----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:18:18]------------------------- Compiled with OpenMP support (max 48 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.505178839999999 5.505178839999999 5.505178839999999 b 5.505178839999999 -5.505178839999999 5.505178839999999 c 5.505178839999999 5.505178839999999 -5.505178839999999 Atomic positions (fractional): *1 O 0.19734569163381 0.00000000000000 0.47126090035468 15.999 2 O 0.47126090035468 0.19734569163381 0.00000000000000 15.999 3 O 0.27391520872087 0.80265430836619 0.80265430836619 15.999 4 O 0.00000000000000 0.47126090035468 0.19734569163381 15.999 5 O 0.52873909964532 0.52873909964532 0.72608479127913 15.999 6 O 0.80265430836619 0.80265430836619 0.27391520872087 15.999 7 O 0.19734569163381 0.47126090035468 0.00000000000000 15.999 8 O 0.72608479127913 0.52873909964532 0.52873909964532 15.999 9 O 0.00000000000000 0.19734569163381 0.47126090035468 15.999 10 O 0.80265430836619 0.27391520872087 0.80265430836619 15.999 11 O 0.52873909964532 0.72608479127913 0.52873909964532 15.999 12 O 0.47126090035468 0.00000000000000 0.19734569163381 15.999 *13 O 0.19971040950703 0.48730341544907 0.48730341544907 15.999 14 O 0.51269658455093 0.00000000000000 0.71240699405796 15.999 15 O 0.51269658455093 0.71240699405796 0.00000000000000 15.999 16 O 0.28759300594204 0.28759300594204 0.80028959049297 15.999 17 O 0.80028959049297 0.28759300594204 0.28759300594204 15.999 18 O 0.48730341544907 0.48730341544907 0.19971040950703 15.999 19 O 0.71240699405796 0.51269658455093 0.00000000000000 15.999 20 O 0.71240699405796 0.00000000000000 0.51269658455093 15.999 21 O 0.48730341544907 0.19971040950703 0.48730341544907 15.999 22 O 0.00000000000000 0.51269658455093 0.71240699405796 15.999 23 O 0.00000000000000 0.71240699405796 0.51269658455093 15.999 24 O 0.28759300594204 0.80028959049297 0.28759300594204 15.999 *25 Sb 1.00000000000000 1.00000000000000 0.50861677818801 121.760 26 Sb 0.00000000000000 0.50861677818801 0.00000000000000 121.760 27 Sb 0.49138322181199 0.49138322181199 0.49138322181199 121.760 28 Sb 0.50861677818801 0.00000000000000 0.00000000000000 121.760 *29 Sb 0.72310694509510 0.72310694509510 0.00000000000000 121.760 30 Sb 0.27689305490490 0.27689305490490 0.00000000000000 121.760 31 Sb 0.00000000000000 0.72310694509510 0.72310694509510 121.760 32 Sb 0.00000000000000 0.27689305490490 0.27689305490490 121.760 33 Sb 0.72310694509510 0.00000000000000 0.72310694509510 121.760 34 Sb 0.27689305490490 0.00000000000000 0.27689305490490 121.760 *35 Pr 0.50000000000000 0.75000000000000 0.25000000000000 140.908 36 Pr 0.25000000000000 0.50000000000000 0.75000000000000 140.908 37 Pr 0.75000000000000 0.50000000000000 0.25000000000000 140.908 38 Pr 0.25000000000000 0.75000000000000 0.50000000000000 140.908 39 Pr 0.75000000000000 0.25000000000000 0.50000000000000 140.908 40 Pr 0.50000000000000 0.25000000000000 0.75000000000000 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.010357679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.010357679999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.010357679999998 Atomic positions (fractional): *1 O 0.13695760436043 0.33430329599424 0.86304239563957 15.999 > 1 2 O 0.86304239563957 0.13695760436043 0.33430329599424 15.999 > 2 3 O 0.66569670400576 0.13695760436043 0.13695760436043 15.999 > 3 4 O 0.83430329599424 0.36304239563957 0.63695760436043 15.999 > 4 5 O 0.36304239563957 0.36304239563957 0.16569670400576 15.999 > 5 6 O 0.13695760436043 0.13695760436043 0.66569670400576 15.999 > 6 7 O 0.13695760436043 0.86304239563957 0.33430329599424 15.999 > 7 8 O 0.66569670400576 0.86304239563957 0.86304239563957 15.999 > 8 9 O 0.33430329599424 0.13695760436043 0.86304239563957 15.999 > 9 10 O 0.13695760436043 0.66569670400576 0.13695760436043 15.999 > 10 11 O 0.86304239563957 0.66569670400576 0.86304239563957 15.999 > 11 12 O 0.36304239563957 0.83430329599424 0.63695760436043 15.999 > 12 *13 O 0.38744821069556 0.09985520475352 0.09985520475352 15.999 > 13 14 O 0.09985520475352 0.61255178930444 0.90014479524648 15.999 > 14 15 O 0.09985520475352 0.90014479524648 0.61255178930444 15.999 > 15 16 O 0.40014479524648 0.40014479524648 0.88744821069556 15.999 > 16 17 O 0.38744821069556 0.90014479524648 0.90014479524648 15.999 > 17 18 O 0.09985520475352 0.09985520475352 0.38744821069556 15.999 > 18 19 O 0.90014479524648 0.09985520475352 0.61255178930444 15.999 > 19 20 O 0.40014479524648 0.11255178930444 0.59985520475352 15.999 > 20 21 O 0.09985520475352 0.38744821069556 0.09985520475352 15.999 > 21 22 O 0.61255178930444 0.09985520475352 0.90014479524648 15.999 > 22 23 O 0.11255178930444 0.40014479524648 0.59985520475352 15.999 > 23 24 O 0.90014479524648 0.38744821069556 0.90014479524648 15.999 > 24 25 O 0.63695760436043 0.83430329599424 0.36304239563957 15.999 > 1 26 O 0.36304239563957 0.63695760436043 0.83430329599424 15.999 > 2 27 O 0.16569670400576 0.63695760436043 0.63695760436043 15.999 > 3 28 O 0.33430329599424 0.86304239563957 0.13695760436043 15.999 > 4 29 O 0.86304239563957 0.86304239563957 0.66569670400576 15.999 > 5 30 O 0.63695760436043 0.63695760436043 0.16569670400576 15.999 > 6 31 O 0.63695760436043 0.36304239563957 0.83430329599424 15.999 > 7 32 O 0.16569670400576 0.36304239563957 0.36304239563957 15.999 > 8 33 O 0.83430329599424 0.63695760436043 0.36304239563957 15.999 > 9 34 O 0.63695760436043 0.16569670400576 0.63695760436043 15.999 > 10 35 O 0.36304239563957 0.16569670400576 0.36304239563957 15.999 > 11 36 O 0.86304239563957 0.33430329599424 0.13695760436043 15.999 > 12 37 O 0.88744821069556 0.59985520475352 0.59985520475352 15.999 > 13 38 O 0.59985520475352 0.11255178930444 0.40014479524648 15.999 > 14 39 O 0.59985520475352 0.40014479524648 0.11255178930444 15.999 > 15 40 O 0.90014479524648 0.90014479524648 0.38744821069556 15.999 > 16 41 O 0.88744821069556 0.40014479524648 0.40014479524648 15.999 > 17 42 O 0.59985520475352 0.59985520475352 0.88744821069556 15.999 > 18 43 O 0.40014479524648 0.59985520475352 0.11255178930444 15.999 > 19 44 O 0.90014479524648 0.61255178930444 0.09985520475352 15.999 > 20 45 O 0.59985520475352 0.88744821069556 0.59985520475352 15.999 > 21 46 O 0.11255178930444 0.59985520475352 0.40014479524648 15.999 > 22 47 O 0.61255178930444 0.90014479524648 0.09985520475352 15.999 > 23 48 O 0.40014479524648 0.88744821069556 0.40014479524648 15.999 > 24 *49 Sb 0.25430838909400 0.25430838909400 0.74569161090600 121.760 > 25 50 Sb 0.75430838909400 0.24569161090600 0.75430838909400 121.760 > 26 51 Sb 0.24569161090600 0.24569161090600 0.24569161090600 121.760 > 27 52 Sb 0.24569161090600 0.75430838909400 0.75430838909400 121.760 > 28 *53 Sb 0.00000000000000 0.00000000000000 0.72310694509510 121.760 > 29 54 Sb 0.00000000000000 0.00000000000000 0.27689305490490 121.760 > 30 55 Sb 0.72310694509510 0.00000000000000 0.00000000000000 121.760 > 31 56 Sb 0.27689305490490 0.00000000000000 0.00000000000000 121.760 > 32 57 Sb 0.00000000000000 0.72310694509510 0.00000000000000 121.760 > 33 58 Sb 0.00000000000000 0.27689305490490 0.00000000000000 121.760 > 34 59 Sb 0.75430838909400 0.75430838909400 0.24569161090600 121.760 > 25 60 Sb 0.25430838909400 0.74569161090600 0.25430838909400 121.760 > 26 61 Sb 0.74569161090600 0.74569161090600 0.74569161090600 121.760 > 27 62 Sb 0.74569161090600 0.25430838909400 0.25430838909400 121.760 > 28 63 Sb 0.50000000000000 0.50000000000000 0.22310694509510 121.760 > 29 64 Sb 0.50000000000000 0.50000000000000 0.77689305490490 121.760 > 30 65 Sb 0.22310694509510 0.50000000000000 0.50000000000000 121.760 > 31 66 Sb 0.77689305490490 0.50000000000000 0.50000000000000 121.760 > 32 67 Sb 0.50000000000000 0.22310694509510 0.50000000000000 121.760 > 33 68 Sb 0.50000000000000 0.77689305490490 0.50000000000000 121.760 > 34 *69 Pr 0.25000000000000 0.00000000000000 0.50000000000000 140.908 > 35 70 Pr 0.50000000000000 0.25000000000000 0.00000000000000 140.908 > 36 71 Pr 0.00000000000000 0.25000000000000 0.50000000000000 140.908 > 37 72 Pr 0.00000000000000 0.50000000000000 0.75000000000000 140.908 > 38 73 Pr 0.50000000000000 0.00000000000000 0.75000000000000 140.908 > 39 74 Pr 0.25000000000000 0.50000000000000 0.00000000000000 140.908 > 40 75 Pr 0.75000000000000 0.50000000000000 0.00000000000000 140.908 > 35 76 Pr 0.00000000000000 0.75000000000000 0.50000000000000 140.908 > 36 77 Pr 0.50000000000000 0.75000000000000 0.00000000000000 140.908 > 37 78 Pr 0.50000000000000 0.00000000000000 0.25000000000000 140.908 > 38 79 Pr 0.00000000000000 0.50000000000000 0.25000000000000 140.908 > 39 80 Pr 0.75000000000000 0.00000000000000 0.50000000000000 140.908 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.010357679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.010357679999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.010357679999998 Atomic positions (fractional): *1 O 0.13695760436043 0.33430329599424 0.86304239563957 15.999 > 1 2 O 0.86304239563957 0.13695760436043 0.33430329599424 15.999 > 2 3 O 0.66569670400576 0.13695760436043 0.13695760436043 15.999 > 3 4 O 0.83430329599424 0.36304239563957 0.63695760436043 15.999 > 4 5 O 0.36304239563957 0.36304239563957 0.16569670400576 15.999 > 5 6 O 0.13695760436043 0.13695760436043 0.66569670400576 15.999 > 6 7 O 0.13695760436043 0.86304239563957 0.33430329599424 15.999 > 7 8 O 0.66569670400576 0.86304239563957 0.86304239563957 15.999 > 8 9 O 0.33430329599424 0.13695760436043 0.86304239563957 15.999 > 9 10 O 0.13695760436043 0.66569670400576 0.13695760436043 15.999 > 10 11 O 0.86304239563957 0.66569670400576 0.86304239563957 15.999 > 11 12 O 0.36304239563957 0.83430329599424 0.63695760436043 15.999 > 12 *13 O 0.38744821069556 0.09985520475352 0.09985520475352 15.999 > 13 14 O 0.09985520475352 0.61255178930444 0.90014479524648 15.999 > 14 15 O 0.09985520475352 0.90014479524648 0.61255178930444 15.999 > 15 16 O 0.40014479524648 0.40014479524648 0.88744821069556 15.999 > 16 17 O 0.38744821069556 0.90014479524648 0.90014479524648 15.999 > 17 18 O 0.09985520475352 0.09985520475352 0.38744821069556 15.999 > 18 19 O 0.90014479524648 0.09985520475352 0.61255178930444 15.999 > 19 20 O 0.40014479524648 0.11255178930444 0.59985520475352 15.999 > 20 21 O 0.09985520475352 0.38744821069556 0.09985520475352 15.999 > 21 22 O 0.61255178930444 0.09985520475352 0.90014479524648 15.999 > 22 23 O 0.11255178930444 0.40014479524648 0.59985520475352 15.999 > 23 24 O 0.90014479524648 0.38744821069556 0.90014479524648 15.999 > 24 25 O 0.63695760436043 0.83430329599424 0.36304239563957 15.999 > 1 26 O 0.36304239563957 0.63695760436043 0.83430329599424 15.999 > 2 27 O 0.16569670400576 0.63695760436043 0.63695760436043 15.999 > 3 28 O 0.33430329599424 0.86304239563957 0.13695760436043 15.999 > 4 29 O 0.86304239563957 0.86304239563957 0.66569670400576 15.999 > 5 30 O 0.63695760436043 0.63695760436043 0.16569670400576 15.999 > 6 31 O 0.63695760436043 0.36304239563957 0.83430329599424 15.999 > 7 32 O 0.16569670400576 0.36304239563957 0.36304239563957 15.999 > 8 33 O 0.83430329599424 0.63695760436043 0.36304239563957 15.999 > 9 34 O 0.63695760436043 0.16569670400576 0.63695760436043 15.999 > 10 35 O 0.36304239563957 0.16569670400576 0.36304239563957 15.999 > 11 36 O 0.86304239563957 0.33430329599424 0.13695760436043 15.999 > 12 37 O 0.88744821069556 0.59985520475352 0.59985520475352 15.999 > 13 38 O 0.59985520475352 0.11255178930444 0.40014479524648 15.999 > 14 39 O 0.59985520475352 0.40014479524648 0.11255178930444 15.999 > 15 40 O 0.90014479524648 0.90014479524648 0.38744821069556 15.999 > 16 41 O 0.88744821069556 0.40014479524648 0.40014479524648 15.999 > 17 42 O 0.59985520475352 0.59985520475352 0.88744821069556 15.999 > 18 43 O 0.40014479524648 0.59985520475352 0.11255178930444 15.999 > 19 44 O 0.90014479524648 0.61255178930444 0.09985520475352 15.999 > 20 45 O 0.59985520475352 0.88744821069556 0.59985520475352 15.999 > 21 46 O 0.11255178930444 0.59985520475352 0.40014479524648 15.999 > 22 47 O 0.61255178930444 0.90014479524648 0.09985520475352 15.999 > 23 48 O 0.40014479524648 0.88744821069556 0.40014479524648 15.999 > 24 *49 Sb 0.25430838909400 0.25430838909400 0.74569161090600 121.760 > 25 50 Sb 0.75430838909400 0.24569161090600 0.75430838909400 121.760 > 26 51 Sb 0.24569161090600 0.24569161090600 0.24569161090600 121.760 > 27 52 Sb 0.24569161090600 0.75430838909400 0.75430838909400 121.760 > 28 *53 Sb 0.00000000000000 0.00000000000000 0.72310694509510 121.760 > 29 54 Sb 0.00000000000000 0.00000000000000 0.27689305490490 121.760 > 30 55 Sb 0.72310694509510 0.00000000000000 0.00000000000000 121.760 > 31 56 Sb 0.27689305490490 0.00000000000000 0.00000000000000 121.760 > 32 57 Sb 0.00000000000000 0.72310694509510 0.00000000000000 121.760 > 33 58 Sb 0.00000000000000 0.27689305490490 0.00000000000000 121.760 > 34 59 Sb 0.75430838909400 0.75430838909400 0.24569161090600 121.760 > 25 60 Sb 0.25430838909400 0.74569161090600 0.25430838909400 121.760 > 26 61 Sb 0.74569161090600 0.74569161090600 0.74569161090600 121.760 > 27 62 Sb 0.74569161090600 0.25430838909400 0.25430838909400 121.760 > 28 63 Sb 0.50000000000000 0.50000000000000 0.22310694509510 121.760 > 29 64 Sb 0.50000000000000 0.50000000000000 0.77689305490490 121.760 > 30 65 Sb 0.22310694509510 0.50000000000000 0.50000000000000 121.760 > 31 66 Sb 0.77689305490490 0.50000000000000 0.50000000000000 121.760 > 32 67 Sb 0.50000000000000 0.22310694509510 0.50000000000000 121.760 > 33 68 Sb 0.50000000000000 0.77689305490490 0.50000000000000 121.760 > 34 *69 Pr 0.25000000000000 0.00000000000000 0.50000000000000 140.908 > 35 70 Pr 0.50000000000000 0.25000000000000 0.00000000000000 140.908 > 36 71 Pr 0.00000000000000 0.25000000000000 0.50000000000000 140.908 > 37 72 Pr 0.00000000000000 0.50000000000000 0.75000000000000 140.908 > 38 73 Pr 0.50000000000000 0.00000000000000 0.75000000000000 140.908 > 39 74 Pr 0.25000000000000 0.50000000000000 0.00000000000000 140.908 > 40 75 Pr 0.75000000000000 0.50000000000000 0.00000000000000 140.908 > 35 76 Pr 0.00000000000000 0.75000000000000 0.50000000000000 140.908 > 36 77 Pr 0.50000000000000 0.75000000000000 0.00000000000000 140.908 > 37 78 Pr 0.50000000000000 0.00000000000000 0.25000000000000 140.908 > 38 79 Pr 0.00000000000000 0.50000000000000 0.25000000000000 140.908 > 39 80 Pr 0.75000000000000 0.00000000000000 0.50000000000000 140.908 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0528139 0.0000000 0.0000000 0.0000000 5.0528139 0.0000000 0.0000000 0.0000000 5.0528139 -------------------------- Born effective charges -------------------------- 1 O -2.8049517 -0.0674049 1.1983039 0.6014142 -1.8665929 -0.6014142 1.1983039 0.0674049 -2.8049517 2 O -2.8049517 1.1983039 0.0674049 1.1983039 -2.8049517 -0.0674049 -0.6014142 0.6014142 -1.8665929 3 O -1.8665929 -0.6014142 -0.6014142 0.0674049 -2.8049517 -1.1983039 0.0674049 -1.1983039 -2.8049517 4 O -1.8665929 -0.6014142 0.6014142 0.0674049 -2.8049517 1.1983039 -0.0674049 1.1983039 -2.8049517 5 O -2.8049517 -1.1983039 -0.0674049 -1.1983039 -2.8049517 -0.0674049 0.6014142 0.6014142 -1.8665929 6 O -2.8049517 -1.1983039 0.0674049 -1.1983039 -2.8049517 0.0674049 -0.6014142 -0.6014142 -1.8665929 7 O -2.8049517 1.1983039 -0.0674049 1.1983039 -2.8049517 0.0674049 0.6014142 -0.6014142 -1.8665929 8 O -1.8665929 0.6014142 0.6014142 -0.0674049 -2.8049517 -1.1983039 -0.0674049 -1.1983039 -2.8049517 9 O -1.8665929 0.6014142 -0.6014142 -0.0674049 -2.8049517 1.1983039 0.0674049 1.1983039 -2.8049517 10 O -2.8049517 0.0674049 -1.1983039 -0.6014142 -1.8665929 -0.6014142 -1.1983039 0.0674049 -2.8049517 11 O -2.8049517 -0.0674049 -1.1983039 0.6014142 -1.8665929 0.6014142 -1.1983039 -0.0674049 -2.8049517 12 O -2.8049517 0.0674049 1.1983039 -0.6014142 -1.8665929 0.6014142 1.1983039 -0.0674049 -2.8049517 13 O -2.3518359 -0.4157018 -0.4157018 -0.5112267 -2.6611994 -0.0895995 -0.5112267 -0.0895995 -2.6611994 14 O -2.6611994 0.5112267 0.0895995 0.4157018 -2.3518359 -0.4157018 0.0895995 -0.5112267 -2.6611994 15 O -2.6611994 0.0895995 0.5112267 0.0895995 -2.6611994 -0.5112267 0.4157018 -0.4157018 -2.3518359 16 O -2.6611994 -0.0895995 0.5112267 -0.0895995 -2.6611994 0.5112267 0.4157018 0.4157018 -2.3518359 17 O -2.3518359 0.4157018 0.4157018 0.5112267 -2.6611994 -0.0895995 0.5112267 -0.0895995 -2.6611994 18 O -2.6611994 -0.0895995 -0.5112267 -0.0895995 -2.6611994 -0.5112267 -0.4157018 -0.4157018 -2.3518359 19 O -2.6611994 0.0895995 -0.5112267 0.0895995 -2.6611994 0.5112267 -0.4157018 0.4157018 -2.3518359 20 O -2.6611994 -0.5112267 0.0895995 -0.4157018 -2.3518359 0.4157018 0.0895995 0.5112267 -2.6611994 21 O -2.6611994 -0.5112267 -0.0895995 -0.4157018 -2.3518359 -0.4157018 -0.0895995 -0.5112267 -2.6611994 22 O -2.3518359 0.4157018 -0.4157018 0.5112267 -2.6611994 0.0895995 -0.5112267 0.0895995 -2.6611994 23 O -2.3518359 -0.4157018 0.4157018 -0.5112267 -2.6611994 0.0895995 0.5112267 0.0895995 -2.6611994 24 O -2.6611994 0.5112267 -0.0895995 0.4157018 -2.3518359 0.4157018 -0.0895995 0.5112267 -2.6611994 25 Sb 3.7669629 -0.7076923 0.7076923 -0.7076923 3.7669629 0.7076923 0.7076923 0.7076923 3.7669629 26 Sb 3.7669629 0.7076923 -0.7076923 0.7076923 3.7669629 0.7076923 -0.7076923 0.7076923 3.7669629 27 Sb 3.7669629 -0.7076923 -0.7076923 -0.7076923 3.7669629 -0.7076923 -0.7076923 -0.7076923 3.7669629 28 Sb 3.7669629 0.7076923 0.7076923 0.7076923 3.7669629 -0.7076923 0.7076923 -0.7076923 3.7669629 29 Sb 4.1055563 0.5958472 -0.0000000 0.5958472 4.1055563 0.0000000 -0.0000000 0.0000000 2.2684492 30 Sb 4.1055563 -0.5958472 -0.0000000 -0.5958472 4.1055563 0.0000000 -0.0000000 0.0000000 2.2684492 31 Sb 2.2684492 0.0000000 -0.0000000 0.0000000 4.1055563 0.5958472 -0.0000000 0.5958472 4.1055563 32 Sb 2.2684492 0.0000000 -0.0000000 0.0000000 4.1055563 -0.5958472 -0.0000000 -0.5958472 4.1055563 33 Sb 4.1055563 0.0000000 0.5958472 0.0000000 2.2684492 0.0000000 0.5958472 0.0000000 4.1055563 34 Sb 4.1055563 0.0000000 -0.5958472 0.0000000 2.2684492 0.0000000 -0.5958472 0.0000000 4.1055563 35 Pr 4.7710010 0.0000000 -0.0000000 0.0000000 3.7584868 -0.0012986 -0.0000000 0.0012986 3.7584868 36 Pr 3.7584868 0.0000000 0.0012986 0.0000000 4.7710010 0.0000000 -0.0012986 0.0000000 3.7584868 37 Pr 3.7584868 0.0000000 -0.0012986 0.0000000 4.7710010 0.0000000 0.0012986 0.0000000 3.7584868 38 Pr 3.7584868 0.0012986 -0.0000000 -0.0012986 3.7584868 0.0000000 -0.0000000 0.0000000 4.7710010 39 Pr 3.7584868 -0.0012986 -0.0000000 0.0012986 3.7584868 0.0000000 -0.0000000 0.0000000 4.7710010 40 Pr 4.7710010 0.0000000 -0.0000000 0.0000000 3.7584868 0.0012986 -0.0000000 -0.0012986 3.7584868 ---------------------------------------------------------------------------- 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: 17544/17544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 668 Number of blocks in projector: 668 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: 414 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 254 Use standard eigh solver. Tree of FC basis block matrices: - (668, 650), data: False |-- (254, 245), data: True |-- (414, 405), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.307 Solver_block: 200 / 240 - Time: 0.317 Solver_block: 240 / 240 - Time: 0.143 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.774 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 17544/17544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 668 Number of blocks in projector: 668 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: 414 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 254 Use standard eigh solver. Tree of FC basis block matrices: - (668, 650), data: False |-- (254, 245), data: True |-- (414, 405), 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 2026-01-07 19:18:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:18:26]------------------------- Compiled with OpenMP support (max 48 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.505178839999999 5.505178839999999 5.505178839999999 b 5.505178839999999 -5.505178839999999 5.505178839999999 c 5.505178839999999 5.505178839999999 -5.505178839999999 Atomic positions (fractional): 1 O 0.19734569163381 0.00000000000000 0.47126090035468 15.999 2 O 0.47126090035468 0.19734569163381 0.00000000000000 15.999 3 O 0.27391520872087 0.80265430836619 0.80265430836619 15.999 4 O 0.00000000000000 0.47126090035468 0.19734569163381 15.999 5 O 0.52873909964532 0.52873909964532 0.72608479127913 15.999 6 O 0.80265430836619 0.80265430836619 0.27391520872087 15.999 7 O 0.19734569163381 0.47126090035468 0.00000000000000 15.999 8 O 0.72608479127913 0.52873909964532 0.52873909964532 15.999 9 O 0.00000000000000 0.19734569163381 0.47126090035468 15.999 10 O 0.80265430836619 0.27391520872087 0.80265430836619 15.999 11 O 0.52873909964532 0.72608479127913 0.52873909964532 15.999 12 O 0.47126090035468 0.00000000000000 0.19734569163381 15.999 13 O 0.19971040950703 0.48730341544907 0.48730341544907 15.999 14 O 0.51269658455093 0.00000000000000 0.71240699405796 15.999 15 O 0.51269658455093 0.71240699405796 0.00000000000000 15.999 16 O 0.28759300594204 0.28759300594204 0.80028959049297 15.999 17 O 0.80028959049297 0.28759300594204 0.28759300594204 15.999 18 O 0.48730341544907 0.48730341544907 0.19971040950703 15.999 19 O 0.71240699405796 0.51269658455093 0.00000000000000 15.999 20 O 0.71240699405796 0.00000000000000 0.51269658455093 15.999 21 O 0.48730341544907 0.19971040950703 0.48730341544907 15.999 22 O 0.00000000000000 0.51269658455093 0.71240699405796 15.999 23 O 0.00000000000000 0.71240699405796 0.51269658455093 15.999 24 O 0.28759300594204 0.80028959049297 0.28759300594204 15.999 25 Sb 1.00000000000000 1.00000000000000 0.50861677818801 121.760 26 Sb 0.00000000000000 0.50861677818801 0.00000000000000 121.760 27 Sb 0.49138322181199 0.49138322181199 0.49138322181199 121.760 28 Sb 0.50861677818801 0.00000000000000 0.00000000000000 121.760 29 Sb 0.72310694509510 0.72310694509510 0.00000000000000 121.760 30 Sb 0.27689305490490 0.27689305490490 0.00000000000000 121.760 31 Sb 0.00000000000000 0.72310694509510 0.72310694509510 121.760 32 Sb 0.00000000000000 0.27689305490490 0.27689305490490 121.760 33 Sb 0.72310694509510 0.00000000000000 0.72310694509510 121.760 34 Sb 0.27689305490490 0.00000000000000 0.27689305490490 121.760 35 Pr 0.50000000000000 0.75000000000000 0.25000000000000 140.908 36 Pr 0.25000000000000 0.50000000000000 0.75000000000000 140.908 37 Pr 0.75000000000000 0.50000000000000 0.25000000000000 140.908 38 Pr 0.25000000000000 0.75000000000000 0.50000000000000 140.908 39 Pr 0.75000000000000 0.25000000000000 0.50000000000000 140.908 40 Pr 0.50000000000000 0.25000000000000 0.75000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.010357679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.010357679999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.010357679999998 Atomic positions (fractional): 1 O 0.13695760436043 0.33430329599424 0.86304239563957 15.999 > 1 2 O 0.86304239563957 0.13695760436043 0.33430329599424 15.999 > 2 3 O 0.66569670400576 0.13695760436043 0.13695760436043 15.999 > 3 4 O 0.83430329599424 0.36304239563957 0.63695760436043 15.999 > 4 5 O 0.36304239563957 0.36304239563957 0.16569670400576 15.999 > 5 6 O 0.13695760436043 0.13695760436043 0.66569670400576 15.999 > 6 7 O 0.13695760436043 0.86304239563957 0.33430329599424 15.999 > 7 8 O 0.66569670400576 0.86304239563957 0.86304239563957 15.999 > 8 9 O 0.33430329599424 0.13695760436043 0.86304239563957 15.999 > 9 10 O 0.13695760436043 0.66569670400576 0.13695760436043 15.999 > 10 11 O 0.86304239563957 0.66569670400576 0.86304239563957 15.999 > 11 12 O 0.36304239563957 0.83430329599424 0.63695760436043 15.999 > 12 13 O 0.38744821069556 0.09985520475352 0.09985520475352 15.999 > 13 14 O 0.09985520475352 0.61255178930444 0.90014479524648 15.999 > 14 15 O 0.09985520475352 0.90014479524648 0.61255178930444 15.999 > 15 16 O 0.40014479524648 0.40014479524648 0.88744821069556 15.999 > 16 17 O 0.38744821069556 0.90014479524648 0.90014479524648 15.999 > 17 18 O 0.09985520475352 0.09985520475352 0.38744821069556 15.999 > 18 19 O 0.90014479524648 0.09985520475352 0.61255178930444 15.999 > 19 20 O 0.40014479524648 0.11255178930444 0.59985520475352 15.999 > 20 21 O 0.09985520475352 0.38744821069556 0.09985520475352 15.999 > 21 22 O 0.61255178930444 0.09985520475352 0.90014479524648 15.999 > 22 23 O 0.11255178930444 0.40014479524648 0.59985520475352 15.999 > 23 24 O 0.90014479524648 0.38744821069556 0.90014479524648 15.999 > 24 25 O 0.63695760436043 0.83430329599424 0.36304239563957 15.999 > 1 26 O 0.36304239563957 0.63695760436043 0.83430329599424 15.999 > 2 27 O 0.16569670400576 0.63695760436043 0.63695760436043 15.999 > 3 28 O 0.33430329599424 0.86304239563957 0.13695760436043 15.999 > 4 29 O 0.86304239563957 0.86304239563957 0.66569670400576 15.999 > 5 30 O 0.63695760436043 0.63695760436043 0.16569670400576 15.999 > 6 31 O 0.63695760436043 0.36304239563957 0.83430329599424 15.999 > 7 32 O 0.16569670400576 0.36304239563957 0.36304239563957 15.999 > 8 33 O 0.83430329599424 0.63695760436043 0.36304239563957 15.999 > 9 34 O 0.63695760436043 0.16569670400576 0.63695760436043 15.999 > 10 35 O 0.36304239563957 0.16569670400576 0.36304239563957 15.999 > 11 36 O 0.86304239563957 0.33430329599424 0.13695760436043 15.999 > 12 37 O 0.88744821069556 0.59985520475352 0.59985520475352 15.999 > 13 38 O 0.59985520475352 0.11255178930444 0.40014479524648 15.999 > 14 39 O 0.59985520475352 0.40014479524648 0.11255178930444 15.999 > 15 40 O 0.90014479524648 0.90014479524648 0.38744821069556 15.999 > 16 41 O 0.88744821069556 0.40014479524648 0.40014479524648 15.999 > 17 42 O 0.59985520475352 0.59985520475352 0.88744821069556 15.999 > 18 43 O 0.40014479524648 0.59985520475352 0.11255178930444 15.999 > 19 44 O 0.90014479524648 0.61255178930444 0.09985520475352 15.999 > 20 45 O 0.59985520475352 0.88744821069556 0.59985520475352 15.999 > 21 46 O 0.11255178930444 0.59985520475352 0.40014479524648 15.999 > 22 47 O 0.61255178930444 0.90014479524648 0.09985520475352 15.999 > 23 48 O 0.40014479524648 0.88744821069556 0.40014479524648 15.999 > 24 49 Sb 0.25430838909400 0.25430838909400 0.74569161090600 121.760 > 49 50 Sb 0.75430838909400 0.24569161090600 0.75430838909400 121.760 > 50 51 Sb 0.24569161090600 0.24569161090600 0.24569161090600 121.760 > 51 52 Sb 0.24569161090600 0.75430838909400 0.75430838909400 121.760 > 52 53 Sb 0.00000000000000 0.00000000000000 0.72310694509510 121.760 > 53 54 Sb 0.00000000000000 0.00000000000000 0.27689305490490 121.760 > 54 55 Sb 0.72310694509510 0.00000000000000 0.00000000000000 121.760 > 55 56 Sb 0.27689305490490 0.00000000000000 0.00000000000000 121.760 > 56 57 Sb 0.00000000000000 0.72310694509510 0.00000000000000 121.760 > 57 58 Sb 0.00000000000000 0.27689305490490 0.00000000000000 121.760 > 58 59 Sb 0.75430838909400 0.75430838909400 0.24569161090600 121.760 > 49 60 Sb 0.25430838909400 0.74569161090600 0.25430838909400 121.760 > 50 61 Sb 0.74569161090600 0.74569161090600 0.74569161090600 121.760 > 51 62 Sb 0.74569161090600 0.25430838909400 0.25430838909400 121.760 > 52 63 Sb 0.50000000000000 0.50000000000000 0.22310694509510 121.760 > 53 64 Sb 0.50000000000000 0.50000000000000 0.77689305490490 121.760 > 54 65 Sb 0.22310694509510 0.50000000000000 0.50000000000000 121.760 > 55 66 Sb 0.77689305490490 0.50000000000000 0.50000000000000 121.760 > 56 67 Sb 0.50000000000000 0.22310694509510 0.50000000000000 121.760 > 57 68 Sb 0.50000000000000 0.77689305490490 0.50000000000000 121.760 > 58 69 Pr 0.25000000000000 0.00000000000000 0.50000000000000 140.908 > 69 70 Pr 0.50000000000000 0.25000000000000 0.00000000000000 140.908 > 70 71 Pr 0.00000000000000 0.25000000000000 0.50000000000000 140.908 > 71 72 Pr 0.00000000000000 0.50000000000000 0.75000000000000 140.908 > 72 73 Pr 0.50000000000000 0.00000000000000 0.75000000000000 140.908 > 73 74 Pr 0.25000000000000 0.50000000000000 0.00000000000000 140.908 > 74 75 Pr 0.75000000000000 0.50000000000000 0.00000000000000 140.908 > 69 76 Pr 0.00000000000000 0.75000000000000 0.50000000000000 140.908 > 70 77 Pr 0.50000000000000 0.75000000000000 0.00000000000000 140.908 > 71 78 Pr 0.50000000000000 0.00000000000000 0.25000000000000 140.908 > 72 79 Pr 0.00000000000000 0.50000000000000 0.25000000000000 140.908 > 73 80 Pr 0.75000000000000 0.00000000000000 0.50000000000000 140.908 > 74 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0528139 0.0000000 0.0000000 0.0000000 5.0528139 0.0000000 0.0000000 0.0000000 5.0528139 -------------------------- Born effective charges -------------------------- 1 O -2.8049517 -0.0674049 1.1983039 0.6014142 -1.8665929 -0.6014142 1.1983039 0.0674049 -2.8049517 2 O -2.8049517 1.1983039 0.0674049 1.1983039 -2.8049517 -0.0674049 -0.6014142 0.6014142 -1.8665929 3 O -1.8665929 -0.6014142 -0.6014142 0.0674049 -2.8049517 -1.1983039 0.0674049 -1.1983039 -2.8049517 4 O -1.8665929 -0.6014142 0.6014142 0.0674049 -2.8049517 1.1983039 -0.0674049 1.1983039 -2.8049517 5 O -2.8049517 -1.1983039 -0.0674049 -1.1983039 -2.8049517 -0.0674049 0.6014142 0.6014142 -1.8665929 6 O -2.8049517 -1.1983039 0.0674049 -1.1983039 -2.8049517 0.0674049 -0.6014142 -0.6014142 -1.8665929 7 O -2.8049517 1.1983039 -0.0674049 1.1983039 -2.8049517 0.0674049 0.6014142 -0.6014142 -1.8665929 8 O -1.8665929 0.6014142 0.6014142 -0.0674049 -2.8049517 -1.1983039 -0.0674049 -1.1983039 -2.8049517 9 O -1.8665929 0.6014142 -0.6014142 -0.0674049 -2.8049517 1.1983039 0.0674049 1.1983039 -2.8049517 10 O -2.8049517 0.0674049 -1.1983039 -0.6014142 -1.8665929 -0.6014142 -1.1983039 0.0674049 -2.8049517 11 O -2.8049517 -0.0674049 -1.1983039 0.6014142 -1.8665929 0.6014142 -1.1983039 -0.0674049 -2.8049517 12 O -2.8049517 0.0674049 1.1983039 -0.6014142 -1.8665929 0.6014142 1.1983039 -0.0674049 -2.8049517 13 O -2.3518359 -0.4157018 -0.4157018 -0.5112267 -2.6611994 -0.0895995 -0.5112267 -0.0895995 -2.6611994 14 O -2.6611994 0.5112267 0.0895995 0.4157018 -2.3518359 -0.4157018 0.0895995 -0.5112267 -2.6611994 15 O -2.6611994 0.0895995 0.5112267 0.0895995 -2.6611994 -0.5112267 0.4157018 -0.4157018 -2.3518359 16 O -2.6611994 -0.0895995 0.5112267 -0.0895995 -2.6611994 0.5112267 0.4157018 0.4157018 -2.3518359 17 O -2.3518359 0.4157018 0.4157018 0.5112267 -2.6611994 -0.0895995 0.5112267 -0.0895995 -2.6611994 18 O -2.6611994 -0.0895995 -0.5112267 -0.0895995 -2.6611994 -0.5112267 -0.4157018 -0.4157018 -2.3518359 19 O -2.6611994 0.0895995 -0.5112267 0.0895995 -2.6611994 0.5112267 -0.4157018 0.4157018 -2.3518359 20 O -2.6611994 -0.5112267 0.0895995 -0.4157018 -2.3518359 0.4157018 0.0895995 0.5112267 -2.6611994 21 O -2.6611994 -0.5112267 -0.0895995 -0.4157018 -2.3518359 -0.4157018 -0.0895995 -0.5112267 -2.6611994 22 O -2.3518359 0.4157018 -0.4157018 0.5112267 -2.6611994 0.0895995 -0.5112267 0.0895995 -2.6611994 23 O -2.3518359 -0.4157018 0.4157018 -0.5112267 -2.6611994 0.0895995 0.5112267 0.0895995 -2.6611994 24 O -2.6611994 0.5112267 -0.0895995 0.4157018 -2.3518359 0.4157018 -0.0895995 0.5112267 -2.6611994 25 Sb 3.7669629 -0.7076923 0.7076923 -0.7076923 3.7669629 0.7076923 0.7076923 0.7076923 3.7669629 26 Sb 3.7669629 0.7076923 -0.7076923 0.7076923 3.7669629 0.7076923 -0.7076923 0.7076923 3.7669629 27 Sb 3.7669629 -0.7076923 -0.7076923 -0.7076923 3.7669629 -0.7076923 -0.7076923 -0.7076923 3.7669629 28 Sb 3.7669629 0.7076923 0.7076923 0.7076923 3.7669629 -0.7076923 0.7076923 -0.7076923 3.7669629 29 Sb 4.1055563 0.5958472 -0.0000000 0.5958472 4.1055563 0.0000000 -0.0000000 0.0000000 2.2684492 30 Sb 4.1055563 -0.5958472 -0.0000000 -0.5958472 4.1055563 0.0000000 -0.0000000 0.0000000 2.2684492 31 Sb 2.2684492 0.0000000 -0.0000000 0.0000000 4.1055563 0.5958472 -0.0000000 0.5958472 4.1055563 32 Sb 2.2684492 0.0000000 -0.0000000 0.0000000 4.1055563 -0.5958472 -0.0000000 -0.5958472 4.1055563 33 Sb 4.1055563 0.0000000 0.5958472 0.0000000 2.2684492 0.0000000 0.5958472 0.0000000 4.1055563 34 Sb 4.1055563 0.0000000 -0.5958472 0.0000000 2.2684492 0.0000000 -0.5958472 0.0000000 4.1055563 35 Pr 4.7710010 0.0000000 -0.0000000 0.0000000 3.7584868 -0.0012986 -0.0000000 0.0012986 3.7584868 36 Pr 3.7584868 0.0000000 0.0012986 0.0000000 4.7710010 0.0000000 -0.0012986 0.0000000 3.7584868 37 Pr 3.7584868 0.0000000 -0.0012986 0.0000000 4.7710010 0.0000000 0.0012986 0.0000000 3.7584868 38 Pr 3.7584868 0.0012986 -0.0000000 -0.0012986 3.7584868 0.0000000 -0.0000000 0.0000000 4.7710010 39 Pr 3.7584868 -0.0012986 -0.0000000 0.0012986 3.7584868 0.0000000 -0.0000000 0.0000000 4.7710010 40 Pr 4.7710010 0.0000000 -0.0000000 0.0000000 3.7584868 0.0012986 -0.0000000 -0.0012986 3.7584868 ---------------------------------------------------------------------------- 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] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 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: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 2026-01-07 19:18:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:18:35]------------------------- Compiled with OpenMP support (max 48 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.505178839999999 5.505178839999999 5.505178839999999 b 5.505178839999999 -5.505178839999999 5.505178839999999 c 5.505178839999999 5.505178839999999 -5.505178839999999 Atomic positions (fractional): 1 O 0.19734569163381 0.00000000000000 0.47126090035468 15.999 2 O 0.47126090035468 0.19734569163381 0.00000000000000 15.999 3 O 0.27391520872087 0.80265430836619 0.80265430836619 15.999 4 O 0.00000000000000 0.47126090035468 0.19734569163381 15.999 5 O 0.52873909964532 0.52873909964532 0.72608479127913 15.999 6 O 0.80265430836619 0.80265430836619 0.27391520872087 15.999 7 O 0.19734569163381 0.47126090035468 0.00000000000000 15.999 8 O 0.72608479127913 0.52873909964532 0.52873909964532 15.999 9 O 0.00000000000000 0.19734569163381 0.47126090035468 15.999 10 O 0.80265430836619 0.27391520872087 0.80265430836619 15.999 11 O 0.52873909964532 0.72608479127913 0.52873909964532 15.999 12 O 0.47126090035468 0.00000000000000 0.19734569163381 15.999 13 O 0.19971040950703 0.48730341544907 0.48730341544907 15.999 14 O 0.51269658455093 0.00000000000000 0.71240699405796 15.999 15 O 0.51269658455093 0.71240699405796 0.00000000000000 15.999 16 O 0.28759300594204 0.28759300594204 0.80028959049297 15.999 17 O 0.80028959049297 0.28759300594204 0.28759300594204 15.999 18 O 0.48730341544907 0.48730341544907 0.19971040950703 15.999 19 O 0.71240699405796 0.51269658455093 0.00000000000000 15.999 20 O 0.71240699405796 0.00000000000000 0.51269658455093 15.999 21 O 0.48730341544907 0.19971040950703 0.48730341544907 15.999 22 O 0.00000000000000 0.51269658455093 0.71240699405796 15.999 23 O 0.00000000000000 0.71240699405796 0.51269658455093 15.999 24 O 0.28759300594204 0.80028959049297 0.28759300594204 15.999 25 Sb 1.00000000000000 1.00000000000000 0.50861677818801 121.760 26 Sb 0.00000000000000 0.50861677818801 0.00000000000000 121.760 27 Sb 0.49138322181199 0.49138322181199 0.49138322181199 121.760 28 Sb 0.50861677818801 0.00000000000000 0.00000000000000 121.760 29 Sb 0.72310694509510 0.72310694509510 0.00000000000000 121.760 30 Sb 0.27689305490490 0.27689305490490 0.00000000000000 121.760 31 Sb 0.00000000000000 0.72310694509510 0.72310694509510 121.760 32 Sb 0.00000000000000 0.27689305490490 0.27689305490490 121.760 33 Sb 0.72310694509510 0.00000000000000 0.72310694509510 121.760 34 Sb 0.27689305490490 0.00000000000000 0.27689305490490 121.760 35 Pr 0.50000000000000 0.75000000000000 0.25000000000000 140.908 36 Pr 0.25000000000000 0.50000000000000 0.75000000000000 140.908 37 Pr 0.75000000000000 0.50000000000000 0.25000000000000 140.908 38 Pr 0.25000000000000 0.75000000000000 0.50000000000000 140.908 39 Pr 0.75000000000000 0.25000000000000 0.50000000000000 140.908 40 Pr 0.50000000000000 0.25000000000000 0.75000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.010357679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.010357679999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.010357679999998 Atomic positions (fractional): 1 O 0.13695760436043 0.33430329599424 0.86304239563957 15.999 > 1 2 O 0.86304239563957 0.13695760436043 0.33430329599424 15.999 > 2 3 O 0.66569670400576 0.13695760436043 0.13695760436043 15.999 > 3 4 O 0.83430329599424 0.36304239563957 0.63695760436043 15.999 > 4 5 O 0.36304239563957 0.36304239563957 0.16569670400576 15.999 > 5 6 O 0.13695760436043 0.13695760436043 0.66569670400576 15.999 > 6 7 O 0.13695760436043 0.86304239563957 0.33430329599424 15.999 > 7 8 O 0.66569670400576 0.86304239563957 0.86304239563957 15.999 > 8 9 O 0.33430329599424 0.13695760436043 0.86304239563957 15.999 > 9 10 O 0.13695760436043 0.66569670400576 0.13695760436043 15.999 > 10 11 O 0.86304239563957 0.66569670400576 0.86304239563957 15.999 > 11 12 O 0.36304239563957 0.83430329599424 0.63695760436043 15.999 > 12 13 O 0.38744821069556 0.09985520475352 0.09985520475352 15.999 > 13 14 O 0.09985520475352 0.61255178930444 0.90014479524648 15.999 > 14 15 O 0.09985520475352 0.90014479524648 0.61255178930444 15.999 > 15 16 O 0.40014479524648 0.40014479524648 0.88744821069556 15.999 > 16 17 O 0.38744821069556 0.90014479524648 0.90014479524648 15.999 > 17 18 O 0.09985520475352 0.09985520475352 0.38744821069556 15.999 > 18 19 O 0.90014479524648 0.09985520475352 0.61255178930444 15.999 > 19 20 O 0.40014479524648 0.11255178930444 0.59985520475352 15.999 > 20 21 O 0.09985520475352 0.38744821069556 0.09985520475352 15.999 > 21 22 O 0.61255178930444 0.09985520475352 0.90014479524648 15.999 > 22 23 O 0.11255178930444 0.40014479524648 0.59985520475352 15.999 > 23 24 O 0.90014479524648 0.38744821069556 0.90014479524648 15.999 > 24 25 O 0.63695760436043 0.83430329599424 0.36304239563957 15.999 > 1 26 O 0.36304239563957 0.63695760436043 0.83430329599424 15.999 > 2 27 O 0.16569670400576 0.63695760436043 0.63695760436043 15.999 > 3 28 O 0.33430329599424 0.86304239563957 0.13695760436043 15.999 > 4 29 O 0.86304239563957 0.86304239563957 0.66569670400576 15.999 > 5 30 O 0.63695760436043 0.63695760436043 0.16569670400576 15.999 > 6 31 O 0.63695760436043 0.36304239563957 0.83430329599424 15.999 > 7 32 O 0.16569670400576 0.36304239563957 0.36304239563957 15.999 > 8 33 O 0.83430329599424 0.63695760436043 0.36304239563957 15.999 > 9 34 O 0.63695760436043 0.16569670400576 0.63695760436043 15.999 > 10 35 O 0.36304239563957 0.16569670400576 0.36304239563957 15.999 > 11 36 O 0.86304239563957 0.33430329599424 0.13695760436043 15.999 > 12 37 O 0.88744821069556 0.59985520475352 0.59985520475352 15.999 > 13 38 O 0.59985520475352 0.11255178930444 0.40014479524648 15.999 > 14 39 O 0.59985520475352 0.40014479524648 0.11255178930444 15.999 > 15 40 O 0.90014479524648 0.90014479524648 0.38744821069556 15.999 > 16 41 O 0.88744821069556 0.40014479524648 0.40014479524648 15.999 > 17 42 O 0.59985520475352 0.59985520475352 0.88744821069556 15.999 > 18 43 O 0.40014479524648 0.59985520475352 0.11255178930444 15.999 > 19 44 O 0.90014479524648 0.61255178930444 0.09985520475352 15.999 > 20 45 O 0.59985520475352 0.88744821069556 0.59985520475352 15.999 > 21 46 O 0.11255178930444 0.59985520475352 0.40014479524648 15.999 > 22 47 O 0.61255178930444 0.90014479524648 0.09985520475352 15.999 > 23 48 O 0.40014479524648 0.88744821069556 0.40014479524648 15.999 > 24 49 Sb 0.25430838909400 0.25430838909400 0.74569161090600 121.760 > 49 50 Sb 0.75430838909400 0.24569161090600 0.75430838909400 121.760 > 50 51 Sb 0.24569161090600 0.24569161090600 0.24569161090600 121.760 > 51 52 Sb 0.24569161090600 0.75430838909400 0.75430838909400 121.760 > 52 53 Sb 0.00000000000000 0.00000000000000 0.72310694509510 121.760 > 53 54 Sb 0.00000000000000 0.00000000000000 0.27689305490490 121.760 > 54 55 Sb 0.72310694509510 0.00000000000000 0.00000000000000 121.760 > 55 56 Sb 0.27689305490490 0.00000000000000 0.00000000000000 121.760 > 56 57 Sb 0.00000000000000 0.72310694509510 0.00000000000000 121.760 > 57 58 Sb 0.00000000000000 0.27689305490490 0.00000000000000 121.760 > 58 59 Sb 0.75430838909400 0.75430838909400 0.24569161090600 121.760 > 49 60 Sb 0.25430838909400 0.74569161090600 0.25430838909400 121.760 > 50 61 Sb 0.74569161090600 0.74569161090600 0.74569161090600 121.760 > 51 62 Sb 0.74569161090600 0.25430838909400 0.25430838909400 121.760 > 52 63 Sb 0.50000000000000 0.50000000000000 0.22310694509510 121.760 > 53 64 Sb 0.50000000000000 0.50000000000000 0.77689305490490 121.760 > 54 65 Sb 0.22310694509510 0.50000000000000 0.50000000000000 121.760 > 55 66 Sb 0.77689305490490 0.50000000000000 0.50000000000000 121.760 > 56 67 Sb 0.50000000000000 0.22310694509510 0.50000000000000 121.760 > 57 68 Sb 0.50000000000000 0.77689305490490 0.50000000000000 121.760 > 58 69 Pr 0.25000000000000 0.00000000000000 0.50000000000000 140.908 > 69 70 Pr 0.50000000000000 0.25000000000000 0.00000000000000 140.908 > 70 71 Pr 0.00000000000000 0.25000000000000 0.50000000000000 140.908 > 71 72 Pr 0.00000000000000 0.50000000000000 0.75000000000000 140.908 > 72 73 Pr 0.50000000000000 0.00000000000000 0.75000000000000 140.908 > 73 74 Pr 0.25000000000000 0.50000000000000 0.00000000000000 140.908 > 74 75 Pr 0.75000000000000 0.50000000000000 0.00000000000000 140.908 > 69 76 Pr 0.00000000000000 0.75000000000000 0.50000000000000 140.908 > 70 77 Pr 0.50000000000000 0.75000000000000 0.00000000000000 140.908 > 71 78 Pr 0.50000000000000 0.00000000000000 0.25000000000000 140.908 > 72 79 Pr 0.00000000000000 0.50000000000000 0.25000000000000 140.908 > 73 80 Pr 0.75000000000000 0.00000000000000 0.50000000000000 140.908 > 74 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0528139 0.0000000 0.0000000 0.0000000 5.0528139 0.0000000 0.0000000 0.0000000 5.0528139 -------------------------- Born effective charges -------------------------- 1 O -2.8049517 -0.0674049 1.1983039 0.6014142 -1.8665929 -0.6014142 1.1983039 0.0674049 -2.8049517 2 O -2.8049517 1.1983039 0.0674049 1.1983039 -2.8049517 -0.0674049 -0.6014142 0.6014142 -1.8665929 3 O -1.8665929 -0.6014142 -0.6014142 0.0674049 -2.8049517 -1.1983039 0.0674049 -1.1983039 -2.8049517 4 O -1.8665929 -0.6014142 0.6014142 0.0674049 -2.8049517 1.1983039 -0.0674049 1.1983039 -2.8049517 5 O -2.8049517 -1.1983039 -0.0674049 -1.1983039 -2.8049517 -0.0674049 0.6014142 0.6014142 -1.8665929 6 O -2.8049517 -1.1983039 0.0674049 -1.1983039 -2.8049517 0.0674049 -0.6014142 -0.6014142 -1.8665929 7 O -2.8049517 1.1983039 -0.0674049 1.1983039 -2.8049517 0.0674049 0.6014142 -0.6014142 -1.8665929 8 O -1.8665929 0.6014142 0.6014142 -0.0674049 -2.8049517 -1.1983039 -0.0674049 -1.1983039 -2.8049517 9 O -1.8665929 0.6014142 -0.6014142 -0.0674049 -2.8049517 1.1983039 0.0674049 1.1983039 -2.8049517 10 O -2.8049517 0.0674049 -1.1983039 -0.6014142 -1.8665929 -0.6014142 -1.1983039 0.0674049 -2.8049517 11 O -2.8049517 -0.0674049 -1.1983039 0.6014142 -1.8665929 0.6014142 -1.1983039 -0.0674049 -2.8049517 12 O -2.8049517 0.0674049 1.1983039 -0.6014142 -1.8665929 0.6014142 1.1983039 -0.0674049 -2.8049517 13 O -2.3518359 -0.4157018 -0.4157018 -0.5112267 -2.6611994 -0.0895995 -0.5112267 -0.0895995 -2.6611994 14 O -2.6611994 0.5112267 0.0895995 0.4157018 -2.3518359 -0.4157018 0.0895995 -0.5112267 -2.6611994 15 O -2.6611994 0.0895995 0.5112267 0.0895995 -2.6611994 -0.5112267 0.4157018 -0.4157018 -2.3518359 16 O -2.6611994 -0.0895995 0.5112267 -0.0895995 -2.6611994 0.5112267 0.4157018 0.4157018 -2.3518359 17 O -2.3518359 0.4157018 0.4157018 0.5112267 -2.6611994 -0.0895995 0.5112267 -0.0895995 -2.6611994 18 O -2.6611994 -0.0895995 -0.5112267 -0.0895995 -2.6611994 -0.5112267 -0.4157018 -0.4157018 -2.3518359 19 O -2.6611994 0.0895995 -0.5112267 0.0895995 -2.6611994 0.5112267 -0.4157018 0.4157018 -2.3518359 20 O -2.6611994 -0.5112267 0.0895995 -0.4157018 -2.3518359 0.4157018 0.0895995 0.5112267 -2.6611994 21 O -2.6611994 -0.5112267 -0.0895995 -0.4157018 -2.3518359 -0.4157018 -0.0895995 -0.5112267 -2.6611994 22 O -2.3518359 0.4157018 -0.4157018 0.5112267 -2.6611994 0.0895995 -0.5112267 0.0895995 -2.6611994 23 O -2.3518359 -0.4157018 0.4157018 -0.5112267 -2.6611994 0.0895995 0.5112267 0.0895995 -2.6611994 24 O -2.6611994 0.5112267 -0.0895995 0.4157018 -2.3518359 0.4157018 -0.0895995 0.5112267 -2.6611994 25 Sb 3.7669629 -0.7076923 0.7076923 -0.7076923 3.7669629 0.7076923 0.7076923 0.7076923 3.7669629 26 Sb 3.7669629 0.7076923 -0.7076923 0.7076923 3.7669629 0.7076923 -0.7076923 0.7076923 3.7669629 27 Sb 3.7669629 -0.7076923 -0.7076923 -0.7076923 3.7669629 -0.7076923 -0.7076923 -0.7076923 3.7669629 28 Sb 3.7669629 0.7076923 0.7076923 0.7076923 3.7669629 -0.7076923 0.7076923 -0.7076923 3.7669629 29 Sb 4.1055563 0.5958472 -0.0000000 0.5958472 4.1055563 0.0000000 -0.0000000 0.0000000 2.2684492 30 Sb 4.1055563 -0.5958472 -0.0000000 -0.5958472 4.1055563 0.0000000 -0.0000000 0.0000000 2.2684492 31 Sb 2.2684492 0.0000000 -0.0000000 0.0000000 4.1055563 0.5958472 -0.0000000 0.5958472 4.1055563 32 Sb 2.2684492 0.0000000 -0.0000000 0.0000000 4.1055563 -0.5958472 -0.0000000 -0.5958472 4.1055563 33 Sb 4.1055563 0.0000000 0.5958472 0.0000000 2.2684492 0.0000000 0.5958472 0.0000000 4.1055563 34 Sb 4.1055563 0.0000000 -0.5958472 0.0000000 2.2684492 0.0000000 -0.5958472 0.0000000 4.1055563 35 Pr 4.7710010 0.0000000 -0.0000000 0.0000000 3.7584868 -0.0012986 -0.0000000 0.0012986 3.7584868 36 Pr 3.7584868 0.0000000 0.0012986 0.0000000 4.7710010 0.0000000 -0.0012986 0.0000000 3.7584868 37 Pr 3.7584868 0.0000000 -0.0012986 0.0000000 4.7710010 0.0000000 0.0012986 0.0000000 3.7584868 38 Pr 3.7584868 0.0012986 -0.0000000 -0.0012986 3.7584868 0.0000000 -0.0000000 0.0000000 4.7710010 39 Pr 3.7584868 -0.0012986 -0.0000000 0.0012986 3.7584868 0.0000000 -0.0000000 0.0000000 4.7710010 40 Pr 4.7710010 0.0000000 -0.0000000 0.0000000 3.7584868 0.0012986 -0.0000000 -0.0012986 3.7584868 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) 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 ... [ 6 6 6 ] 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: 0.48, Number of G-points: 321, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/16) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 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 1.846 ( 0.000 -0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 -0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 -0.000 0.000) 0.000 2.676 ( 0.000 -0.000 0.000) 0.000 2.676 ( -0.000 -0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 -0.000 0.000) 0.000 2.692 ( 0.000 -0.000 0.000) 0.000 2.692 ( 0.000 -0.000 0.000) 0.000 2.938 ( -0.000 -0.000 0.000) 0.000 2.966 ( -0.000 -0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.219 ( -0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.332 ( -0.000 -0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.612 ( -0.000 -0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 3.970 ( 0.000 -0.000 0.000) 0.000 4.039 ( -0.000 -0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.039 ( 0.000 -0.000 0.000) 0.000 4.169 ( -0.000 0.000 0.000) 0.000 4.199 ( 0.000 -0.000 0.000) 0.000 4.199 ( -0.000 0.000 0.000) 0.000 4.199 ( -0.000 -0.000 0.000) 0.000 4.427 ( -0.000 0.000 0.000) 0.000 4.427 ( -0.000 -0.000 0.000) 0.000 4.427 ( 0.000 -0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 5.060 ( -0.000 -0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.060 ( -0.000 0.000 0.000) 0.000 5.789 ( -0.000 -0.000 0.000) 0.000 5.789 ( 0.000 0.000 0.000) 0.000 5.789 ( 0.000 -0.000 0.000) 0.000 6.210 ( 0.000 -0.000 0.000) 0.000 6.210 ( -0.000 0.000 0.000) 0.000 6.210 ( 0.000 -0.000 0.000) 0.000 6.320 ( 0.000 0.000 0.000) 0.000 6.320 ( 0.000 0.000 0.000) 0.000 6.935 ( 0.000 0.000 0.000) 0.000 6.935 ( 0.000 0.000 0.000) 0.000 6.935 ( -0.000 -0.000 0.000) 0.000 7.012 ( -0.000 0.000 0.000) 0.000 7.041 ( -0.000 -0.000 0.000) 0.000 7.041 ( -0.000 -0.000 0.000) 0.000 7.041 ( 0.000 -0.000 0.000) 0.000 7.361 ( 0.000 0.000 0.000) 0.000 7.361 ( -0.000 -0.000 0.000) 0.000 7.361 ( 0.000 0.000 0.000) 0.000 7.367 ( 0.000 0.000 0.000) 0.000 7.367 ( 0.000 -0.000 0.000) 0.000 7.438 ( 0.000 0.000 0.000) 0.000 7.438 ( 0.000 0.000 0.000) 0.000 7.438 ( 0.000 0.000 0.000) 0.000 8.131 ( 0.000 0.000 0.000) 0.000 8.131 ( -0.000 -0.000 0.000) 0.000 8.429 ( -0.000 -0.000 0.000) 0.000 8.429 ( 0.000 0.000 0.000) 0.000 8.429 ( 0.000 0.000 0.000) 0.000 8.727 ( 0.000 0.000 0.000) 0.000 8.727 ( 0.000 0.000 0.000) 0.000 8.727 ( -0.000 -0.000 0.000) 0.000 8.850 ( 0.000 0.000 0.000) 0.000 8.932 ( -0.000 -0.000 0.000) 0.000 8.932 ( 0.000 0.000 0.000) 0.000 8.932 ( 0.000 0.000 0.000) 0.000 9.561 ( 0.000 0.000 0.000) 0.000 9.561 ( -0.000 -0.000 0.000) 0.000 10.740 ( 0.000 0.000 0.000) 0.000 10.740 ( 0.000 0.000 0.000) 0.000 10.740 ( -0.000 0.000 0.000) 0.000 10.858 ( -0.000 -0.000 0.000) 0.000 12.538 ( 0.000 -0.000 0.000) 0.000 12.538 ( 0.000 0.000 0.000) 0.000 12.538 ( 0.000 0.000 0.000) 0.000 12.594 ( 0.000 0.000 0.000) 0.000 12.594 ( -0.000 -0.000 0.000) 0.000 12.594 ( 0.000 0.000 0.000) 0.000 13.606 ( 0.000 0.000 0.000) 0.000 13.653 ( 0.000 0.000 0.000) 0.000 13.653 ( 0.000 0.000 0.000) 0.000 13.653 ( 0.000 -0.000 0.000) 0.000 14.900 ( -0.000 -0.000 0.000) 0.000 14.900 ( 0.000 0.000 0.000) 0.000 15.753 ( 0.000 -0.000 0.000) 0.000 15.753 ( -0.000 0.000 0.000) 0.000 15.753 ( -0.000 -0.000 0.000) 0.000 16.339 ( 0.000 0.000 0.000) 0.000 16.339 ( -0.000 -0.000 0.000) 0.000 16.339 ( -0.000 -0.000 0.000) 0.000 16.482 ( 0.000 0.000 0.000) 0.000 16.482 ( -0.000 0.000 0.000) 0.000 17.024 ( -0.000 -0.000 0.000) 0.000 17.024 ( 0.000 0.000 0.000) 0.000 17.024 ( 0.000 -0.000 0.000) 0.000 17.629 ( -0.000 -0.000 0.000) 0.000 18.200 ( 0.000 0.000 0.000) 0.000 18.200 ( 0.000 0.000 0.000) 0.000 18.200 ( -0.000 -0.000 0.000) 0.000 18.718 ( 0.000 -0.000 0.000) 0.000 18.718 ( -0.000 -0.000 0.000) 0.000 18.718 ( 0.000 0.000 0.000) 0.000 19.415 ( 0.000 0.000 0.000) 0.000 19.415 ( -0.000 -0.000 0.000) 0.000 19.774 ( -0.000 0.000 0.000) 0.000 19.774 ( -0.000 0.000 0.000) 0.000 19.774 ( -0.000 -0.000 0.000) 0.000 20.020 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/16) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 0.000 16.373 16.373) 23.155 0.646 ( 0.000 20.166 20.166) 28.518 0.861 ( 0.000 27.444 27.444) 38.811 1.840 ( 0.000 -0.871 -0.871) 1.232 1.844 ( 0.000 -0.403 -0.403) 0.569 1.869 ( 0.000 1.746 1.746) 2.469 2.216 ( 0.000 -1.280 -1.280) 1.810 2.216 ( 0.000 -1.077 -1.077) 1.522 2.333 ( 0.000 -0.968 -0.968) 1.369 2.533 ( 0.000 -7.832 -7.832) 11.076 2.614 ( 0.000 -3.426 -3.426) 4.845 2.649 ( 0.000 -3.812 -3.812) 5.390 2.655 ( 0.000 -1.181 -1.181) 1.670 2.708 ( 0.000 0.453 0.453) 0.641 2.763 ( 0.000 3.395 3.395) 4.802 2.840 ( 0.000 -5.510 -5.510) 7.793 2.937 ( 0.000 -2.016 -2.016) 2.851 2.947 ( 0.000 -1.164 -1.164) 1.646 3.011 ( 0.000 2.730 2.730) 3.861 3.231 ( 0.000 0.702 0.702) 0.993 3.284 ( 0.000 1.974 1.974) 2.792 3.303 ( 0.000 -0.171 -0.171) 0.241 3.333 ( 0.000 0.551 0.551) 0.780 3.364 ( 0.000 -0.143 -0.143) 0.202 3.596 ( 0.000 0.576 0.576) 0.814 3.628 ( 0.000 -0.046 -0.046) 0.065 3.945 ( 0.000 -5.315 -5.315) 7.517 3.960 ( 0.000 -0.713 -0.713) 1.009 3.982 ( 0.000 -0.643 -0.643) 0.909 4.011 ( 0.000 2.649 2.649) 3.746 4.098 ( 0.000 3.015 3.015) 4.264 4.170 ( 0.000 -3.379 -3.379) 4.779 4.228 ( 0.000 1.609 1.609) 2.275 4.250 ( 0.000 2.839 2.839) 4.015 4.259 ( 0.000 3.495 3.495) 4.942 4.283 ( 0.000 1.361 1.361) 1.925 4.370 ( 0.000 -4.206 -4.206) 5.948 4.395 ( 0.000 -1.567 -1.567) 2.216 4.743 ( 0.000 -1.149 -1.149) 1.626 4.866 ( 0.000 7.933 7.933) 11.219 5.104 ( 0.000 2.617 2.617) 3.701 5.128 ( 0.000 3.617 3.617) 5.115 5.390 ( 0.000 4.951 4.951) 7.002 5.581 ( 0.000 -11.304 -11.304) 15.986 5.693 ( 0.000 -6.540 -6.540) 9.249 5.734 ( 0.000 -2.481 -2.481) 3.509 6.085 ( 0.000 -3.016 -3.016) 4.266 6.142 ( 0.000 -1.883 -1.883) 2.663 6.230 ( 0.000 0.650 0.650) 0.919 6.459 ( 0.000 5.188 5.188) 7.337 6.493 ( 0.000 5.744 5.744) 8.124 6.711 ( 0.000 -9.343 -9.343) 13.213 6.746 ( 0.000 -8.299 -8.299) 11.737 6.775 ( 0.000 -6.842 -6.842) 9.676 7.034 ( 0.000 -4.702 -4.702) 6.649 7.073 ( 0.000 -2.458 -2.458) 3.476 7.085 ( 0.000 -1.031 -1.031) 1.458 7.136 ( 0.000 0.479 0.479) 0.677 7.194 ( 0.000 -2.279 -2.279) 3.223 7.330 ( 0.000 0.496 0.496) 0.701 7.383 ( 0.000 -2.653 -2.653) 3.752 7.424 ( 0.000 1.537 1.537) 2.174 7.501 ( 0.000 1.770 1.770) 2.504 7.623 ( 0.000 5.481 5.481) 7.751 7.704 ( 0.000 9.724 9.724) 13.752 7.732 ( 0.000 10.693 10.693) 15.122 8.157 ( 0.000 1.218 1.218) 1.722 8.182 ( 0.000 1.776 1.776) 2.512 8.287 ( 0.000 -7.723 -7.723) 10.922 8.411 ( 0.000 -5.602 -5.602) 7.923 8.451 ( 0.000 0.706 0.706) 0.998 8.672 ( 0.000 -3.005 -3.005) 4.249 8.699 ( 0.000 -2.381 -2.381) 3.368 8.759 ( 0.000 2.047 2.047) 2.895 8.882 ( 0.000 -0.728 -0.728) 1.029 8.920 ( 0.000 1.065 1.065) 1.506 8.996 ( 0.000 3.783 3.783) 5.351 9.408 ( 0.000 2.152 2.152) 3.043 9.596 ( 0.000 1.989 1.989) 2.813 9.607 ( 0.000 2.825 2.825) 3.996 10.564 ( 0.000 -9.830 -9.830) 13.902 10.723 ( 0.000 -1.173 -1.173) 1.658 10.733 ( 0.000 -0.533 -0.533) 0.754 11.215 ( 0.000 9.665 9.665) 13.669 12.328 ( 0.000 -6.217 -6.217) 8.792 12.331 ( 0.000 -6.076 -6.076) 8.592 12.482 ( 0.000 -3.140 -3.140) 4.441 12.883 ( 0.000 11.120 11.120) 15.726 12.887 ( 0.000 11.335 11.335) 16.030 13.594 ( 0.000 -0.262 -0.262) 0.370 13.656 ( 0.000 0.016 0.016) 0.023 13.661 ( 0.000 0.561 0.561) 0.793 13.766 ( 0.000 6.447 6.447) 9.117 14.211 ( 0.000 -4.784 -4.784) 6.766 14.859 ( 0.000 -2.894 -2.894) 4.092 14.917 ( 0.000 0.938 0.938) 1.327 15.604 ( 0.000 -7.939 -7.939) 11.227 15.747 ( 0.000 -1.066 -1.066) 1.508 16.116 ( 0.000 -2.042 -2.042) 2.888 16.303 ( 0.000 -2.493 -2.493) 3.526 16.321 ( 0.000 -0.697 -0.697) 0.985 16.357 ( 0.000 1.335 1.335) 1.889 16.498 ( 0.000 0.544 0.544) 0.770 16.659 ( 0.000 8.715 8.715) 12.325 17.046 ( 0.000 1.249 1.249) 1.766 17.201 ( 0.000 10.478 10.478) 14.818 17.654 ( 0.000 1.662 1.662) 2.350 18.110 ( 0.000 -2.700 -2.700) 3.818 18.177 ( 0.000 -1.453 -1.453) 2.055 18.177 ( 0.000 -1.254 -1.254) 1.774 18.654 ( 0.000 -4.167 -4.167) 5.893 18.670 ( 0.000 -2.960 -2.960) 4.186 18.712 ( 0.000 -0.570 -0.570) 0.807 18.745 ( 0.000 1.294 1.294) 1.830 19.433 ( 0.000 1.006 1.006) 1.423 19.453 ( 0.000 2.318 2.318) 3.277 19.756 ( 0.000 -1.107 -1.107) 1.566 19.767 ( 0.000 -0.515 -0.515) 0.729 19.918 ( 0.000 -5.104 -5.104) 7.219 20.295 ( 0.000 3.204 3.204) 4.532 ======================= Grid point 2 (3/16) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 0.000 13.513 13.513) 19.110 1.183 ( 0.000 14.595 14.595) 20.641 1.624 ( 0.000 21.966 21.966) 31.065 1.779 ( 0.000 -2.931 -2.931) 4.145 1.815 ( 0.000 -1.445 -1.445) 2.043 1.950 ( 0.000 3.335 3.335) 4.716 2.150 ( 0.000 -2.979 -2.979) 4.213 2.191 ( 0.000 -0.591 -0.591) 0.835 2.259 ( 0.000 -3.283 -3.283) 4.643 2.293 ( 0.000 -6.852 -6.852) 9.691 2.478 ( 0.000 -5.149 -5.149) 7.282 2.552 ( 0.000 -2.180 -2.180) 3.083 2.578 ( 0.000 -6.058 -6.058) 8.567 2.629 ( 0.000 -2.003 -2.003) 2.832 2.771 ( 0.000 -4.411 -4.411) 6.238 2.788 ( 0.000 1.540 1.540) 2.177 2.903 ( 0.000 -1.654 -1.654) 2.339 2.946 ( 0.000 3.893 3.893) 5.506 3.085 ( 0.000 1.639 1.639) 2.317 3.246 ( 0.000 -1.143 -1.143) 1.616 3.255 ( 0.000 1.050 1.050) 1.485 3.291 ( 0.000 -2.948 -2.948) 4.169 3.412 ( 0.000 3.895 3.895) 5.508 3.432 ( 0.000 3.283 3.283) 4.643 3.596 ( 0.000 -0.354 -0.354) 0.501 3.653 ( 0.000 0.673 0.673) 0.952 3.790 ( 0.000 -2.603 -2.603) 3.681 3.938 ( 0.000 -1.875 -1.875) 2.651 3.942 ( 0.000 -0.402 -0.402) 0.568 4.033 ( 0.000 -3.902 -3.902) 5.518 4.037 ( 0.000 -4.015 -4.015) 5.678 4.158 ( 0.000 1.011 1.011) 1.429 4.241 ( 0.000 -2.528 -2.528) 3.575 4.277 ( 0.000 1.113 1.113) 1.574 4.298 ( 0.000 1.094 1.094) 1.547 4.337 ( 0.000 3.561 3.561) 5.036 4.444 ( 0.000 4.904 4.904) 6.936 4.485 ( 0.000 6.817 6.817) 9.641 4.715 ( 0.000 -0.574 -0.574) 0.812 4.991 ( 0.000 -0.282 -0.282) 0.399 5.120 ( 0.000 -5.856 -5.856) 8.282 5.197 ( 0.000 0.417 0.417) 0.589 5.302 ( 0.000 -2.113 -2.113) 2.988 5.503 ( 0.000 -3.878 -3.878) 5.484 5.546 ( 0.000 3.821 3.821) 5.404 5.726 ( 0.000 1.855 1.855) 2.623 6.051 ( 0.000 0.781 0.781) 1.104 6.082 ( 0.000 -2.689 -2.689) 3.803 6.225 ( 0.000 -0.558 -0.558) 0.789 6.462 ( 0.000 -6.826 -6.826) 9.653 6.474 ( 0.000 -3.587 -3.587) 5.073 6.567 ( 0.000 -1.801 -1.801) 2.547 6.650 ( 0.000 1.220 1.220) 1.725 6.669 ( 0.000 3.453 3.453) 4.884 6.849 ( 0.000 -5.324 -5.324) 7.529 6.951 ( 0.000 -4.569 -4.569) 6.461 7.093 ( 0.000 0.234 0.234) 0.330 7.147 ( 0.000 -0.166 -0.166) 0.234 7.191 ( 0.000 -1.084 -1.084) 1.533 7.259 ( 0.000 -0.467 -0.467) 0.661 7.385 ( 0.000 1.470 1.470) 2.079 7.474 ( 0.000 1.325 1.325) 1.874 7.541 ( 0.000 1.205 1.205) 1.704 7.699 ( 0.000 -1.977 -1.977) 2.796 7.944 ( 0.000 -2.289 -2.289) 3.237 7.951 ( 0.000 3.694 3.694) 5.224 8.026 ( 0.000 0.688 0.688) 0.972 8.174 ( 0.000 -1.562 -1.562) 2.209 8.278 ( 0.000 -0.065 -0.065) 0.092 8.337 ( 0.000 5.206 5.206) 7.362 8.436 ( 0.000 -0.081 -0.081) 0.115 8.584 ( 0.000 -2.991 -2.991) 4.229 8.646 ( 0.000 -0.317 -0.317) 0.449 8.824 ( 0.000 1.756 1.756) 2.483 8.834 ( 0.000 -2.342 -2.342) 3.313 9.017 ( 0.000 3.992 3.992) 5.646 9.073 ( 0.000 1.428 1.428) 2.019 9.470 ( 0.000 1.354 1.354) 1.914 9.660 ( 0.000 1.897 1.897) 2.683 9.707 ( 0.000 3.250 3.250) 4.596 10.310 ( 0.000 -6.398 -6.398) 9.047 10.691 ( 0.000 -0.743 -0.743) 1.050 10.707 ( 0.000 -1.024 -1.024) 1.448 11.456 ( 0.000 5.865 5.865) 8.295 12.185 ( 0.000 -3.265 -3.265) 4.617 12.189 ( 0.000 -3.374 -3.374) 4.771 12.392 ( 0.000 -2.270 -2.270) 3.210 13.212 ( 0.000 9.854 9.854) 13.936 13.221 ( 0.000 10.032 10.032) 14.188 13.589 ( 0.000 -0.108 -0.108) 0.153 13.637 ( 0.000 -1.511 -1.511) 2.137 13.689 ( 0.000 1.376 1.376) 1.945 14.003 ( 0.000 8.444 8.444) 11.942 14.021 ( 0.000 -7.233 -7.233) 10.229 14.716 ( 0.000 -6.325 -6.325) 8.946 14.945 ( 0.000 0.783 0.783) 1.108 15.383 ( 0.000 -5.513 -5.513) 7.797 15.679 ( 0.000 -2.695 -2.695) 3.811 16.119 ( 0.000 1.532 1.532) 2.166 16.212 ( 0.000 -2.907 -2.907) 4.111 16.296 ( 0.000 -0.907 -0.907) 1.283 16.412 ( 0.000 2.033 2.033) 2.874 16.501 ( 0.000 -0.384 -0.384) 0.543 16.917 ( 0.000 7.121 7.121) 10.071 17.088 ( 0.000 1.556 1.556) 2.201 17.567 ( 0.000 12.329 12.329) 17.436 17.715 ( 0.000 1.812 1.812) 2.562 18.022 ( 0.000 -2.307 -2.307) 3.263 18.117 ( 0.000 -2.470 -2.470) 3.493 18.134 ( 0.000 -1.709 -1.709) 2.416 18.483 ( 0.000 -6.507 -6.507) 9.203 18.577 ( 0.000 -2.564 -2.564) 3.626 18.683 ( 0.000 -1.147 -1.147) 1.622 18.788 ( 0.000 1.298 1.298) 1.835 19.466 ( 0.000 1.050 1.050) 1.484 19.534 ( 0.000 2.575 2.575) 3.641 19.717 ( 0.000 -1.252 -1.252) 1.770 19.730 ( 0.000 -2.752 -2.752) 3.892 19.782 ( 0.000 -2.363 -2.363) 3.341 20.377 ( 0.000 1.946 1.946) 2.752 ======================= Grid point 3 (4/16) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 -0.000 -0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 -0.000 -0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.429 ( 0.000 0.000 0.000) 0.000 3.504 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 4.185 ( 0.000 0.000 0.000) 0.000 4.224 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 -0.000 -0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 4.939 ( 0.000 0.000 0.000) 0.000 4.976 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.318 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.769 ( 0.000 0.000 0.000) 0.000 6.022 ( 0.000 0.000 0.000) 0.000 6.090 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 6.338 ( 0.000 0.000 0.000) 0.000 6.419 ( 0.000 0.000 0.000) 0.000 6.537 ( 0.000 0.000 0.000) 0.000 6.716 ( 0.000 0.000 0.000) 0.000 6.733 ( 0.000 0.000 0.000) 0.000 6.759 ( 0.000 -0.000 -0.000) 0.000 6.837 ( 0.000 