----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:25:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.264828815000000 4.264828815000000 7.497663645000000 b 4.264828815000000 -4.264828815000000 7.497663645000000 c 4.264828815000000 4.264828815000000 -7.497663645000000 Atomic positions (fractional): *1 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 2 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 *3 Sn 0.84215767845534 0.34215767845534 0.18431535691068 118.710 4 Sn 0.65784232154466 0.84215767845534 0.50000000000000 118.710 5 Sn 0.34215767845534 0.15784232154466 0.50000000000000 118.710 6 Sn 0.15784232154466 0.65784232154466 0.81568464308932 118.710 *7 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 8 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 *9 I 0.48361868631826 0.98361868631826 0.18357358581207 126.904 10 I 0.30004510050619 0.48361868631826 0.50000000000000 126.904 11 I 0.98361868631826 0.80004510050619 0.50000000000000 126.904 12 I 0.69995489949381 0.51638131368174 0.50000000000000 126.904 13 I 0.01638131368174 0.19995489949381 0.50000000000000 126.904 14 I 0.19995489949381 0.69995489949381 0.18357358581207 126.904 15 I 0.51638131368174 0.01638131368174 0.81642641418793 126.904 16 I 0.80004510050619 0.30004510050619 0.81642641418793 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.529657629999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.529657629999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.995327290000001 Atomic positions (fractional): *1 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 1 2 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 2 3 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 1 4 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 2 *5 Sn 0.34215767845534 0.84215767845534 0.00000000000000 118.710 > 3 6 Sn 0.84215767845534 0.65784232154466 0.00000000000000 118.710 > 4 7 Sn 0.15784232154466 0.34215767845534 0.00000000000000 118.710 > 5 8 Sn 0.65784232154466 0.15784232154466 0.00000000000000 118.710 > 6 9 Sn 0.84215767845534 0.34215767845534 0.50000000000000 118.710 > 3 10 Sn 0.34215767845534 0.15784232154466 0.50000000000000 118.710 > 4 11 Sn 0.65784232154466 0.84215767845534 0.50000000000000 118.710 > 5 12 Sn 0.15784232154466 0.65784232154466 0.50000000000000 118.710 > 6 *13 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 7 14 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 > 8 *15 I 0.84178679290604 0.34178679290604 0.14183189341222 126.904 > 9 16 I 0.34178679290604 0.15821320709396 0.14183189341222 126.904 > 10 17 I 0.65821320709396 0.84178679290604 0.14183189341222 126.904 > 11 18 I 0.15821320709396 0.34178679290604 0.35816810658778 126.904 > 12 19 I 0.84178679290604 0.65821320709396 0.35816810658778 126.904 > 13 20 I 0.34178679290604 0.84178679290604 0.35816810658778 126.904 > 14 21 I 0.65821320709396 0.15821320709396 0.35816810658778 126.904 > 15 22 I 0.15821320709396 0.65821320709396 0.14183189341222 126.904 > 16 23 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 7 24 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 8 25 I 0.34178679290604 0.84178679290604 0.64183189341222 126.904 > 9 26 I 0.84178679290604 0.65821320709396 0.64183189341222 126.904 > 10 27 I 0.15821320709396 0.34178679290604 0.64183189341222 126.904 > 11 28 I 0.65821320709396 0.84178679290604 0.85816810658778 126.904 > 12 29 I 0.34178679290604 0.15821320709396 0.85816810658778 126.904 > 13 30 I 0.84178679290604 