.9678458 80 I -0.9678458 -0.5087932 0.4421459 -0.4421459 -0.9678458 -0.5087932 0.5087932 -0.4421459 -0.9678458 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.33, Number of G-points: 305, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.211 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.682 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.777 ( 0.000 0.000 0.000) 0.000 2.777 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.109 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.401 ( 0.000 0.000 0.000) 0.000 4.401 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.601 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.754 ( 0.000 0.000 0.000) 0.000 4.754 ( 0.000 0.000 0.000) 0.000 4.754 ( 0.000 0.000 0.000) 0.000 4.778 ( 0.000 0.000 0.000) 0.000 4.778 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.903 ( 0.000 0.000 0.000) 0.000 4.903 ( 0.000 0.000 0.000) 0.000 4.903 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 6.294 ( 0.000 0.000 0.000) 0.000 6.294 ( 0.000 0.000 0.000) 0.000 6.294 ( 0.000 0.000 0.000) 0.000 6.347 ( 0.000 0.000 0.000) 0.000 6.347 ( 0.000 0.000 0.000) 0.000 6.354 ( 0.000 0.000 0.000) 0.000 6.354 ( 0.000 0.000 0.000) 0.000 6.354 ( 0.000 0.000 0.000) 0.000 6.472 ( 0.000 0.000 0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 6.546 ( 0.000 0.000 0.000) 0.000 6.623 ( 0.000 0.000 0.000) 0.000 6.623 ( 0.000 0.000 0.000) 0.000 6.623 ( 0.000 0.000 0.000) 0.000 7.160 ( 0.000 0.000 0.000) 0.000 7.160 ( 0.000 0.000 0.000) 0.000 7.160 ( 0.000 0.000 0.000) 0.000 7.178 ( 0.000 0.000 0.000) 0.000 7.178 ( 0.000 0.000 0.000) 0.000 7.178 ( 0.000 0.000 0.000) 0.000 7.191 ( 0.000 0.000 0.000) 0.000 7.348 ( 0.000 0.000 0.000) 0.000 7.390 ( 0.000 0.000 0.000) 0.000 7.390 ( 0.000 0.000 0.000) 0.000 7.398 ( 0.000 0.000 0.000) 0.000 7.398 ( 0.000 0.000 0.000) 0.000 7.398 ( 0.000 0.000 0.000) 0.000 7.407 ( 0.000 0.000 0.000) 0.000 7.407 ( 0.000 0.000 0.000) 0.000 7.407 ( 0.000 0.000 0.000) 0.000 7.470 ( 0.000 0.000 0.000) 0.000 7.470 ( 0.000 0.000 0.000) 0.000 7.470 ( 0.000 0.000 0.000) 0.000 7.478 ( 0.000 0.000 0.000) 0.000 7.478 ( 0.000 0.000 0.000) 0.000 7.480 ( 0.000 0.000 0.000) 0.000 7.480 ( 0.000 0.000 0.000) 0.000 7.480 ( 0.000 0.000 0.000) 0.000 8.037 ( 0.000 0.000 0.000) 0.000 8.037 ( 0.000 0.000 0.000) 0.000 8.042 ( 0.000 0.000 0.000) 0.000 8.042 ( 0.000 0.000 0.000) 0.000 8.042 ( 0.000 0.000 0.000) 0.000 8.064 ( 0.000 0.000 0.000) 0.000 8.064 ( 0.000 0.000 0.000) 0.000 8.064 ( 0.000 0.000 0.000) 0.000 8.190 ( 0.000 0.000 0.000) 0.000 8.273 ( 0.000 0.000 0.000) 0.000 8.273 ( 0.000 0.000 0.000) 0.000 8.273 ( 0.000 0.000 0.000) 0.000 8.440 ( 0.000 0.000 0.000) 0.000 8.440 ( 0.000 0.000 0.000) 0.000 8.440 ( 0.000 0.000 0.000) 0.000 8.458 ( 0.000 0.000 0.000) 0.000 8.458 ( 0.000 0.000 0.000) 0.000 8.458 ( 0.000 0.000 0.000) 0.000 8.465 ( 0.000 0.000 0.000) 0.000 8.504 ( 0.000 0.000 0.000) 0.000 8.504 ( 0.000 0.000 0.000) 0.000 8.505 ( 0.000 0.000 0.000) 0.000 8.505 ( 0.000 0.000 0.000) 0.000 8.505 ( 0.000 0.000 0.000) 0.000 9.474 ( 0.000 0.000 0.000) 0.000 9.474 ( 0.000 0.000 0.000) 0.000 9.474 ( 0.000 0.000 0.000) 0.000 9.589 ( 0.000 0.000 0.000) 0.000 9.589 ( 0.000 0.000 0.000) 0.000 9.610 ( 0.000 0.000 0.000) 0.000 9.610 ( 0.000 0.000 0.000) 0.000 9.610 ( 0.000 0.000 0.000) 0.000 10.110 ( 0.000 0.000 0.000) 0.000 10.110 ( 0.000 0.000 0.000) 0.000 10.110 ( 0.000 0.000 0.000) 0.000 10.187 ( 0.000 0.000 0.000) 0.000 10.187 ( 0.000 0.000 0.000) 0.000 10.187 ( 0.000 0.000 0.000) 0.000 10.229 ( 0.000 0.000 0.000) 0.000 10.229 ( 0.000 0.000 0.000) 0.000 10.248 ( 0.000 0.000 0.000) 0.000 10.295 ( 0.000 0.000 0.000) 0.000 10.295 ( 0.000 0.000 0.000) 0.000 10.295 ( 0.000 0.000 0.000) 0.000 10.344 ( 0.000 0.000 0.000) 0.000 10.344 ( 0.000 0.000 0.000) 0.000 10.344 ( 0.000 0.000 0.000) 0.000 10.413 ( 0.000 0.000 0.000) 0.000 10.413 ( 0.000 0.000 0.000) 0.000 10.413 ( 0.000 0.000 0.000) 0.000 10.505 ( 0.000 0.000 0.000) 0.000 10.511 ( 0.000 0.000 0.000) 0.000 10.511 ( 0.000 0.000 0.000) 0.000 10.561 ( 0.000 0.000 0.000) 0.000 10.589 ( 0.000 0.000 0.000) 0.000 10.589 ( 0.000 0.000 0.000) 0.000 10.589 ( 0.000 0.000 0.000) 0.000 10.759 ( 0.000 0.000 0.000) 0.000 10.759 ( 0.000 0.000 0.000) 0.000 10.759 ( 0.000 0.000 0.000) 0.000 10.884 ( 0.000 0.000 0.000) 0.000 10.991 ( 0.000 0.000 0.000) 0.000 10.991 ( 0.000 0.000 0.000) 0.000 10.991 ( 0.000 0.000 0.000) 0.000 11.112 ( 0.000 0.000 0.000) 0.000 11.112 ( 0.000 0.000 0.000) 0.000 11.301 ( 0.000 0.000 0.000) 0.000 11.301 ( 0.000 0.000 0.000) 0.000 11.301 ( 0.000 0.000 0.000) 0.000 11.317 ( 0.000 0.000 0.000) 0.000 11.317 ( 0.000 0.000 0.000) 0.000 11.317 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 18.103 0.000 0.000) 18.103 0.401 ( 19.453 0.000 0.000) 19.453 0.570 ( 27.749 0.000 0.000) 27.749 0.998 ( -12.071 0.000 0.000) 12.071 1.068 ( -12.689 0.000 0.000) 12.689 1.140 ( -0.508 0.000 0.000) 0.508 1.176 ( 2.077 0.000 0.000) 2.077 1.201 ( -2.152 0.000 0.000) 2.152 1.278 ( -0.993 0.000 0.000) 0.993 1.372 ( 1.821 0.000 0.000) 1.821 1.398 ( 4.766 0.000 0.000) 4.766 1.406 ( 2.384 0.000 0.000) 2.384 1.415 ( 6.487 0.000 0.000) 6.487 1.459 ( 7.779 0.000 0.000) 7.779 1.548 ( -14.081 0.000 0.000) 14.081 1.590 ( 10.167 0.000 0.000) 10.167 1.661 ( -5.460 0.000 0.000) 5.460 1.690 ( -4.008 0.000 0.000) 4.008 1.698 ( -6.171 0.000 0.000) 6.171 1.723 ( -3.576 0.000 0.000) 3.576 1.771 ( -1.273 0.000 0.000) 1.273 1.925 ( -3.875 0.000 0.000) 3.875 1.948 ( 0.186 0.000 0.000) 0.186 1.985 ( 2.570 0.000 0.000) 2.570 2.024 ( 0.550 0.000 0.000) 0.550 2.116 ( -1.057 0.000 0.000) 1.057 2.124 ( -1.720 0.000 0.000) 1.720 2.129 ( -0.170 0.000 0.000) 0.170 2.418 ( -3.100 0.000 0.000) 3.100 2.427 ( -2.787 0.000 0.000) 2.787 2.484 ( 2.515 0.000 0.000) 2.515 2.634 ( -3.887 0.000 0.000) 3.887 2.722 ( -1.280 0.000 0.000) 1.280 2.733 ( -1.017 0.000 0.000) 1.017 2.743 ( -0.681 0.000 0.000) 0.681 2.744 ( -0.853 0.000 0.000) 0.853 2.789 ( 0.960 0.000 0.000) 0.960 2.790 ( 2.493 0.000 0.000) 2.493 2.792 ( 0.897 0.000 0.000) 0.897 2.830 ( 2.755 0.000 0.000) 2.755 2.839 ( 4.328 0.000 0.000) 4.328 2.855 ( 3.959 0.000 0.000) 3.959 2.944 ( -2.980 0.000 0.000) 2.980 2.954 ( -1.590 0.000 0.000) 1.590 2.968 ( -1.452 0.000 0.000) 1.452 2.995 ( -0.906 0.000 0.000) 0.906 3.012 ( 1.444 0.000 0.000) 1.444 3.046 ( -0.004 0.000 0.000) 0.004 3.101 ( 1.338 0.000 0.000) 1.338 3.178 ( 7.243 0.000 0.000) 7.243 3.182 ( -1.904 0.000 0.000) 1.904 3.234 ( 2.858 0.000 0.000) 2.858 3.246 ( 3.505 0.000 0.000) 3.505 3.469 ( -5.234 0.000 0.000) 5.234 3.480 ( -3.674 0.000 0.000) 3.674 3.491 ( -3.074 0.000 0.000) 3.074 3.856 ( 0.401 0.000 0.000) 0.401 3.872 ( 0.999 0.000 0.000) 0.999 3.874 ( 1.790 0.000 0.000) 1.790 3.915 ( -0.037 0.000 0.000) 0.037 3.920 ( -0.274 0.000 0.000) 0.274 3.946 ( 0.659 0.000 0.000) 0.659 3.955 ( 1.522 0.000 0.000) 1.522 4.017 ( -1.114 0.000 0.000) 1.114 4.021 ( -1.624 0.000 0.000) 1.624 4.026 ( 0.203 0.000 0.000) 0.203 4.029 ( -0.013 0.000 0.000) 0.013 4.031 ( -2.385 0.000 0.000) 2.385 4.041 ( 0.571 0.000 0.000) 0.571 4.042 ( 1.019 0.000 0.000) 1.019 4.069 ( -0.568 0.000 0.000) 0.568 4.102 ( -0.879 0.000 0.000) 0.879 4.105 ( 1.233 0.000 0.000) 1.233 4.132 ( 2.926 0.000 0.000) 2.926 4.133 ( 1.113 0.000 0.000) 1.113 4.180 ( -0.171 0.000 0.000) 0.171 4.191 ( 0.279 0.000 0.000) 0.279 4.191 ( 0.818 0.000 0.000) 0.818 4.208 ( -0.336 0.000 0.000) 0.336 4.216 ( 1.338 0.000 0.000) 1.338 4.232 ( 1.313 0.000 0.000) 1.313 4.237 ( 2.970 0.000 0.000) 2.970 4.272 ( -2.405 0.000 0.000) 2.405 4.305 ( -1.603 0.000 0.000) 1.603 4.313 ( -0.603 0.000 0.000) 0.603 4.329 ( -1.232 0.000 0.000) 1.232 4.329 ( -0.058 0.000 0.000) 0.058 4.333 ( -0.943 0.000 0.000) 0.943 4.334 ( 0.552 0.000 0.000) 0.552 4.343 ( 1.053 0.000 0.000) 1.053 4.366 ( 0.919 0.000 0.000) 0.919 4.375 ( -1.996 0.000 0.000) 1.996 4.396 ( -0.681 0.000 0.000) 0.681 4.403 ( -0.763 0.000 0.000) 0.763 4.416 ( 0.305 0.000 0.000) 0.305 4.416 ( 0.053 0.000 0.000) 0.053 4.536 ( 0.116 0.000 0.000) 0.116 4.537 ( 0.141 0.000 0.000) 0.141 4.539 ( 0.476 0.000 0.000) 0.476 4.583 ( -1.511 0.000 0.000) 1.511 4.667 ( -0.071 0.000 0.000) 0.071 4.674 ( 0.384 0.000 0.000) 0.384 4.682 ( 1.138 0.000 0.000) 1.138 4.701 ( -0.990 0.000 0.000) 0.990 4.702 ( -0.592 0.000 0.000) 0.592 4.717 ( 0.440 0.000 0.000) 0.440 4.733 ( -1.143 0.000 0.000) 1.143 4.742 ( -0.509 0.000 0.000) 0.509 4.751 ( 2.401 0.000 0.000) 2.401 4.759 ( 0.468 0.000 0.000) 0.468 4.770 ( 1.304 0.000 0.000) 1.304 4.771 ( 1.464 0.000 0.000) 1.464 4.785 ( 0.661 0.000 0.000) 0.661 4.791 ( 1.056 0.000 0.000) 1.056 4.823 ( -0.221 0.000 0.000) 0.221 4.830 ( 0.096 0.000 0.000) 0.096 4.830 ( 0.096 0.000 0.000) 0.096 4.893 ( 0.211 0.000 0.000) 0.211 4.895 ( -1.386 0.000 0.000) 1.386 4.906 ( 0.595 0.000 0.000) 0.595 4.912 ( 1.079 0.000 0.000) 1.079 4.914 ( -1.553 0.000 0.000) 1.553 4.916 ( 2.542 0.000 0.000) 2.542 4.933 ( -0.351 0.000 0.000) 0.351 4.936 ( 0.016 0.000 0.000) 0.016 5.074 ( -3.658 0.000 0.000) 3.658 5.083 ( -2.663 0.000 0.000) 2.663 5.084 ( -2.594 0.000 0.000) 2.594 6.301 ( 0.202 0.000 0.000) 0.202 6.303 ( 0.421 0.000 0.000) 0.421 6.331 ( 3.173 0.000 0.000) 3.173 6.348 ( 0.100 0.000 0.000) 0.100 6.355 ( 0.305 0.000 0.000) 0.305 6.384 ( 3.262 0.000 0.000) 3.262 6.388 ( 3.574 0.000 0.000) 3.574 6.472 ( 0.105 0.000 0.000) 0.105 6.492 ( -1.114 0.000 0.000) 1.114 6.496 ( -0.504 0.000 0.000) 0.504 6.503 ( 0.179 0.000 0.000) 0.179 6.520 ( 0.471 0.000 0.000) 0.471 6.529 ( -1.286 0.000 0.000) 1.286 6.590 ( -3.233 0.000 0.000) 3.233 6.590 ( -2.753 0.000 0.000) 2.753 6.608 ( -1.426 0.000 0.000) 1.426 7.159 ( -0.053 0.000 0.000) 0.053 7.160 ( 0.029 0.000 0.000) 0.029 7.161 ( 0.007 0.000 0.000) 0.007 7.171 ( -0.586 0.000 0.000) 0.586 7.180 ( 0.160 0.000 0.000) 0.160 7.189 ( -0.160 0.000 0.000) 0.160 7.205 ( 2.468 0.000 0.000) 2.468 7.324 ( -2.278 0.000 0.000) 2.278 7.381 ( -0.539 0.000 0.000) 0.539 7.382 ( -0.574 0.000 0.000) 0.574 7.382 ( -0.716 0.000 0.000) 0.716 7.392 ( -0.555 0.000 0.000) 0.555 7.403 ( 1.133 0.000 0.000) 1.133 7.420 ( 0.729 0.000 0.000) 0.729 7.422 ( 0.670 0.000 0.000) 0.670 7.429 ( 1.325 0.000 0.000) 1.325 7.455 ( -0.582 0.000 0.000) 0.582 7.459 ( -0.522 0.000 0.000) 0.522 7.460 ( -0.961 0.000 0.000) 0.961 7.473 ( -0.572 0.000 0.000) 0.572 7.478 ( -0.110 0.000 0.000) 0.110 7.481 ( -0.102 0.000 0.000) 0.102 7.495 ( 0.827 0.000 0.000) 0.827 7.496 ( 0.835 0.000 0.000) 0.835 8.037 ( 0.017 0.000 0.000) 0.017 8.040 ( -0.110 0.000 0.000) 0.110 8.041 ( 0.406 0.000 0.000) 0.406 8.044 ( 0.231 0.000 0.000) 0.231 8.049 ( 0.071 0.000 0.000) 0.071 8.060 ( -0.343 0.000 0.000) 0.343 8.063 ( -0.045 0.000 0.000) 0.045 8.067 ( -0.199 0.000 0.000) 0.199 8.200 ( 0.979 0.000 0.000) 0.979 8.258 ( -1.348 0.000 0.000) 1.348 8.270 ( -0.173 0.000 0.000) 0.173 8.274 ( -0.272 0.000 0.000) 0.272 8.444 ( 0.320 0.000 0.000) 0.320 8.449 ( 0.670 0.000 0.000) 0.670 8.451 ( 0.854 0.000 0.000) 0.854 8.457 ( -0.054 0.000 0.000) 0.054 8.463 ( 0.463 0.000 0.000) 0.463 8.463 ( 0.553 0.000 0.000) 0.553 8.464 ( -0.130 0.000 0.000) 0.130 8.498 ( -0.642 0.000 0.000) 0.642 8.500 ( -0.548 0.000 0.000) 0.548 8.500 ( -0.547 0.000 0.000) 0.547 8.504 ( -0.021 0.000 0.000) 0.021 8.505 ( -0.053 0.000 0.000) 0.053 9.485 ( 0.979 0.000 0.000) 0.979 9.486 ( 1.033 0.000 0.000) 1.033 9.490 ( 1.562 0.000 0.000) 1.562 9.572 ( -1.653 0.000 0.000) 1.653 9.590 ( -1.676 0.000 0.000) 1.676 9.592 ( -1.599 0.000 0.000) 1.599 9.593 ( 0.355 0.000 0.000) 0.355 9.608 ( -0.230 0.000 0.000) 0.230 10.127 ( 1.392 0.000 0.000) 1.392 10.129 ( 1.089 0.000 0.000) 1.089 10.140 ( 2.693 0.000 0.000) 2.693 10.196 ( 0.809 0.000 0.000) 0.809 10.210 ( 1.905 0.000 0.000) 1.905 10.227 ( -0.522 0.000 0.000) 0.522 10.242 ( 1.028 0.000 0.000) 1.028 10.246 ( -0.706 0.000 0.000) 0.706 10.252 ( 0.311 0.000 0.000) 0.311 10.289 ( -0.661 0.000 0.000) 0.661 10.289 ( -0.602 0.000 0.000) 0.602 10.292 ( -0.953 0.000 0.000) 0.953 10.350 ( 0.665 0.000 0.000) 0.665 10.361 ( 1.811 0.000 0.000) 1.811 10.422 ( 0.833 0.000 0.000) 0.833 10.425 ( 1.201 0.000 0.000) 1.201 10.428 ( 1.312 0.000 0.000) 1.312 10.460 ( -4.096 0.000 0.000) 4.096 10.499 ( -0.740 0.000 0.000) 0.740 10.513 ( -3.189 0.000 0.000) 3.189 10.516 ( -4.880 0.000 0.000) 4.880 10.524 ( 1.705 0.000 0.000) 1.705 10.561 ( -2.504 0.000 0.000) 2.504 10.600 ( 1.148 0.000 0.000) 1.148 10.630 ( 2.439 0.000 0.000) 2.439 10.686 ( -5.486 0.000 0.000) 5.486 10.717 ( -3.367 0.000 0.000) 3.367 10.742 ( -1.688 0.000 0.000) 1.688 10.974 ( 5.761 0.000 0.000) 5.761 11.004 ( 1.159 0.000 0.000) 1.159 11.049 ( 4.965 0.000 0.000) 4.965 11.066 ( 5.606 0.000 0.000) 5.606 11.113 ( 0.657 0.000 0.000) 0.657 11.154 ( 3.621 0.000 0.000) 3.621 11.270 ( -2.988 0.000 0.000) 2.988 11.273 ( -3.263 0.000 0.000) 3.263 11.283 ( -2.616 0.000 0.000) 2.616 11.288 ( -2.308 0.000 0.000) 2.308 11.309 ( 0.058 0.000 0.000) 0.058 11.316 ( -0.072 0.000 0.000) 0.072 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -16.262 0.000 0.000) 16.262 0.712 ( 16.262 0.000 0.000) 16.262 0.761 ( -16.265 0.000 0.000) 16.265 0.761 ( 16.265 0.000 0.000) 16.265 1.101 ( -23.360 0.000 0.000) 23.360 1.101 ( 23.360 0.000 0.000) 23.360 1.154 ( -1.906 0.000 0.000) 1.906 1.154 ( 1.906 0.000 0.000) 1.906 1.232 ( -3.183 0.000 0.000) 3.183 1.232 ( 3.183 0.000 0.000) 3.183 1.476 ( -1.110 0.000 0.000) 1.110 1.476 ( 1.110 0.000 0.000) 1.110 1.518 ( -4.038 0.000 0.000) 4.038 1.518 ( 4.038 0.000 0.000) 4.038 1.549 ( -0.231 0.000 0.000) 0.231 1.549 ( 0.231 0.000 0.000) 0.231 1.597 ( -0.063 0.000 0.000) 0.063 1.597 ( 0.063 0.000 0.000) 0.063 1.692 ( -4.019 0.000 0.000) 4.019 1.692 ( 4.019 0.000 0.000) 4.019 1.799 ( -8.552 0.000 0.000) 8.552 1.799 ( 8.552 0.000 0.000) 8.552 1.995 ( -3.332 0.000 0.000) 3.332 1.995 ( 3.332 0.000 0.000) 3.332 2.057 ( -4.209 0.000 0.000) 4.209 2.057 ( 4.209 0.000 0.000) 4.209 2.117 ( -0.989 0.000 0.000) 0.989 2.117 ( 0.989 0.000 0.000) 0.989 2.385 ( -0.487 0.000 0.000) 0.487 2.385 ( 0.487 0.000 0.000) 0.487 2.552 ( -4.023 0.000 0.000) 4.023 2.552 ( 4.023 0.000 0.000) 4.023 2.716 ( -0.484 0.000 0.000) 0.484 2.716 ( 0.484 0.000 0.000) 0.484 2.736 ( -0.036 0.000 0.000) 0.036 2.736 ( 0.036 0.000 0.000) 0.036 2.802 ( -0.082 0.000 0.000) 0.082 2.802 ( 0.082 0.000 0.000) 0.082 2.850 ( -2.279 0.000 0.000) 2.279 2.850 ( 2.279 0.000 0.000) 2.279 2.893 ( -0.816 0.000 0.000) 0.816 2.893 ( 0.816 0.000 0.000) 0.816 2.925 ( -2.865 0.000 0.000) 2.865 2.925 ( 2.865 0.000 0.000) 2.865 2.956 ( -2.359 0.000 0.000) 2.359 2.956 ( 2.359 0.000 0.000) 2.359 3.038 ( -0.919 0.000 0.000) 0.919 3.038 ( 0.919 0.000 0.000) 0.919 3.138 ( -2.233 0.000 0.000) 2.233 3.138 ( 2.233 0.000 0.000) 2.233 3.287 ( -0.957 0.000 0.000) 0.957 3.287 ( 0.957 0.000 0.000) 0.957 3.334 ( -7.814 0.000 0.000) 7.814 3.334 ( 7.814 0.000 0.000) 7.814 3.435 ( -0.894 0.000 0.000) 0.894 3.435 ( 0.894 0.000 0.000) 0.894 3.868 ( -0.698 0.000 0.000) 0.698 3.868 ( 0.698 0.000 0.000) 0.698 3.906 ( -1.077 0.000 0.000) 1.077 3.906 ( 1.077 0.000 0.000) 1.077 3.942 ( -1.256 0.000 0.000) 1.256 3.942 ( 1.256 0.000 0.000) 1.256 3.985 ( -1.647 0.000 0.000) 1.647 3.985 ( 1.647 0.000 0.000) 1.647 4.006 ( -0.192 0.000 0.000) 0.192 4.006 ( 0.192 0.000 0.000) 0.192 4.037 ( -0.635 0.000 0.000) 0.635 4.037 ( 0.635 0.000 0.000) 0.635 4.046 ( -1.476 0.000 0.000) 1.476 4.046 ( 1.476 0.000 0.000) 1.476 4.073 ( -1.766 0.000 0.000) 1.766 4.073 ( 1.766 0.000 0.000) 1.766 4.131 ( -1.026 0.000 0.000) 1.026 4.131 ( 1.026 0.000 0.000) 1.026 4.173 ( -0.891 0.000 0.000) 0.891 4.173 ( 0.891 0.000 0.000) 0.891 4.199 ( -0.526 0.000 0.000) 0.526 4.199 ( 0.526 0.000 0.000) 0.526 4.221 ( -2.302 0.000 0.000) 2.302 4.221 ( 2.302 0.000 0.000) 2.302 4.259 ( -2.699 0.000 0.000) 2.699 4.259 ( 2.699 0.000 0.000) 2.699 4.265 ( -1.212 0.000 0.000) 1.212 4.265 ( 1.212 0.000 0.000) 1.212 4.311 ( -0.471 0.000 0.000) 0.471 4.311 ( 0.471 0.000 0.000) 0.471 4.329 ( -2.168 0.000 0.000) 2.168 4.329 ( 2.168 0.000 0.000) 2.168 4.338 ( -0.247 0.000 0.000) 0.247 4.338 ( 0.247 0.000 0.000) 0.247 4.371 ( -1.574 0.000 0.000) 1.574 4.371 ( 1.574 0.000 0.000) 1.574 4.384 ( -1.003 0.000 0.000) 1.003 4.384 ( 1.003 0.000 0.000) 1.003 4.418 ( -0.080 0.000 0.000) 0.080 4.418 ( 0.080 0.000 0.000) 0.080 4.537 ( -0.045 0.000 0.000) 0.045 4.537 ( 0.045 0.000 0.000) 0.045 4.555 ( -1.166 0.000 0.000) 1.166 4.555 ( 1.166 0.000 0.000) 1.166 4.674 ( -0.572 0.000 0.000) 0.572 4.674 ( 0.572 0.000 0.000) 0.572 4.691 ( -0.356 0.000 0.000) 0.356 4.691 ( 0.356 0.000 0.000) 0.356 4.708 ( -1.338 0.000 0.000) 1.338 4.708 ( 1.338 0.000 0.000) 1.338 4.729 ( -0.704 0.000 0.000) 0.704 4.729 ( 0.704 0.000 0.000) 0.704 4.769 ( -0.365 0.000 0.000) 0.365 4.769 ( 0.365 0.000 0.000) 0.365 4.793 ( -0.131 0.000 0.000) 0.131 4.793 ( 0.131 0.000 0.000) 0.131 4.812 ( -0.899 0.000 0.000) 0.899 4.812 ( 0.899 0.000 0.000) 0.899 4.823 ( -0.054 0.000 0.000) 0.054 4.823 ( 0.054 0.000 0.000) 0.054 4.835 ( -3.752 0.000 0.000) 3.752 4.835 ( 3.752 0.000 0.000) 3.752 4.900 ( -0.407 0.000 0.000) 0.407 4.900 ( 0.407 0.000 0.000) 0.407 4.924 ( -0.662 0.000 0.000) 0.662 4.924 ( 0.662 0.000 0.000) 0.662 4.936 ( -0.525 0.000 0.000) 0.525 4.936 ( 0.525 0.000 0.000) 0.525 4.988 ( -4.438 0.000 0.000) 4.438 4.988 ( 4.438 0.000 0.000) 4.438 5.045 ( -0.096 0.000 0.000) 0.096 5.045 ( 0.096 0.000 0.000) 0.096 6.305 ( -0.134 0.000 0.000) 0.134 6.305 ( 0.134 0.000 0.000) 0.134 6.350 ( -0.065 0.000 0.000) 0.065 6.350 ( 0.065 0.000 0.000) 0.065 6.411 ( -3.099 0.000 0.000) 3.099 6.411 ( 3.099 0.000 0.000) 3.099 6.465 ( -3.035 0.000 0.000) 3.035 6.465 ( 3.035 0.000 0.000) 3.035 6.489 ( -0.976 0.000 0.000) 0.976 6.489 ( 0.976 0.000 0.000) 0.976 6.500 ( -2.338 0.000 0.000) 2.338 6.500 ( 2.338 0.000 0.000) 2.338 6.518 ( -1.325 0.000 0.000) 1.325 6.518 ( 1.325 0.000 0.000) 1.325 6.576 ( -1.343 0.000 0.000) 1.343 6.576 ( 1.343 0.000 0.000) 1.343 7.161 ( -0.007 0.000 0.000) 0.007 7.161 ( 0.007 0.000 0.000) 0.007 7.161 ( -0.319 0.000 0.000) 0.319 7.161 ( 0.319 0.000 0.000) 0.319 7.185 ( -0.291 0.000 0.000) 0.291 7.185 ( 0.291 0.000 0.000) 0.291 7.266 ( -3.318 0.000 0.000) 3.318 7.266 ( 3.318 0.000 0.000) 3.318 7.375 ( -0.008 0.000 0.000) 0.008 7.375 ( 0.008 0.000 0.000) 0.008 7.381 ( -0.368 0.000 0.000) 0.368 7.381 ( 0.368 0.000 0.000) 0.368 7.424 ( -0.609 0.000 0.000) 0.609 7.424 ( 0.609 0.000 0.000) 0.609 7.437 ( -1.090 0.000 0.000) 1.090 7.437 ( 1.090 0.000 0.000) 1.090 7.450 ( -0.226 0.000 0.000) 0.226 7.450 ( 0.226 0.000 0.000) 0.226 7.457 ( -0.773 0.000 0.000) 0.773 7.457 ( 0.773 0.000 0.000) 0.773 7.478 ( -0.117 0.000 0.000) 0.117 7.478 ( 0.117 0.000 0.000) 0.117 7.504 ( -0.013 0.000 0.000) 0.013 7.504 ( 0.013 0.000 0.000) 0.013 8.038 ( -0.096 0.000 0.000) 0.096 8.038 ( 0.096 0.000 0.000) 0.096 8.049 ( -0.124 0.000 0.000) 0.124 8.049 ( 0.124 0.000 0.000) 0.124 8.051 ( -0.519 0.000 0.000) 0.519 8.051 ( 0.519 0.000 0.000) 0.519 8.063 ( -0.097 0.000 0.000) 0.097 8.063 ( 0.097 0.000 0.000) 0.097 8.227 ( -1.580 0.000 0.000) 1.580 8.227 ( 1.580 0.000 0.000) 1.580 8.269 ( -0.120 0.000 0.000) 0.120 8.269 ( 0.120 0.000 0.000) 0.120 8.451 ( -0.304 0.000 0.000) 0.304 8.451 ( 0.304 0.000 0.000) 0.304 8.459 ( -0.349 0.000 0.000) 0.349 8.459 ( 0.349 0.000 0.000) 0.349 8.469 ( -0.293 0.000 0.000) 0.293 8.469 ( 0.293 0.000 0.000) 0.293 8.480 ( -1.015 0.000 0.000) 1.015 8.480 ( 1.015 0.000 0.000) 1.015 8.490 ( -0.037 0.000 0.000) 0.037 8.490 ( 0.037 0.000 0.000) 0.037 8.504 ( -0.029 0.000 0.000) 0.029 8.504 ( 0.029 0.000 0.000) 0.029 9.501 ( -0.074 0.000 0.000) 0.074 9.501 ( 0.074 0.000 0.000) 0.074 9.531 ( -2.269 0.000 0.000) 2.269 9.531 ( 2.269 0.000 0.000) 2.269 9.567 ( -0.110 0.000 0.000) 0.110 9.567 ( 0.110 0.000 0.000) 0.110 9.601 ( -0.413 0.000 0.000) 0.413 9.601 ( 0.413 0.000 0.000) 0.413 10.145 ( -0.071 0.000 0.000) 0.071 10.145 ( 0.071 0.000 0.000) 0.071 10.197 ( -2.494 0.000 0.000) 2.494 10.197 ( 2.494 0.000 0.000) 2.494 10.221 ( -1.652 0.000 0.000) 1.652 10.221 ( 1.652 0.000 0.000) 1.652 10.244 ( -1.050 0.000 0.000) 1.050 10.244 ( 1.050 0.000 0.000) 1.050 10.269 ( -1.214 0.000 0.000) 1.214 10.269 ( 1.214 0.000 0.000) 1.214 10.280 ( -0.021 0.000 0.000) 0.021 10.280 ( 0.021 0.000 0.000) 0.021 10.381 ( -2.860 0.000 0.000) 2.860 10.381 ( 2.860 0.000 0.000) 2.860 10.419 ( -4.017 0.000 0.000) 4.017 10.419 ( 4.017 0.000 0.000) 4.017 10.442 ( -0.802 0.000 0.000) 0.802 10.442 ( 0.802 0.000 0.000) 0.802 10.461 ( -2.315 0.000 0.000) 2.315 10.461 ( 2.315 0.000 0.000) 2.315 10.507 ( -2.254 0.000 0.000) 2.254 10.507 ( 2.254 0.000 0.000) 2.254 10.584 ( -4.296 0.000 0.000) 4.296 10.584 ( 4.296 0.000 0.000) 4.296 10.635 ( -2.160 0.000 0.000) 2.160 10.635 ( 2.160 0.000 0.000) 2.160 10.700 ( -2.072 0.000 0.000) 2.072 10.700 ( 2.072 0.000 0.000) 2.072 11.025 ( -0.421 0.000 0.000) 0.421 11.025 ( 0.421 0.000 0.000) 0.421 11.139 ( -1.577 0.000 0.000) 1.577 11.139 ( 1.577 0.000 0.000) 1.577 11.179 ( -5.416 0.000 0.000) 5.416 11.179 ( 5.416 0.000 0.000) 5.416 11.222 ( -1.302 0.000 0.000) 1.302 11.222 ( 1.302 0.000 0.000) 1.302 11.230 ( -3.566 0.000 0.000) 3.566 11.230 ( 3.566 0.000 0.000) 3.566 11.313 ( -0.223 0.000 0.000) 0.223 11.313 ( 0.223 0.000 0.000) 0.223 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 10.921 13.221 0.000) 17.148 0.542 ( 14.177 12.074 0.000) 18.622 0.819 ( 17.062 17.168 0.000) 24.204 1.015 ( -5.889 -2.492 0.000) 6.394 1.067 ( -1.392 -5.775 0.000) 5.941 1.076 ( -0.234 -3.779 0.000) 3.786 1.125 ( -8.285 1.585 0.000) 8.435 1.213 ( 2.967 -3.669 0.000) 4.718 1.232 ( 2.965 -3.398 0.000) 4.510 1.273 ( -5.017 0.180 0.000) 5.020 1.367 ( -1.040 1.602 0.000) 1.910 1.449 ( -1.402 2.602 0.000) 2.956 1.496 ( -0.678 -5.645 0.000) 5.686 1.532 ( -1.589 0.938 0.000) 1.845 1.555 ( 5.145 -3.670 0.000) 6.319 1.569 ( -2.259 3.921 0.000) 4.526 1.609 ( -0.664 0.063 0.000) 0.667 1.623 ( -6.157 -3.946 0.000) 7.313 1.653 ( 0.486 1.192 0.000) 1.287 1.724 ( 1.089 -4.292 0.000) 4.428 1.754 ( -1.917 -0.226 0.000) 1.930 1.903 ( -5.079 0.022 0.000) 5.079 1.920 ( 0.867 -3.252 0.000) 3.365 2.015 ( 2.531 2.631 0.000) 3.651 2.034 ( 0.084 -1.294 0.000) 1.297 2.103 ( -1.021 0.434 0.000) 1.109 2.123 ( -0.202 -1.187 0.000) 1.204 2.135 ( -0.573 0.395 0.000) 0.696 2.403 ( -1.324 -0.866 0.000) 1.582 2.456 ( 3.281 -2.654 0.000) 4.220 2.456 ( -2.677 2.774 0.000) 3.855 2.602 ( -2.707 -3.218 0.000) 4.205 2.711 ( -1.589 0.509 0.000) 1.668 2.721 ( -1.174 0.374 0.000) 1.232 2.743 ( 1.753 -1.096 0.000) 2.067 2.765 ( 1.413 -1.692 0.000) 2.204 2.782 ( 0.640 2.264 0.000) 2.353 2.807 ( 2.616 0.595 0.000) 2.683 