0.000 0.000) 0.000 7.092 ( 0.000 0.000 0.000) 0.000 7.127 ( 0.000 0.000 0.000) 0.000 7.146 ( 0.000 0.000 0.000) 0.000 7.351 ( 0.000 0.000 0.000) 0.000 7.413 ( 0.000 0.000 0.000) 0.000 7.498 ( 0.000 0.000 0.000) 0.000 7.560 ( 0.000 0.000 0.000) 0.000 7.591 ( 0.000 0.000 0.000) 0.000 7.821 ( 0.000 0.000 0.000) 0.000 8.040 ( 0.000 0.000 0.000) 0.000 8.067 ( 0.000 0.000 0.000) 0.000 8.069 ( 0.000 -0.000 -0.000) 0.000 8.422 ( 0.000 0.000 0.000) 0.000 8.436 ( 0.000 -0.000 -0.000) 0.000 8.465 ( 0.000 0.000 0.000) 0.000 8.472 ( 0.000 0.000 0.000) 0.000 8.647 ( 0.000 0.000 0.000) 0.000 8.777 ( 0.000 0.000 0.000) 0.000 8.851 ( 0.000 0.000 0.000) 0.000 9.087 ( 0.000 0.000 0.000) 0.000 9.094 ( 0.000 0.000 0.000) 0.000 9.485 ( 0.000 0.000 0.000) 0.000 9.692 ( 0.000 0.000 0.000) 0.000 9.765 ( 0.000 0.000 0.000) 0.000 10.209 ( 0.000 0.000 0.000) 0.000 10.680 ( 0.000 0.000 0.000) 0.000 10.688 ( 0.000 0.000 0.000) 0.000 11.549 ( 0.000 0.000 0.000) 0.000 12.134 ( 0.000 0.000 0.000) 0.000 12.135 ( 0.000 0.000 0.000) 0.000 12.357 ( 0.000 0.000 0.000) 0.000 13.392 ( 0.000 0.000 0.000) 0.000 13.419 ( 0.000 0.000 0.000) 0.000 13.571 ( 0.000 0.000 0.000) 0.000 13.596 ( 0.000 0.000 0.000) 0.000 13.744 ( 0.000 0.000 0.000) 0.000 13.849 ( 0.000 0.000 0.000) 0.000 14.179 ( 0.000 0.000 0.000) 0.000 14.570 ( 0.000 0.000 0.000) 0.000 14.958 ( 0.000 0.000 0.000) 0.000 15.298 ( 0.000 0.000 0.000) 0.000 15.631 ( 0.000 0.000 0.000) 0.000 16.153 ( 0.000 0.000 0.000) 0.000 16.162 ( 0.000 0.000 0.000) 0.000 16.277 ( 0.000 0.000 0.000) 0.000 16.457 ( 0.000 0.000 0.000) 0.000 16.482 ( 0.000 0.000 0.000) 0.000 17.022 ( 0.000 0.000 0.000) 0.000 17.132 ( 0.000 0.000 0.000) 0.000 17.738 ( 0.000 0.000 0.000) 0.000 17.822 ( 0.000 0.000 0.000) 0.000 18.007 ( 0.000 0.000 0.000) 0.000 18.052 ( 0.000 0.000 0.000) 0.000 18.075 ( 0.000 0.000 0.000) 0.000 18.353 ( 0.000 0.000 0.000) 0.000 18.537 ( 0.000 0.000 0.000) 0.000 18.662 ( 0.000 0.000 0.000) 0.000 18.809 ( 0.000 0.000 0.000) 0.000 19.487 ( 0.000 0.000 0.000) 0.000 19.580 ( 0.000 0.000 0.000) 0.000 19.662 ( 0.000 0.000 0.000) 0.000 19.694 ( 0.000 -0.000 -0.000) 0.000 19.760 ( 0.000 0.000 0.000) 0.000 20.407 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/16) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 12.971 12.971 15.757) 24.183 0.983 ( 13.447 13.447 15.206) 24.349 1.434 ( 8.303 8.303 30.590) 32.766 1.808 ( -1.742 -1.742 -2.298) 3.368 1.832 ( -1.783 -1.783 0.538) 2.579 1.905 ( 0.820 0.820 2.754) 2.988 2.161 ( -0.736 -0.736 -4.576) 4.693 2.193 ( -0.267 -0.267 -1.600) 1.643 2.313 ( -0.136 -0.136 -3.557) 3.562 2.395 ( -3.457 -3.457 -5.788) 7.576 2.436 ( -5.462 -5.462 -7.254) 10.597 2.577 ( -5.118 -5.118 -3.136) 7.888 2.626 ( 2.039 2.039 -5.067) 5.830 2.667 ( -3.563 -3.563 -6.600) 8.304 2.783 ( 1.551 1.551 1.241) 2.520 2.806 ( -2.000 -2.000 0.595) 2.890 2.889 ( 1.897 1.897 -1.271) 2.969 2.932 ( -1.671 -1.671 -0.425) 2.402 3.079 ( 3.973 3.973 3.443) 6.589 3.245 ( -0.386 -0.386 -2.276) 2.341 3.255 ( 0.529 0.529 -0.299) 0.806 3.322 ( 3.026 3.026 -1.455) 4.520 3.371 ( 3.147 3.147 -0.679) 4.503 3.404 ( -0.326 -0.326 4.287) 4.311 3.598 ( 2.368 2.368 2.215) 4.015 3.683 ( -3.145 -3.145 5.844) 7.343 3.868 ( -2.786 -2.786 -4.324) 5.849 3.879 ( -5.562 -5.562 -8.527) 11.600 3.938 ( -4.019 -4.019 0.413) 5.698 3.991 ( -4.499 -4.499 -0.263) 6.368 4.070 ( 4.620 4.620 0.485) 6.551 4.176 ( 1.664 1.664 -0.571) 2.422 4.259 ( 3.368 3.368 -4.964) 6.879 4.299 ( 1.918 1.918 2.139) 3.454 4.299 ( 0.788 0.788 2.675) 2.898 4.367 ( 3.043 3.043 5.204) 6.753 4.371 ( -0.927 -0.927 7.902) 8.010 4.457 ( -2.430 -2.430 3.767) 5.099 4.621 ( -6.657 -6.657 1.183) 9.488 4.988 ( 5.617 5.617 -3.867) 8.836 5.171 ( 0.949 0.949 0.296) 1.374 5.184 ( 0.598 0.598 -0.785) 1.155 5.339 ( -0.530 -0.530 -11.311) 11.335 5.485 ( -6.993 -6.993 -2.269) 10.147 5.573 ( 2.689 2.689 8.920) 9.697 5.746 ( 2.398 2.398 -0.053) 3.392 6.007 ( 6.915 6.915 -9.319) 13.508 6.150 ( -3.153 -3.153 -1.021) 4.575 6.234 ( -1.224 -1.224 4.342) 4.674 6.464 ( 1.835 1.835 -14.017) 14.255 6.532 ( -2.393 -2.393 -5.743) 6.665 6.554 ( 0.462 0.462 -0.505) 0.826 6.658 ( -0.493 -0.493 -0.494) 0.854 6.666 ( -0.791 -0.791 0.076) 1.122 6.912 ( -0.058 -0.058 -10.541) 10.541 6.997 ( -4.024 -4.024 -2.451) 6.196 7.077 ( -2.759 -2.759 1.485) 4.175 7.086 ( -3.217 -3.217 0.412) 4.568 7.153 ( -5.028 -5.028 5.243) 8.835 7.263 ( -5.611 -5.611 -1.934) 8.167 7.429 ( 5.836 5.836 -1.725) 8.432 7.486 ( 1.784 1.784 -0.660) 2.607 7.558 ( -0.136 -0.136 0.337) 0.388 7.713 ( 2.518 2.518 5.108) 6.226 7.882 ( 6.874 6.874 2.209) 9.969 7.888 ( 5.556 5.556 3.730) 8.697 8.124 ( -2.635 -2.635 -0.588) 3.772 8.139 ( -3.343 -3.343 -4.947) 6.843 8.226 ( -5.939 -5.939 3.229) 8.999 8.345 ( 5.933 5.933 -3.055) 8.929 8.459 ( 1.536 1.536 2.265) 3.138 8.608 ( 2.281 2.281 -4.480) 5.521 8.695 ( -1.848 -1.848 0.450) 2.652 8.782 ( 0.478 0.478 1.798) 1.921 8.898 ( 0.589 0.589 -1.223) 1.480 9.001 ( 1.425 1.425 2.544) 3.246 9.021 ( 0.143 0.143 4.428) 4.432 9.411 ( 0.462 0.462 -2.594) 2.675 9.668 ( -1.027 -1.027 6.972) 7.122 9.670 ( -0.081 -0.081 5.904) 5.905 10.419 ( -2.205 -2.205 -6.559) 7.262 10.659 ( -0.480 -0.480 -4.696) 4.745 10.713 ( -0.327 -0.327 -0.820) 0.941 11.412 ( 4.423 4.423 8.696) 10.712 12.209 ( -2.208 -2.208 -5.703) 6.502 12.228 ( -1.893 -1.893 -3.976) 4.793 12.393 ( -2.467 -2.467 -4.570) 5.750 13.133 ( 6.143 6.143 12.968) 15.609 13.143 ( 6.231 6.231 13.542) 16.157 13.589 ( -0.455 -0.455 0.214) 0.678 13.659 ( -0.156 -0.156 -0.269) 0.348 13.670 ( 0.248 0.248 0.663) 0.750 13.934 ( 5.756 5.756 8.828) 12.008 14.080 ( -4.141 -4.141 -7.676) 9.655 14.760 ( 0.134 0.134 -10.444) 10.446 14.942 ( -3.952 -3.952 5.874) 8.108 15.485 ( -5.197 -5.197 -5.593) 9.236 15.616 ( -7.513 -7.513 0.305) 10.629 16.128 ( 10.175 10.175 -10.697) 17.930 16.272 ( -0.194 -0.194 -2.291) 2.308 16.294 ( 0.551 0.551 -1.560) 1.743 16.385 ( 1.448 1.448 1.624) 2.614 16.580 ( -2.866 -2.866 5.714) 7.006 16.674 ( -9.417 -9.417 13.449) 18.927 17.268 ( 10.656 10.656 4.338) 15.681 17.391 ( 8.928 8.928 10.196) 16.229 17.693 ( 0.853 0.853 2.736) 2.990 18.046 ( -0.040 -0.040 -5.058) 5.059 18.123 ( -1.196 -1.196 -4.044) 4.383 18.147 ( -0.569 -0.569 -1.770) 1.945 18.530 ( -2.036 -2.036 -9.476) 9.903 18.641 ( -1.755 -1.755 -2.214) 3.326 18.682 ( -2.399 -2.399 0.536) 3.435 18.743 ( -2.311 -2.311 2.627) 4.193 19.461 ( 2.027 2.027 0.298) 2.882 19.510 ( 0.704 0.704 3.956) 4.079 19.734 ( -0.995 -0.995 -1.575) 2.112 19.744 ( -0.845 -0.845 -0.834) 1.458 19.806 ( -2.321 -2.321 -5.620) 6.508 20.362 ( 0.726 0.726 3.738) 3.876 ======================= Grid point 9 (6/16) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 13.793 5.642 10.970) 18.505 1.407 ( 4.098 9.519 11.082) 15.173 1.718 ( -0.888 -1.444 -3.996) 4.341 1.758 ( -3.642 -1.318 0.011) 3.874 1.925 ( -1.367 3.200 5.364) 6.394 1.971 ( -3.494 2.622 3.495) 5.595 2.069 ( -0.325 0.290 -4.097) 4.120 2.147 ( -1.829 -1.973 -2.879) 3.940 2.229 ( -0.073 -2.580 -5.207) 5.812 2.271 ( 3.627 2.320 1.750) 4.648 2.364 ( 0.202 -0.858 0.235) 0.912 2.448 ( -3.974 -2.786 -2.028) 5.260 2.547 ( 0.734 -3.676 -2.768) 4.660 2.591 ( -3.005 -1.949 0.704) 3.650 2.691 ( -2.257 -5.132 -3.385) 6.549 2.796 ( -5.234 -0.473 0.215) 5.259 2.899 ( 6.532 0.530 -1.518) 6.727 2.983 ( 1.972 7.208 -1.903) 7.711 3.184 ( 7.859 2.402 1.983) 8.454 3.228 ( 2.389 0.782 -1.572) 2.965 3.265 ( 1.697 2.242 -0.603) 2.875 3.309 ( 4.117 -1.552 -1.714) 4.722 3.402 ( -0.362 4.378 -0.957) 4.496 3.467 ( -0.429 0.965 1.723) 2.020 3.595 ( -0.977 -2.659 -5.569) 6.248 3.704 ( -3.635 -0.251 2.859) 4.632 3.749 ( -4.418 -1.614 3.826) 6.063 3.830 ( -4.682 -2.683 2.644) 6.009 3.870 ( -6.619 -4.713 -0.185) 8.128 3.901 ( -6.800 -5.713 -1.138) 8.954 4.098 ( 7.113 -0.039 -1.119) 7.201 4.193 ( 0.191 0.569 0.275) 0.660 4.240 ( 4.201 -1.539 1.673) 4.777 4.286 ( 0.101 -1.170 0.050) 1.176 4.373 ( 2.762 0.763 2.186) 3.604 4.452 ( 1.426 -1.892 5.922) 6.379 4.481 ( -1.608 1.821 2.818) 3.721 4.571 ( -2.724 4.666 5.181) 7.486 4.593 ( -9.817 -0.284 0.993) 9.872 4.927 ( -0.909 0.781 -7.298) 7.396 5.008 ( -1.098 -5.970 -5.805) 8.399 5.091 ( -5.845 -0.439 -7.362) 9.410 5.337 ( 5.903 4.141 0.390) 7.221 5.458 ( -1.053 0.671 0.419) 1.317 5.735 ( 10.625 2.426 4.413) 11.758 5.787 ( 4.585 -0.112 1.252) 4.754 6.026 ( 3.635 7.586 -4.416) 9.500 6.071 ( 3.793 2.466 -6.329) 7.780 6.254 ( 1.323 -2.711 2.825) 4.133 6.341 ( 0.281 2.108 -6.888) 7.209 6.400 ( -1.966 -0.744 -4.447) 4.919 6.534 ( 0.048 2.016 -0.183) 2.024 6.655 ( 3.668 1.752 -5.061) 6.492 6.734 ( -0.947 2.397 2.103) 3.326 6.789 ( 1.313 0.474 -2.248) 2.646 6.889 ( -3.180 -8.794 1.541) 9.477 7.052 ( -5.100 -1.839 -0.043) 5.422 7.082 ( -6.272 0.337 0.296) 6.288 7.136 ( -4.500 -5.394 1.231) 7.132 7.200 ( -10.094 -0.713 3.903) 10.846 7.404 ( -1.046 -0.548 -6.559) 6.664 7.489 ( 2.102 1.331 0.267) 2.502 7.551 ( 0.346 1.167 -0.868) 1.495 7.736 ( 9.485 0.184 -1.635) 9.627 7.894 ( 6.346 0.972 -6.876) 9.407 7.971 ( 0.678 5.956 -5.204) 7.938 8.082 ( 3.666 -0.115 5.160) 6.331 8.157 ( -1.887 -4.427 2.622) 5.480 8.250 ( -6.446 2.626 4.820) 8.466 8.437 ( 6.532 5.839 1.216) 8.845 8.515 ( 3.537 -0.557 1.226) 3.785 8.595 ( 3.059 4.034 -2.958) 5.863 8.656 ( 5.418 -1.936 -0.993) 5.839 8.820 ( -1.157 1.616 0.012) 1.988 8.839 ( 0.322 -5.292 0.618) 5.338 9.062 ( -0.397 1.527 1.875) 2.450 9.097 ( -0.964 -0.731 4.061) 4.237 9.359 ( -6.677 3.726 -7.125) 10.451 9.733 ( -1.712 -4.844 7.344) 8.963 9.762 ( -2.710 -2.009 6.138) 7.004 10.315 ( 7.345 -2.866 -1.228) 7.979 10.606 ( -4.144 3.786 -5.405) 7.793 10.701 ( 0.495 -0.655 0.219) 0.850 11.560 ( 2.637 1.768 3.668) 4.851 12.118 ( -1.453 -0.135 -3.350) 3.654 12.164 ( 1.050 -2.031 -0.352) 2.313 12.312 ( -4.093 0.203 -3.079) 5.125 13.395 ( 4.107 3.660 8.776) 10.357 13.417 ( 3.974 4.322 10.042) 11.633 13.586 ( -0.425 -0.632 0.165) 0.780 13.616 ( 0.431 -2.989 -2.153) 3.709 13.704 ( -1.352 2.262 1.892) 3.244 13.881 ( -3.447 -5.579 -7.250) 9.776 14.165 ( 5.782 6.895 6.563) 11.138 14.569 ( -0.292 -0.240 -12.101) 12.107 14.964 ( -5.999 -6.510 7.344) 11.503 15.345 ( -0.083 -5.719 0.364) 5.731 15.547 ( -10.843 -2.231 -0.267) 11.073 16.114 ( 5.782 7.243 -8.098) 12.307 16.229 ( 3.884 -0.817 -0.901) 4.070 16.290 ( 1.936 1.531 -1.666) 2.978 16.440 ( 0.542 2.052 0.907) 2.308 16.560 ( -0.283 -8.960 7.025) 11.389 16.783 ( -16.685 -1.150 6.327) 17.882 17.411 ( 21.166 0.922 4.488) 21.656 17.709 ( 1.416 9.371 3.418) 10.075 17.765 ( 0.959 4.284 4.758) 6.474 17.989 ( 0.621 1.585 -2.612) 3.118 18.023 ( -2.862 0.046 -7.903) 8.405 18.108 ( 1.793 -1.396 -1.423) 2.681 18.344 ( -2.329 -1.390 -8.660) 9.075 18.578 ( -0.121 -4.338 1.739) 4.675 18.658 ( -3.183 -2.388 1.165) 4.146 18.758 ( -5.980 -1.353 2.266) 6.536 19.495 ( 2.309 1.618 0.300) 2.836 19.567 ( -0.330 0.686 1.075) 1.317 19.677 ( 0.371 -0.590 -2.578) 2.671 19.706 ( 0.209 -1.522 -0.807) 1.735 19.745 ( -1.638 0.163 -0.956) 1.904 20.411 ( -0.199 -0.568 2.359) 2.435 ======================= Grid point 15 (7/16) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -2.928 -2.928 -6.782) 7.946 1.597 ( 3.545 3.545 6.164) 7.946 1.626 ( 2.894 2.894 -2.894) 5.013 1.730 ( 0.028 0.028 -0.475) 0.476 1.730 ( 0.326 0.326 0.121) 0.476 1.994 ( -1.014 -1.014 1.014) 1.756 2.099 ( -1.079 -1.079 0.237) 1.544 2.099 ( -0.517 -0.517 1.359) 1.544 2.132 ( 3.126 3.126 -3.126) 5.414 2.360 ( -3.957 -3.957 -0.848) 5.660 2.360 ( -0.754 -0.754 5.559) 5.660 2.464 ( 4.327 4.327 -4.327) 7.494 2.528 ( -4.545 -4.545 4.545) 7.872 2.601 ( -2.981 -2.981 -2.083) 4.703 2.601 ( 0.395 0.395 4.669) 4.703 2.741 ( -1.862 -1.862 1.862) 3.225 2.961 ( 4.575 4.575 -6.540) 9.200 2.961 ( 5.885 5.885 -3.920) 9.200 3.244 ( 4.064 4.064 -4.064) 7.039 3.267 ( 2.480 2.480 -2.547) 4.334 3.267 ( 2.524 2.524 -2.457) 4.334 3.400 ( -0.233 -0.233 -8.541) 8.547 3.400 ( 5.616 5.616 3.158) 8.547 3.441 ( -2.354 -2.354 2.354) 4.076 3.559 ( -4.542 -4.542 -4.085) 7.612 3.559 ( 1.209 1.209 7.418) 7.612 3.798 ( -6.100 -6.100 3.719) 9.395 3.798 ( -4.513 -4.513 6.894) 9.395 3.813 ( -3.427 -3.427 3.427) 5.936 3.872 ( -5.019 -5.019 5.019) 8.694 4.167 ( -0.388 -0.388 0.388) 0.672 4.224 ( -0.785 -0.785 -3.872) 4.028 4.224 ( 2.320 2.320 2.337) 4.028 4.376 ( -5.713 -5.713 -2.094) 8.347 4.376 ( -0.508 -0.508 8.316) 8.347 4.400 ( -0.860 -0.860 0.860) 1.489 4.548 ( -1.441 -1.441 -2.041) 2.884 4.548 ( 0.880 0.880 2.601) 2.884 4.616 ( -0.269 -0.269 0.269) 0.466 4.830 ( 1.051 1.051 -1.051) 1.820 4.954 ( -0.117 -0.117 -1.140) 1.152 4.954 ( 0.721 0.721 0.536) 1.152 5.426 ( 1.020 1.020 -4.587) 4.809 5.426 ( 3.398 3.398 0.169) 4.809 5.809 ( -1.210 -1.210 1.210) 2.096 5.962 ( 4.190 4.190 -12.388) 13.732 5.962 ( 9.655 9.655 -1.457) 13.732 6.048 ( 6.801 6.801 -6.801) 11.779 6.299 ( 0.449 0.449 -0.686) 0.935 6.299 ( 0.607 0.607 -0.371) 0.935 6.320 ( 1.824 1.824 -1.824) 3.159 6.571 ( -1.359 -1.359 1.359) 2.354 6.650 ( 3.288 3.288 -6.481) 7.976 6.650 ( 5.417 5.417 -2.223) 7.976 6.847 ( 0.952 0.952 -0.952) 1.649 6.901 ( -6.786 -6.786 6.786) 11.755 6.994 ( -4.768 -4.768 3.339) 7.524 6.994 ( -3.815 -3.815 5.244) 7.524 7.124 ( -5.527 -5.527 3.718) 8.656 7.124 ( -4.321 -4.321 6.130) 8.656 7.330 ( 4.254 4.254 -4.254) 7.368 7.526 ( -0.939 -0.939 -0.923) 1.617 7.526 ( 0.303 0.303 1.559) 1.617 7.806 ( 6.545 6.545 -6.545) 11.337 7.911 ( 4.285 4.285 -6.587) 8.950 7.911 ( 5.819 5.819 -3.517) 8.950 8.189 ( -1.694 -1.694 -0.211) 2.405 8.189 ( -0.424 -0.424 2.329) 2.405 8.198 ( -3.199 -3.199 3.199) 5.540 8.531 ( 2.695 2.695 -2.695) 4.668 8.565 ( 4.951 4.951 -5.511) 8.910 8.565 ( 5.324 5.324 -4.764) 8.910 8.687 ( -1.401 -1.401 1.401) 2.427 8.836 ( -1.656 -1.656 0.424) 2.380 8.836 ( -0.835 -0.835 2.067) 2.380 9.132 ( -2.891 -2.891 2.891) 5.007 9.142 ( -3.031 -3.031 -6.617) 7.884 9.142 ( 3.401 3.401 6.247) 7.884 9.787 ( -5.726 -5.726 5.079) 9.559 9.787 ( -5.295 -5.295 5.942) 9.559 10.448 ( -0.272 -0.272 -8.569) 8.578 10.448 ( 5.622 5.622 3.219) 8.578 10.710 ( -0.092 -0.092 0.092) 0.160 11.612 ( 0.420 0.420 -0.420) 0.728 12.075 ( 0.743 0.743 -0.743) 1.287 12.211 ( -1.944 -1.944 -2.595) 3.780 12.211 ( 1.082 1.082 3.457) 3.780 13.556 ( -1.888 -1.888 -3.111) 4.100 13.556 ( 1.445 1.445 3.555) 4.100 13.565 ( -0.810 -0.810 0.810) 1.404 13.584 ( -0.478 -0.478 0.478) 0.828 13.733 ( -2.620 -2.620 -2.566) 4.506 13.733 ( 0.837 0.837 4.348) 4.506 14.365 ( 0.015 0.015 -11.768) 11.768 14.365 ( 7.851 7.851 3.902) 11.768 14.976 ( -9.110 -9.110 9.110) 15.779 15.400 ( -5.764 -5.764 -0.354) 8.159 15.400 ( -1.685 -1.685 7.804) 8.159 16.093 ( 6.825 6.825 -6.825) 11.822 16.273 ( 1.656 1.656 -3.880) 4.532 16.273 ( 3.139 3.139 -0.915) 4.532 16.455 ( 1.065 1.065 -1.065) 1.844 16.660 ( -9.345 -9.345 3.822) 13.758 16.660 ( -5.663 -5.663 11.186) 13.758 17.742 ( 7.131 7.131 -7.131) 12.352 17.757 ( 3.165 3.165 -3.165) 5.482 17.803 ( -0.290 -0.290 -4.068) 4.089 17.803 ( 2.615 2.615 1.742) 4.089 17.982 ( 1.498 1.498 -1.498) 2.595 18.181 ( -1.334 -1.334 -6.475) 6.744 18.181 ( 3.872 3.872 3.936) 6.744 18.615 ( -4.036 -4.036 1.283) 5.850 18.615 ( -2.201 -2.201 