0.34178679290604 0.85816810658778 126.904 > 14 31 I 0.15821320709396 0.65821320709396 0.85816810658778 126.904 > 15 32 I 0.65821320709396 0.15821320709396 0.64183189341222 126.904 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.059315259999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.059315259999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.995327290000001 Atomic positions (fractional): *1 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 > 1 2 In 0.75000000000000 0.25000000000000 0.25000000000000 114.818 > 1 3 In 0.25000000000000 0.75000000000000 0.25000000000000 114.818 > 1 4 In 0.75000000000000 0.75000000000000 0.25000000000000 114.818 > 1 5 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 2 6 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 2 7 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 2 8 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 2 9 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 1 10 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 1 11 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 1 12 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 1 13 In 0.25000000000000 0.25000000000000 0.75000000000000 114.818 > 2 14 In 0.75000000000000 0.25000000000000 0.75000000000000 114.818 > 2 15 In 0.25000000000000 0.75000000000000 0.75000000000000 114.818 > 2 16 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 > 2 *17 Sn 0.17107883922767 0.42107883922767 0.00000000000000 118.710 > 3 18 Sn 0.67107883922767 0.42107883922767 0.00000000000000 118.710 > 3 19 Sn 0.17107883922767 0.92107883922767 0.00000000000000 118.710 > 3 20 Sn 0.67107883922767 0.92107883922767 0.00000000000000 118.710 > 3 21 Sn 0.42107883922767 0.32892116077233 0.00000000000000 118.710 > 4 22 Sn 0.92107883922767 0.32892116077233 0.00000000000000 118.710 > 4 23 Sn 0.42107883922767 0.82892116077233 0.00000000000000 118.710 > 4 24 Sn 0.92107883922767 0.82892116077233 0.00000000000000 118.710 > 4 25 Sn 0.07892116077233 0.17107883922767 0.00000000000000 118.710 > 5 26 Sn 0.57892116077233 0.17107883922767 0.00000000000000 118.710 > 5 27 Sn 0.07892116077233 0.67107883922767 0.00000000000000 118.710 > 5 28 Sn 0.57892116077233 0.67107883922767 0.00000000000000 118.710 > 5 29 Sn 0.32892116077233 0.07892116077233 0.00000000000000 118.710 > 6 30 Sn 0.82892116077233 0.07892116077233 0.00000000000000 118.710 > 6 31 Sn 0.32892116077233 0.57892116077233 0.00000000000000 118.710 > 6 32 Sn 0.82892116077233 0.57892116077233 0.00000000000000 118.710 > 6 33 Sn 0.42107883922767 0.17107883922767 0.50000000000000 118.710 > 3 34 Sn 0.92107883922767 0.17107883922767 0.50000000000000 118.710 > 3 35 Sn 0.42107883922767 0.67107883922767 0.50000000000000 118.710 > 3 36 Sn 0.92107883922767 0.67107883922767 0.50000000000000 118.710 > 3 37 Sn 0.17107883922767 0.07892116077233 0.50000000000000 118.710 > 4 38 Sn 0.67107883922767 0.07892116077233 0.50000000000000 118.710 > 4 39 Sn 0.17107883922767 0.57892116077233 0.50000000000000 118.710 > 4 40 Sn 0.67107883922767 0.57892116077233 0.50000000000000 118.710 > 4 41 Sn 0.32892116077233 0.42107883922767 0.50000000000000 118.710 > 5 42 Sn 0.82892116077233 0.42107883922767 0.50000000000000 118.710 > 5 43 Sn 0.32892116077233 0.92107883922767 0.50000000000000 118.710 > 5 44 Sn 0.82892116077233 0.92107883922767 0.50000000000000 118.710 > 5 45 Sn 0.07892116077233 0.32892116077233 0.50000000000000 118.710 > 6 46 Sn 0.57892116077233 0.32892116077233 0.50000000000000 118.710 > 6 47 Sn 0.07892116077233 0.82892116077233 0.50000000000000 118.710 > 6 48 Sn 0.57892116077233 0.82892116077233 0.50000000000000 118.710 > 6 *49 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 7 50 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 7 51 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 7 52 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 > 7 53 I 0.25000000000000 0.25000000000000 0.00000000000000 126.904 > 8 54 I 0.75000000000000 0.25000000000000 0.00000000000000 126.904 > 8 55 I 0.25000000000000 0.75000000000000 0.00000000000000 126.904 > 8 56 I 0.75000000000000 0.75000000000000 0.00000000000000 126.904 > 8 *57 I 0.42089339645302 0.17089339645302 0.14183189341222 126.904 > 9 58 I 0.92089339645302 0.17089339645302 0.14183189341222 126.904 > 9 59 I 0.42089339645302 0.67089339645302 0.14183189341222 126.904 > 9 60 I 0.92089339645302 0.67089339645302 0.14183189341222 126.904 > 9 61 I 0.17089339645302 0.07910660354698 0.14183189341222 126.904 > 10 62 I 0.67089339645302 0.07910660354698 0.14183189341222 126.904 > 10 63 I 0.17089339645302 0.57910660354698 0.14183189341222 126.904 > 10 64 I 0.67089339645302 0.57910660354698 0.14183189341222 126.904 > 10 65 I 0.32910660354698 0.42089339645302 0.14183189341222 126.904 > 11 66 I 0.82910660354698 0.42089339645302 0.14183189341222 126.904 > 11 67 I 0.32910660354698 0.92089339645302 0.14183189341222 126.904 > 11 68 I 0.82910660354698 0.92089339645302 0.14183189341222 126.904 > 11 69 I 0.07910660354698 0.17089339645302 0.35816810658778 126.904 > 12 70 I 0.57910660354698 0.17089339645302 0.35816810658778 126.904 > 12 71 I 0.07910660354698 0.67089339645302 0.35816810658778 126.904 > 12 72 I 0.57910660354698 0.67089339645302 0.35816810658778 126.904 > 12 73 I 0.42089339645302 0.32910660354698 0.35816810658778 126.904 > 13 74 I 0.92089339645302 0.32910660354698 0.35816810658778 126.904 > 13 75 I 0.42089339645302 0.82910660354698 0.35816810658778 126.904 > 13 76 I 0.92089339645302 0.82910660354698 0.35816810658778 126.904 > 13 77 I 0.17089339645302 0.42089339645302 0.35816810658778 126.904 > 14 78 I 0.67089339645302 0.42089339645302 0.35816810658778 126.904 > 14 79 I 0.17089339645302 0.92089339645302 0.35816810658778 126.904 > 14 80 I 0.67089339645302 0.92089339645302 0.35816810658778 126.904 > 14 81 I 0.32910660354698 0.07910660354698 0.35816810658778 126.904 > 15 82 I 0.82910660354698 0.07910660354698 0.35816810658778 126.904 > 15 83 I 0.32910660354698 0.57910660354698 0.35816810658778 126.904 > 15 84 I 0.82910660354698 0.57910660354698 0.35816810658778 126.904 > 15 85 I 0.07910660354698 0.32910660354698 0.14183189341222 126.904 > 16 86 I 0.57910660354698 0.32910660354698 0.14183189341222 126.904 > 16 87 I 0.07910660354698 0.82910660354698 0.14183189341222 126.904 > 16 88 I 0.57910660354698 0.82910660354698 0.14183189341222 126.904 > 16 89 I 0.25000000000000 0.25000000000000 0.50000000000000 126.904 > 7 90 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 > 7 91 I 0.25000000000000 0.75000000000000 0.50000000000000 126.904 > 7 92 I 0.75000000000000 0.75000000000000 0.50000000000000 126.904 > 7 93 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 8 94 I 0.50000000000000 0.00000000000000 0.50000000000000 126.904 > 8 95 I 0.00000000000000 0.50000000000000 0.50000000000000 126.904 > 8 96 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 8 97 I 0.17089339645302 0.42089339645302 0.64183189341222 126.904 > 9 98 I 0.67089339645302 