2.829 ( -0.959 4.197 0.000) 4.305 2.848 ( 3.093 -0.050 0.000) 3.093 2.866 ( 1.006 2.555 0.000) 2.746 2.871 ( 3.002 2.742 0.000) 4.065 2.923 ( -1.201 -2.502 0.000) 2.775 2.955 ( -2.028 0.422 0.000) 2.072 2.960 ( -1.018 -1.174 0.000) 1.554 2.992 ( 1.149 -1.622 0.000) 1.988 3.011 ( -1.584 0.786 0.000) 1.768 3.024 ( -0.431 -1.454 0.000) 1.517 3.152 ( 1.933 3.252 0.000) 3.783 3.189 ( 4.322 1.196 0.000) 4.485 3.210 ( -1.667 2.836 0.000) 3.290 3.243 ( 4.166 0.562 0.000) 4.204 3.268 ( 1.739 2.606 0.000) 3.133 3.431 ( -4.486 -3.156 0.000) 5.485 3.434 ( -2.984 -4.358 0.000) 5.281 3.461 ( -2.985 -2.695 0.000) 4.022 3.858 ( 0.145 0.120 0.000) 0.188 3.878 ( 0.624 -0.226 0.000) 0.663 3.880 ( -0.235 0.662 0.000) 0.702 3.899 ( -0.859 -0.565 0.000) 1.028 3.935 ( 1.319 0.327 0.000) 1.359 3.950 ( 0.659 1.721 0.000) 1.843 3.963 ( 1.444 0.586 0.000) 1.558 3.996 ( -0.830 -1.349 0.000) 1.584 4.018 ( -0.664 -0.188 0.000) 0.690 4.026 ( -0.118 -0.575 0.000) 0.587 4.035 ( -0.286 0.144 0.000) 0.321 4.037 ( 0.530 -0.536 0.000) 0.754 4.047 ( 0.210 1.681 0.000) 1.694 4.060 ( -0.778 1.178 0.000) 1.411 4.068 ( 1.043 -0.215 0.000) 1.065 4.097 ( -0.584 -0.308 0.000) 0.660 4.120 ( 1.346 -0.248 0.000) 1.369 4.130 ( 0.099 1.910 0.000) 1.913 4.130 ( 0.608 -0.462 0.000) 0.764 4.173 ( -0.717 -0.230 0.000) 0.753 4.199 ( 0.701 0.604 0.000) 0.925 4.215 ( 1.439 1.508 0.000) 2.085 4.221 ( 0.280 0.001 0.000) 0.280 4.230 ( 1.351 -0.038 0.000) 1.351 4.234 ( 2.059 1.080 0.000) 2.325 4.250 ( 0.263 2.696 0.000) 2.709 4.268 ( -1.355 -0.896 0.000) 1.624 4.298 ( 0.221 -1.003 0.000) 1.027 4.307 ( -0.964 0.739 0.000) 1.214 4.315 ( -1.141 -1.180 0.000) 1.641 4.317 ( 0.360 -0.989 0.000) 1.052 4.332 ( -0.202 -0.631 0.000) 0.663 4.335 ( -0.416 0.467 0.000) 0.626 4.344 ( 0.203 -0.831 0.000) 0.855 4.365 ( 0.091 0.800 0.000) 0.805 4.367 ( -0.916 -1.202 0.000) 1.511 4.393 ( -0.990 0.434 0.000) 1.080 4.400 ( -0.717 -1.042 0.000) 1.264 4.408 ( 0.334 -0.831 0.000) 0.895 4.409 ( -0.704 -0.370 0.000) 0.795 4.535 ( 0.002 -0.072 0.000) 0.072 4.537 ( -0.144 0.180 0.000) 0.231 4.538 ( 0.151 -0.109 0.000) 0.186 4.568 ( -1.264 -1.244 0.000) 1.773 4.675 ( 0.226 0.681 0.000) 0.718 4.683 ( 0.875 0.304 0.000) 0.926 4.683 ( 0.339 0.694 0.000) 0.772 4.698 ( 0.186 -0.603 0.000) 0.631 4.710 ( -0.648 0.764 0.000) 1.002 4.711 ( 0.399 -0.295 0.000) 0.496 4.726 ( -0.605 -1.036 0.000) 1.200 4.736 ( -0.564 -0.222 0.000) 0.606 4.765 ( -0.016 0.943 0.000) 0.943 4.769 ( 0.741 0.415 0.000) 0.849 4.777 ( 2.332 1.460 0.000) 2.752 4.788 ( 0.318 0.503 0.000) 0.595 4.788 ( 1.178 1.278 0.000) 1.738 4.798 ( 0.908 1.008 0.000) 1.357 4.825 ( -0.580 -0.174 0.000) 0.606 4.828 ( -0.266 -0.169 0.000) 0.315 4.829 ( 0.246 -0.249 0.000) 0.350 4.882 ( -0.393 -0.766 0.000) 0.861 4.900 ( -1.422 0.570 0.000) 1.532 4.903 ( 1.221 -0.552 0.000) 1.340 4.912 ( -1.393 -0.031 0.000) 1.393 4.919 ( 0.548 0.037 0.000) 0.549 4.920 ( 0.490 -1.057 0.000) 1.165 4.940 ( 0.707 0.909 0.000) 1.152 4.942 ( 1.885 1.900 0.000) 2.676 5.028 ( -3.761 -2.487 0.000) 4.509 5.058 ( -1.660 -2.491 0.000) 2.994 5.081 ( -1.551 -1.545 0.000) 2.189 6.301 ( 0.170 0.253 0.000) 0.305 6.315 ( -0.598 1.400 0.000) 1.523 6.327 ( 2.123 -0.873 0.000) 2.295 6.354 ( 0.158 0.053 0.000) 0.167 6.379 ( 0.118 3.189 0.000) 3.191 6.384 ( 2.567 0.625 0.000) 2.642 6.434 ( 3.772 3.760 0.000) 5.326 6.474 ( -1.758 -1.954 0.000) 2.629 6.474 ( 0.272 0.325 0.000) 0.424 6.493 ( 0.145 -0.602 0.000) 0.620 6.499 ( -0.441 0.195 0.000) 0.482 6.514 ( -0.906 -0.854 0.000) 1.245 6.543 ( -1.409 0.990 0.000) 1.723 6.545 ( -0.967 -2.891 0.000) 3.049 6.587 ( -0.421 -2.132 0.000) 2.174 6.596 ( -1.938 -0.635 0.000) 2.039 7.161 ( 0.143 0.119 0.000) 0.186 7.161 ( 0.097 0.087 0.000) 0.130 7.163 ( 0.144 0.100 0.000) 0.176 7.173 ( -0.321 0.005 0.000) 0.321 7.186 ( 0.374 -0.140 0.000) 0.400 7.199 ( -0.458 2.020 0.000) 2.071 7.200 ( 1.788 -0.426 0.000) 1.839 7.303 ( -2.008 -2.001 0.000) 2.835 7.379 ( 0.013 -0.012 0.000) 0.018 7.379 ( -0.203 -0.020 0.000) 0.204 7.392 ( -0.141 0.471 0.000) 0.492 7.394 ( 0.147 -0.144 0.000) 0.206 7.401 ( 0.862 -0.119 0.000) 0.870 7.417 ( -0.024 0.449 0.000) 0.450 7.425 ( -0.575 0.275 0.000) 0.638 7.435 ( 0.634 -0.021 0.000) 0.635 7.446 ( -0.434 -0.715 0.000) 0.836 7.450 ( -0.610 -0.064 0.000) 0.613 7.458 ( 0.166 -0.311 0.000) 0.352 7.476 ( -0.124 -0.174 0.000) 0.214 7.479 ( -0.024 -0.485 0.000) 0.486 7.486 ( -0.669 0.887 0.000) 1.111 7.491 ( 0.677 -0.373 0.000) 0.773 7.498 ( 0.165 0.259 0.000) 0.307 8.039 ( 0.041 0.103 0.000) 0.111 8.042 ( 0.318 0.036 0.000) 0.320 8.043 ( -0.153 0.238 0.000) 0.283 8.045 ( 0.276 0.129 0.000) 0.304 8.050 ( 0.117 0.072 0.000) 0.137 8.059 ( -0.082 -0.337 0.000) 0.347 8.059 ( -0.326 -0.096 0.000) 0.340 8.064 ( -0.267 -0.217 0.000) 0.344 8.210 ( 0.914 0.911 0.000) 1.290 8.259 ( 0.113 -1.061 0.000) 1.067 8.259 ( -1.055 0.110 0.000) 1.061 8.270 ( -0.325 -0.315 0.000) 0.453 8.449 ( 0.342 0.325 0.000) 0.472 8.453 ( 0.197 0.319 0.000) 0.375 8.454 ( 0.313 0.195 0.000) 0.369 8.460 ( -0.132 0.098 0.000) 0.164 8.463 ( 0.589 0.142 0.000) 0.606 8.467 ( 0.212 0.507 0.000) 0.549 8.468 ( 0.513 0.435 0.000) 0.672 8.494 ( -0.416 -0.484 0.000) 0.638 8.496 ( -0.335 -0.350 0.000) 0.485 8.498 ( -0.538 -0.071 0.000) 0.543 8.500 ( -0.024 -0.436 0.000) 0.437 8.501 ( -0.214 -0.172 0.000) 0.274 9.491 ( 0.872 0.789 0.000) 1.176 9.502 ( 0.873 1.421 0.000) 1.668 9.506 ( 1.602 1.121 0.000) 1.955 9.568 ( -1.061 -0.661 0.000) 1.250 9.573 ( -1.147 -1.417 0.000) 1.823 9.579 ( -0.238 -0.668 0.000) 0.710 9.591 ( -1.585 -0.184 0.000) 1.595 9.595 ( -0.161 -1.333 0.000) 1.343 10.137 ( 0.371 1.123 0.000) 1.183 10.143 ( 0.375 1.422 0.000) 1.471 10.161 ( 2.672 1.582 0.000) 3.106 10.194 ( -0.865 -0.163 0.000) 0.880 10.207 ( 2.119 -0.211 0.000) 2.130 10.230 ( -1.841 -1.841 0.000) 2.604 10.232 ( -0.337 0.151 0.000) 0.369 10.253 ( 0.329 0.018 0.000) 0.329 10.258 ( 0.964 1.415 0.000) 1.712 10.277 ( -0.761 -0.167 0.000) 0.779 10.290 ( 0.110 0.085 0.000) 0.138 10.297 ( 0.154 -0.040 0.000) 0.159 10.365 ( 0.727 1.748 0.000) 1.893 10.368 ( 1.865 0.739 0.000) 2.006 10.426 ( 0.227 0.527 0.000) 0.574 10.432 ( 0.541 1.072 0.000) 1.201 10.433 ( 0.292 0.160 0.000) 0.333 10.459 ( -1.814 -0.342 0.000) 1.846 10.483 ( 1.406 -2.908 0.000) 3.230 10.489 ( -2.157 -2.372 0.000) 3.206 10.500 ( -1.825 -1.796 0.000) 2.560 10.507 ( -0.846 0.222 0.000) 0.875 10.557 ( -3.161 0.475 0.000) 3.196 10.587 ( 2.135 -0.505 0.000) 2.194 10.644 ( -2.992 -2.093 0.000) 3.651 10.660 ( -0.773 0.970 0.000) 1.240 10.700 ( 0.748 -3.653 0.000) 3.729 10.718 ( -2.232 -0.338 0.000) 2.258 11.017 ( 4.282 3.312 0.000) 5.413 11.047 ( 0.541 4.232 0.000) 4.266 11.083 ( 5.619 0.946 0.000) 5.698 11.104 ( 2.838 4.214 0.000) 5.080 11.128 ( -0.257 1.872 0.000) 1.890 11.156 ( 2.237 0.887 0.000) 2.406 11.244 ( -2.834 -3.002 0.000) 4.129 11.253 ( -2.112 -1.653 0.000) 2.682 11.267 ( -1.843 -1.684 0.000) 2.497 11.289 ( 0.216 -2.697 0.000) 2.705 11.289 ( -2.184 0.045 0.000) 2.185 11.300 ( -0.818 -0.555 0.000) 0.989 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -15.913 5.225 0.000) 16.749 0.754 ( 15.913 5.225 0.000) 16.749 0.835 ( -13.857 6.691 0.000) 15.388 0.835 ( 13.857 6.691 0.000) 15.388 1.102 ( -1.354 -4.562 0.000) 4.758 1.102 ( 1.354 -4.562 0.000) 4.758 1.180 ( -12.147 4.764 0.000) 13.048 1.180 ( 12.147 4.764 0.000) 13.048 1.248 ( -0.240 -1.460 0.000) 1.479 1.248 ( 0.240 -1.460 0.000) 1.479 1.345 ( -0.052 -7.977 0.000) 7.977 1.345 ( 0.052 -7.977 0.000) 7.977 1.480 ( -2.093 0.666 0.000) 2.196 1.480 ( 2.093 0.666 0.000) 2.196 1.535 ( -2.386 -0.075 0.000) 2.387 1.535 ( 2.386 -0.075 0.000) 2.387 1.644 ( -0.355 -2.414 0.000) 2.439 1.644 ( 0.355 -2.414 0.000) 2.439 1.716 ( -0.466 -1.007 0.000) 1.109 1.716 ( 0.466 -1.007 0.000) 1.109 1.763 ( -7.764 2.340 0.000) 8.109 1.763 ( 7.764 2.340 0.000) 8.109 1.989 ( -4.575 -3.200 0.000) 5.583 1.989 ( 4.575 -3.200 0.000) 5.583 2.069 ( -2.506 2.214 0.000) 3.344 2.069 ( 2.506 2.214 0.000) 3.344 2.119 ( -0.143 0.227 0.000) 0.268 2.119 ( 0.143 0.227 0.000) 0.268 2.404 ( -1.748 2.089 0.000) 2.724 2.404 ( 1.748 2.089 0.000) 2.724 2.534 ( -4.023 -2.515 0.000) 4.744 2.534 ( 4.023 -2.515 0.000) 4.744 2.701 ( -0.493 1.118 0.000) 1.222 2.701 ( 0.493 1.118 0.000) 1.222 2.776 ( -0.827 -1.083 0.000) 1.363 2.776 ( 0.827 -1.083 0.000) 1.363 2.805 ( -1.358 3.328 0.000) 3.594 2.805 ( 1.358 3.328 0.000) 3.594 2.857 ( -1.272 0.364 0.000) 1.323 2.857 ( 1.272 0.364 0.000) 1.323 2.912 ( -1.471 0.879 0.000) 1.714 2.912 ( 1.471 0.879 0.000) 1.714 2.918 ( -2.676 -0.838 0.000) 2.804 2.918 ( 2.676 -0.838 0.000) 2.804 2.947 ( -3.573 -0.124 0.000) 3.575 2.947 ( 3.573 -0.124 0.000) 3.575 3.020 ( -0.907 -1.598 0.000) 1.838 3.020 ( 0.907 -1.598 0.000) 1.838 3.177 ( -1.432 3.623 0.000) 3.896 3.177 ( 1.432 3.623 0.000) 3.896 3.298 ( -1.091 1.061 0.000) 1.522 3.298 ( 1.091 1.061 0.000) 1.522 3.318 ( -5.570 -1.697 0.000) 5.823 3.318 ( 5.570 -1.697 0.000) 5.823 3.399 ( -1.468 -3.249 0.000) 3.565 3.399 ( 1.468 -3.249 0.000) 3.565 3.864 ( -0.623 -0.109 0.000) 0.632 3.864 ( 0.623 -0.109 0.000) 0.632 3.892 ( -0.540 -1.227 0.000) 1.341 3.892 ( 0.540 -1.227 0.000) 1.341 3.960 ( -0.574 1.735 0.000) 1.828 3.960 ( 0.574 1.735 0.000) 1.828 3.986 ( -0.506 0.304 0.000) 0.590 3.986 ( 0.506 0.304 0.000) 0.590 4.012 ( -0.315 -0.124 0.000) 0.339 4.012 ( 0.315 -0.124 0.000) 0.339 4.037 ( -0.526 -1.009 0.000) 1.138 4.037 ( 0.526 -1.009 0.000) 1.138 4.050 ( -0.176 1.333 0.000) 1.345 4.050 ( 0.176 1.333 0.000) 1.345 4.079 ( -0.901 0.473 0.000) 1.018 4.079 ( 0.901 0.473 0.000) 1.018 4.135 ( -0.078 0.334 0.000) 0.343 4.135 ( 0.078 0.334 0.000) 0.343 4.154 ( -1.206 -0.703 0.000) 1.396 4.154 ( 1.206 -0.703 0.000) 1.396 4.223 ( -1.553 0.129 0.000) 1.559 4.223 ( 1.553 0.129 0.000) 1.559 4.239 ( -0.623 -0.573 0.000) 0.846 4.239 ( 0.623 -0.573 0.000) 0.846 4.243 ( -0.292 2.532 0.000) 2.548 4.243 ( 0.292 2.532 0.000) 2.548 4.279 ( -1.668 0.601 0.000) 1.773 4.279 ( 1.668 0.601 0.000) 1.773 4.304 ( -0.836 -0.601 0.000) 1.029 4.304 ( 0.836 -0.601 0.000) 1.029 4.331 ( -1.952 -0.218 0.000) 1.964 4.331 ( 1.952 -0.218 0.000) 1.964 4.334 ( -0.381 -0.072 0.000) 0.388 4.334 ( 0.381 -0.072 0.000) 0.388 4.362 ( -1.782 -0.749 0.000) 1.933 4.362 ( 1.782 -0.749 0.000) 1.933 4.378 ( -1.086 -0.422 0.000) 1.165 4.378 ( 1.086 -0.422 0.000) 1.165 4.409 ( -0.238 -0.965 0.000) 0.994 4.409 ( 0.238 -0.965 0.000) 0.994 4.535 ( -0.014 -0.127 0.000) 0.128 4.535 ( 0.014 -0.127 0.000) 0.128 4.546 ( -0.733 -0.650 0.000) 0.980 4.546 ( 0.733 -0.650 0.000) 0.980 4.682 ( -0.295 0.682 0.000) 0.743 4.682 ( 0.295 0.682 0.000) 0.743 4.697 ( -0.493 0.718 0.000) 0.871 4.697 ( 0.493 0.718 0.000) 0.871 4.711 ( -0.903 -0.605 0.000) 1.087 4.711 ( 0.903 -0.605 0.000) 1.087 4.722 ( -0.730 -0.032 0.000) 0.730 4.722 ( 0.730 -0.032 0.000) 0.730 4.770 ( -0.393 0.439 0.000) 0.589 4.770 ( 0.393 0.439 0.000) 0.589 4.805 ( -0.769 0.568 0.000) 0.956 4.805 ( 0.769 0.568 0.000) 0.956 4.807 ( -0.524 -0.398 0.000) 0.658 4.807 ( 0.524 -0.398 0.000) 0.658 4.823 ( -0.214 0.094 0.000) 0.234 4.823 ( 0.214 0.094 0.000) 0.234 4.846 ( -3.291 1.176 0.000) 3.494 4.846 ( 3.291 1.176 0.000) 3.494 4.890 ( -0.963 -0.559 0.000) 1.113 4.890 ( 0.963 -0.559 0.000) 1.113 4.924 ( -0.105 -0.633 0.000) 0.642 4.924 ( 0.105 -0.633 0.000) 0.642 4.952 ( -3.420 -1.540 0.000) 3.751 4.952 ( 3.420 -1.540 0.000) 3.751 4.964 ( -0.723 1.424 0.000) 1.597 4.964 ( 0.723 1.424 0.000) 1.597 5.043 ( -1.239 -0.719 0.000) 1.433 5.043 ( 1.239 -0.719 0.000) 1.433 6.307 ( -0.335 0.493 0.000) 0.596 6.307 ( 0.335 0.493 0.000) 0.596 6.355 ( -0.307 -0.578 0.000) 0.654 6.355 ( 0.307 -0.578 0.000) 0.654 6.411 ( -3.042 0.716 0.000) 3.125 6.411 ( 3.042 0.716 0.000) 3.125 6.453 ( -3.940 -0.597 0.000) 3.985 6.453 ( 3.940 -0.597 0.000) 3.985 6.488 ( -0.342 0.034 0.000) 0.344 6.488 ( 0.342 0.034 0.000) 0.344 6.501 ( -0.341 -0.307 0.000) 0.459 6.501 ( 0.341 -0.307 0.000) 0.459 6.529 ( -4.211 1.030 0.000) 4.335 6.529 ( 4.211 1.030 0.000) 4.335 6.571 ( -1.073 -0.662 0.000) 1.261 6.571 ( 1.073 -0.662 0.000) 1.261 7.162 ( -0.009 0.178 0.000) 0.178 7.162 ( 0.009 0.178 0.000) 0.178 7.167 ( -0.258 0.265 0.000) 0.370 7.167 ( 0.258 0.265 0.000) 0.370 7.191 ( -0.314 0.846 0.000) 0.903 7.191 ( 0.314 0.846 0.000) 0.903 7.252 ( -2.923 -1.322 0.000) 3.208 7.252 ( 2.923 -1.322 0.000) 3.208 7.377 ( -0.055 0.472 0.000) 0.475 7.377 ( 0.055 0.472 0.000) 0.475 7.393 ( -0.261 0.936 0.000) 0.971 7.393 ( 0.261 0.936 0.000) 0.971 7.415 ( -0.168 -1.029 0.000) 1.043 7.415 ( 0.168 -1.029 0.000) 1.043 7.427 ( -1.309 -0.284 0.000) 1.339 7.427 ( 1.309 -0.284 0.000) 1.339 7.445 ( -0.298 -0.283 0.000) 0.411 7.445 ( 0.298 -0.283 0.000) 0.411 7.469 ( -0.749 0.104 0.000) 0.756 7.469 ( 0.749 0.104 0.000) 0.756 7.476 ( -0.200 0.210 0.000) 0.290 7.476 ( 0.200 0.210 0.000) 0.290 7.500 ( -0.131 -0.391 0.000) 0.412 7.500 ( 0.131 -0.391 0.000) 0.412 8.040 ( -0.124 0.195 0.000) 0.231 8.040 ( 0.124 0.195 0.000) 0.231 8.050 ( -0.172 0.135 0.000) 0.219 8.050 ( 0.172 0.135 0.000) 0.219 8.051 ( -0.468 -0.073 0.000) 0.473 8.051 ( 0.468 -0.073 0.000) 0.473 8.059 ( -0.111 -0.342 0.000) 0.360 8.059 ( 0.111 -0.342 0.000) 0.360 8.233 ( -1.350 0.617 0.000) 1.485 8.233 ( 1.350 0.617 0.000) 1.485 8.263 ( -0.336 -0.580 0.000) 0.670 8.263 ( 0.336 -0.580 0.000) 0.670 8.454 ( -0.187 0.207 0.000) 0.279 8.454 ( 0.187 0.207 0.000) 0.279 8.459 ( -0.195 -0.073 0.000) 0.208 8.459 ( 0.195 -0.073 0.000) 0.208 8.472 ( -0.008 0.330 0.000) 0.330 8.472 ( 0.008 0.330 0.000) 0.330 8.483 ( -0.835 0.221 0.000) 0.864 8.483 ( 0.835 0.221 0.000) 0.864 8.488 ( -0.160 -0.200 0.000) 0.256 8.488 ( 0.160 -0.200 0.000) 0.256 8.500 ( -0.027 -0.396 0.000) 0.397 8.500 ( 0.027 -0.396 0.000) 0.397 9.511 ( -0.536 0.910 0.000) 1.056 9.511 ( 0.536 0.910 0.000) 1.056 9.541 ( -1.437 0.906 0.000) 1.699 9.541 ( 1.437 0.906 0.000) 1.699 9.558 ( -0.593 -0.889 0.000) 1.068 9.558 ( 0.593 -0.889 0.000) 1.068 9.587 ( -0.536 -1.197 0.000) 1.312 9.587 ( 0.536 -1.197 0.000) 1.312 10.147 ( -0.430 0.190 0.000) 0.470 10.147 ( 0.430 0.190 0.000) 0.470 10.191 ( -1.229 -2.080 0.000) 2.416 10.191 ( 1.229 -2.080 0.000) 2.416 10.210 ( -1.834 1.160 0.000) 2.170 10.210 ( 1.834 1.160 0.000) 2.170 10.255 ( -1.767 0.177 0.000) 1.776 10.255 ( 1.767 0.177 0.000) 1.776 10.263 ( -0.659 0.298 0.000) 0.723 10.263 ( 0.659 0.298 0.000) 0.723 10.294 ( -0.389 0.692 0.000) 0.794 10.294 ( 0.389 0.692 0.000) 0.794 10.393 ( -1.957 1.460 0.000) 2.442 10.393 ( 1.957 1.460 0.000) 2.442 10.426 ( -2.872 0.559 0.000) 2.926 10.426 ( 2.872 0.559 0.000) 2.926 10.440 ( -0.109 -0.031 0.000) 0.113 10.440 ( 0.109 -0.031 0.000) 0.113 10.460 ( -1.555 -0.203 0.000) 1.568 10.460 ( 1.555 -0.203 0.000) 1.568 10.509 ( -1.403 -0.454 0.000) 1.475 10.509 ( 1.403 -0.454 0.000) 1.475 10.547 ( -4.411 -3.007 0.000) 5.338 10.547 ( 4.411 -3.007 0.000) 5.338 10.642 ( -3.004 1.017 0.000) 3.172 10.642 ( 3.004 1.017 0.000) 3.172 10.699 ( -0.650 -0.436 0.000) 0.782 10.699 ( 0.650 -0.436 0.000) 0.782 11.066 ( -0.612 3.546 0.000) 3.598 11.066 ( 0.612 3.546 0.000) 3.598 11.145 ( -1.419 0.455 0.000) 1.490 11.145 ( 1.419 0.455 0.000) 1.490 11.178 ( -2.261 -0.181 0.000) 2.268 11.178 ( 2.261 -0.181 0.000) 2.268 11.207 ( -2.819 -1.156 0.000) 3.047 11.207 ( 2.819 -1.156 0.000) 3.047 11.234 ( -2.438 0.312 0.000) 2.458 11.234 ( 2.438 0.312 0.000) 2.458 11.293 ( -0.170 -1.932 0.000) 1.939 11.293 ( 0.170 -1.932 0.000) 1.939 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 3.680 -16.625 0.000) 17.027 0.787 ( 3.680 16.625 0.000) 17.027 0.808 ( 8.350 -13.428 0.000) 15.813 0.808 ( 8.350 13.428 0.000) 15.813 1.124 ( -4.249 -4.576 0.000) 6.245 1.124 ( -4.249 4.576 0.000) 6.245 1.156 ( -0.302 -6.780 0.000) 6.786 1.156 ( -0.302 6.780 0.000) 6.786 1.210 ( 2.050 -8.865 0.000) 9.099 1.210 ( 2.050 8.865 0.000) 9.099 1.381 ( -6.910 -7.157 0.000) 9.948 1.381 ( -6.910 7.157 0.000) 9.948 1.497 ( 0.790 -2.890 0.000) 2.996 1.497 ( 0.790 2.890 0.000) 2.996 1.565 ( -1.846 -3.046 0.000) 3.562 1.565 ( -1.846 3.046 0.000) 3.562 1.595 ( 0.598 -2.412 0.000) 2.485 1.595 ( 0.598 2.412 0.000) 2.485 1.683 ( -1.436 -5.674 0.000) 5.853 1.683 ( -1.436 5.674 0.000) 5.853 1.810 ( 1.951 -7.273 0.000) 7.530 1.810 ( 1.951 7.273 0.000) 7.530 1.963 ( -3.116 -4.586 0.000) 5.545 1.963 ( -3.116 4.586 0.000) 5.545 2.077 ( 1.617 -3.158 0.000) 3.548 2.077 ( 1.617 3.158 0.000) 3.548 2.129 ( 0.240 -1.102 0.000) 1.127 2.129 ( 0.240 1.102 0.000) 1.127 2.407 ( 2.162 -1.566 0.000) 2.670 2.407 ( 2.162 1.566 0.000) 2.670 2.527 ( -2.467 -3.981 0.000) 4.683 2.527 ( -2.467 3.981 0.000) 4.683 2.728 ( 1.362 -0.562 0.000) 1.473 2.728 ( 1.362 0.562 0.000) 1.473 2.732 ( -0.017 -1.423 0.000) 1.423 2.732 ( -0.017 1.423 0.000) 1.423 2.828 ( 2.285 -1.842 0.000) 2.935 2.828 ( 2.285 1.842 0.000) 2.935 2.847 ( -0.182 -2.885 0.000) 2.891 2.847 ( -0.182 2.885 0.000) 2.891 2.909 ( 0.414 -1.178 0.000) 1.248 2.909 ( 0.414 1.178 0.000) 1.248 2.927 ( -0.489 -2.922 0.000) 2.963 2.927 ( -0.489 2.922 0.000) 2.963 2.948 ( 0.428 -2.108 0.000) 2.151 2.948 ( 0.428 2.108 0.000) 2.151 3.016 ( -1.849 -0.216 0.000) 1.861 3.016 ( -1.849 0.216 0.000) 1.861 3.188 ( 4.271 -1.156 0.000) 4.425 3.188 ( 4.271 1.156 0.000) 4.425 3.277 ( -0.748 -2.805 0.000) 2.903 3.277 ( -0.748 2.805 0.000) 2.903 3.324 ( -0.829 -6.104 0.000) 6.160 3.324 ( -0.829 6.104 0.000) 6.160 3.405 ( -2.982 -1.863 0.000) 3.516 3.405 ( -2.982 1.863 0.000) 3.516 3.865 ( -0.091 -0.661 0.000) 0.667 3.865 ( -0.091 0.661 0.000) 0.667 3.891 ( -1.275 -0.406 0.000) 1.338 3.891 ( -1.275 0.406 0.000) 1.338 3.959 ( 1.656 -1.166 0.000) 2.026 3.959 ( 1.656 1.166 0.000) 2.026 3.977 ( 0.560 -0.905 0.000) 1.064 3.977 ( 0.560 0.905 0.000) 1.064 4.021 ( 0.263 -0.545 0.000) 0.605 4.021 ( 0.263 0.545 0.000) 0.605 4.025 ( -1.014 -0.849 0.000) 1.322 4.025 ( -1.014 0.849 0.000) 1.322 4.071 ( 1.082 -0.329 0.000) 1.131 4.071 ( 1.082 0.329 0.000) 1.131 4.080 ( 0.294 -1.420 0.000) 1.450 4.080 ( 0.294 1.420 0.000) 1.450 4.122 ( 0.076 -0.356 0.000) 0.364 4.122 ( 0.076 0.356 0.000) 0.364 4.164 ( -0.742 -1.091 0.000) 1.319 4.164 ( -0.742 1.091 0.000) 1.319 4.211 ( 0.895 -0.707 0.000) 1.140 4.211 ( 0.895 0.707 0.000) 1.140 4.231 ( 0.303 -0.976 0.000) 1.021 4.231 ( 0.303 0.976 0.000) 1.021 4.266 ( 0.436 -1.391 0.000) 1.458 4.266 ( 0.436 1.391 0.000) 1.458 4.273 ( 1.334 -1.728 0.000) 2.183 4.273 ( 1.334 1.728 0.000) 2.183 4.308 ( 0.196 -0.674 0.000) 0.702 4.308 ( 0.196 0.674 0.000) 0.702 4.323 ( -0.769 -1.921 0.000) 2.069 4.323 ( -0.769 1.921 0.000) 2.069 4.328 ( -0.870 -0.972 0.000) 1.304 4.328 ( -0.870 0.972 0.000) 1.304 4.367 ( -0.304 -1.598 0.000) 1.627 4.367 ( -0.304 1.598 0.000) 1.627 4.386 ( 0.030 -1.200 0.000) 1.200 4.386 ( 0.030 1.200 0.000) 1.200 4.402 ( -1.385 -0.402 0.000) 1.442 4.402 ( -1.385 0.402 0.000) 1.442 4.535 ( -0.119 -0.114 0.000) 0.164 4.535 ( -0.119 0.114 0.000) 0.164 4.546 ( -0.662 -0.798 0.000) 1.037 4.546 ( -0.662 0.798 0.000) 1.037 4.684 ( 0.742 -0.397 0.000) 0.841 4.684 ( 0.742 0.397 0.000) 0.841 4.698 ( 0.683 -0.923 0.000) 1.148 4.698 ( 0.683 0.923 0.000) 1.148 4.704 ( -0.330 -1.116 0.000) 1.163 4.704 ( -0.330 1.116 0.000) 1.163 4.726 ( -0.368 -0.709 0.000) 0.799 4.726 ( -0.368 0.709 0.000) 0.799 4.778 ( 0.746 -0.485 0.000) 0.890 4.778 ( 0.746 0.485 0.000) 0.890 4.791 ( -0.150 -1.308 0.000) 1.316 4.791 ( -0.150 1.308 0.000) 1.316 4.813 ( 0.193 -0.788 0.000) 0.811 4.813 ( 0.193 0.788 0.000) 0.811 4.824 ( -0.012 -0.705 0.000) 0.705 4.824 ( -0.012 0.705 0.000) 0.705 4.846 ( 0.943 -2.741 0.000) 2.899 4.846 ( 0.943 2.741 0.000) 2.899 4.900 ( 0.441 -0.478 0.000) 0.650 4.900 ( 0.441 0.478 0.000) 0.650 4.913 ( -1.422 -0.310 0.000) 1.455 4.913 ( -1.422 0.310 0.000) 1.455 4.928 ( -0.436 -1.795 0.000) 1.847 4.928 ( -0.436 1.795 0.000) 1.847 4.997 ( 0.632 -3.218 0.000) 3.279 4.997 ( 0.632 3.218 0.000) 3.279 5.033 ( -1.050 -2.573 0.000) 2.779 5.033 ( -1.050 2.573 0.000) 2.779 6.311 ( 0.620 -0.672 0.000) 0.914 6.311 ( 0.620 0.672 0.000) 0.914 6.345 ( -0.603 -1.070 0.000) 1.228 6.345 ( -0.603 1.070 0.000) 1.228 6.417 ( 0.690 -2.682 0.000) 2.769 6.417 ( 0.690 2.682 0.000) 2.769 6.456 ( -0.826 -3.869 0.000) 3.956 6.456 ( -0.826 3.869 0.000) 3.956 6.488 ( 0.070 -1.119 0.000) 1.121 6.488 ( 0.070 1.119 0.000) 1.121 6.501 ( -0.147 -0.452 0.000) 0.475 6.501 ( -0.147 0.452 0.000) 0.475 6.525 ( 0.924 -3.673 0.000) 3.787 6.525 ( 0.924 3.673 0.000) 3.787 6.572 ( -0.596 -1.508 0.000) 1.621 6.572 ( -0.596 1.508 0.000) 1.621 7.163 ( 0.175 -0.086 0.000) 0.195 7.163 ( 0.175 0.086 0.000) 0.195 7.167 ( 0.266 -0.452 0.000) 0.525 7.167 ( 0.266 0.452 0.000) 0.525 7.191 ( 0.840 -0.450 0.000) 0.953 7.191 ( 0.840 0.450 0.000) 0.953 7.252 ( -1.314 -2.912 0.000) 3.195 7.252 ( -1.314 2.912 0.000) 3.195 7.384 ( 0.724 -0.514 0.000) 0.888 7.384 ( 0.724 0.514 0.000) 0.888 7.385 ( 0.413 -0.540 0.000) 0.680 7.385 ( 0.413 0.540 0.000) 0.680 7.417 ( -0.516 -0.944 0.000) 1.076 7.417 ( -0.516 0.944 0.000) 1.076 7.433 ( -1.089 -0.538 0.000) 1.215 7.433 ( -1.089 0.538 0.000) 1.215 7.441 ( 0.380 -1.088 0.000) 1.153 7.441 ( 0.380 1.088 0.000) 1.153 7.462 ( -0.048 -0.950 0.000) 0.951 7.462 ( -0.048 0.950 0.000) 0.951 7.482 ( 0.343 -0.516 0.000) 0.619 7.482 ( 0.343 0.516 0.000) 0.619 7.499 ( -0.476 -0.310 0.000) 0.568 7.499 ( -0.476 0.310 0.000) 0.568 8.041 ( 0.237 -0.121 0.000) 0.266 8.041 ( 0.237 0.121 0.000) 0.266 8.048 ( -0.041 -0.234 0.000) 0.237 8.048 ( -0.041 0.234 0.000) 0.237 8.051 ( 0.027 -0.423 0.000) 0.424 8.051 ( 0.027 0.423 0.000) 0.424 8.060 ( -0.309 -0.162 0.000) 0.348 8.060 ( -0.309 0.162 0.000) 0.348 8.233 ( 0.612 -1.340 0.000) 1.474 8.233 ( 0.612 1.340 0.000) 1.474 8.263 ( -0.574 -0.335 0.000) 0.665 8.263 ( -0.574 0.335 0.000) 0.665 8.454 ( 0.227 -0.164 0.000) 0.280 8.454 ( 0.227 0.164 0.000) 0.280 8.458 ( -0.087 -0.199 0.000) 0.217 8.458 ( -0.087 0.199 0.000) 0.217 8.472 ( 0.294 -0.419 0.000) 0.512 8.472 ( 0.294 0.419 0.000) 0.512 8.482 ( 0.148 -0.857 0.000) 0.870 8.482 ( 0.148 0.857 0.000) 0.870 8.490 ( -0.010 -0.399 0.000) 0.400 8.490 ( -0.010 0.399 0.000) 0.400 8.499 ( -0.483 -0.067 0.000) 0.488 8.499 ( -0.483 0.067 0.000) 0.488 9.512 ( 0.998 -0.905 0.000) 1.347 9.512 ( 0.998 0.905 0.000) 1.347 9.536 ( 0.416 -1.896 0.000) 1.941 9.536 ( 0.416 1.896 0.000) 1.941 9.565 ( -0.204 -1.132 0.000) 1.150 9.565 ( -0.204 1.132 0.000) 1.150 9.583 ( -1.472 -0.511 0.000) 1.558 9.583 ( -1.472 0.511 0.000) 1.558 10.171 ( 0.552 -1.774 0.000) 1.858 10.171 ( 0.552 1.774 0.000) 1.858 10.175 ( -1.554 -1.610 0.000) 2.237 10.175 ( -1.554 1.610 0.000) 2.237 10.200 ( 0.309 -0.412 0.000) 0.515 10.200 ( 0.309 0.412 0.000) 0.515 10.244 ( 0.035 -0.866 