4.953) 5.850 18.725 ( -4.419 -4.419 4.419) 7.654 19.540 ( 0.217 0.217 -2.913) 2.929 19.540 ( 2.014 2.014 0.682) 2.929 19.688 ( -0.429 -0.429 -1.426) 1.550 19.688 ( 0.808 0.808 1.048) 1.550 19.719 ( -0.349 -0.349 0.349) 0.605 20.430 ( -1.428 -1.428 1.428) 2.474 ======================= Grid point 50 (8/16) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 11.165 11.165 11.165) 19.338 1.340 ( 11.165 11.165 11.165) 19.338 1.762 ( -1.780 -1.780 -1.780) 3.083 1.762 ( -1.780 -1.780 -1.780) 3.083 1.762 ( 10.124 10.124 10.124) 17.535 1.924 ( 0.421 0.421 0.421) 0.729 2.117 ( -3.594 -3.594 -3.594) 6.225 2.117 ( -3.594 -3.594 -3.594) 6.225 2.297 ( -2.680 -2.680 -2.680) 4.642 2.297 ( -2.680 -2.680 -2.680) 4.642 2.361 ( 3.378 3.378 3.378) 5.850 2.400 ( -5.686 -5.686 -5.686) 9.849 2.518 ( -4.371 -4.371 -4.371) 7.571 2.647 ( -0.481 -0.481 -0.481) 0.832 2.732 ( -2.683 -2.683 -2.683) 4.646 2.732 ( -2.683 -2.683 -2.683) 4.646 2.998 ( 3.721 3.721 3.721) 6.444 2.998 ( 3.721 3.721 3.721) 6.444 3.221 ( 5.233 5.233 5.233) 9.063 3.262 ( 1.306 1.306 1.306) 2.262 3.262 ( 1.306 1.306 1.306) 2.262 3.363 ( 0.584 0.584 0.584) 1.011 3.436 ( 0.054 0.054 0.054) 0.094 3.436 ( 0.054 0.054 0.054) 0.094 3.669 ( 1.668 1.668 1.668) 2.890 3.669 ( 1.668 1.668 1.668) 2.890 3.677 ( -6.472 -6.472 -6.472) 11.210 3.768 ( -4.217 -4.217 -4.217) 7.303 3.802 ( -4.535 -4.535 -4.535) 7.854 3.802 ( -4.535 -4.535 -4.535) 7.854 4.225 ( 1.707 1.707 1.707) 2.956 4.225 ( 1.707 1.707 1.707) 2.956 4.258 ( -2.103 -2.103 -2.103) 3.642 4.258 ( -2.103 -2.103 -2.103) 3.642 4.356 ( 0.201 0.201 0.201) 0.348 4.435 ( -3.447 -3.447 -3.447) 5.971 4.450 ( 4.163 4.163 4.163) 7.211 4.450 ( 4.163 4.163 4.163) 7.211 4.484 ( 3.630 3.630 3.630) 6.288 4.988 ( -2.994 -2.994 -2.994) 5.185 5.069 ( -6.692 -6.692 -6.692) 11.591 5.069 ( -6.692 -6.692 -6.692) 11.591 5.411 ( 2.442 2.442 2.442) 4.230 5.411 ( 2.442 2.442 2.442) 4.230 5.739 ( 3.794 3.794 3.794) 6.572 5.895 ( 8.326 8.326 8.326) 14.421 6.089 ( 1.048 1.048 1.048) 1.814 6.211 ( 2.028 2.028 2.028) 3.513 6.211 ( 2.028 2.028 2.028) 3.513 6.411 ( -4.203 -4.203 -4.203) 7.280 6.471 ( -2.396 -2.396 -2.396) 4.150 6.471 ( -2.396 -2.396 -2.396) 4.150 6.698 ( 2.102 2.102 2.102) 3.640 6.698 ( 2.102 2.102 2.102) 3.640 6.867 ( -3.603 -3.603 -3.603) 6.241 6.867 ( -3.603 -3.603 -3.603) 6.241 6.994 ( -3.043 -3.043 -3.043) 5.270 7.019 ( -2.121 -2.121 -2.121) 3.674 7.019 ( -2.121 -2.121 -2.121) 3.674 7.097 ( -4.931 -4.931 -4.931) 8.540 7.482 ( -1.237 -1.237 -1.237) 2.143 7.482 ( -1.237 -1.237 -1.237) 2.143 7.563 ( -0.923 -0.923 -0.923) 1.598 7.868 ( 5.674 5.674 5.674) 9.827 8.032 ( 0.366 0.366 0.366) 0.633 8.032 ( 0.366 0.366 0.366) 0.633 8.070 ( -2.343 -2.343 -2.343) 4.058 8.087 ( 3.239 3.239 3.239) 5.610 8.087 ( 3.239 3.239 3.239) 5.610 8.517 ( 3.829 3.829 3.829) 6.632 8.517 ( 3.829 3.829 3.829) 6.632 8.704 ( 1.988 1.988 1.988) 3.444 8.704 ( 1.988 1.988 1.988) 3.444 8.777 ( -0.593 -0.593 -0.593) 1.026 8.870 ( -2.579 -2.579 -2.579) 4.467 9.041 ( 1.122 1.122 1.122) 1.943 9.041 ( 1.122 1.122 1.122) 1.943 9.338 ( -4.836 -4.836 -4.836) 8.376 9.671 ( 0.629 0.629 0.629) 1.089 9.671 ( 0.629 0.629 0.629) 1.089 10.418 ( 1.445 1.445 1.445) 2.502 10.649 ( -1.390 -1.390 -1.390) 2.408 10.649 ( -1.390 -1.390 -1.390) 2.408 11.555 ( 4.093 4.093 4.093) 7.089 12.158 ( -1.675 -1.675 -1.675) 2.902 12.158 ( -1.675 -1.675 -1.675) 2.902 12.288 ( -3.629 -3.629 -3.629) 6.285 13.363 ( 7.765 7.765 7.765) 13.450 13.363 ( 7.765 7.765 7.765) 13.450 13.579 ( -0.207 -0.207 -0.207) 0.359 13.660 ( -0.448 -0.448 -0.448) 0.776 13.660 ( -0.448 -0.448 -0.448) 0.776 13.916 ( -6.307 -6.307 -6.307) 10.924 14.157 ( 8.475 8.475 8.475) 14.679 14.761 ( -3.891 -3.891 -3.891) 6.739 14.761 ( -3.891 -3.891 -3.891) 6.739 15.394 ( -3.794 -3.794 -3.794) 6.571 15.394 ( -3.794 -3.794 -3.794) 6.571 16.263 ( 0.238 0.238 0.238) 0.412 16.263 ( 0.238 0.238 0.238) 0.412 16.387 ( 1.250 1.250 1.250) 2.164 16.418 ( 1.265 1.265 1.265) 2.191 16.513 ( -0.781 -0.781 -0.781) 1.353 16.513 ( -0.781 -0.781 -0.781) 1.353 17.623 ( 8.925 8.925 8.925) 15.459 17.623 ( 8.925 8.925 8.925) 15.459 17.735 ( 2.557 2.557 2.557) 4.429 18.034 ( -1.161 -1.161 -1.161) 2.010 18.087 ( -2.005 -2.005 -2.005) 3.473 18.087 ( -2.005 -2.005 -2.005) 3.473 18.402 ( -6.328 -6.328 -6.328) 10.961 18.617 ( -1.685 -1.685 -1.685) 2.918 18.617 ( -1.685 -1.685 -1.685) 2.918 18.628 ( -2.426 -2.426 -2.426) 4.201 19.533 ( 1.507 1.507 1.507) 2.610 19.533 ( 1.507 1.507 1.507) 2.610 19.714 ( -0.769 -0.769 -0.769) 1.332 19.714 ( -0.769 -0.769 -0.769) 1.332 19.728 ( -2.231 -2.231 -2.231) 3.863 20.391 ( 0.950 0.950 0.950) 1.645 ======================= Grid point 51 (9/16) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 5.845 -0.000 -0.000) 5.845 1.592 ( 17.901 -0.000 -0.000) 17.901 1.639 ( -3.866 -0.000 -0.000) 3.866 1.788 ( 4.465 -0.000 -0.000) 4.465 1.890 ( -7.341 0.000 0.000) 7.341 1.952 ( -2.400 0.000 0.000) 2.400 1.993 ( -5.410 -0.000 -0.000) 5.410 2.053 ( -7.674 -0.000 -0.000) 7.674 2.235 ( 2.525 -0.000 -0.000) 2.525 2.254 ( -0.990 -0.000 -0.000) 0.990 2.332 ( -5.911 -0.000 -0.000) 5.911 2.442 ( -6.268 -0.000 -0.000) 6.268 2.515 ( 8.712 0.000 0.000) 8.712 2.573 ( 4.403 -0.000 -0.000) 4.403 2.663 ( -0.702 -0.000 -0.000) 0.702 2.708 ( -4.385 -0.000 -0.000) 4.385 3.038 ( 8.261 -0.000 -0.000) 8.261 3.087 ( 2.757 -0.000 -0.000) 2.757 3.291 ( 4.823 -0.000 -0.000) 4.823 3.308 ( 3.682 -0.000 -0.000) 3.682 3.344 ( 6.383 -0.000 -0.000) 6.383 3.380 ( 3.512 -0.000 -0.000) 3.512 3.396 ( -5.285 0.000 0.000) 5.285 3.415 ( -2.217 -0.000 -0.000) 2.217 3.557 ( 1.045 -0.000 -0.000) 1.045 3.663 ( -4.529 -0.000 -0.000) 4.529 3.689 ( -3.106 0.000 0.000) 3.106 3.707 ( -8.086 -0.000 -0.000) 8.086 3.727 ( -5.511 -0.000 -0.000) 5.511 3.743 ( -4.593 -0.000 -0.000) 4.593 4.188 ( 1.704 -0.000 -0.000) 1.704 4.204 ( 4.911 -0.000 -0.000) 4.911 4.250 ( 1.228 -0.000 -0.000) 1.228 4.271 ( -1.140 -0.000 -0.000) 1.140 4.369 ( -11.538 -0.000 -0.000) 11.538 4.385 ( -2.657 0.000 0.000) 2.657 4.508 ( 7.778 -0.000 -0.000) 7.778 4.563 ( 3.805 -0.000 -0.000) 3.805 4.599 ( -1.088 -0.000 -0.000) 1.088 4.896 ( -2.712 -0.000 -0.000) 2.712 4.907 ( -3.034 -0.000 -0.000) 3.034 4.967 ( -7.768 -0.000 -0.000) 7.768 5.441 ( 4.287 -0.000 -0.000) 4.287 5.472 ( 0.307 -0.000 -0.000) 0.307 5.790 ( 0.727 -0.000 -0.000) 0.727 6.061 ( 19.124 -0.000 -0.000) 19.124 6.145 ( 7.095 0.000 0.000) 7.095 6.220 ( 2.469 -0.000 -0.000) 2.469 6.264 ( 7.303 -0.000 -0.000) 7.303 6.346 ( -2.525 0.000 0.000) 2.525 6.347 ( -4.563 -0.000 -0.000) 4.563 6.496 ( -7.575 -0.000 -0.000) 7.575 6.735 ( 2.306 -0.000 -0.000) 2.306 6.735 ( 2.567 -0.000 -0.000) 2.567 6.800 ( -0.329 -0.000 -0.000) 0.329 6.800 ( 3.440 -0.000 -0.000) 3.440 6.921 ( -8.995 -0.000 -0.000) 8.995 6.974 ( -7.991 -0.000 -0.000) 7.991 7.003 ( -5.792 0.000 0.000) 5.792 7.008 ( -10.091 -0.000 -0.000) 10.091 7.434 ( 2.970 -0.000 -0.000) 2.970 7.482 ( 0.371 -0.000 -0.000) 0.371 7.537 ( -2.738 -0.000 -0.000) 2.738 7.926 ( 9.717 -0.000 -0.000) 9.717 8.000 ( 4.928 -0.000 -0.000) 4.928 8.047 ( -0.179 -0.000 -0.000) 0.179 8.075 ( -0.560 -0.000 -0.000) 0.560 8.142 ( 3.061 -0.000 -0.000) 3.061 8.190 ( -4.144 -0.000 -0.000) 4.144 8.580 ( 7.520 -0.000 -0.000) 7.520 8.640 ( 8.628 -0.000 -0.000) 8.628 8.672 ( 1.251 0.000 0.000) 1.251 8.752 ( 5.139 -0.000 -0.000) 5.139 8.792 ( 1.076 -0.000 -0.000) 1.076 8.793 ( -3.477 -0.000 -0.000) 3.477 9.063 ( -1.132 -0.000 -0.000) 1.132 9.069 ( 0.507 -0.000 -0.000) 0.507 9.224 ( -12.019 -0.000 -0.000) 12.019 9.674 ( -0.783 -0.000 -0.000) 0.783 9.696 ( -3.266 -0.000 -0.000) 3.266 10.448 ( 10.273 -0.000 -0.000) 10.273 10.603 ( -2.879 -0.000 -0.000) 2.879 10.651 ( -3.036 -0.000 -0.000) 3.036 11.622 ( 2.709 -0.000 -0.000) 2.709 12.118 ( 0.358 -0.000 -0.000) 0.358 12.144 ( 0.360 -0.000 -0.000) 0.360 12.224 ( -6.178 -0.000 -0.000) 6.178 13.513 ( 6.386 -0.000 -0.000) 6.386 13.553 ( 6.816 -0.000 -0.000) 6.816 13.575 ( -0.047 -0.000 -0.000) 0.047 13.585 ( -0.211 0.000 0.000) 0.211 13.700 ( -3.145 -0.000 -0.000) 3.145 13.751 ( -5.669 -0.000 -0.000) 5.669 14.365 ( 11.483 -0.000 -0.000) 11.483 14.562 ( -0.294 -0.000 -0.000) 0.294 14.759 ( -11.959 -0.000 -0.000) 11.959 15.298 ( -0.023 -0.000 -0.000) 0.023 15.370 ( -8.891 -0.000 -0.000) 8.891 16.244 ( 5.246 -0.000 -0.000) 5.246 16.301 ( 4.106 -0.000 -0.000) 4.106 16.349 ( 2.477 -0.000 -0.000) 2.477 16.462 ( 0.175 -0.000 -0.000) 0.175 16.472 ( -0.837 -0.000 -0.000) 0.837 16.558 ( -11.404 -0.000 -0.000) 11.404 17.726 ( 17.677 -0.000 -0.000) 17.677 17.818 ( 4.816 -0.000 -0.000) 4.816 17.853 ( 1.755 -0.000 -0.000) 1.755 18.004 ( -0.876 -0.000 -0.000) 0.876 18.005 ( -1.381 0.000 0.000) 1.381 18.080 ( 0.195 -0.000 -0.000) 0.195 18.243 ( -8.496 -0.000 -0.000) 8.496 18.548 ( 0.684 -0.000 -0.000) 0.684 18.595 ( -2.742 -0.000 -0.000) 2.742 18.624 ( -7.284 -0.000 -0.000) 7.284 19.547 ( 2.581 -0.000 -0.000) 2.581 19.573 ( -0.275 -0.000 -0.000) 0.275 19.680 ( 0.875 -0.000 -0.000) 0.875 19.696 ( -0.077 -0.000 -0.000) 0.077 19.713 ( -2.275 -0.000 -0.000) 2.275 20.407 ( -0.001 -0.000 -0.000) 0.001 ======================= Grid point 55 (10/16) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 22.613 0.000 0.000) 22.613 0.698 ( 22.613 0.000 0.000) 22.613 1.315 ( 38.395 0.000 0.000) 38.395 1.859 ( 0.851 0.000 0.000) 0.851 1.859 ( 0.851 0.000 0.000) 0.851 1.868 ( 1.122 0.000 0.000) 1.122 2.174 ( -4.341 -0.000 -0.000) 4.341 2.174 ( -4.341 -0.000 -0.000) 4.341 2.333 ( -1.354 -0.000 -0.000) 1.354 2.489 ( -8.673 -0.000 -0.000) 8.673 2.551 ( -5.971 -0.000 -0.000) 5.971 2.551 ( -5.971 -0.000 -0.000) 5.971 2.677 ( -13.963 -0.000 -0.000) 13.963 2.715 ( -0.609 -0.000 -0.000) 0.609 2.743 ( 1.698 0.000 0.000) 1.698 2.743 ( 1.698 0.000 0.000) 1.698 2.974 ( -0.298 -0.000 -0.000) 0.298 2.974 ( -0.298 -0.000 -0.000) 0.298 2.983 ( 0.771 0.000 0.000) 0.771 3.227 ( 0.327 0.000 0.000) 0.327 3.270 ( -3.239 -0.000 -0.000) 3.239 3.270 ( -3.239 -0.000 -0.000) 3.239 3.291 ( -1.765 -0.000 -0.000) 1.765 3.442 ( 4.439 0.000 0.000) 4.439 3.557 ( 4.843 0.000 0.000) 4.843 3.783 ( 7.434 0.000 0.000) 7.434 3.914 ( -3.802 -0.000 -0.000) 3.802 3.914 ( -3.802 -0.000 -0.000) 3.802 3.972 ( 1.009 0.000 0.000) 1.009 4.034 ( 3.027 0.000 0.000) 3.027 4.034 ( 3.027 0.000 0.000) 3.027 4.133 ( -15.024 -0.000 -0.000) 15.024 4.258 ( 4.427 0.000 0.000) 4.427 4.258 ( 3.635 0.000 0.000) 3.635 4.258 ( 4.505 0.000 0.000) 4.505 4.302 ( 5.224 0.000 0.000) 5.224 4.504 ( 2.864 0.000 0.000) 2.864 4.504 ( 2.864 0.000 0.000) 2.864 4.698 ( -1.405 -0.000 -0.000) 1.405 4.761 ( 1.888 0.000 0.000) 1.888 5.158 ( 2.110 0.000 0.000) 2.110 5.158 ( 2.110 0.000 0.000) 2.110 5.332 ( -7.702 -0.000 -0.000) 7.702 5.623 ( 3.492 0.000 0.000) 3.492 5.685 ( -3.014 -0.000 -0.000) 3.014 5.685 ( -3.014 -0.000 -0.000) 3.014 5.817 ( -15.299 -0.000 -0.000) 15.299 6.259 ( 2.065 0.000 0.000) 2.065 6.259 ( 2.065 0.000 0.000) 2.065 6.371 ( -16.952 -0.000 -0.000) 16.952 6.514 ( 5.402 0.000 0.000) 5.402 6.581 ( -3.904 -0.000 -0.000) 3.904 6.682 ( -10.609 -0.000 -0.000) 10.609 6.682 ( -10.609 -0.000 -0.000) 10.609 6.914 ( -12.081 -0.000 -0.000) 12.081 7.069 ( 1.260 0.000 0.000) 1.260 7.149 ( 1.042 0.000 0.000) 1.042 7.149 ( 1.042 0.000 0.000) 1.042 7.271 ( 0.080 0.000 0.000) 0.080 7.271 ( 0.080 0.000 0.000) 0.080 7.371 ( 5.224 0.000 0.000) 5.224 7.453 ( -2.171 -0.000 -0.000) 2.171 7.621 ( 4.627 0.000 0.000) 4.627 7.621 ( 4.627 0.000 0.000) 4.627 7.753 ( 6.903 0.000 0.000) 6.903 7.755 ( 3.683 0.000 0.000) 3.683 8.197 ( 1.198 0.000 0.000) 1.198 8.220 ( -10.162 -0.000 -0.000) 10.162 8.220 ( -10.162 -0.000 -0.000) 10.162 8.305 ( 6.008 0.000 0.000) 6.008 8.405 ( 3.982 0.000 0.000) 3.982 8.578 ( -5.663 -0.000 -0.000) 5.663 8.768 ( 1.151 0.000 0.000) 1.151 8.768 ( 1.151 0.000 0.000) 1.151 8.945 ( -0.383 -0.000 -0.000) 0.383 8.974 ( 3.019 0.000 0.000) 3.019 8.974 ( 3.019 0.000 0.000) 3.019 9.377 ( -2.811 -0.000 -0.000) 2.811 9.672 ( 7.753 0.000 0.000) 7.753 9.693 ( 10.066 0.000 0.000) 10.066 10.506 ( -7.866 -0.000 -0.000) 7.866 10.668 ( -4.486 -0.000 -0.000) 4.486 10.668 ( -4.486 -0.000 -0.000) 4.486 11.340 ( 12.580 0.000 0.000) 12.580 12.257 ( -7.161 -0.000 -0.000) 7.161 12.257 ( -7.161 -0.000 -0.000) 7.161 12.422 ( -6.592 -0.000 -0.000) 6.592 13.036 ( 17.144 0.000 0.000) 17.144 13.036 ( 17.144 0.000 0.000) 17.144 13.600 ( 0.460 0.000 0.000) 0.460 13.662 ( 0.558 0.000 0.000) 0.558 13.662 ( 0.558 0.000 0.000) 0.558 13.840 ( 9.185 0.000 0.000) 9.185 14.146 ( -7.932 -0.000 -0.000) 7.932 14.757 ( -9.854 -0.000 -0.000) 9.854 15.000 ( 6.902 0.000 0.000) 6.902 15.752 ( -0.817 -0.000 -0.000) 0.817 15.752 ( -0.817 -0.000 -0.000) 0.817 15.762 ( -12.142 -0.000 -0.000) 12.142 16.294 ( -2.377 -0.000 -0.000) 2.377 16.294 ( -2.377 -0.000 -0.000) 2.377 16.335 ( 0.138 0.000 0.000) 0.138 16.644 ( 9.558 0.000 0.000) 9.558 17.021 ( 19.996 0.000 0.000) 19.996 17.076 ( 3.497 0.000 0.000) 3.497 17.076 ( 3.497 0.000 0.000) 3.497 17.674 ( 2.522 0.000 0.000) 2.522 18.046 ( -6.176 -0.000 -0.000) 6.176 18.145 ( -3.980 -0.000 -0.000) 3.980 18.145 ( -3.980 -0.000 -0.000) 3.980 18.554 ( -10.234 -0.000 -0.000) 10.234 18.724 ( 1.023 0.000 0.000) 1.023 18.724 ( 1.023 0.000 0.000) 1.023 18.727 ( 0.660 0.000 0.000) 0.660 19.428 ( 0.482 0.000 0.000) 0.482 19.498 ( 4.345 0.000 0.000) 4.345 19.758 ( -1.110 -0.000 -0.000) 1.110 19.758 ( -1.110 -0.000 -0.000) 1.110 19.845 ( -8.396 -0.000 -0.000) 8.396 20.353 ( 5.602 0.000 0.000) 5.602 ======================= Grid point 62 (11/16) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 18.775 -5.265 0.000) 19.499 1.164 ( 17.847 -14.940 0.000) 23.275 1.767 ( 6.720 4.173 0.000) 7.910 1.834 ( 3.617 1.345 0.000) 3.859 1.879 ( 10.119 -0.577 0.000) 10.136 1.941 ( 2.566 -3.798 0.000) 4.583 2.089 ( -6.808 0.677 -0.000) 6.842 2.123 ( -4.488 -3.172 -0.000) 5.496 2.232 ( -6.305 1.532 -0.000) 6.488 2.311 ( -11.682 7.051 -0.000) 13.645 2.434 ( -5.534 2.328 -0.000) 6.004 2.459 ( -1.337 -0.089 -0.000) 1.340 2.543 ( -3.994 -3.629 -0.000) 5.397 2.673 ( 1.395 4.664 -0.000) 4.868 2.767 ( 0.183 -0.862 0.000) 0.881 2.815 ( -1.496 -3.657 0.000) 3.951 2.887 ( -2.304 4.054 -0.000) 4.663 2.934 ( -0.740 2.290 -0.000) 2.407 3.054 ( 0.411 -4.413 0.000) 4.432 3.203 ( -3.207 -0.415 -0.000) 3.234 3.225 ( -3.382 -0.798 -0.000) 3.474 3.263 ( -1.961 -3.359 0.000) 3.889 3.303 ( -2.368 -6.733 0.000) 7.137 3.484 ( 5.047 3.635 0.000) 6.220 3.668 ( 5.096 4.650 0.000) 6.899 3.776 ( -4.607 3.649 -0.000) 5.878 3.821 ( 6.357 3.885 0.000) 7.450 3.928 ( -1.682 -0.495 -0.000) 1.754 3.959 ( 0.393 3.148 -0.000) 3.173 4.019 ( 1.966 -0.563 0.000) 2.045 4.056 ( 2.044 0.173 0.000) 2.052 4.150 ( 1.937 -5.034 0.000) 5.393 4.204 ( 2.990 6.901 -0.000) 7.521 4.290 ( 3.853 2.112 0.000) 4.394 4.403 ( 3.016 1.684 0.000) 3.454 4.429 ( 5.354 -5.709 0.000) 7.827 4.457 ( 4.674 3.361 0.000) 5.757 4.562 ( 5.348 -1.412 0.000) 5.532 4.702 ( -2.420 0.118 -0.000) 2.423 4.833 ( -5.648 -8.385 0.000) 10.110 5.091 ( -9.937 3.082 -0.000) 10.404 5.116 ( -9.802 -1.160 -0.000) 9.871 5.209 ( -3.837 -2.659 -0.000) 