0.42089339645302 0.64183189341222 126.904 > 9 99 I 0.17089339645302 0.92089339645302 0.64183189341222 126.904 > 9 100 I 0.67089339645302 0.92089339645302 0.64183189341222 126.904 > 9 101 I 0.42089339645302 0.32910660354698 0.64183189341222 126.904 > 10 102 I 0.92089339645302 0.32910660354698 0.64183189341222 126.904 > 10 103 I 0.42089339645302 0.82910660354698 0.64183189341222 126.904 > 10 104 I 0.92089339645302 0.82910660354698 0.64183189341222 126.904 > 10 105 I 0.07910660354698 0.17089339645302 0.64183189341222 126.904 > 11 106 I 0.57910660354698 0.17089339645302 0.64183189341222 126.904 > 11 107 I 0.07910660354698 0.67089339645302 0.64183189341222 126.904 > 11 108 I 0.57910660354698 0.67089339645302 0.64183189341222 126.904 > 11 109 I 0.32910660354698 0.42089339645302 0.85816810658778 126.904 > 12 110 I 0.82910660354698 0.42089339645302 0.85816810658778 126.904 > 12 111 I 0.32910660354698 0.92089339645302 0.85816810658778 126.904 > 12 112 I 0.82910660354698 0.92089339645302 0.85816810658778 126.904 > 12 113 I 0.17089339645302 0.07910660354698 0.85816810658778 126.904 > 13 114 I 0.67089339645302 0.07910660354698 0.85816810658778 126.904 > 13 115 I 0.17089339645302 0.57910660354698 0.85816810658778 126.904 > 13 116 I 0.67089339645302 0.57910660354698 0.85816810658778 126.904 > 13 117 I 0.42089339645302 0.17089339645302 0.85816810658778 126.904 > 14 118 I 0.92089339645302 0.17089339645302 0.85816810658778 126.904 > 14 119 I 0.42089339645302 0.67089339645302 0.85816810658778 126.904 > 14 120 I 0.92089339645302 0.67089339645302 0.85816810658778 126.904 > 14 121 I 0.07910660354698 0.32910660354698 0.85816810658778 126.904 > 15 122 I 0.57910660354698 0.32910660354698 0.85816810658778 126.904 > 15 123 I 0.07910660354698 0.82910660354698 0.85816810658778 126.904 > 15 124 I 0.57910660354698 0.82910660354698 0.85816810658778 126.904 > 15 125 I 0.32910660354698 0.07910660354698 0.64183189341222 126.904 > 16 126 I 0.82910660354698 0.07910660354698 0.64183189341222 126.904 > 16 127 I 0.32910660354698 0.57910660354698 0.64183189341222 126.904 > 16 128 I 0.82910660354698 0.57910660354698 0.64183189341222 126.904 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.1228431 0.0000000 0.0000000 0.0000000 11.1228431 0.0000000 0.0000000 0.0000000 9.0008054 -------------------------- Born effective charges -------------------------- 1 In 2.5312974 0.0000000 0.0000000 0.0000000 2.5312974 0.0000000 0.0000000 0.0000000 2.9858424 2 In 2.5312974 0.0000000 0.0000000 0.0000000 2.5312974 0.0000000 0.0000000 0.0000000 2.9858424 3 Sn 5.1525643 -0.3172234 0.0000000 -0.3172234 5.1525643 0.0000000 0.0000000 0.0000000 3.0895209 4 Sn 5.1525643 0.3172234 0.0000000 0.3172234 5.1525643 0.0000000 0.0000000 0.0000000 3.0895209 5 Sn 5.1525643 0.3172234 0.0000000 0.3172234 5.1525643 0.0000000 0.0000000 0.0000000 3.0895209 6 Sn 5.1525643 -0.3172234 0.0000000 -0.3172234 5.1525643 0.0000000 0.0000000 0.0000000 3.0895209 7 I -3.5952405 -0.1521896 0.0000000 0.1521896 -3.5952405 0.0000000 0.0000000 0.0000000 -1.1986571 8 I -3.5952405 0.1521896 0.0000000 -0.1521896 -3.5952405 0.0000000 0.0000000 0.0000000 -1.1986571 9 I -2.3102964 -0.0303876 -0.0325509 -0.0303876 -2.3102964 -0.0325509 0.1014911 0.1014911 -1.9915568 10 I -2.3102964 0.0303876 -0.0325509 0.0303876 -2.3102964 0.0325509 0.1014911 -0.1014911 -1.9915568 11 I -2.3102964 0.0303876 0.0325509 0.0303876 -2.3102964 -0.0325509 -0.1014911 0.1014911 -1.9915568 12 I -2.3102964 0.0303876 -0.0325509 0.0303876 -2.3102964 0.0325509 0.1014911 -0.1014911 -1.9915568 13 I -2.3102964 0.0303876 0.0325509 0.0303876 -2.3102964 -0.0325509 -0.1014911 0.1014911 -1.9915568 14 I -2.3102964 -0.0303876 0.0325509 -0.0303876 -2.3102964 0.0325509 -0.1014911 -0.1014911 -1.9915568 15 I -2.3102964 -0.0303876 -0.0325509 -0.0303876 -2.3102964 -0.0325509 0.1014911 0.1014911 -1.9915568 16 I -2.3102964 -0.0303876 0.0325509 -0.0303876 -2.3102964 0.0325509 -0.1014911 -0.1014911 -1.9915568 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 11568/11568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 689 Number of blocks in projector: 689 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 163 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (689, 676), data: False |-- (119, 115), data: True |-- (163, 160), data: True |-- (193, 189), data: True |-- (214, 212), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.699 Solver_block: 160 / 160 - Time: 0.447 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.161 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 11568/11568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 689 Number of blocks in projector: 689 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 163 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (689, 676), data: False |-- (119, 115), data: True |-- (163, 160), data: True |-- (193, 189), data: True |-- (214, 212), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:25:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:25:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.264828815000000 4.264828815000000 7.497663645000000 b 4.264828815000000 -4.264828815000000 7.497663645000000 c 4.264828815000000 4.264828815000000 -7.497663645000000 Atomic positions (fractional): 1 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 2 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 3 Sn 0.84215767845534 0.34215767845534 0.18431535691068 118.710 4 Sn 0.65784232154466 0.84215767845534 0.50000000000000 118.710 5 Sn 0.34215767845534 0.15784232154466 0.50000000000000 118.710 6 Sn 0.15784232154466 0.65784232154466 0.81568464308932 118.710 7 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 8 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 9 I 0.48361868631826 0.98361868631826 0.18357358581207 126.904 10 I 0.30004510050619 0.48361868631826 0.50000000000000 126.904 11 I 0.98361868631826 0.80004510050619 0.50000000000000 126.904 12 I 0.69995489949381 0.51638131368174 0.50000000000000 126.904 13 I 0.01638131368174 0.19995489949381 0.50000000000000 126.904 14 I 0.19995489949381 0.69995489949381 0.18357358581207 126.904 15 I 0.51638131368174 0.01638131368174 0.81642641418793 126.904 16 I 0.80004510050619 0.30004510050619 0.81642641418793 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.059315259999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.059315259999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.995327290000001 Atomic positions (fractional): 1 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 > 1 2 In 0.75000000000000 0.25000000000000 0.25000000000000 114.818 > 1 3 In 0.25000000000000 0.75000000000000 0.25000000000000 114.818 > 1 4 In 0.75000000000000 0.75000000000000 0.25000000000000 114.818 > 1 5 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 5 6 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 5 7 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 5 8 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 5 9 