0.000) 0.866 10.244 ( 0.035 0.866 0.000) 0.866 10.285 ( 0.887 -0.882 0.000) 1.251 10.285 ( 0.887 0.882 0.000) 1.251 10.286 ( 0.234 -0.804 0.000) 0.838 10.286 ( 0.234 0.804 0.000) 0.838 10.398 ( 1.583 -2.463 0.000) 2.928 10.398 ( 1.583 2.463 0.000) 2.928 10.415 ( 0.169 -2.689 0.000) 2.694 10.415 ( 0.169 2.689 0.000) 2.694 10.453 ( 0.872 -0.158 0.000) 0.886 10.453 ( 0.872 0.158 0.000) 0.886 10.463 ( -0.247 -1.250 0.000) 1.275 10.463 ( -0.247 1.250 0.000) 1.275 10.481 ( -1.724 -2.434 0.000) 2.983 10.481 ( -1.724 2.434 0.000) 2.983 10.587 ( -4.383 -2.440 0.000) 5.016 10.587 ( -4.383 2.440 0.000) 5.016 10.621 ( 2.896 -3.658 0.000) 4.666 10.621 ( 2.896 3.658 0.000) 4.666 10.697 ( -0.263 -1.721 0.000) 1.741 10.697 ( -0.263 1.721 0.000) 1.741 11.072 ( 3.815 -1.916 0.000) 4.269 11.072 ( 3.815 1.916 0.000) 4.269 11.140 ( 0.033 -3.650 0.000) 3.650 11.140 ( 0.033 3.650 0.000) 3.650 11.179 ( -0.259 -1.511 0.000) 1.533 11.179 ( -0.259 1.511 0.000) 1.533 11.212 ( -1.034 -2.730 0.000) 2.920 11.212 ( -1.034 2.730 0.000) 2.920 11.229 ( 0.368 -1.649 0.000) 1.689 11.229 ( 0.368 1.649 0.000) 1.689 11.293 ( -1.911 -0.273 0.000) 1.930 11.293 ( -1.911 0.273 0.000) 1.930 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -5.098 -6.703 0.000) 8.421 0.906 ( 5.098 -6.703 0.000) 8.421 0.906 ( -5.098 6.703 0.000) 8.421 0.906 ( 5.098 6.703 0.000) 8.421 1.054 ( -4.662 -7.145 0.000) 8.532 1.054 ( 4.662 -7.145 0.000) 8.532 1.054 ( -4.662 7.145 0.000) 8.532 1.054 ( 4.662 7.145 0.000) 8.532 1.297 ( -3.384 -2.484 0.000) 4.198 1.297 ( 3.384 -2.484 0.000) 4.198 1.297 ( -3.384 2.484 0.000) 4.198 1.297 ( 3.384 2.484 0.000) 4.198 1.514 ( -2.045 -2.630 0.000) 3.332 1.514 ( 2.045 -2.630 0.000) 3.332 1.514 ( -2.045 2.630 0.000) 3.332 1.514 ( 2.045 2.630 0.000) 3.332 1.634 ( -2.857 -3.597 0.000) 4.594 1.634 ( 2.857 -3.597 0.000) 4.594 1.634 ( -2.857 3.597 0.000) 4.594 1.634 ( 2.857 3.597 0.000) 4.594 1.882 ( -4.544 -6.591 0.000) 8.005 1.882 ( 4.544 -6.591 0.000) 8.005 1.882 ( -4.544 6.591 0.000) 8.005 1.882 ( 4.544 6.591 0.000) 8.005 2.111 ( -1.656 -1.380 0.000) 2.155 2.111 ( 1.656 -1.380 0.000) 2.155 2.111 ( -1.656 1.380 0.000) 2.155 2.111 ( 1.656 1.380 0.000) 2.155 2.465 ( -3.377 -3.736 0.000) 5.036 2.465 ( 3.377 -3.736 0.000) 5.036 2.465 ( -3.377 3.736 0.000) 5.036 2.465 ( 3.377 3.736 0.000) 5.036 2.742 ( -0.504 -2.205 0.000) 2.261 2.742 ( 0.504 -2.205 0.000) 2.261 2.742 ( -0.504 2.205 0.000) 2.261 2.742 ( 0.504 2.205 0.000) 2.261 2.864 ( -0.217 -1.804 0.000) 1.817 2.864 ( 0.217 -1.804 0.000) 1.817 2.864 ( -0.217 1.804 0.000) 1.817 2.864 ( 0.217 1.804 0.000) 1.817 2.896 ( -0.640 -0.841 0.000) 1.057 2.896 ( 0.640 -0.841 0.000) 1.057 2.896 ( -0.640 0.841 0.000) 1.057 2.896 ( 0.640 0.841 0.000) 1.057 2.981 ( -1.779 -2.278 0.000) 2.891 2.981 ( 1.779 -2.278 0.000) 2.891 2.981 ( -1.779 2.278 0.000) 2.891 2.981 ( 1.779 2.278 0.000) 2.891 3.261 ( -1.648 -4.082 0.000) 4.403 3.261 ( 1.648 -4.082 0.000) 4.403 3.261 ( -1.648 4.082 0.000) 4.403 3.261 ( 1.648 4.082 0.000) 4.403 3.333 ( -2.968 -2.640 0.000) 3.972 3.333 ( 2.968 -2.640 0.000) 3.972 3.333 ( -2.968 2.640 0.000) 3.972 3.333 ( 2.968 2.640 0.000) 3.972 3.870 ( -0.677 -0.769 0.000) 1.025 3.870 ( 0.677 -0.769 0.000) 1.025 3.870 ( -0.677 0.769 0.000) 1.025 3.870 ( 0.677 0.769 0.000) 1.025 3.996 ( -0.259 -1.251 0.000) 1.278 3.996 ( 0.259 -1.251 0.000) 1.278 3.996 ( -0.259 1.251 0.000) 1.278 3.996 ( 0.259 1.251 0.000) 1.278 4.005 ( -0.462 -1.598 0.000) 1.663 4.005 ( 0.462 -1.598 0.000) 1.663 4.005 ( -0.462 1.598 0.000) 1.663 4.005 ( 0.462 1.598 0.000) 1.663 4.078 ( -0.370 -0.822 0.000) 0.902 4.078 ( 0.370 -0.822 0.000) 0.902 4.078 ( -0.370 0.822 0.000) 0.902 4.078 ( 0.370 0.822 0.000) 0.902 4.144 ( -1.271 -0.547 0.000) 1.384 4.144 ( -1.271 0.547 0.000) 1.384 4.144 ( 1.271 -0.547 0.000) 1.384 4.144 ( 1.271 0.547 0.000) 1.384 4.226 ( -0.596 -0.309 0.000) 0.671 4.226 ( 0.596 -0.309 0.000) 0.671 4.226 ( -0.596 0.309 0.000) 0.671 4.226 ( 0.596 0.309 0.000) 0.671 4.290 ( -1.502 -0.658 0.000) 1.640 4.290 ( -1.502 0.658 0.000) 1.640 4.290 ( 1.502 -0.658 0.000) 1.640 4.290 ( 1.502 0.658 0.000) 1.640 4.300 ( -0.999 -2.432 0.000) 2.629 4.300 ( 0.999 -2.432 0.000) 2.629 4.300 ( -0.999 2.432 0.000) 2.629 4.300 ( 0.999 2.432 0.000) 2.629 4.346 ( -2.104 -0.765 0.000) 2.239 4.346 ( -2.104 0.765 0.000) 2.239 4.346 ( 2.104 -0.765 0.000) 2.239 4.346 ( 2.104 0.765 0.000) 2.239 4.384 ( -0.036 -1.163 0.000) 1.164 4.384 ( 0.036 -1.163 0.000) 1.164 4.384 ( -0.036 1.163 0.000) 1.164 4.384 ( 0.036 1.163 0.000) 1.164 4.536 ( -0.251 -0.283 0.000) 0.378 4.536 ( 0.251 -0.283 0.000) 0.378 4.536 ( -0.251 0.283 0.000) 0.378 4.536 ( 0.251 0.283 0.000) 0.378 4.696 ( -0.481 -0.686 0.000) 0.838 4.696 ( 0.481 -0.686 0.000) 0.838 4.696 ( -0.481 0.686 0.000) 0.838 4.696 ( 0.481 0.686 0.000) 0.838 4.714 ( -0.771 -0.779 0.000) 1.096 4.714 ( 0.771 -0.779 0.000) 1.096 4.714 ( -0.771 0.779 0.000) 1.096 4.714 ( 0.771 0.779 0.000) 1.096 4.788 ( -0.208 -1.132 0.000) 1.151 4.788 ( 0.208 -1.132 0.000) 1.151 4.788 ( -0.208 1.132 0.000) 1.151 4.788 ( 0.208 1.132 0.000) 1.151 4.820 ( -0.373 -0.600 0.000) 0.706 4.820 ( 0.373 -0.600 0.000) 0.706 4.820 ( -0.373 0.600 0.000) 0.706 4.820 ( 0.373 0.600 0.000) 0.706 4.875 ( -1.973 -1.302 0.000) 2.364 4.875 ( 1.973 -1.302 0.000) 2.364 4.875 ( -1.973 1.302 0.000) 2.364 4.875 ( 1.973 1.302 0.000) 2.364 4.917 ( -0.879 -0.694 0.000) 1.120 4.917 ( 0.879 -0.694 0.000) 1.120 4.917 ( -0.879 0.694 0.000) 1.120 4.917 ( 0.879 0.694 0.000) 1.120 5.012 ( -0.929 -2.265 0.000) 2.448 5.012 ( 0.929 -2.265 0.000) 2.448 5.012 ( -0.929 2.265 0.000) 2.448 5.012 ( 0.929 2.265 0.000) 2.448 6.328 ( -0.963 -1.507 0.000) 1.788 6.328 ( 0.963 -1.507 0.000) 1.788 6.328 ( -0.963 1.507 0.000) 1.788 6.328 ( 0.963 1.507 0.000) 1.788 6.436 ( -1.086 -1.243 0.000) 1.651 6.436 ( 1.086 -1.243 0.000) 1.651 6.436 ( -1.086 1.243 0.000) 1.651 6.436 ( 1.086 1.243 0.000) 1.651 6.494 ( -0.425 -0.453 0.000) 0.621 6.494 ( 0.425 -0.453 0.000) 0.621 6.494 ( -0.425 0.453 0.000) 0.621 6.494 ( 0.425 0.453 0.000) 0.621 6.551 ( -1.423 -1.194 0.000) 1.857 6.551 ( 1.423 -1.194 0.000) 1.857 6.551 ( -1.423 1.194 0.000) 1.857 6.551 ( 1.423 1.194 0.000) 1.857 7.166 ( -0.171 -0.179 0.000) 0.247 7.166 ( 0.171 -0.179 0.000) 0.247 7.166 ( -0.171 0.179 0.000) 0.247 7.166 ( 0.171 0.179 0.000) 0.247 7.219 ( -1.774 -1.747 0.000) 2.490 7.219 ( 1.774 -1.747 0.000) 2.490 7.219 ( -1.774 1.747 0.000) 2.490 7.219 ( 1.774 1.747 0.000) 2.490 7.393 ( -0.140 -1.004 0.000) 1.014 7.393 ( 0.140 -1.004 0.000) 1.014 7.393 ( -0.140 1.004 0.000) 1.014 7.393 ( 0.140 1.004 0.000) 1.014 7.414 ( -0.545 -0.994 0.000) 1.133 7.414 ( 0.545 -0.994 0.000) 1.133 7.414 ( -0.545 0.994 0.000) 1.133 7.414 ( 0.545 0.994 0.000) 1.133 7.453 ( -0.732 -0.975 0.000) 1.219 7.453 ( 0.732 -0.975 0.000) 1.219 7.453 ( -0.732 0.975 0.000) 1.219 7.453 ( 0.732 0.975 0.000) 1.219 7.490 ( -0.405 -0.656 0.000) 0.771 7.490 ( 0.405 -0.656 0.000) 0.771 7.490 ( -0.405 0.656 0.000) 0.771 7.490 ( 0.405 0.656 0.000) 0.771 8.046 ( -0.220 -0.360 0.000) 0.422 8.046 ( 0.220 -0.360 0.000) 0.422 8.046 ( -0.220 0.360 0.000) 0.422 8.046 ( 0.220 0.360 0.000) 0.422 8.054 ( -0.237 -0.188 0.000) 0.303 8.054 ( 0.237 -0.188 0.000) 0.303 8.054 ( -0.237 0.188 0.000) 0.303 8.054 ( 0.237 0.188 0.000) 0.303 8.248 ( -0.833 -0.816 0.000) 1.166 8.248 ( 0.833 -0.816 0.000) 1.166 8.248 ( -0.833 0.816 0.000) 1.166 8.248 ( 0.833 0.816 0.000) 1.166 8.457 ( -0.066 -0.107 0.000) 0.126 8.457 ( 0.066 -0.107 0.000) 0.126 8.457 ( -0.066 0.107 0.000) 0.126 8.457 ( 0.066 0.107 0.000) 0.126 8.481 ( -0.455 -0.428 0.000) 0.625 8.481 ( 0.455 -0.428 0.000) 0.625 8.481 ( -0.455 0.428 0.000) 0.625 8.481 ( 0.455 0.428 0.000) 0.625 8.490 ( -0.131 -0.470 0.000) 0.488 8.490 ( 0.131 -0.470 0.000) 0.488 8.490 ( -0.131 0.470 0.000) 0.488 8.490 ( 0.131 0.470 0.000) 0.488 9.534 ( -0.922 -1.357 0.000) 1.641 9.534 ( 0.922 -1.357 0.000) 1.641 9.534 ( -0.922 1.357 0.000) 1.641 9.534 ( 0.922 1.357 0.000) 1.641 9.562 ( -0.201 -1.198 0.000) 1.215 9.562 ( 0.201 -1.198 0.000) 1.215 9.562 ( -0.201 1.198 0.000) 1.215 9.562 ( 0.201 1.198 0.000) 1.215 10.158 ( -0.114 -1.062 0.000) 1.068 10.158 ( 0.114 -1.062 0.000) 1.068 10.158 ( -0.114 1.062 0.000) 1.068 10.158 ( 0.114 1.062 0.000) 1.068 10.236 ( -1.239 -1.283 0.000) 1.784 10.236 ( 1.239 -1.283 0.000) 1.784 10.236 ( -1.239 1.283 0.000) 1.784 10.236 ( 1.239 1.283 0.000) 1.784 10.289 ( -0.218 -1.230 0.000) 1.249 10.289 ( 0.218 -1.230 0.000) 1.249 10.289 ( -0.218 1.230 0.000) 1.249 10.289 ( 0.218 1.230 0.000) 1.249 10.427 ( -0.180 -1.114 0.000) 1.129 10.427 ( 0.180 -1.114 0.000) 1.129 10.427 ( -0.180 1.114 0.000) 1.129 10.427 ( 0.180 1.114 0.000) 1.129 10.449 ( -0.499 -1.076 0.000) 1.186 10.449 ( 0.499 -1.076 0.000) 1.186 10.449 ( -0.499 1.076 0.000) 1.186 10.449 ( 0.499 1.076 0.000) 1.186 10.500 ( -3.447 -0.873 0.000) 3.556 10.500 ( -3.447 0.873 0.000) 3.556 10.500 ( 3.447 -0.873 0.000) 3.556 10.500 ( 3.447 0.873 0.000) 3.556 10.675 ( -2.079 -1.864 0.000) 2.793 10.675 ( 2.079 -1.864 0.000) 2.793 10.675 ( -2.079 1.864 0.000) 2.793 10.675 ( 2.079 1.864 0.000) 2.793 11.133 ( -1.329 -2.360 0.000) 2.709 11.133 ( 1.329 -2.360 0.000) 2.709 11.133 ( -1.329 2.360 0.000) 2.709 11.133 ( 1.329 2.360 0.000) 2.709 11.183 ( -1.353 -1.125 0.000) 1.760 11.183 ( 1.353 -1.125 0.000) 1.760 11.183 ( -1.353 1.125 0.000) 1.760 11.183 ( 1.353 1.125 0.000) 1.760 11.251 ( -1.788 -1.677 0.000) 2.451 11.251 ( 1.788 -1.677 0.000) 2.451 11.251 ( -1.788 1.677 0.000) 2.451 11.251 ( 1.788 1.677 0.000) 2.451 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 9.291 9.291 9.291) 16.093 0.582 ( 9.291 9.291 9.291) 16.093 0.953 ( 1.768 1.768 1.768) 3.063 1.021 ( 7.252 7.252 7.252) 12.560 1.125 ( -2.194 -2.194 -2.194) 3.800 1.125 ( -2.194 -2.194 -2.194) 3.800 1.146 ( -0.526 -0.526 -0.526) 0.912 1.161 ( 0.378 0.378 0.378) 0.655 1.161 ( 0.378 0.378 0.378) 0.655 1.201 ( -0.502 -0.502 -0.502) 0.869 1.381 ( -3.713 -3.713 -3.713) 6.431 1.381 ( -3.713 -3.713 -3.713) 6.431 1.468 ( -3.837 -3.837 -3.837) 6.646 1.468 ( -3.804 -3.804 -3.804) 6.589 1.468 ( -1.681 -1.681 -1.681) 2.912 1.556 ( -6.155 -6.155 -6.155) 10.660 1.640 ( 1.599 1.599 1.599) 2.770 1.640 ( 1.599 1.599 1.599) 2.770 1.698 ( -2.534 -2.534 -2.534) 4.388 1.698 ( -2.534 -2.534 -2.534) 4.388 1.725 ( 5.705 5.705 5.705) 9.881 1.928 ( 0.794 0.794 0.794) 1.375 1.928 ( 0.794 0.794 0.794) 1.375 2.003 ( 1.005 1.005 1.005) 1.741 2.075 ( 1.289 1.289 1.289) 2.232 2.105 ( -0.191 -0.191 -0.191) 0.330 2.105 ( -0.191 -0.191 -0.191) 0.330 2.153 ( 0.148 0.148 0.148) 0.256 2.428 ( 0.116 0.116 0.116) 0.200 2.428 ( 0.116 0.116 0.116) 0.200 2.456 ( 0.136 0.136 0.136) 0.236 2.578 ( -2.436 -2.436 -2.436) 4.220 2.727 ( 0.679 0.679 0.679) 1.177 2.727 ( 0.679 0.679 0.679) 1.177 2.760 ( 0.587 0.587 0.587) 1.017 2.760 ( 0.587 0.587 0.587) 1.017 2.810 ( 1.666 1.666 1.666) 2.885 2.824 ( 0.972 0.972 0.972) 1.683 2.824 ( 0.972 0.972 0.972) 1.683 2.856 ( 0.825 0.825 0.825) 1.429 2.856 ( 0.825 0.825 0.825) 1.429 2.901 ( 1.880 1.880 1.880) 3.256 2.926 ( -1.173 -1.173 -1.173) 2.032 2.926 ( -1.173 -1.173 -1.173) 2.032 2.963 ( -0.655 -0.655 -0.655) 1.134 2.999 ( -0.361 -0.361 -0.361) 0.625 2.999 ( -0.361 -0.361 -0.361) 0.625 3.002 ( -1.484 -1.484 -1.484) 2.570 3.176 ( 0.899 0.899 