4.668 5.518 ( -5.890 4.241 -0.000) 7.258 5.660 ( 7.701 3.920 0.000) 8.641 5.757 ( 6.274 -1.284 0.000) 6.404 5.835 ( -2.367 -11.454 0.000) 11.696 6.053 ( -15.561 1.012 -0.000) 15.594 6.274 ( 1.520 1.083 0.000) 1.866 6.302 ( -3.528 -2.487 -0.000) 4.317 6.448 ( -7.242 3.515 -0.000) 8.050 6.509 ( -6.253 -0.433 -0.000) 6.268 6.569 ( -6.445 -3.159 -0.000) 7.177 6.648 ( -4.553 -8.722 0.000) 9.839 6.791 ( -1.749 1.581 -0.000) 2.358 7.046 ( 2.774 6.651 -0.000) 7.206 7.119 ( 0.943 2.392 -0.000) 2.571 7.141 ( -0.302 1.186 -0.000) 1.224 7.264 ( 0.864 3.975 -0.000) 4.067 7.301 ( 0.652 -1.689 0.000) 1.811 7.340 ( -1.726 2.265 -0.000) 2.847 7.460 ( -0.689 -1.723 0.000) 1.855 7.586 ( -3.908 3.570 -0.000) 5.293 7.647 ( -5.257 -1.084 -0.000) 5.368 7.812 ( -2.348 -3.632 0.000) 4.324 7.865 ( -4.959 -8.144 0.000) 9.535 8.073 ( 2.942 3.943 -0.000) 4.920 8.175 ( -0.251 -6.276 0.000) 6.281 8.253 ( 1.575 -2.902 0.000) 3.302 8.313 ( 0.215 -0.129 0.000) 0.250 8.533 ( -2.641 -1.176 -0.000) 2.891 8.581 ( 14.177 3.328 0.000) 14.563 8.667 ( -4.780 8.331 -0.000) 9.605 8.785 ( -1.674 -2.690 0.000) 3.169 8.893 ( -0.072 1.572 -0.000) 1.574 9.043 ( 5.441 -0.891 0.000) 5.513 9.087 ( 3.418 -3.624 0.000) 4.982 9.334 ( -6.425 -2.986 -0.000) 7.085 9.805 ( 10.527 1.943 0.000) 10.705 9.833 ( 10.856 3.814 0.000) 11.506 10.353 ( -2.473 7.474 -0.000) 7.873 10.614 ( -5.313 -2.809 -0.000) 6.010 10.638 ( -4.569 -4.010 -0.000) 6.080 11.515 ( 7.789 -1.297 0.000) 7.896 12.159 ( -4.041 1.108 -0.000) 4.190 12.161 ( -3.957 0.918 -0.000) 4.062 12.325 ( -6.404 -1.315 -0.000) 6.537 13.317 ( 15.022 -2.465 0.000) 15.223 13.324 ( 15.362 -3.321 0.000) 15.717 13.602 ( 0.611 0.781 -0.000) 0.992 13.655 ( -0.066 2.291 -0.000) 2.292 13.685 ( 1.208 -1.478 0.000) 1.909 13.989 ( -7.904 4.235 -0.000) 8.967 14.019 ( 7.722 -5.626 0.000) 9.555 14.575 ( -13.419 0.183 -0.000) 13.420 15.098 ( 10.076 4.638 0.000) 11.092 15.476 ( -1.554 10.834 -0.000) 10.944 15.697 ( -2.362 2.974 -0.000) 3.798 15.884 ( -7.255 -12.409 0.000) 14.374 16.229 ( -1.942 2.615 -0.000) 3.257 16.267 ( -1.589 -0.551 -0.000) 1.682 16.382 ( -0.071 -4.203 0.000) 4.204 16.722 ( 10.481 10.459 0.000) 14.807 17.056 ( 11.017 3.871 0.000) 11.678 17.135 ( 5.005 0.645 0.000) 5.046 17.493 ( 9.880 -16.279 0.000) 19.042 17.723 ( 2.086 -1.388 0.000) 2.506 17.956 ( -5.585 -1.161 -0.000) 5.705 18.066 ( -6.104 -0.006 -0.000) 6.104 18.073 ( -6.028 -0.651 -0.000) 6.063 18.369 ( -12.844 0.355 -0.000) 12.849 18.668 ( 2.883 6.123 -0.000) 6.767 18.729 ( 2.402 2.769 -0.000) 3.666 18.797 ( 2.147 -1.776 0.000) 2.786 19.448 ( 0.194 -1.783 0.000) 1.794 19.563 ( 3.105 -0.257 0.000) 3.115 19.694 ( -5.909 1.676 -0.000) 6.142 19.727 ( -1.562 1.277 -0.000) 2.017 19.750 ( -2.436 -0.850 -0.000) 2.580 20.428 ( 4.703 0.982 0.000) 4.804 ======================= Grid point 67 (12/16) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 5.269 5.269 -0.000) 7.451 1.529 ( 4.748 4.748 -0.000) 6.715 1.667 ( -1.170 -1.170 -0.000) 1.655 1.823 ( 2.371 2.371 -0.000) 3.353 1.946 ( -5.160 -5.160 -0.000) 7.298 2.011 ( -1.201 -1.201 -0.000) 1.699 2.016 ( -1.412 -1.412 -0.000) 1.997 2.086 ( -3.864 -3.864 -0.000) 5.465 2.133 ( -4.764 -4.764 -0.000) 6.738 2.263 ( -0.063 -0.063 -0.000) 0.089 2.337 ( -0.822 -0.822 -0.000) 1.162 2.476 ( -1.812 -1.812 0.000) 2.563 2.564 ( 6.179 6.179 -0.000) 8.738 2.673 ( 3.625 3.625 -0.000) 5.126 2.714 ( 3.072 3.072 -0.000) 4.344 2.797 ( -2.318 -2.318 -0.000) 3.278 2.858 ( -2.748 -2.748 -0.000) 3.886 2.923 ( -3.003 -3.003 -0.000) 4.247 3.097 ( -0.955 -0.955 -0.000) 1.350 3.180 ( -1.593 -1.593 -0.000) 2.253 3.194 ( -3.658 -3.658 -0.000) 5.173 3.267 ( -1.918 -1.918 -0.000) 2.713 3.417 ( -1.622 -1.622 -0.000) 2.294 3.495 ( -0.613 -0.613 -0.000) 0.867 3.500 ( 0.001 0.001 -0.000) 0.001 3.814 ( 3.840 3.840 -0.000) 5.430 3.881 ( -0.064 -0.064 0.000) 0.090 3.891 ( 7.305 7.305 -0.000) 10.332 3.942 ( 5.030 5.030 -0.000) 7.114 4.008 ( 4.721 4.721 -0.000) 6.677 4.074 ( -0.079 -0.079 -0.000) 0.112 4.139 ( 5.178 5.178 -0.000) 7.323 4.283 ( 0.074 0.074 -0.000) 0.105 4.294 ( 1.875 1.875 -0.000) 2.652 4.367 ( 1.976 1.976 -0.000) 2.795 4.511 ( 2.536 2.536 -0.000) 3.587 4.535 ( 2.643 2.643 -0.000) 3.738 4.628 ( -1.695 -1.695 -0.000) 2.397 4.685 ( -1.282 -1.282 -0.000) 1.813 4.832 ( -4.899 -4.899 -0.000) 6.928 4.948 ( -3.509 -3.509 -0.000) 4.963 4.996 ( -8.719 -8.719 -0.000) 12.330 5.254 ( -3.761 -3.761 -0.000) 5.319 5.425 ( -4.296 -4.296 -0.000) 6.076 5.698 ( 6.188 6.188 -0.000) 8.752 5.822 ( 3.191 3.191 -0.000) 4.513 5.913 ( -8.324 -8.324 -0.000) 11.772 5.938 ( -4.771 -4.771 -0.000) 6.747 6.267 ( -1.791 -1.791 -0.000) 2.533 6.279 ( 1.292 1.292 -0.000) 1.827 6.364 ( -2.580 -2.580 -0.000) 3.649 6.498 ( -2.897 -2.897 -0.000) 4.096 6.508 ( -7.084 -7.084 0.000) 10.018 6.681 ( -8.829 -8.829 -0.000) 12.487 6.795 ( 3.268 3.268 -0.000) 4.622 6.995 ( 6.878 6.878 -0.000) 9.727 7.091 ( 0.926 0.926 -0.000) 1.309 7.139 ( 0.448 0.448 -0.000) 0.634 7.208 ( 2.954 2.954 -0.000) 4.177 7.341 ( -3.965 -3.965 -0.000) 5.608 7.382 ( 0.066 0.066 -0.000) 0.093 7.418 ( -4.251 -4.251 -0.000) 6.012 7.462 ( -4.057 -4.057 -0.000) 5.738 7.619 ( -1.120 -1.120 -0.000) 1.584 7.791 ( -0.870 -0.870 -0.000) 1.230 7.874 ( -6.781 -6.781 -0.000) 9.590 8.138 ( 4.725 4.725 -0.000) 6.682 8.194 ( 2.827 2.827 0.000) 3.998 8.306 ( -3.013 -3.013 -0.000) 4.261 8.419 ( -1.049 -1.049 -0.000) 1.484 8.457 ( 0.022 0.022 -0.000) 0.031 8.534 ( -3.430 -3.430 -0.000) 4.851 8.668 ( 8.115 8.115 -0.000) 11.476 8.799 ( -1.927 -1.927 -0.000) 2.725 8.873 ( 1.768 1.768 -0.000) 2.500 9.106 ( 1.994 1.994 -0.000) 2.819 9.153 ( 2.865 2.865 -0.000) 4.051 9.293 ( -7.600 -7.600 -0.000) 10.748 9.877 ( 8.231 8.231 -0.000) 11.640 9.891 ( 7.031 7.031 -0.000) 9.943 10.268 ( 3.335 3.335 -0.000) 4.716 10.595 ( -4.552 -4.552 -0.000) 6.438 10.634 ( -3.752 -3.752 -0.000) 5.306 11.588 ( 2.175 2.175 -0.000) 3.076 12.116 ( -0.922 -0.922 -0.000) 1.303 12.122 ( -0.852 -0.852 -0.000) 1.205 12.286 ( -4.185 -4.185 -0.000) 5.919 13.476 ( 5.064 5.064 -0.000) 7.161 13.527 ( 6.200 6.200 -0.000) 8.768 13.583 ( 0.802 0.802 0.000) 1.134 13.603 ( 0.457 0.457 -0.000) 0.647 13.744 ( 0.213 0.213 -0.000) 0.301 13.837 ( -0.418 -0.418 -0.000) 0.591 14.169 ( -0.605 -0.605 -0.000) 0.856 14.421 ( -7.012 -7.012 -0.000) 9.916 15.144 ( 9.384 9.384 -0.000) 13.271 15.382 ( 4.434 4.434 -0.000) 6.271 15.646 ( 0.175 0.175 -0.000) 0.247 15.921 ( -9.470 -9.470 -0.000) 13.393 16.190 ( 0.146 0.146 -0.000) 0.206 16.260 ( -0.768 -0.768 -0.000) 1.086 16.419 ( -2.369 -2.369 -0.000) 3.351 16.711 ( 11.576 11.576 -0.000) 16.371 17.115 ( 5.163 5.163 -0.000) 7.301 17.196 ( 3.910 3.910 -0.000) 5.529 17.691 ( -1.914 -1.914 -0.000) 2.707 17.833 ( -0.170 -0.170 -0.000) 0.240 17.944 ( -3.340 -3.340 -0.000) 4.723 17.958 ( -5.762 -5.762 0.000) 8.148 18.002 ( -3.239 -3.239 -0.000) 4.581 18.242 ( -6.641 -6.641 -0.000) 9.392 18.643 ( 5.441 5.441 -0.000) 7.695 18.723 ( 3.527 3.527 -0.000) 4.988 18.829 ( 0.932 0.932 -0.000) 1.318 19.475 ( -0.730 -0.730 -0.000) 1.032 19.564 ( -1.569 -1.569 -0.000) 2.218 19.651 ( -0.200 -0.200 -0.000) 0.283 19.695 ( -0.113 -0.113 0.000) 0.160 19.740 ( -1.279 -1.279 -0.000) 1.809 20.457 ( 2.896 2.896 -0.000) 4.096 ======================= Grid point 69 (13/16) ======================= q-point: (-0.33 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 13.846 -6.040 6.040) 16.269 1.438 ( 13.202 -5.862 5.862) 15.589 1.732 ( -4.684 5.105 -5.105) 8.606 1.804 ( 2.198 4.115 -4.115) 6.220 1.884 ( -8.062 5.823 -5.823) 11.524 1.998 ( -0.541 -0.585 0.585) 0.989 2.004 ( -0.546 -3.430 3.430) 4.881 2.070 ( -6.105 -1.989 1.989) 6.722 2.104 ( -9.439 -0.708 0.708) 9.492 2.260 ( 4.171 -5.161 5.161) 8.406 2.392 ( -3.889 -0.771 0.771) 4.039 2.402 ( -5.263 -0.867 0.867) 5.404 2.632 ( 11.919 1.073 -1.073) 12.015 2.653 ( 1.836 3.503 -3.503) 5.283 2.777 ( -1.227 3.673 -3.673) 5.338 2.790 ( -1.710 -2.778 2.778) 4.285 2.822 ( -3.971 -1.158 1.158) 4.296 2.857 ( -2.569 3.219 -3.219) 5.227 3.131 ( -0.158 -4.648 4.648) 6.576 3.163 ( -3.431 -2.714 2.714) 5.148 3.198 ( -2.622 -1.985 1.985) 3.841 3.248 ( -2.203 -3.371 3.371) 5.251 3.314 ( -3.532 -4.651 4.651) 7.465 3.510 ( -4.472 1.712 -1.712) 5.086 3.610 ( 5.399 4.687 -4.687) 8.549 3.741 ( 3.261 6.576 -6.576) 9.855 3.909 ( 6.666 2.774 -2.774) 7.735 3.940 ( 7.484 1.991 -1.991) 7.997 3.995 ( 3.049 6.732 -6.732) 9.997 4.006 ( 3.855 3.976 -3.976) 6.817 4.133 ( 2.568 -2.461 2.461) 4.325 4.171 ( 4.540 -0.683 0.683) 4.641 4.283 ( 1.065 1.268 -1.268) 2.086 4.393 ( 0.440 0.918 -0.918) 1.370 4.398 ( 6.367 0.001 -0.001) 6.367 4.495 ( 2.868 -2.065 2.065) 4.094 4.518 ( 1.132 2.299 -2.299) 3.443 4.597 ( 4.281 -1.021 1.021) 4.518 4.620 ( -3.814 2.680 -2.680) 5.377 4.792 ( -5.445 -3.084 3.084) 6.976 4.920 ( -10.330 -1.214 1.214) 10.471 4.936 ( -10.543 -0.466 0.466) 10.564 5.237 ( -1.016 -7.493 7.493) 10.646 5.386 ( -9.823 -1.330 1.330) 10.002 5.805 ( 6.235 -0.345 0.345) 6.254 5.843 ( -11.451 -4.982 4.982) 13.445 5.851 ( 4.907 1.059 -1.059) 5.131 5.867 ( -1.056 -2.588 2.588) 3.809 6.274 ( -0.868 0.349 -0.349) 0.999 6.282 ( -0.247 -0.093 0.093) 0.280 6.324 ( -5.350 1.041 -1.041) 5.549 6.453 ( -3.058 -4.909 4.909) 7.586 6.531 ( -8.350 -4.449 4.449) 10.455 6.550 ( -8.021 -4.327 4.327) 10.089 6.831 ( 4.775 0.382 -0.382) 4.805 7.072 ( 3.675 3.200 -3.200) 5.830 7.097 ( -0.181 2.526 -2.526) 3.577 7.113 ( -0.341 1.723 -1.723) 2.461 7.235 ( 0.067 1.789 -1.789) 2.532 7.242 ( 0.555 3.602 -3.602) 5.125 7.307 ( -6.996 3.980 -3.980) 8.979 7.421 ( -0.062 -7.118 7.118) 10.067 7.521 ( -3.785 -1.359 1.359) 4.245 7.612 ( -9.997 -5.637 5.637) 12.787 7.792 ( -2.373 -1.119 1.119) 2.853 7.798 ( -4.459 -2.532 2.532) 5.719 8.178 ( 7.353 -0.053 0.053) 7.353 8.213 ( 4.177 -0.250 0.250) 4.192 8.304 ( 1.475 2.149 -2.149) 3.378 8.361 ( 2.955 -6.110 6.110) 9.131 8.498 ( -2.799 -0.174 0.174) 2.810 8.511 ( -6.835 3.607 -3.607) 8.528 8.780 ( -1.624 -3.717 3.717) 5.501 8.788 ( 10.804 3.581 -3.581) 11.933 8.865 ( -4.179 -0.662 0.662) 4.283 9.106 ( 4.668 0.739 -0.739) 4.784 9.163 ( 3.196 -0.937 0.937) 3.460 9.227 ( -4.485 2.284 -2.284) 5.527 9.943 ( 9.911 3.899 -3.899) 11.341 9.953 ( 9.033 4.759 -4.759) 11.265 10.351 ( 1.589 0.097 -0.097) 1.595 10.477 ( -6.393 1.296 -1.296) 6.651 10.636 ( -4.083 -4.681 4.681) 7.777 11.608 ( 3.630 0.108 -0.108) 3.633 12.083 ( -2.135 1.114 -1.114) 2.653 12.155 ( -0.903 -2.196 2.196) 3.235 12.230 ( -5.748 -0.711 0.711) 5.835 13.524 ( 9.599 -0.362 0.362) 9.613 13.542 ( 9.759 -1.009 1.009) 9.863 13.604 ( 0.557 0.767 -0.767) 1.219 13.651 ( 0.982 2.842 -2.842) 4.138 13.710 ( 3.369 -0.587 0.587) 3.470 13.851 ( -5.768 4.129 -4.129) 8.208 14.158 ( 4.793 -5.358 5.358) 8.965 14.369 ( -12.657 0.159 -0.159) 12.659 15.220 ( 11.075 6.252 -6.252) 14.171 15.459 ( 3.159 2.623 -2.623) 4.872 15.578 ( -3.129 4.904 -4.904) 7.609 15.864 ( -7.867 -8.274 8.274) 14.100 16.215 ( -0.386 -0.158 0.158) 0.446 16.243 ( -1.389 -0.082 0.082) 1.394 16.395 ( -1.588 -2.822 2.822) 4.296 16.855 ( 12.356 6.836 -6.836) 15.688 16.979 ( 6.991 11.183 -11.183) 17.292 17.439 ( 5.593 -9.926 9.926) 15.111 17.647 ( 4.678 -4.402 4.402) 7.788 17.746 ( 0.755 -0.850 0.850) 1.420 17.902 ( -10.192 3.253 -3.253) 11.181 17.912 ( -2.300 -2.758 2.758) 4.528 18.039 ( -4.136 -4.620 4.620) 7.732 18.172 ( -12.384 -1.212 1.212) 12.502 18.704 ( 5.252 3.316 -3.316) 7.041 18.744 ( 2.974 3.639 -3.639) 5.944 18.822 ( 2.598 1.305 -1.305) 3.186 19.469 ( 0.435 -2.208 2.208) 3.153 19.548 ( -4.478 0.720 -0.720) 4.593 19.654 ( 0.935 -1.103 1.103) 1.819 19.702 ( -1.867 0.418 -0.418) 1.958 19.720 ( -1.364 -0.366 0.366) 1.459 20.482 ( 3.693 1.702 -1.702) 4.409 ======================= Grid point 110 (14/16) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 17.188 0.000 0.000) 17.188 1.327 ( 17.188 0.000 0.000) 17.188 1.860 ( -5.126 -0.000 -0.000) 5.126 1.894 ( 1.867 0.000 0.000) 1.867 1.894 ( 1.867 0.000 0.000) 1.867 2.005 ( 0.769 0.000 0.000) 0.769 2.005 ( -5.250 -0.000 -0.000) 5.250 2.005 ( -5.250 -0.000 -0.000) 5.250 2.099 ( -15.803 -0.000 -0.000) 15.803 2.177 ( 1.161 0.000 0.000) 1.161 2.372 ( -5.935 -0.000 -0.000) 5.935 2.372 ( -5.935 -0.000 -0.000) 5.935 2.652 ( 14.268 0.000 0.000) 14.268 2.704 ( -2.578 -0.000 -0.000) 2.578 2.734 ( -3.099 -0.000 -0.000) 3.099 2.734 ( -3.099 -0.000 -0.000) 3.099 2.939 ( -0.910 -0.000 -0.000) 0.910 2.939 ( -0.910 -0.000 -0.000) 0.910 2.997 ( 0.813 0.000 0.000) 0.813 3.165 ( -3.302 -0.000 -0.000) 3.302 3.171 ( -2.693 -0.000 -0.000) 2.693 3.171 ( -2.693 -0.000 -0.000) 2.693 3.202 ( -3.340 -0.000 -0.000) 3.340 3.535 ( -4.746 -0.000 -0.000) 4.746 3.754 ( 3.286 0.000 0.000) 3.286 3.885 ( 12.444 0.000 0.000) 12.444 3.936 ( 5.067 0.000 0.000) 5.067 3.936 ( 5.067 0.000 0.000) 5.067 4.026 ( 7.469 0.000 0.000) 7.469 4.109 ( 6.623 0.000 0.000) 6.623 4.133 ( 2.894 0.000 0.000) 2.894 4.133 ( 2.894 0.000 0.000) 2.894 4.372 ( 2.855 0.000 0.000) 2.855 4.372 ( 2.855 0.000 0.000) 2.855 4.404 ( 2.007 0.000 0.000) 2.007 4.468 ( 6.536 0.000 0.000) 6.536 4.552 ( -7.555 -0.000 -0.000) 7.555 4.583 ( 2.554 0.000 0.000) 2.554 4.583 ( 2.554 0.000 0.000) 2.554 4.724 ( -4.901 -0.000 -0.000) 4.901 4.927 ( -13.543 -0.000 -0.000) 13.543 4.927 ( -13.543 -0.000 -0.000) 13.543 5.110 ( -4.095 -0.000 -0.000) 4.095 5.364 ( -14.427 -0.000 -0.000) 14.427 5.763 ( -17.676 -0.000 -0.000) 17.676 5.827 ( 8.625 0.000 0.000) 8.625 5.827 ( 8.625 0.000 0.000) 8.625 5.863 ( 7.430 0.000 0.000) 7.430 6.293 ( 0.874 0.000 0.000) 0.874 6.293 ( 0.874 0.000 0.000) 0.874 6.382 ( -8.337 -0.000 -0.000) 8.337 6.382 ( -8.337 -0.000 -0.000) 8.337 6.410 ( -8.467 -0.000 -0.000) 8.467 6.438 ( -6.334 -0.000 -0.000) 6.334 6.845 ( 5.300 0.000 0.000) 5.300 7.106 ( -1.019 -0.000 -0.000) 1.019 7.127 ( -3.058 -0.000 -0.000) 3.058 7.127 ( -3.058 -0.000 -0.000) 3.058 7.291 ( 0.636 0.000 0.000) 0.636 7.291 ( 0.636 0.000 0.000) 0.636 7.349 ( -4.245 -0.000 -0.000) 4.245 7.403 ( -5.787 -0.000 -0.000) 5.787 7.468 ( -11.891 -0.000 -0.000) 11.891 7.468 ( -11.891 -0.000 -0.000) 11.891 7.766 ( 0.861 0.000 0.000) 0.861 7.777 ( 0.141 0.000 0.000) 0.141 8.190 ( 8.404 0.000 0.000) 8.404 8.190 ( 8.404 0.000 0.000) 8.404 8.264 ( 4.220 0.000 0.000) 4.220 8.319 ( 1.248 0.000 0.000) 1.248 8.508 ( -1.012 -0.000 -0.000) 1.012 8.705 ( -5.099 -0.000 -0.000) 5.099 8.705 ( -5.099 -0.000 -0.000) 5.099 8.747 ( -10.669 -0.000 -0.000) 10.669 8.866 ( 14.751 0.000 0.000) 14.751 9.125 ( 5.596 0.000 0.000) 5.596 9.125 ( 5.596 0.000 0.000) 5.596 9.267 ( -2.362 -0.000 -0.000) 2.362 10.003 ( 11.962 0.000 0.000) 11.962 10.035 ( 10.229 0.000 0.000) 10.229 10.413 ( -0.359 -0.000 -0.000) 0.359 10.501 ( -5.667 -0.000 -0.000) 5.667 10.501 ( -5.667 -0.000 -0.000) 5.667 11.611 ( 5.195 0.000 0.000) 5.195 12.114 ( -2.644 -0.000 -0.000) 2.644 12.114 ( -2.644 -0.000 -0.000) 2.644 12.202 ( -6.985 -0.000 -0.000) 6.985 13.523 ( 11.681 0.000 0.000) 11.681 13.523 ( 11.681 0.000 0.000) 11.681 13.620 ( 0.585 0.000 0.000) 0.585 13.700 ( 3.549 0.000 0.000) 3.549 13.700 ( 3.549 0.000 0.000) 3.549 13.922 ( -5.227 -0.000 -0.000) 5.227 14.070 ( 4.864 