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 1 10 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 1 11 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 1 12 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 1 13 In 0.25000000000000 0.25000000000000 0.75000000000000 114.818 > 5 14 In 0.75000000000000 0.25000000000000 0.75000000000000 114.818 > 5 15 In 0.25000000000000 0.75000000000000 0.75000000000000 114.818 > 5 16 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 > 5 17 Sn 0.17107883922767 0.42107883922767 0.00000000000000 118.710 > 17 18 Sn 0.67107883922767 0.42107883922767 0.00000000000000 118.710 > 17 19 Sn 0.17107883922767 0.92107883922767 0.00000000000000 118.710 > 17 20 Sn 0.67107883922767 0.92107883922767 0.00000000000000 118.710 > 17 21 Sn 0.42107883922767 0.32892116077233 0.00000000000000 118.710 > 21 22 Sn 0.92107883922767 0.32892116077233 0.00000000000000 118.710 > 21 23 Sn 0.42107883922767 0.82892116077233 0.00000000000000 118.710 > 21 24 Sn 0.92107883922767 0.82892116077233 0.00000000000000 118.710 > 21 25 Sn 0.07892116077233 0.17107883922767 0.00000000000000 118.710 > 25 26 Sn 0.57892116077233 0.17107883922767 0.00000000000000 118.710 > 25 27 Sn 0.07892116077233 0.67107883922767 0.00000000000000 118.710 > 25 28 Sn 0.57892116077233 0.67107883922767 0.00000000000000 118.710 > 25 29 Sn 0.32892116077233 0.07892116077233 0.00000000000000 118.710 > 29 30 Sn 0.82892116077233 0.07892116077233 0.00000000000000 118.710 > 29 31 Sn 0.32892116077233 0.57892116077233 0.00000000000000 118.710 > 29 32 Sn 0.82892116077233 0.57892116077233 0.00000000000000 118.710 > 29 33 Sn 0.42107883922767 0.17107883922767 0.50000000000000 118.710 > 17 34 Sn 0.92107883922767 0.17107883922767 0.50000000000000 118.710 > 17 35 Sn 0.42107883922767 0.67107883922767 0.50000000000000 118.710 > 17 36 Sn 0.92107883922767 0.67107883922767 0.50000000000000 118.710 > 17 37 Sn 0.17107883922767 0.07892116077233 0.50000000000000 118.710 > 21 38 Sn 0.67107883922767 0.07892116077233 0.50000000000000 118.710 > 21 39 Sn 0.17107883922767 0.57892116077233 0.50000000000000 118.710 > 21 40 Sn 0.67107883922767 0.57892116077233 0.50000000000000 118.710 > 21 41 Sn 0.32892116077233 0.42107883922767 0.50000000000000 118.710 > 25 42 Sn 0.82892116077233 0.42107883922767 0.50000000000000 118.710 > 25 43 Sn 0.32892116077233 0.92107883922767 0.50000000000000 118.710 > 25 44 Sn 0.82892116077233 0.92107883922767 0.50000000000000 118.710 > 25 45 Sn 0.07892116077233 0.32892116077233 0.50000000000000 118.710 > 29 46 Sn 0.57892116077233 0.32892116077233 0.50000000000000 118.710 > 29 47 Sn 0.07892116077233 0.82892116077233 0.50000000000000 118.710 > 29 48 Sn 0.57892116077233 0.82892116077233 0.50000000000000 118.710 > 29 49 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 49 50 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 49 51 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 49 52 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 > 49 53 I 0.25000000000000 0.25000000000000 0.00000000000000 126.904 > 53 54 I 0.75000000000000 0.25000000000000 0.00000000000000 126.904 > 53 55 I 0.25000000000000 0.75000000000000 0.00000000000000 126.904 > 53 56 I 0.75000000000000 0.75000000000000 0.00000000000000 126.904 > 53 57 I 0.42089339645302 0.17089339645302 0.14183189341222 126.904 > 57 58 I 0.92089339645302 0.17089339645302 0.14183189341222 126.904 > 57 59 I 0.42089339645302 0.67089339645302 0.14183189341222 126.904 > 57 60 I 0.92089339645302 