0.899) 1.557 3.176 ( 0.899 0.899 0.899) 1.557 3.244 ( 1.232 1.232 1.232) 2.134 3.244 ( 1.232 1.232 1.232) 2.134 3.294 ( 2.338 2.338 2.338) 4.049 3.397 ( -2.910 -2.910 -2.910) 5.041 3.397 ( -2.910 -2.910 -2.910) 5.041 3.446 ( -1.860 -1.860 -1.860) 3.221 3.854 ( -0.238 -0.238 -0.238) 0.412 3.871 ( -0.602 -0.602 -0.602) 1.043 3.871 ( -0.602 -0.602 -0.602) 1.043 3.886 ( -1.055 -1.055 -1.055) 1.827 3.951 ( 1.039 1.039 1.039) 1.800 3.951 ( 1.039 1.039 1.039) 1.800 3.967 ( 1.057 1.057 1.057) 1.830 4.018 ( -0.235 -0.235 -0.235) 0.407 4.024 ( -0.065 -0.065 -0.065) 0.113 4.024 ( -0.065 -0.065 -0.065) 0.113 4.041 ( 0.140 0.140 0.140) 0.243 4.041 ( 0.140 0.140 0.140) 0.243 4.052 ( 0.225 0.225 0.225) 0.390 4.056 ( 0.172 0.172 0.172) 0.298 4.056 ( 0.172 0.172 0.172) 0.298 4.091 ( -0.546 -0.546 -0.546) 0.946 4.134 ( 0.615 0.615 0.615) 1.065 4.134 ( 0.615 0.615 0.615) 1.065 4.140 ( 0.629 0.629 0.629) 1.090 4.157 ( -0.224 -0.224 -0.224) 0.388 4.215 ( 0.122 0.122 0.122) 0.212 4.227 ( 0.575 0.575 0.575) 0.995 4.227 ( 0.575 0.575 0.575) 0.995 4.245 ( 1.103 1.103 1.103) 1.911 4.245 ( 1.103 1.103 1.103) 1.911 4.249 ( 0.447 0.447 0.447) 0.774 4.271 ( -0.054 -0.054 -0.054) 0.094 4.291 ( -0.062 -0.062 -0.062) 0.108 4.291 ( -0.062 -0.062 -0.062) 0.108 4.319 ( -0.243 -0.243 -0.243) 0.420 4.323 ( -0.083 -0.083 -0.083) 0.144 4.323 ( -0.083 -0.083 -0.083) 0.144 4.337 ( -0.541 -0.541 -0.541) 0.938 4.347 ( -0.208 -0.208 -0.208) 0.361 4.347 ( -0.208 -0.208 -0.208) 0.361 4.376 ( -0.500 -0.500 -0.500) 0.866 4.376 ( -0.500 -0.500 -0.500) 0.866 4.394 ( -0.845 -0.845 -0.845) 1.464 4.400 ( -0.679 -0.679 -0.679) 1.177 4.400 ( -0.679 -0.679 -0.679) 1.177 4.531 ( -0.233 -0.233 -0.233) 0.404 4.535 ( -0.218 -0.218 -0.218) 0.377 4.535 ( -0.218 -0.218 -0.218) 0.377 4.554 ( -1.113 -1.113 -1.113) 1.928 4.686 ( 0.579 0.579 0.579) 1.004 4.686 ( 0.579 0.579 0.579) 1.004 4.688 ( 0.510 0.510 0.510) 0.883 4.699 ( 0.014 0.014 0.014) 0.024 4.713 ( 0.205 0.205 0.205) 0.354 4.713 ( 0.205 0.205 0.205) 0.354 4.729 ( -0.326 -0.326 -0.326) 0.564 4.729 ( -0.326 -0.326 -0.326) 0.564 4.761 ( 0.120 0.120 0.120) 0.207 4.778 ( 0.027 0.027 0.027) 0.047 4.778 ( 0.027 0.027 0.027) 0.047 4.798 ( 1.256 1.256 1.256) 2.175 4.802 ( 0.718 0.718 0.718) 1.244 4.802 ( 0.718 0.718 0.718) 1.244 4.821 ( -0.158 -0.158 -0.158) 0.274 4.824 ( -0.068 -0.068 -0.068) 0.118 4.824 ( -0.068 -0.068 -0.068) 0.118 4.881 ( -0.375 -0.375 -0.375) 0.650 4.881 ( -0.375 -0.375 -0.375) 0.650 4.904 ( -0.645 -0.645 -0.645) 1.117 4.904 ( -0.645 -0.645 -0.645) 1.117 4.910 ( -0.422 -0.422 -0.422) 0.730 4.933 ( -0.364 -0.364 -0.364) 0.631 4.933 ( -0.364 -0.364 -0.364) 0.631 4.973 ( 2.262 2.262 2.262) 3.917 5.025 ( -0.596 -0.596 -0.596) 1.032 5.025 ( -0.596 -0.596 -0.596) 1.032 5.095 ( -0.482 -0.482 -0.482) 0.836 6.301 ( 0.102 0.102 0.102) 0.178 6.315 ( 0.062 0.062 0.062) 0.108 6.315 ( 0.062 0.062 0.062) 0.108 6.361 ( 0.232 0.232 0.232) 0.401 6.361 ( 0.232 0.232 0.232) 0.401 6.428 ( -2.703 -2.703 -2.703) 4.682 6.438 ( 0.859 0.859 0.859) 1.487 6.438 ( 0.859 0.859 0.859) 1.487 6.480 ( 0.257 0.257 0.257) 0.445 6.495 ( -0.147 -0.147 -0.147) 0.254 6.495 ( -0.147 -0.147 -0.147) 0.254 6.506 ( -0.478 -0.478 -0.478) 0.828 6.547 ( -0.360 -0.360 -0.360) 0.623 6.547 ( -0.360 -0.360 -0.360) 0.623 6.572 ( 1.448 1.448 1.448) 2.509 6.621 ( 0.150 0.150 0.150) 0.259 7.162 ( 0.103 0.103 0.103) 0.178 7.162 ( 0.103 0.103 0.103) 0.178 7.165 ( 0.114 0.114 0.114) 0.198 7.174 ( -0.218 -0.218 -0.218) 0.377 7.197 ( 0.522 0.522 0.522) 0.903 7.197 ( 0.522 0.522 0.522) 0.903 7.202 ( 0.418 0.418 0.418) 0.724 7.286 ( -1.665 -1.665 -1.665) 2.883 7.380 ( 0.217 0.217 0.217) 0.377 7.380 ( 0.217 0.217 0.217) 0.377 7.397 ( 0.192 0.192 0.192) 0.332 7.400 ( 0.273 0.273 0.273) 0.472 7.400 ( 0.273 0.273 0.273) 0.472 7.417 ( 0.152 0.152 0.152) 0.264 7.433 ( -0.004 -0.004 -0.004) 0.007 7.433 ( -0.004 -0.004 -0.004) 0.007 7.440 ( -0.307 -0.307 -0.307) 0.532 7.440 ( -0.307 -0.307 -0.307) 0.532 7.454 ( -0.378 -0.378 -0.378) 0.655 7.474 ( -0.454 -0.454 -0.454) 0.786 7.482 ( -0.078 -0.078 -0.078) 0.135 7.482 ( -0.078 -0.078 -0.078) 0.135 7.492 ( -0.114 -0.114 -0.114) 0.198 7.492 ( -0.114 -0.114 -0.114) 0.198 8.041 ( 0.098 0.098 0.098) 0.170 8.041 ( 0.098 0.098 0.098) 0.170 8.045 ( 0.097 0.097 0.097) 0.168 8.045 ( 0.097 0.097 0.097) 0.168 8.050 ( 0.064 0.064 0.064) 0.111 8.057 ( -0.186 -0.186 -0.186) 0.321 8.057 ( -0.186 -0.186 -0.186) 0.321 8.061 ( -0.216 -0.216 -0.216) 0.373 8.219 ( 0.827 0.827 0.827) 1.433 8.257 ( -0.245 -0.245 -0.245) 0.424 8.257 ( -0.245 -0.245 -0.245) 0.424 8.265 ( -0.314 -0.314 -0.314) 0.544 8.450 ( 0.107 0.107 0.107) 0.186 8.453 ( 0.012 0.012 0.012) 0.021 8.453 ( 0.012 0.012 0.012) 0.021 8.461 ( -0.113 -0.113 -0.113) 0.195 8.470 ( 0.501 0.501 0.501) 0.869 8.470 ( 0.501 0.501 0.501) 0.869 8.471 ( 0.332 0.332 0.332) 0.575 8.490 ( -0.333 -0.333 -0.333) 0.577 8.495 ( -0.231 -0.231 -0.231) 0.400 8.495 ( -0.231 -0.231 -0.231) 0.400 8.498 ( -0.189 -0.189 -0.189) 0.327 8.498 ( -0.189 -0.189 -0.189) 0.327 9.500 ( 0.609 0.609 0.609) 1.055 9.500 ( 0.609 0.609 0.609) 1.055 9.530 ( 1.528 1.528 1.528) 2.646 9.556 ( -1.114 -1.114 -1.114) 1.929 9.556 ( -1.114 -1.114 -1.114) 1.929 9.579 ( -0.223 -0.223 -0.223) 0.387 9.579 ( -0.223 -0.223 -0.223) 0.387 9.603 ( -0.253 -0.253 -0.253) 0.438 10.131 ( -0.154 -0.154 -0.154) 0.266 10.143 ( -0.365 -0.365 -0.365) 0.632 10.143 ( -0.365 -0.365 -0.365) 0.632 10.199 ( -2.248 -2.248 -2.248) 3.894 10.206 ( 0.641 0.641 0.641) 1.111 10.206 ( 0.641 0.641 0.641) 1.111 10.252 ( 0.105 0.105 0.105) 0.181 10.252 ( 0.105 0.105 0.105) 0.181 10.271 ( 0.566 0.566 0.566) 0.981 10.280 ( 0.387 0.387 0.387) 0.670 10.295 ( 0.125 0.125 0.125) 0.217 10.295 ( 0.125 0.125 0.125) 0.217 10.382 ( 1.533 1.533 1.533) 2.656 10.382 ( 1.533 1.533 1.533) 2.656 10.430 ( 0.432 0.432 0.432) 0.748 10.441 ( 0.523 0.523 0.523) 0.906 10.441 ( 0.523 0.523 0.523) 0.906 10.469 ( -0.232 -0.232 -0.232) 0.402 10.469 ( -0.232 -0.232 -0.232) 0.402 10.470 ( -1.448 -1.448 -1.448) 2.508 10.492 ( -0.898 -0.898 -0.898) 1.556 10.493 ( -0.877 -0.877 -0.877) 1.519 10.547 ( -1.243 -1.243 -1.243) 2.153 10.547 ( -1.243 -1.243 -1.243) 2.153 10.675 ( 1.326 1.326 1.326) 2.297 10.695 ( -0.137 -0.137 -0.137) 0.237 10.695 ( -0.137 -0.137 -0.137) 0.237 10.698 ( 0.061 0.061 0.061) 0.105 11.012 ( 1.348 1.348 1.348) 2.335 11.100 ( 2.124 2.124 2.124) 3.678 11.108 ( 1.290 1.290 1.290) 2.234 11.108 ( 1.290 1.290 1.290) 2.234 11.144 ( 0.814 0.814 0.814) 1.410 11.144 ( 0.814 0.814 0.814) 1.410 11.238 ( -1.478 -1.478 -1.478) 2.561 11.238 ( -1.478 -1.478 -1.478) 2.561 11.241 ( -1.331 -1.331 -1.331) 2.306 11.281 ( -0.786 -0.786 -0.786) 1.361 11.281 ( -0.786 -0.786 -0.786) 1.361 11.294 ( -0.466 -0.466 -0.466) 0.808 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -11.046 3.013 5.184) 12.568 0.813 ( 11.046 3.013 5.184) 12.568 0.854 ( -15.222 5.301 3.275) 16.448 0.854 ( 15.222 5.301 3.275) 16.448 1.081 ( -2.756 -3.321 -2.668) 5.074 1.081 ( 2.756 -3.321 -2.668) 5.074 1.233 ( -3.646 2.553 -3.246) 5.509 1.233 ( 3.646 2.553 -3.246) 5.509 1.251 ( -2.505 -0.573 2.268) 3.427 1.251 ( 2.505 -0.573 2.268) 3.427 1.308 ( -4.134 -2.314 -1.095) 4.862 1.308 ( 4.134 -2.314 -1.095) 4.862 1.402 ( -4.574 -4.207 -1.340) 6.357 1.402 ( 4.574 -4.207 -1.340) 6.357 1.455 ( -1.933 -3.801 -4.989) 6.563 1.455 ( 1.933 -3.801 -4.989) 6.563 1.649 ( -1.055 -1.467 -4.028) 4.415 1.649 ( 1.055 -1.467 -4.028) 4.415 1.673 ( -0.794 -3.114 -1.503) 3.547 1.673 ( 0.794 -3.114 -1.503) 3.547 1.847 ( -5.965 5.628 6.181) 10.269 1.847 ( 5.965 5.628 6.181) 10.269 2.007 ( -3.939 1.719 0.879) 4.387 2.007 ( 3.939 1.719 0.879) 4.387 2.077 ( -1.983 0.816 1.109) 2.414 2.077 ( 1.983 0.816 1.109) 2.414 2.135 ( -1.653 0.173 0.533) 1.746 2.135 ( 1.653 0.173 0.533) 1.746 2.419 ( -0.560 1.427 1.590) 2.209 2.419 ( 0.560 1.427 1.590) 2.209 2.513 ( -3.808 -1.638 -1.933) 4.573 2.513 ( 3.808 -1.638 -1.933) 4.573 2.733 ( -1.096 1.616 2.586) 3.241 2.733 ( 1.096 1.616 2.586) 3.241 2.768 ( -1.332 1.317 0.037) 1.874 2.768 ( 1.332 1.317 0.037) 1.874 2.826 ( -0.520 1.597 1.514) 2.261 2.826 ( 0.520 1.597 1.514) 2.261 2.867 ( -1.318 0.266 0.510) 1.438 2.867 ( 1.318 0.266 0.510) 1.438 2.895 ( -0.861 -0.900 -0.777) 1.468 2.895 ( 0.861 -0.900 -0.777) 1.468 2.919 ( -1.995 -1.048 -1.069) 2.494 2.919 ( 1.995 -1.048 -1.069) 2.494 2.951 ( -1.957 0.392 0.706) 2.117 2.951 ( 1.957 0.392 0.706) 2.117 3.002 ( -0.401 -1.239 -1.522) 2.003 3.002 ( 0.401 -1.239 -1.522) 2.003 3.186 ( -0.642 0.524 1.038) 1.328 3.186 ( 0.642 0.524 1.038) 1.328 3.274 ( -0.706 -1.860 -2.595) 3.270 3.274 ( 0.706 -1.860 -2.595) 3.270 3.326 ( -2.389 1.370 1.417) 3.097 3.326 ( 2.389 1.370 1.417) 3.097 3.394 ( -2.633 -1.066 -0.811) 2.955 3.394 ( 2.633 -1.066 -0.811) 2.955 3.855 ( -0.451 -0.614 -0.621) 0.983 3.855 ( 0.451 -0.614 -0.621) 0.983 3.872 ( -0.351 -1.413 -1.408) 2.025 3.872 ( 0.351 -1.413 -1.408) 2.025 3.970 ( -0.467 1.279 1.035) 1.710 3.970 ( 0.467 1.279 1.035) 1.710 3.991 ( -1.694 0.620 0.777) 1.964 3.991 ( 1.694 0.620 0.777) 1.964 4.024 ( -0.246 0.454 0.039) 0.518 4.024 ( 0.246 0.454 0.039) 0.518 4.032 ( -0.707 -0.107 -0.317) 0.782 4.032 ( 0.707 -0.107 -0.317) 0.782 4.060 ( -0.127 -0.578 0.607) 0.848 4.060 ( 0.127 -0.578 0.607) 0.848 4.076 ( -0.757 -0.301 -0.496) 0.953 4.076 ( 0.757 -0.301 -0.496) 0.953 4.138 ( -0.468 1.180 0.603) 1.406 4.138 ( 0.468 1.180 0.603) 1.406 4.158 ( -0.474 -0.170 0.312) 0.593 4.158 ( 0.474 -0.170 0.312) 0.593 4.224 ( -0.547 0.301 -0.170) 0.647 4.224 ( 0.547 0.301 -0.170) 0.647 4.235 ( -0.816 0.094 0.133) 0.832 4.235 ( 0.816 0.094 0.133) 0.832 4.262 ( -0.965 1.235 1.253) 2.007 4.262 ( 0.965 1.235 1.253) 2.007 4.289 ( -2.003 0.592 1.014) 2.321 4.289 ( 2.003 0.592 1.014) 2.321 4.305 ( -1.363 -0.257 0.550) 1.492 4.305 ( 1.363 -0.257 0.550) 1.492 4.322 ( -0.923 0.065 -0.826) 1.240 4.322 ( 0.923 0.065 -0.826) 1.240 4.332 ( -1.586 0.341 -0.491) 1.695 4.332 ( 1.586 0.341 -0.491) 1.695 4.360 ( -1.711 -0.652 -0.331) 1.861 4.360 ( 1.711 -0.652 -0.331) 1.861 4.373 ( -1.174 -1.139 -0.261) 1.656 4.373 ( 1.174 -1.139 -0.261) 1.656 4.393 ( -0.517 -0.887 -1.400) 1.736 4.393 ( 0.517 -0.887 -1.400) 1.736 4.530 ( -0.141 -0.400 -0.401) 0.584 4.530 ( 0.141 -0.400 -0.401) 0.584 4.537 ( -0.430 -0.746 -0.744) 1.138 4.537 ( 0.430 -0.746 -0.744) 1.138 4.692 ( -0.213 0.654 0.727) 1.001 4.692 ( 0.213 0.654 0.727) 1.001 4.701 ( -0.309 0.326 0.342) 0.565 4.701 ( 0.309 0.326 0.342) 0.565 4.714 ( -0.564 0.461 0.153) 0.744 4.714 ( 0.564 0.461 0.153) 0.744 4.723 ( -0.475 -0.105 0.115) 0.500 4.723 ( 0.475 -0.105 0.115) 0.500 4.769 ( -0.578 -0.277 0.014) 0.641 4.769 ( 0.578 -0.277 0.014) 0.641 4.791 ( -0.955 -0.763 -0.978) 1.565 4.791 ( 0.955 -0.763 -0.978) 1.565 4.812 ( -0.174 0.194 0.266) 0.373 4.812 ( 0.174 0.194 0.266) 0.373 4.825 ( -0.306 0.084 0.020) 0.318 4.825 ( 0.306 0.084 0.020) 0.318 4.856 ( -2.340 1.025 0.833) 2.687 4.856 ( 2.340 1.025 0.833) 2.687 4.884 ( -0.406 -0.597 -0.183) 0.744 4.884 ( 0.406 -0.597 -0.183) 0.744 4.906 ( -0.461 -0.751 -1.138) 1.439 4.906 ( 0.461 -0.751 -1.138) 1.439 4.919 ( -0.377 -1.882 -2.013) 2.781 4.919 ( 0.377 -1.882 -2.013) 2.781 5.006 ( -1.104 2.261 2.692) 3.684 5.006 ( 1.104 2.261 2.692) 3.684 5.058 ( -2.668 0.875 0.671) 2.887 5.058 ( 2.668 0.875 0.671) 2.887 6.307 ( -0.453 -0.064 0.153) 0.482 6.307 ( 0.453 -0.064 0.153) 0.482 6.349 ( -1.909 -0.393 -1.165) 2.271 6.349 ( 1.909 -0.393 -1.165) 2.271 6.376 ( -1.654 -1.229 -0.637) 2.157 6.376 ( 1.654 -1.229 -0.637) 2.157 6.441 ( -0.105 -2.879 -2.898) 4.086 6.441 ( 0.105 -2.879 -2.898) 4.086 6.487 ( -0.364 0.344 0.349) 0.610 6.487 ( 0.364 0.344 0.349) 0.610 6.500 ( -0.230 -0.286 -0.272) 0.457 6.500 ( 0.230 -0.286 -0.272) 0.457 6.549 ( -0.262 2.983 2.929) 4.189 6.549 ( 0.262 2.983 2.929) 4.189 6.602 ( -1.666 1.174 1.179) 2.355 6.602 ( 1.666 1.174 1.179) 2.355 7.164 ( -0.033 0.103 0.107) 0.152 7.164 ( 0.033 0.103 0.107) 0.152 7.168 ( -0.266 0.029 0.035) 0.270 7.168 ( 0.266 0.029 0.035) 0.270 7.198 ( -0.112 0.777 0.755) 1.089 7.198 ( 0.112 0.777 0.755) 1.089 7.243 ( -2.489 -0.890 -0.878) 2.785 7.243 ( 2.489 -0.890 -0.878) 2.785 7.384 ( -0.180 0.414 0.660) 0.799 7.384 ( 0.180 0.414 0.660) 0.799 7.397 ( -0.214 0.840 0.347) 0.933 7.397 ( 0.214 0.840 0.347) 0.933 7.416 ( -0.491 -0.434 0.036) 0.657 7.416 ( 0.491 -0.434 0.036) 0.657 7.428 ( -0.495 0.050 -0.150) 0.520 7.428 ( 0.495 0.050 -0.150) 0.520 7.440 ( -0.049 -0.417 -0.202) 0.466 7.440 ( 0.049 -0.417 -0.202) 0.466 7.458 ( -0.809 -0.209 -0.606) 1.032 7.458 ( 0.809 -0.209 -0.606) 1.032 7.480 ( -0.226 -0.212 0.077) 0.319 7.480 ( 0.226 -0.212 0.077) 0.319 7.492 ( -0.240 -0.508 -0.623) 0.839 7.492 ( 0.240 -0.508 -0.623) 0.839 8.042 ( -0.070 0.124 0.179) 0.229 8.042 ( 0.070 0.124 0.179) 0.229 8.048 ( -0.026 -0.025 -0.125) 0.130 8.048 ( 0.026 -0.025 -0.125) 0.130 8.052 ( -0.215 0.026 0.034) 0.219 8.052 ( 0.215 0.026 0.034) 0.219 8.057 ( -0.163 -0.222 -0.183) 0.331 8.057 ( 0.163 -0.222 -0.183) 0.331 8.239 ( -1.094 0.517 0.508) 1.312 8.239 ( 1.094 0.517 0.508) 1.312 8.260 ( -0.244 -0.319 -0.310) 0.508 8.260 ( 0.244 -0.319 -0.310) 0.508 8.452 ( -0.092 -0.081 -0.074) 0.143 8.452 ( 0.092 -0.081 -0.074) 0.143 8.457 ( -0.250 -0.182 -0.189) 0.363 8.457 ( 0.250 -0.182 -0.189) 0.363 8.476 ( -0.194 0.393 0.349) 0.560 8.476 ( 0.194 0.393 0.349) 0.560 8.484 ( -0.618 0.137 0.097) 0.640 8.484 ( 0.618 0.137 0.097) 0.640 8.489 ( -0.315 -0.110 0.054) 0.338 8.489 ( 0.315 -0.110 0.054) 0.338 8.496 ( -0.036 -0.223 -0.302) 0.377 8.496 ( 0.036 -0.223 -0.302) 0.377 9.512 ( -0.203 0.180 0.228) 0.354 9.512 ( 0.203 0.180 0.228) 0.354 9.538 ( -0.209 -0.605 -0.771) 1.002 9.538 ( 0.209 -0.605 -0.771) 1.002 9.561 ( -1.292 0.625 0.845) 1.666 9.561 ( 1.292 0.625 0.845) 1.666 9.589 ( -0.848 0.049 -0.084) 0.853 9.589 ( 0.848 0.049 -0.084) 0.853 10.135 ( -0.376 -1.477 -0.939) 1.790 10.135 ( 0.376 -1.477 -0.939) 1.790 10.156 ( -1.658 -1.929 -2.233) 3.385 10.156 ( 1.658 -1.929 -2.233) 3.385 10.217 ( -0.500 0.792 0.465) 1.046 10.217 ( 0.500 0.792 0.465) 1.046 10.248 ( -0.876 -0.325 -0.518) 1.068 10.248 ( 0.876 -0.325 -0.518) 1.068 10.281 ( -0.340 0.599 1.089) 1.288 10.281 ( 0.340 0.599 1.089) 1.288 10.297 ( -0.098 0.332 0.180) 0.390 10.297 ( 0.098 0.332 0.180) 0.390 10.412 ( -1.813 1.549 1.560) 2.850 10.412 ( 1.813 1.549 1.560) 2.850 10.431 ( -2.332 0.819 0.548) 2.532 10.431 ( 2.332 0.819 0.548) 2.532 10.450 ( -0.175 0.076 0.659) 0.686 10.450 ( 0.175 0.076 0.659) 0.686 10.460 ( -1.432 -0.230 0.112) 1.455 10.460 ( 1.432 -0.230 0.112) 1.455 10.491 ( -0.980 0.364 -1.531) 1.854 10.491 ( 0.980 0.364 -1.531) 1.854 10.534 ( -1.046 -2.640 -1.081) 3.039 10.534 ( 1.046 -2.640 -1.081) 3.039 10.672 ( -0.248 2.561 2.172) 3.367 10.672 ( 0.248 2.561 2.172) 3.367 10.709 ( -0.585 0.752 0.708) 1.187 10.709 ( 0.585 0.752 0.708) 1.187 11.064 ( -3.117 0.026 0.221) 3.125 11.064 ( 3.117 0.026 0.221) 3.125 11.140 ( -0.141 -2.760 -2.425) 3.677 11.140 ( 0.141 -2.760 -2.425) 3.677 11.164 ( -1.058 1.635 0.987) 2.183 11.164 ( 1.058 1.635 0.987) 2.183 11.212 ( -0.143 -0.457 -0.030) 0.480 11.212 ( 0.143 -0.457 -0.030) 0.480 11.240 ( -1.898 0.946 0.730) 2.242 11.240 ( 1.898 0.946 0.730) 2.242 11.285 ( -0.399 -0.794 -0.802) 1.197 11.285 ( 0.399 -0.794 -0.802) 1.197 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -1.362 -4.439 1.141) 4.782 0.922 ( -0.091 -4.387 1.141) 4.534 0.922 ( 0.091 4.387 1.141) 4.534 0.922 ( 1.362 4.439 1.141) 4.782 1.049 ( -4.140 -6.302 0.476) 7.555 1.049 ( 0.293 -5.954 0.476) 5.980 1.049 ( -0.293 5.954 0.476) 5.980 1.049 ( 4.140 6.302 0.476) 7.555 1.337 ( -2.856 -1.951 -2.805) 4.454 1.337 ( 2.267 -1.747 -2.805) 4.008 1.337 ( -2.267 1.747 -2.805) 4.008 1.337 ( 2.856 1.951 -2.805) 4.454 1.386 ( -2.288 -3.103 -1.539) 4.151 1.386 ( 2.212 -3.089 -1.539) 4.100 1.386 ( -2.212 3.089 -1.539) 4.100 1.386 ( 2.288 3.103 -1.539) 4.151 1.619 ( -2.268 -1.621 -4.298) 5.123 1.619 ( 0.734 -1.216 -4.298) 4.527 1.619 ( -0.734 1.216 -4.298) 4.527 1.619 ( 2.268 1.621 -4.298) 5.123 1.966 ( -4.817 -4.969 6.856) 9.742 1.966 ( 4.782 -4.961 6.856) 9.720 1.966 ( -4.782 4.961 6.856) 9.720 1.966 ( 4.817 4.969 6.856) 9.742 2.118 ( -2.093 -1.969 0.014) 2.873 2.118 ( 1.925 -1.925 0.014) 2.722 2.118 ( -1.925 1.925 0.014) 2.722 2.118 ( 2.093 1.969 0.014) 2.873 2.464 ( -2.604 -2.808 -0.107) 3.831 2.464 ( 2.109 -2.702 -0.107) 3.429 2.464 ( -2.109 2.702 -0.107) 3.429 2.464 ( 2.604 2.808 -0.107) 3.831 2.769 ( -0.400 -1.260 2.600) 2.917 2.769 ( 0.163 -1.247 2.600) 2.888 2.769 ( -0.163 1.247 2.600) 2.888 2.769 ( 0.400 1.260 2.600) 2.917 2.867 ( -1.833 -0.909 -0.138) 2.050 2.867 ( -1.039 0.506 -0.138) 1.164 2.867 ( 1.039 -0.506 -0.138) 1.164 2.867 ( 1.833 0.909 -0.138) 2.050 2.884 ( -0.995 -1.589 -0.889) 2.075 2.884 ( 0.651 -1.544 -0.889) 1.897 2.884 ( -0.651 1.544 -0.889) 1.897 2.884 ( 0.995 1.589 -0.889) 2.075 2.973 ( -1.328 -1.556 -0.717) 2.167 2.973 ( 1.117 -1.514 -0.717) 2.013 2.973 ( -1.117 1.514 -0.717) 2.013 2.973 ( 1.328 1.556 -0.717) 2.167 3.220 ( -1.061 -2.482 -2.561) 3.721 3.220 ( -0.855 -2.462 -2.561) 3.654 3.220 ( 0.855 2.462 -2.561) 3.654 3.220 ( 1.061 2.482 -2.561) 3.721 3.364 ( -2.051 -1.935 1.765) 3.327 3.364 ( 2.019 -1.926 1.765) 3.302 3.364 ( -2.019 1.926 1.765) 3.302 3.364 ( 2.051 1.935 1.765) 3.327 3.852 ( -0.440 -0.423 -1.325) 1.458 3.852 ( 0.391 -0.410 -1.325) 1.441 3.852 ( -0.391 0.410 -1.325) 1.441 3.852 ( 0.440 0.423 -1.325) 1.458 3.997 ( -1.115 -0.885 0.558) 1.529 3.997 ( 0.614 -0.752 0.558) 1.120 3.997 ( -0.614 0.752 0.558) 1.120 3.997 ( 1.115 0.885 0.558) 1.529 4.020 ( -0.870 -0.620 0.656) 1.254 4.020 ( 0.520 -0.513 0.656) 0.982 4.020 ( -0.520 0.513 0.656) 0.982 4.020 ( 0.870 0.620 0.656) 1.254 4.067 ( -0.619 -0.670 -1.055) 1.394 4.067 ( 0.464 -0.637 -1.055) 1.317 4.067 ( -0.464 0.637 -1.055) 1.317 4.067 ( 0.619 0.670 -1.055) 1.394 4.156 ( -0.720 -0.401 1.130) 1.399 4.156 ( -0.109 -0.184 1.130) 1.150 4.156 ( 0.109 0.184 1.130) 1.150 4.156 ( 0.720 0.401 1.130) 1.399 4.228 ( -0.467 -0.402 0.047) 0.618 4.228 ( 0.076 -0.329 0.047) 0.341 4.228 ( -0.076 0.329 0.047) 0.341 4.228 ( 0.467 0.402 0.047) 0.618 4.293 ( -1.610 -0.669 0.601) 1.844 4.293 ( -0.908 0.077 0.601) 1.092 4.293 ( 0.908 -0.077 0.601) 1.092 4.293 ( 1.610 0.669 0.601) 1.844 4.311 ( -0.930 -1.774 0.718) 2.128 4.311 ( 0.919 -1.773 0.718) 2.122 4.311 ( -0.919 1.773 0.718) 2.122 4.311 ( 0.930 1.774 0.718) 2.128 4.341 ( -1.938 -0.722 -0.513) 2.130 4.341 ( -1.348 0.190 -0.513) 1.455 4.341 ( 1.348 -0.190 -0.513) 1.455 4.341 ( 1.938 0.722 -0.513) 2.130 4.371 ( -0.368 -1.063 -1.111) 1.581 4.371 ( 0.253 -1.054 -1.111) 1.552 4.371 ( -0.253 1.054 -1.111) 1.552 4.371 ( 0.368 1.063 -1.111) 1.581 4.526 ( -0.152 -0.146 -0.791) 0.818 4.526 ( 0.059 -0.128 -0.791) 0.803 4.526 ( -0.059 0.128 -0.791) 0.803 4.526 ( 0.152 0.146 -0.791) 0.818 4.703 ( -0.293 -0.300 0.493) 0.647 4.703 ( 0.262 -0.293 0.493) 0.630 4.703 ( -0.262 0.293 0.493) 0.630 4.703 ( 0.293 0.300 0.493) 0.647 4.720 ( -0.426 -0.328 0.586) 0.795 4.720 ( 0.400 -0.320 0.586) 0.778 4.720 ( -0.400 0.320 0.586) 0.778 4.720 ( 0.426 0.328 0.586) 0.795 4.774 ( -0.550 -0.711 -0.978) 1.328 4.774 ( 0.384 -0.683 -0.978) 1.253 4.774 ( -0.384 0.683 -0.978) 1.253 4.774 ( 0.550 0.711 -0.978) 1.328 4.819 ( -0.283 -0.529 -0.449) 0.750 4.819 ( -0.158 -0.516 -0.449) 0.702 4.819 ( 0.158 0.516 -0.449) 0.702 4.819 ( 0.283 0.529 -0.449) 0.750 4.879 ( -1.338 -0.524 0.247) 1.458 4.879 ( -0.832 0.009 0.247) 0.868 4.879 ( 0.832 -0.009 0.247) 0.868 4.879 ( 1.338 0.524 0.247) 1.458 4.891 ( -0.615 -0.430 -1.167) 1.387 4.891 ( 0.228 -0.321 -1.167) 1.232 4.891 ( -0.228 0.321 -1.167) 1.232 4.891 ( 0.615 0.430 -1.167) 1.387 5.050 ( -1.487 -1.619 2.472) 3.308 5.050 ( 1.357 -1.591 2.472) 3.238 5.050 ( -1.357 1.591 2.472) 3.238 5.050 ( 1.487 1.619 2.472) 3.308 6.320 ( -1.228 -1.425 -0.821) 2.053 6.320 ( 1.220 -1.423 -0.821) 2.046 6.320 ( -1.220 1.423 -0.821) 2.046 6.320 ( 1.228 1.425 -0.821) 2.053 6.391 ( -1.117 -1.710 -2.385) 3.140 6.391 ( -0.258 -1.621 -2.385) 2.895 6.391 ( 0.258 1.621 -2.385) 2.895 6.391 ( 1.117 1.710 -2.385) 3.140 6.493 ( -0.300 -0.311 -0.036) 0.434 6.493 ( 0.216 -0.293 -0.036) 0.366 6.493 ( -0.216 0.293 -0.036) 0.366 6.493 ( 0.300 0.311 -0.036) 0.434 6.598 ( -1.190 -1.442 2.827) 3.390 6.598 ( 0.082 -1.314 2.827) 3.119 6.598 ( -0.082 1.314 2.827) 3.119 6.598 ( 1.190 1.442 2.827) 3.390 7.166 ( -0.124 -0.141 -0.006) 0.188 7.166 ( 0.027 -0.128 -0.006) 0.131 7.166 ( -0.027 0.128 -0.006) 0.131 7.166 ( 0.124 0.141 -0.006) 0.188 7.220 ( -1.285 -1.275 0.041) 1.811 7.220 ( 1.277 -1.273 0.041) 1.804 7.220 ( -1.277 1.273 0.041) 1.804 7.220 ( 1.285 1.275 0.041) 1.811 7.398 ( -0.227 -0.806 0.491) 0.971 7.398 ( -0.025 -0.798 0.491) 0.938 7.398 ( 0.025 0.798 0.491) 0.938 7.398 ( 0.227 0.806 0.491) 0.971 7.419 ( -0.438 -0.970 0.431) 1.148 7.419 ( 0.377 -0.964 0.431) 1.121 7.419 ( -0.377 0.964 0.431) 1.121 7.419 ( 0.438 0.970 0.431) 1.148 7.446 ( -0.522 -0.923 -0.619) 1.227 7.446 ( 0.248 -0.894 -0.619) 1.115 7.446 ( -0.248 0.894 -0.619) 1.115 7.446 ( 0.522 0.923 -0.619) 1.227 7.482 ( -0.268 -0.448 -0.641) 0.827 7.482 ( 0.185 -0.437 -0.641) 0.798 7.482 ( -0.185 0.437 -0.641) 0.798 7.482 ( 0.268 0.448 -0.641) 0.827 8.046 ( -0.112 -0.206 -0.032) 0.237 8.046 ( 0.031 -0.199 -0.032) 0.204 8.046 ( -0.031 0.199 -0.032) 0.204 8.046 ( 0.112 0.206 -0.032) 0.237 8.053 ( -0.145 -0.136 -0.022) 0.200 8.053 ( 0.133 -0.133 -0.022) 0.189 8.053 ( -0.133 0.133 -0.022) 0.189 8.053 ( 0.145 0.136 -0.022) 0.200 8.251 ( -0.584 -0.586 0.181) 0.847 8.251 ( 0.513 -0.569 0.181) 0.787 8.251 ( -0.513 0.569 0.181) 0.787 8.251 ( 0.584 0.586 0.181) 0.847 8.453 ( -0.157 -0.160 -0.286) 0.363 8.453 ( 0.152 -0.158 -0.286) 0.360 8.453 ( -0.152 0.158 -0.286) 0.360 8.453 ( 0.157 0.160 -0.286) 0.363 8.483 ( -0.243 -0.249 0.137) 0.374 8.483 ( 0.179 -0.235 0.137) 0.325 8.483 ( -0.179 0.235 0.137) 0.325 8.483 ( 0.243 0.249 0.137) 0.374 8.490 ( -0.110 -0.305 0.038) 0.327 8.490 ( 0.007 -0.300 0.038) 0.303 8.490 ( -0.007 0.300 0.038) 0.303 8.490 ( 0.110 0.305 0.038) 0.327 9.521 ( -0.414 -0.712 -0.699) 1.080 9.521 ( -0.202 -0.688 -0.699) 1.001 9.521 ( 0.202 0.688 -0.699) 1.001 9.521 ( 0.414 0.712 -0.699) 1.080 9.580 ( -0.744 -0.859 1.042) 1.542 9.580 ( 0.509 -0.815 1.042) 1.418 9.580 ( -0.509 0.815 1.042) 1.418 9.580 ( 0.744 0.859 1.042) 1.542 10.127 ( -0.465 -0.691 -2.107) 2.265 10.127 ( 0.457 -0.690 -2.107) 2.263 10.127 ( -0.457 0.690 -2.107) 2.263 10.127 ( 0.465 0.691 -2.107) 2.265 10.233 ( -0.710 -0.869 -0.534) 1.243 10.233 ( -0.098 -0.795 -0.534) 0.963 10.233 ( 0.098 0.795 -0.534) 0.963 10.233 ( 0.710 0.869 -0.534) 1.243 