0.000 0.000) 4.864 14.372 ( -12.937 -0.000 -0.000) 12.937 15.319 ( 12.925 0.000 0.000) 12.925 15.565 ( -2.300 -0.000 -0.000) 2.300 15.656 ( -5.313 -0.000 -0.000) 5.313 15.656 ( -5.313 -0.000 -0.000) 5.313 16.248 ( -0.283 -0.000 -0.000) 0.283 16.248 ( -0.283 -0.000 -0.000) 0.283 16.317 ( -1.984 -0.000 -0.000) 1.984 17.014 ( 14.192 0.000 0.000) 14.192 17.228 ( 6.128 0.000 0.000) 6.128 17.228 ( 6.128 0.000 0.000) 6.128 17.516 ( 11.684 0.000 0.000) 11.684 17.737 ( 0.793 0.000 0.000) 0.793 17.865 ( -4.341 -0.000 -0.000) 4.341 17.958 ( -7.619 -0.000 -0.000) 7.619 17.958 ( -7.619 -0.000 -0.000) 7.619 18.146 ( -15.758 -0.000 -0.000) 15.758 18.793 ( 3.645 0.000 0.000) 3.645 18.803 ( 3.728 0.000 0.000) 3.728 18.803 ( 3.728 0.000 0.000) 3.728 19.431 ( -0.205 -0.000 -0.000) 0.205 19.565 ( -5.846 -0.000 -0.000) 5.846 19.637 ( 0.744 0.000 0.000) 0.744 19.709 ( -1.919 -0.000 -0.000) 1.919 19.709 ( -1.919 -0.000 -0.000) 1.919 20.511 ( 4.439 0.000 0.000) 4.439 ======================= Grid point 115 (15/16) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 6.054 6.054 -0.000) 8.562 1.615 ( -0.327 -0.327 -0.000) 0.463 1.638 ( -1.514 -1.514 0.000) 2.141 1.901 ( 2.430 2.430 -0.000) 3.436 1.911 ( 2.924 2.924 -0.000) 4.135 1.952 ( -2.163 -2.163 -0.000) 3.058 1.968 ( -1.448 -1.448 0.000) 2.048 1.971 ( -2.221 -2.221 -0.000) 3.141 2.004 ( -2.532 -2.532 -0.000) 3.581 2.250 ( -0.613 -0.613 -0.000) 0.867 2.283 ( -2.539 -2.539 -0.000) 3.590 2.332 ( -5.520 -5.520 -0.000) 7.806 2.679 ( -0.921 -0.921 -0.000) 1.302 2.696 ( -2.869 -2.869 -0.000) 4.057 2.706 ( -4.028 -4.028 -0.000) 5.696 2.823 ( 5.144 5.144 0.000) 7.274 2.845 ( 5.264 5.264 -0.000) 7.444 2.930 ( 0.893 0.893 -0.000) 1.263 3.057 ( -1.508 -1.508 -0.000) 2.132 3.113 ( -0.601 -0.601 -0.000) 0.851 3.136 ( -1.937 -1.937 -0.000) 2.740 3.179 ( -3.167 -3.167 -0.000) 4.479 3.191 ( -7.353 -7.353 -0.000) 10.399 3.466 ( -1.185 -1.185 -0.000) 1.676 3.787 ( 12.471 12.471 -0.000) 17.636 3.952 ( 5.618 5.618 -0.000) 7.946 3.996 ( 5.504 5.504 -0.000) 7.784 4.071 ( 3.967 3.967 -0.000) 5.610 4.088 ( 4.288 4.288 -0.000) 6.064 4.104 ( 3.502 3.502 0.000) 4.953 4.129 ( 2.670 2.670 -0.000) 3.776 4.264 ( -0.463 -0.463 -0.000) 0.655 4.294 ( 0.018 0.018 0.000) 0.025 4.351 ( 3.714 3.714 -0.000) 5.253 4.490 ( 0.723 0.723 0.000) 1.023 4.514 ( -5.508 -5.508 -0.000) 7.790 4.519 ( 1.250 1.250 -0.000) 1.768 4.606 ( 3.201 3.201 -0.000) 4.527 4.640 ( -1.519 -1.519 -0.000) 2.149 4.696 ( -3.758 -3.758 -0.000) 5.314 4.757 ( -5.596 -5.596 -0.000) 7.914 4.778 ( -6.731 -6.731 -0.000) 9.519 5.124 ( -4.320 -4.320 -0.000) 6.109 5.209 ( -8.390 -8.390 0.000) 11.865 5.615 ( -9.079 -9.079 -0.000) 12.840 5.893 ( 5.400 5.400 -0.000) 7.636 5.919 ( 2.465 2.465 -0.000) 3.487 5.927 ( 2.992 2.992 -0.000) 4.231 6.261 ( -0.087 -0.087 -0.000) 0.124 6.294 ( -0.942 -0.942 -0.000) 1.332 6.307 ( 1.163 1.163 -0.000) 1.644 6.321 ( -4.243 -4.243 -0.000) 6.001 6.363 ( -6.132 -6.132 -0.000) 8.672 6.421 ( -5.859 -5.859 -0.000) 8.286 6.907 ( 3.978 3.978 -0.000) 5.626 7.062 ( -2.969 -2.969 -0.000) 4.199 7.079 ( -2.050 -2.050 -0.000) 2.899 7.106 ( -3.589 -3.589 -0.000) 5.075 7.241 ( -0.958 -0.958 -0.000) 1.354 7.297 ( 2.136 2.136 -0.000) 3.020 7.315 ( -4.333 -4.333 -0.000) 6.128 7.337 ( -0.091 -0.091 0.000) 0.129 7.347 ( -2.717 -2.717 0.000) 3.842 7.436 ( -8.667 -8.667 -0.000) 12.257 7.777 ( 0.563 0.563 -0.000) 0.796 7.782 ( 0.146 0.146 -0.000) 0.207 8.279 ( 4.563 4.563 0.000) 6.453 8.285 ( 3.314 3.314 -0.000) 4.686 8.329 ( 4.144 4.144 -0.000) 5.861 8.398 ( 0.180 0.180 -0.000) 0.254 8.479 ( -0.516 -0.936 0.000) 1.068 8.479 ( 0.947 1.367 -0.000) 1.663 8.656 ( -4.444 -4.444 0.000) 6.285 8.746 ( -8.898 -8.898 -0.000) 12.583 8.986 ( 8.269 8.269 -0.000) 11.695 9.179 ( 2.394 2.394 -0.000) 3.385 9.199 ( 0.808 0.808 0.000) 1.143 9.221 ( 1.129 1.129 -0.000) 1.596 10.111 ( 6.380 6.380 0.000) 9.022 10.111 ( 6.453 6.453 -0.000) 9.126 10.364 ( 2.399 2.399 -0.000) 3.392 10.458 ( -3.735 -3.735 -0.000) 5.282 10.490 ( -4.962 -4.962 -0.000) 7.017 11.653 ( 1.768 1.768 -0.000) 2.501 12.089 ( -0.734 -0.734 -0.000) 1.038 12.093 ( -0.919 -0.919 -0.000) 1.299 12.148 ( -4.168 -4.168 -0.000) 5.894 13.607 ( 2.175 2.175 0.000) 3.076 13.613 ( 0.941 0.941 -0.000) 1.331 13.619 ( 0.530 0.530 -0.000) 0.750 13.740 ( 6.758 6.758 -0.000) 9.557 13.789 ( 3.100 3.100 -0.000) 4.384 13.840 ( 0.629 0.629 -0.000) 0.890 14.149 ( -0.616 -0.616 -0.000) 0.871 14.227 ( -5.264 -5.264 -0.000) 7.445 15.431 ( 8.564 8.564 -0.000) 12.112 15.500 ( 2.770 2.770 -0.000) 3.917 15.601 ( -2.854 -2.854 -0.000) 4.036 15.657 ( -7.069 -7.069 -0.000) 9.996 16.220 ( 1.624 1.624 -0.000) 2.297 16.248 ( 0.029 0.029 -0.000) 0.042 16.324 ( -3.599 -3.599 -0.000) 5.089 17.093 ( 12.815 12.815 -0.000) 18.124 17.277 ( 4.851 4.851 -0.000) 6.861 17.319 ( 3.157 3.157 -0.000) 4.465 17.661 ( 0.077 0.077 -0.000) 0.109 17.805 ( -1.248 -1.247 -0.000) 1.764 17.806 ( -3.416 -3.416 0.000) 4.831 17.849 ( -2.718 -2.718 -0.000) 3.844 17.882 ( -4.210 -4.210 0.000) 5.953 17.991 ( -9.360 -9.360 -0.000) 13.238 18.802 ( 4.449 4.449 -0.000) 6.291 18.831 ( 2.941 2.941 -0.000) 4.159 18.858 ( 0.984 0.984 -0.000) 1.392 19.447 ( -1.055 -1.055 -0.000) 1.492 19.484 ( -3.074 -3.074 0.000) 4.347 19.661 ( 0.579 0.579 -0.000) 0.819 19.683 ( -0.582 -0.582 -0.000) 0.823 19.694 ( -1.398 -1.398 -0.000) 1.977 20.547 ( 2.487 2.487 -0.000) 3.517 ======================= Grid point 163 (16/16) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -0.000 -0.000 0.000) 0.000 1.593 ( -0.000 -0.000 0.000) 0.000 1.593 ( -0.000 -0.000 0.000) 0.000 1.932 ( -0.000 -0.000 0.000) 0.000 1.932 ( -0.000 -0.000 0.000) 0.000 1.932 ( -0.000 -0.000 0.000) 0.000 1.973 ( -0.000 -0.000 0.000) 0.000 1.973 ( -0.000 -0.000 0.000) 0.000 1.973 ( -0.000 -0.000 0.000) 0.000 2.236 ( -0.000 -0.000 0.000) 0.000 2.236 ( -0.000 -0.000 0.000) 0.000 2.236 ( -0.000 -0.000 0.000) 0.000 2.642 ( -0.000 -0.000 0.000) 0.000 2.642 ( -0.000 -0.000 0.000) 0.000 2.642 ( -0.000 -0.000 0.000) 0.000 2.945 ( -0.000 -0.000 0.000) 0.000 2.945 ( -0.000 -0.000 0.000) 0.000 2.945 ( -0.000 -0.000 0.000) 0.000 3.015 ( 0.000 0.000 -0.000) 0.000 3.015 ( -0.000 -0.000 0.000) 0.000 3.120 ( -0.000 -0.000 0.000) 0.000 3.120 ( -0.000 -0.000 0.000) 0.000 3.120 ( -0.000 -0.000 0.000) 0.000 3.445 ( -0.000 -0.000 0.000) 0.000 4.108 ( -0.000 -0.000 0.000) 0.000 4.108 ( -0.000 -0.000 0.000) 0.000 4.108 ( -0.000 -0.000 0.000) 0.000 4.143 ( 0.000 0.000 -0.000) 0.000 4.143 ( 0.000 0.000 -0.000) 0.000 4.143 ( -0.000 -0.000 0.000) 0.000 4.201 ( -0.000 -0.000 0.000) 0.000 4.201 ( -0.000 -0.000 0.000) 0.000 4.216 ( -0.000 -0.000 0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.407 ( -0.000 -0.000 0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.621 ( -0.000 -0.000 0.000) 0.000 4.621 ( -0.000 -0.000 0.000) 0.000 4.621 ( -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 5.044 ( -0.000 -0.000 0.000) 0.000 5.044 ( -0.000 -0.000 0.000) 0.000 5.461 ( -0.000 -0.000 0.000) 0.000 5.975 ( -0.000 -0.000 0.000) 0.000 5.975 ( -0.000 -0.000 0.000) 0.000 5.975 ( -0.000 -0.000 0.000) 0.000 6.237 ( -0.000 -0.000 0.000) 0.000 6.237 ( -0.000 -0.000 0.000) 0.000 6.237 ( -0.000 -0.000 0.000) 0.000 6.342 ( -0.000 -0.000 0.000) 0.000 6.342 ( -0.000 -0.000 0.000) 0.000 6.342 ( -0.000 -0.000 0.000) 0.000 6.996 ( -0.000 -0.000 0.000) 0.000 7.002 ( -0.000 -0.000 0.000) 0.000 7.002 ( -0.000 -0.000 0.000) 0.000 7.002 ( -0.000 -0.000 0.000) 0.000 7.241 ( -0.000 -0.000 0.000) 0.000 7.241 ( -0.000 -0.000 0.000) 0.000 7.241 ( -0.000 -0.000 0.000) 0.000 7.341 ( -0.000 -0.000 0.000) 0.000 7.341 ( -0.000 -0.000 0.000) 0.000 7.341 ( -0.000 -0.000 0.000) 0.000 7.787 ( -0.000 -0.000 0.000) 0.000 7.787 ( -0.000 -0.000 0.000) 0.000 8.371 ( -0.000 -0.000 0.000) 0.000 8.371 ( -0.000 -0.000 0.000) 0.000 8.469 ( 0.000 0.000 0.000) 0.000 8.469 ( -0.000 -0.000 0.000) 0.000 8.469 ( -0.000 -0.000 0.000) 0.000 8.502 ( 0.000 0.000 -0.000) 0.000 8.502 ( -0.000 -0.000 0.000) 0.000 8.502 ( -0.000 -0.000 0.000) 0.000 9.131 ( -0.000 -0.000 0.000) 0.000 9.224 ( 0.000 0.000 -0.000) 0.000 9.224 ( -0.000 -0.000 0.000) 0.000 9.224 ( -0.000 -0.000 0.000) 0.000 10.220 ( -0.000 -0.000 0.000) 0.000 10.220 ( -0.000 -0.000 0.000) 0.000 10.398 ( -0.000 -0.000 0.000) 0.000 10.398 ( -0.000 -0.000 0.000) 0.000 10.398 ( -0.000 -0.000 0.000) 0.000 11.681 ( -0.000 -0.000 0.000) 0.000 12.077 ( -0.000 -0.000 0.000) 0.000 12.077 ( -0.000 -0.000 0.000) 0.000 12.077 ( -0.000 -0.000 0.000) 0.000 13.629 ( -0.000 -0.000 0.000) 0.000 13.629 ( -0.000 -0.000 0.000) 0.000 13.629 ( -0.000 -0.000 0.000) 0.000 13.857 ( -0.000 -0.000 0.000) 0.000 13.857 ( -0.000 -0.000 0.000) 0.000 13.857 ( -0.000 -0.000 0.000) 0.000 14.138 ( -0.000 -0.000 0.000) 0.000 14.138 ( -0.000 -0.000 0.000) 0.000 15.541 ( -0.000 -0.000 0.000) 0.000 15.541 ( -0.000 -0.000 0.000) 0.000 15.541 ( -0.000 -0.000 0.000) 0.000 15.582 ( -0.000 -0.000 0.000) 0.000 16.252 ( 0.000 0.000 0.000) 0.000 16.252 ( -0.000 -0.000 0.000) 0.000 16.252 ( -0.000 -0.000 0.000) 0.000 17.363 ( 0.000 0.000 -0.000) 0.000 17.363 ( -0.000 -0.000 0.000) 0.000 17.363 ( -0.000 -0.000 0.000) 0.000 17.673 ( -0.000 -0.000 0.000) 0.000 17.767 ( -0.000 -0.000 0.000) 0.000 17.767 ( -0.000 -0.000 0.000) 0.000 17.796 ( -0.000 -0.000 0.000) 0.000 17.796 ( -0.000 -0.000 0.000) 0.000 17.796 ( -0.000 -0.000 0.000) 0.000 18.877 ( -0.000 -0.000 0.000) 0.000 18.877 ( -0.000 -0.000 0.000) 0.000 18.877 ( -0.000 -0.000 0.000) 0.000 19.426 ( -0.000 -0.000 0.000) 0.000 19.426 ( -0.000 -0.000 0.000) 0.000 19.671 ( -0.000 -0.000 0.000) 0.000 19.671 ( -0.000 -0.000 0.000) 0.000 19.671 ( -0.000 -0.000 0.000) 0.000 20.587 ( -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 3/25920 10.0 795.098 795.098 795.098 -0.000 0.000 0.000 3/25920 20.0 127.621 127.621 127.621 -0.000 0.000 0.000 3/25920 30.0 42.550 42.550 42.550 -0.000 0.000 0.000 3/25920 40.0 21.545 21.545 21.545 -0.000 0.000 0.000 3/25920 50.0 13.558 13.558 13.558 -0.000 0.000 0.000 3/25920 60.0 9.638 9.638 9.638 -0.000 0.000 0.000 3/25920 70.0 7.389 7.389 7.389 -0.000 0.000 0.000 3/25920 80.0 5.960 5.960 5.960 -0.000 0.000 0.000 3/25920 90.0 4.983 4.983 4.983 -0.000 0.000 0.000 3/25920 100.0 4.278 4.278 4.278 -0.000 0.000 0.000 3/25920 110.0 3.748 3.748 3.748 -0.000 0.000 0.000 3/25920 120.0 3.337 3.337 3.337 -0.000 0.000 0.000 3/25920 130.0 3.009 3.009 3.009 -0.000 0.000 0.000 3/25920 140.0 2.741 2.741 2.741 -0.000 0.000 0.000 3/25920 150.0 2.519 2.519 2.519 -0.000 0.000 0.000 3/25920 160.0 2.332 2.332 2.332 -0.000 0.000 0.000 3/25920 170.0 2.171 2.171 2.171 -0.000 0.000 0.000 3/25920 180.0 2.033 2.033 2.033 -0.000 0.000 0.000 3/25920 190.0 1.911 1.911 1.911 -0.000 0.000 0.000 3/25920 200.0 1.804 1.804 1.804 -0.000 0.000 0.000 3/25920 210.0 1.709 1.709 1.709 -0.000 0.000 0.000 3/25920 220.0 1.624 1.624 1.624 -0.000 0.000 0.000 3/25920 230.0 1.548 1.548 1.548 -0.000 0.000 0.000 3/25920 240.0 1.478 1.478 1.478 -0.000 0.000 0.000 3/25920 250.0 1.415 1.415 1.415 -0.000 0.000 0.000 3/25920 260.0 1.358 1.358 1.358 -0.000 0.000 0.000 3/25920 270.0 1.304 1.304 1.304 -0.000 0.000 0.000 3/25920 280.0 1.256 1.256 1.256 -0.000 0.000 0.000 3/25920 290.0 1.210 1.210 1.210 -0.000 0.000 0.000 3/25920 300.0 1.168 1.168 1.168 -0.000 0.000 0.000 3/25920 310.0 1.129 1.129 1.129 -0.000 0.000 0.000 3/25920 320.0 1.093 1.093 1.093 -0.000 0.000 0.000 3/25920 330.0 1.059 1.059 1.059 -0.000 0.000 0.000 3/25920 340.0 1.027 1.027 1.027 -0.000 0.000 0.000 3/25920 350.0 0.997 0.997 0.997 -0.000 0.000 0.000 3/25920 360.0 0.969 0.969 0.969 -0.000 0.000 0.000 3/25920 370.0 0.942 0.942 0.942 -0.000 0.000 0.000 3/25920 380.0 0.917 0.917 0.917 -0.000 0.000 0.000 3/25920 390.0 0.893 0.893 0.893 -0.000 0.000 0.000 3/25920 400.0 0.870 0.870 0.870 -0.000 0.000 0.000 3/25920 410.0 0.849 0.849 0.849 -0.000 0.000 0.000 3/25920 420.0 0.828 0.828 0.828 -0.000 0.000 0.000 3/25920 430.0 0.809 0.809 0.809 -0.000 0.000 0.000 3/25920 440.0 0.790 0.790 0.790 -0.000 0.000 0.000 3/25920 450.0 0.773 0.773 0.773 -0.000 0.000 0.000 3/25920 460.0 0.756 0.756 0.756 -0.000 0.000 0.000 3/25920 470.0 0.740 0.740 0.740 -0.000 0.000 0.000 3/25920 480.0 0.724 0.724 0.724 -0.000 0.000 0.000 3/25920 490.0 0.709 0.709 0.709 -0.000 0.000 0.000 3/25920 500.0 0.695 0.695 0.695 -0.000 0.000 0.000 3/25920 510.0 0.682 0.682 0.682 -0.000 0.000 0.000 3/25920 520.0 0.669 0.669 0.669 -0.000 0.000 0.000 3/25920 530.0 0.656 0.656 0.656 -0.000 0.000 0.000 3/25920 540.0 0.644 0.644 0.644 -0.000 0.000 0.000 3/25920 550.0 0.632 0.632 0.632 -0.000 0.000 0.000 3/25920 560.0 0.621 0.621 0.621 -0.000 0.000 0.000 3/25920 570.0 0.610 0.610 0.610 -0.000 0.000 0.000 3/25920 580.0 0.600 0.600 0.600 -0.000 0.000 0.000 3/25920 590.0 0.589 0.589 0.589 -0.000 0.000 0.000 3/25920 600.0 0.580 0.580 0.580 -0.000 0.000 0.000 3/25920 610.0 0.570 0.570 0.570 -0.000 0.000 0.000 3/25920 620.0 0.561 0.561 0.561 -0.000 0.000 0.000 3/25920 630.0 0.552 0.552 0.552 -0.000 0.000 0.000 3/25920 640.0 0.544 0.544 0.544 -0.000 0.000 0.000 3/25920 650.0 0.535 0.535 0.535 -0.000 0.000 0.000 3/25920 660.0 0.527 0.527 0.527 -0.000 0.000 0.000 3/25920 670.0 0.520 0.520 0.520 -0.000 0.000 0.000 3/25920 680.0 0.512 0.512 0.512 -0.000 0.000 0.000 3/25920 690.0 0.505 0.505 0.505 -0.000 0.000 0.000 3/25920 700.0 0.498 0.498 0.498 -0.000 0.000 0.000 3/25920 710.0 0.491 0.491 0.491 -0.000 0.000 0.000 3/25920 720.0 0.484 0.484 0.484 -0.000 0.000 0.000 3/25920 730.0 0.477 0.477 0.477 -0.000 0.000 0.000 3/25920 740.0 0.471 0.471 0.471 -0.000 0.000 0.000 3/25920 750.0 0.465 0.465 0.465 -0.000 0.000 0.000 3/25920 760.0 0.459 0.459 0.459 -0.000 0.000 0.000 3/25920 770.0 0.453 0.453 0.453 -0.000 0.000 0.000 3/25920 780.0 0.447 0.447 0.447 -0.000 0.000 0.000 3/25920 790.0 0.442 0.442 0.442 -0.000 0.000 0.000 3/25920 800.0 0.436 0.436 0.436 -0.000 0.000 0.000 3/25920 810.0 0.431 0.431 0.431 -0.000 0.000 0.000 3/25920 820.0 0.426 0.426 0.426 -0.000 0.000 0.000 3/25920 830.0 0.421 0.421 0.421 -0.000 0.000 0.000 3/25920 840.0 0.416 0.416 0.416 -0.000 0.000 0.000 3/25920 850.0 0.411 0.411 0.411 -0.000 0.000 0.000 3/25920 860.0 0.406 0.406 0.406 -0.000 0.000 0.000 3/25920 870.0 0.402 0.402 0.402 -0.000 0.000 0.000 3/25920 880.0 0.397 0.397 0.397 -0.000 0.000 0.000 3/25920 890.0 0.393 0.393 0.393 -0.000 0.000 0.000 3/25920 900.0 0.388 0.388 0.388 -0.000 0.000 0.000 3/25920 910.0 0.384 0.384 0.384 -0.000 0.000 0.000 3/25920 920.0 0.380 0.380 0.380 -0.000 0.000 0.000 3/25920 930.0 0.376 0.376 0.376 -0.000 0.000 0.000 3/25920 940.0 0.372 0.372 0.372 -0.000 0.000 0.000 3/25920 950.0 0.368 0.368 0.368 -0.000 0.000 0.000 3/25920 960.0 0.364 0.364 0.364 -0.000 0.000 0.000 3/25920 970.0 0.361 0.361 0.361 -0.000 0.000 0.000 3/25920 980.0 0.357 0.357 0.357 -0.000 0.000 0.000 3/25920 990.0 0.354 0.354 0.354 -0.000 0.000 0.000 3/25920 1000.0 0.350 0.350 0.350 -0.000 0.000 0.000 3/25920 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:21:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|