10.295 ( -0.283 -0.516 0.590) 0.833 10.295 ( 0.085 -0.498 0.590) 0.776 10.295 ( -0.085 0.498 0.590) 0.776 10.295 ( 0.283 0.516 0.590) 0.833 10.439 ( -0.967 -0.523 0.195) 1.117 10.439 ( 0.356 -0.268 0.195) 0.487 10.439 ( -0.356 0.268 0.195) 0.487 10.439 ( 0.967 0.523 0.195) 1.117 10.452 ( -1.122 -0.138 0.753) 1.359 10.452 ( -1.122 0.138 0.753) 1.359 10.452 ( 1.122 -0.138 0.753) 1.359 10.452 ( 1.122 0.138 0.753) 1.359 10.500 ( -1.859 -0.904 0.129) 2.071 10.500 ( -1.149 -0.532 0.129) 1.273 10.500 ( 1.149 0.532 0.129) 1.273 10.500 ( 1.859 0.904 0.129) 2.071 10.708 ( -1.079 -0.984 2.589) 2.973 10.708 ( 0.996 -0.962 2.589) 2.936 10.708 ( -0.996 0.962 2.589) 2.936 10.708 ( 1.079 0.984 2.589) 2.973 11.088 ( -2.126 -2.206 -3.053) 4.325 11.088 ( 1.579 -2.088 -3.053) 4.021 11.088 ( -1.579 2.088 -3.053) 4.021 11.088 ( 2.126 2.206 -3.053) 4.325 11.194 ( -1.049 -1.184 0.253) 1.602 11.194 ( -0.472 -1.088 0.253) 1.212 11.194 ( 0.472 1.088 0.253) 1.212 11.194 ( 1.049 1.184 0.253) 1.602 11.263 ( -1.260 -1.260 0.873) 1.984 11.263 ( 1.052 -1.212 0.873) 1.826 11.263 ( -1.052 1.212 0.873) 1.826 11.263 ( 1.260 1.260 0.873) 1.984 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 1.072 ( 0.000 0.000 0.000) 0.000 1.072 ( 0.000 0.000 0.000) 0.000 1.072 ( 0.000 0.000 0.000) 0.000 1.072 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.525 ( -0.000 -0.000 -0.000) 0.000 1.525 ( -0.000 -0.000 -0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 2.071 ( -0.000 -0.000 -0.000) 0.000 2.071 ( -0.000 -0.000 -0.000) 0.000 2.071 ( -0.000 -0.000 -0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.837 ( -0.000 -0.000 -0.000) 0.000 2.837 ( -0.000 -0.000 -0.000) 0.000 2.837 ( -0.000 -0.000 -0.000) 0.000 2.837 ( -0.000 -0.000 -0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 4.014 ( -0.000 -0.000 -0.000) 0.000 4.014 ( -0.000 -0.000 -0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.051 ( -0.000 -0.000 -0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.322 ( -0.000 -0.000 -0.000) 0.000 4.322 ( -0.000 -0.000 -0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.326 ( -0.000 -0.000 -0.000) 0.000 4.326 ( -0.000 -0.000 -0.000) 0.000 4.326 ( -0.000 -0.000 -0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.516 ( 0.000 0.000 0.000) 0.000 4.516 ( 0.000 0.000 0.000) 0.000 4.516 ( 0.000 0.000 0.000) 0.000 4.516 ( 0.000 0.000 0.000) 0.000 4.709 ( 0.000 0.000 0.000) 0.000 4.709 ( 0.000 0.000 0.000) 0.000 4.709 ( 0.000 0.000 0.000) 0.000 4.709 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.762 ( 0.000 0.000 0.000) 0.000 4.762 ( 0.000 0.000 0.000) 0.000 4.762 ( 0.000 0.000 0.000) 0.000 4.762 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.370 ( 0.000 0.000 0.000) 0.000 6.370 ( 0.000 0.000 0.000) 0.000 6.370 ( 0.000 0.000 0.000) 0.000 6.370 ( 0.000 0.000 0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 6.629 ( 0.000 0.000 0.000) 0.000 6.629 ( 0.000 0.000 0.000) 0.000 6.629 ( 0.000 0.000 0.000) 0.000 6.629 ( 0.000 0.000 0.000) 0.000 7.166 ( 0.000 0.000 0.000) 0.000 7.166 ( 0.000 0.000 0.000) 0.000 7.166 ( 0.000 0.000 0.000) 0.000 7.166 ( 0.000 0.000 0.000) 0.000 7.220 ( 0.000 0.000 0.000) 0.000 7.220 ( 0.000 0.000 0.000) 0.000 7.220 ( 0.000 0.000 0.000) 0.000 7.220 ( 0.000 0.000 0.000) 0.000 7.406 ( 0.000 0.000 0.000) 0.000 7.406 ( 0.000 0.000 0.000) 0.000 7.406 ( 0.000 0.000 0.000) 0.000 7.406 ( 0.000 0.000 0.000) 0.000 7.427 ( -0.000 -0.000 -0.000) 0.000 7.427 ( 0.000 0.000 0.000) 0.000 7.427 ( 0.000 0.000 0.000) 0.000 7.427 ( 0.000 0.000 0.000) 0.000 7.435 ( -0.000 -0.000 -0.000) 0.000 7.435 ( 0.000 0.000 0.000) 0.000 7.435 ( 0.000 0.000 0.000) 0.000 7.435 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 0.000) 0.000 8.053 ( 0.000 0.000 0.000) 0.000 8.053 ( 0.000 0.000 0.000) 0.000 8.053 ( 0.000 0.000 0.000) 0.000 8.053 ( 0.000 0.000 0.000) 0.000 8.253 ( 0.000 0.000 0.000) 0.000 8.253 ( 0.000 0.000 0.000) 0.000 8.253 ( 0.000 0.000 0.000) 0.000 8.253 ( 0.000 0.000 0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 8.485 ( 0.000 0.000 0.000) 0.000 8.485 ( 0.000 0.000 0.000) 0.000 8.485 ( 0.000 0.000 0.000) 0.000 8.485 ( 0.000 0.000 0.000) 0.000 8.491 ( 0.000 0.000 0.000) 0.000 8.491 ( 0.000 0.000 0.000) 0.000 8.491 ( 0.000 0.000 0.000) 0.000 8.491 ( 0.000 0.000 0.000) 0.000 9.514 ( 0.000 0.000 0.000) 0.000 9.514 ( 0.000 0.000 0.000) 0.000 9.514 ( 0.000 0.000 0.000) 0.000 9.514 ( 0.000 0.000 0.000) 0.000 9.591 ( 0.000 0.000 0.000) 0.000 9.591 ( 0.000 0.000 0.000) 0.000 9.591 ( 0.000 0.000 0.000) 0.000 9.591 ( 0.000 0.000 0.000) 0.000 10.103 ( 0.000 0.000 0.000) 0.000 10.103 ( 0.000 0.000 0.000) 0.000 10.103 ( 0.000 0.000 0.000) 0.000 10.103 ( 0.000 0.000 0.000) 0.000 10.225 ( 0.000 0.000 0.000) 0.000 10.225 ( 0.000 0.000 0.000) 0.000 10.225 ( 0.000 0.000 0.000) 0.000 10.225 ( 0.000 0.000 0.000) 0.000 10.303 ( 0.000 0.000 0.000) 0.000 10.303 ( 0.000 0.000 0.000) 0.000 10.303 ( 0.000 0.000 0.000) 0.000 10.303 ( 0.000 0.000 0.000) 0.000 10.440 ( 0.000 0.000 0.000) 0.000 10.440 ( 0.000 0.000 0.000) 0.000 10.440 ( 0.000 0.000 0.000) 0.000 10.440 ( 0.000 0.000 0.000) 0.000 10.459 ( 0.000 0.000 0.000) 0.000 10.459 ( 0.000 0.000 0.000) 0.000 10.459 ( 0.000 0.000 0.000) 0.000 10.459 ( 0.000 0.000 0.000) 0.000 10.505 ( 0.000 0.000 0.000) 0.000 10.505 ( 0.000 0.000 0.000) 0.000 10.505 ( 0.000 0.000 0.000) 0.000 10.505 ( 0.000 0.000 0.000) 0.000 10.741 ( 0.000 0.000 0.000) 0.000 10.741 ( 0.000 0.000 0.000) 0.000 10.741 ( 0.000 0.000 0.000) 0.000 10.741 ( 0.000 0.000 0.000) 0.000 11.051 ( 0.000 0.000 0.000) 0.000 11.051 ( 0.000 0.000 0.000) 0.000 11.051 ( 0.000 0.000 0.000) 0.000 11.051 ( 0.000 0.000 0.000) 0.000 11.194 ( 0.000 0.000 0.000) 0.000 11.194 ( 0.000 0.000 0.000) 0.000 11.194 ( 0.000 0.000 0.000) 0.000 11.194 ( 0.000 0.000 0.000) 0.000 11.273 ( 0.000 0.000 0.000) 0.000 11.273 ( 0.000 0.000 0.000) 0.000 11.273 ( 0.000 0.000 0.000) 0.000 11.273 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15360 10.0 84.337 84.337 84.337 0.000 0.000 -0.000 3/15360 20.0 22.634 22.634 22.634 0.000 0.000 -0.000 3/15360 30.0 11.138 11.138 11.138 0.000 0.000 -0.000 3/15360 40.0 7.089 7.089 7.089 0.000 0.000 -0.000 3/15360 50.0 5.143 5.143 5.143 0.000 0.000 -0.000 3/15360 60.0 4.027 4.027 4.027 0.000 0.000 -0.000 3/15360 70.0 3.309 3.309 3.309 0.000 0.000 -0.000 3/15360 80.0 2.810 2.810 2.810 0.000 0.000 -0.000 3/15360 90.0 2.444 2.444 2.444 0.000 0.000 -0.000 3/15360 100.0 2.164 2.164 2.164 0.000 0.000 -0.000 3/15360 110.0 1.943 1.943 1.943 0.000 0.000 -0.000 3/15360 120.0 1.764 1.764 1.764 0.000 0.000 -0.000 3/15360 130.0 1.616 1.616 1.616 0.000 0.000 -0.000 3/15360 140.0 1.491 1.491 1.491 0.000 0.000 -0.000 3/15360 150.0 1.385 1.385 1.385 0.000 0.000 -0.000 3/15360 160.0 1.293 1.293 1.293 0.000 0.000 -0.000 3/15360 170.0 1.213 1.213 1.213 0.000 0.000 -0.000 3/15360 180.0 1.143 1.143 1.143 0.000 0.000 -0.000 3/15360 190.0 1.080 1.080 1.080 0.000 0.000 -0.000 3/15360 200.0 1.024 1.024 1.024 0.000 0.000 -0.000 3/15360 210.0 0.974 0.974 0.974 0.000 0.000 -0.000 3/15360 220.0 0.928 0.928 0.928 0.000 0.000 -0.000 3/15360 230.0 0.887 0.887 0.887 0.000 0.000 -0.000 3/15360 240.0 0.849 0.849 0.849 0.000 0.000 -0.000 3/15360 250.0 0.814 0.814 0.814 0.000 0.000 -0.000 3/15360 260.0 0.782 0.782 0.782 0.000 0.000 -0.000 3/15360 270.0 0.753 0.753 0.753 0.000 0.000 -0.000 3/15360 280.0 0.726 0.726 0.726 0.000 0.000 -0.000 3/15360 290.0 0.700 0.700 0.700 0.000 0.000 -0.000 3/15360 300.0 0.677 0.677 0.677 0.000 0.000 -0.000 3/15360 310.0 0.655 0.655 0.655 0.000 0.000 -0.000 3/15360 320.0 0.634 0.634 0.634 0.000 0.000 -0.000 3/15360 330.0 0.615 0.615 0.615 0.000 0.000 -0.000 3/15360 340.0 0.596 0.596 0.596 0.000 0.000 -0.000 3/15360 350.0 0.579 0.579 0.579 0.000 0.000 -0.000 3/15360 360.0 0.563 0.563 0.563 0.000 0.000 -0.000 3/15360 370.0 0.548 0.548 0.548 0.000 0.000 -0.000 3/15360 380.0 0.533 0.533 0.533 0.000 0.000 -0.000 3/15360 390.0 0.520 0.520 0.520 0.000 0.000 -0.000 3/15360 400.0 0.507 0.507 0.507 0.000 0.000 -0.000 3/15360 410.0 0.494 0.494 0.494 0.000 0.000 -0.000 3/15360 420.0 0.482 0.482 0.482 0.000 0.000 -0.000 3/15360 430.0 0.471 0.471 0.471 0.000 0.000 -0.000 3/15360 440.0 0.460 0.460 0.460 0.000 0.000 -0.000 3/15360 450.0 0.450 0.450 0.450 0.000 0.000 -0.000 3/15360 460.0 0.440 0.440 0.440 0.000 0.000 -0.000 3/15360 470.0 0.431 0.431 0.431 0.000 0.000 -0.000 3/15360 480.0 0.422 0.422 0.422 0.000 0.000 -0.000 3/15360 490.0 0.413 0.413 0.413 0.000 0.000 -0.000 3/15360 500.0 0.405 0.405 0.405 0.000 0.000 -0.000 3/15360 510.0 0.397 0.397 0.397 0.000 0.000 -0.000 3/15360 520.0 0.390 0.390 0.390 0.000 0.000 -0.000 3/15360 530.0 0.382 0.382 0.382 0.000 0.000 -0.000 3/15360 540.0 0.375 0.375 0.375 0.000 0.000 -0.000 3/15360 550.0 0.368 0.368 0.368 0.000 0.000 -0.000 3/15360 560.0 0.362 0.362 0.362 0.000 0.000 -0.000 3/15360 570.0 0.355 0.355 0.355 0.000 0.000 -0.000 3/15360 580.0 0.349 0.349 0.349 0.000 0.000 -0.000 3/15360 590.0 0.343 0.343 0.343 0.000 0.000 -0.000 3/15360 600.0 0.338 0.338 0.338 0.000 0.000 -0.000 3/15360 610.0 0.332 0.332 0.332 0.000 0.000 -0.000 3/15360 620.0 0.327 0.327 0.327 0.000 0.000 -0.000 3/15360 630.0 0.322 0.322 0.322 0.000 0.000 -0.000 3/15360 640.0 0.317 0.317 0.317 0.000 0.000 -0.000 3/15360 650.0 0.312 0.312 0.312 0.000 0.000 -0.000 3/15360 660.0 0.307 0.307 0.307 0.000 0.000 -0.000 3/15360 670.0 0.302 0.302 0.302 0.000 0.000 -0.000 3/15360 680.0 0.298 0.298 0.298 0.000 0.000 -0.000 3/15360 690.0 0.294 0.294 0.294 0.000 0.000 -0.000 3/15360 700.0 0.290 0.290 0.290 0.000 0.000 -0.000 3/15360 710.0 0.285 0.285 0.285 0.000 0.000 -0.000 3/15360 720.0 0.282 0.282 0.282 0.000 0.000 -0.000 3/15360 730.0 0.278 0.278 0.278 0.000 0.000 -0.000 3/15360 740.0 0.274 0.274 0.274 0.000 0.000 -0.000 3/15360 750.0 0.270 0.270 0.270 0.000 0.000 -0.000 3/15360 760.0 0.267 0.267 0.267 0.000 0.000 -0.000 3/15360 770.0 0.263 0.263 0.263 0.000 0.000 -0.000 3/15360 780.0 0.260 0.260 0.260 0.000 0.000 -0.000 3/15360 790.0 0.257 0.257 0.257 0.000 0.000 -0.000 3/15360 800.0 0.253 0.253 0.253 0.000 0.000 -0.000 3/15360 810.0 0.250 0.250 0.250 0.000 0.000 -0.000 3/15360 820.0 0.247 0.247 0.247 0.000 0.000 -0.000 3/15360 830.0 0.244 0.244 0.244 0.000 0.000 -0.000 3/15360 840.0 0.241 0.241 0.241 0.000 0.000 -0.000 3/15360 850.0 0.239 0.239 0.239 0.000 0.000 -0.000 3/15360 860.0 0.236 0.236 0.236 0.000 0.000 -0.000 3/15360 870.0 0.233 0.233 0.233 0.000 0.000 -0.000 3/15360 880.0 0.230 0.230 0.230 0.000 0.000 -0.000 3/15360 890.0 0.228 0.228 0.228 0.000 0.000 -0.000 3/15360 900.0 0.225 0.225 0.225 0.000 0.000 -0.000 3/15360 910.0 0.223 0.223 0.223 0.000 0.000 -0.000 3/15360 920.0 0.220 0.220 0.220 0.000 0.000 -0.000 3/15360 930.0 0.218 0.218 0.218 0.000 0.000 -0.000 3/15360 940.0 0.216 0.216 0.216 0.000 0.000 -0.000 3/15360 950.0 0.214 0.214 0.214 0.000 0.000 -0.000 3/15360 960.0 0.211 0.211 0.211 0.000 0.000 -0.000 3/15360 970.0 0.209 0.209 0.209 0.000 0.000 -0.000 3/15360 980.0 0.207 0.207 0.207 0.000 0.000 -0.000 3/15360 990.0 0.205 0.205 0.205 0.000 0.000 -0.000 3/15360 1000.0 0.203 0.203 0.203 0.000 0.000 -0.000 3/15360 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:27:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|