0.67089339645302 0.14183189341222 126.904 > 57 61 I 0.17089339645302 0.07910660354698 0.14183189341222 126.904 > 61 62 I 0.67089339645302 0.07910660354698 0.14183189341222 126.904 > 61 63 I 0.17089339645302 0.57910660354698 0.14183189341222 126.904 > 61 64 I 0.67089339645302 0.57910660354698 0.14183189341222 126.904 > 61 65 I 0.32910660354698 0.42089339645302 0.14183189341222 126.904 > 65 66 I 0.82910660354698 0.42089339645302 0.14183189341222 126.904 > 65 67 I 0.32910660354698 0.92089339645302 0.14183189341222 126.904 > 65 68 I 0.82910660354698 0.92089339645302 0.14183189341222 126.904 > 65 69 I 0.07910660354698 0.17089339645302 0.35816810658778 126.904 > 69 70 I 0.57910660354698 0.17089339645302 0.35816810658778 126.904 > 69 71 I 0.07910660354698 0.67089339645302 0.35816810658778 126.904 > 69 72 I 0.57910660354698 0.67089339645302 0.35816810658778 126.904 > 69 73 I 0.42089339645302 0.32910660354698 0.35816810658778 126.904 > 73 74 I 0.92089339645302 0.32910660354698 0.35816810658778 126.904 > 73 75 I 0.42089339645302 0.82910660354698 0.35816810658778 126.904 > 73 76 I 0.92089339645302 0.82910660354698 0.35816810658778 126.904 > 73 77 I 0.17089339645302 0.42089339645302 0.35816810658778 126.904 > 77 78 I 0.67089339645302 0.42089339645302 0.35816810658778 126.904 > 77 79 I 0.17089339645302 0.92089339645302 0.35816810658778 126.904 > 77 80 I 0.67089339645302 0.92089339645302 0.35816810658778 126.904 > 77 81 I 0.32910660354698 0.07910660354698 0.35816810658778 126.904 > 81 82 I 0.82910660354698 0.07910660354698 0.35816810658778 126.904 > 81 83 I 0.32910660354698 0.57910660354698 0.35816810658778 126.904 > 81 84 I 0.82910660354698 0.57910660354698 0.35816810658778 126.904 > 81 85 I 0.07910660354698 0.32910660354698 0.14183189341222 126.904 > 85 86 I 0.57910660354698 0.32910660354698 0.14183189341222 126.904 > 85 87 I 0.07910660354698 0.82910660354698 0.14183189341222 126.904 > 85 88 I 0.57910660354698 0.82910660354698 0.14183189341222 126.904 > 85 89 I 0.25000000000000 0.25000000000000 0.50000000000000 126.904 > 49 90 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 > 49 91 I 0.25000000000000 0.75000000000000 0.50000000000000 126.904 > 49 92 I 0.75000000000000 0.75000000000000 0.50000000000000 126.904 > 49 93 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 53 94 I 0.50000000000000 0.00000000000000 0.50000000000000 126.904 > 53 95 I 0.00000000000000 0.50000000000000 0.50000000000000 126.904 > 53 96 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 53 97 I 0.17089339645302 0.42089339645302 0.64183189341222 126.904 > 57 98 I 0.67089339645302 0.42089339645302 0.64183189341222 126.904 > 57 99 I 0.17089339645302 0.92089339645302 0.64183189341222 126.904 > 57 100 I 0.67089339645302 0.92089339645302 0.64183189341222 126.904 > 57 101 I 0.42089339645302 0.32910660354698 0.64183189341222 126.904 > 61 102 I 0.92089339645302 0.32910660354698 0.64183189341222 126.904 > 61 103 I 0.42089339645302 0.82910660354698 0.64183189341222 126.904 > 61 104 I 0.92089339645302 0.82910660354698 0.64183189341222 126.904 > 61 105 I 0.07910660354698 0.17089339645302 0.64183189341222 126.904 > 65 106 I 0.57910660354698 0.17089339645302 0.64183189341222 126.904 > 65 107 I 0.07910660354698 0.67089339645302 0.64183189341222 126.904 > 65 108 I 0.57910660354698 0.67089339645302 0.64183189341222 126.904 > 65 109 I 0.32910660354698 0.42089339645302 0.85816810658778 126.904 > 69 110 I 0.82910660354698 0.42089339645302 0.85816810658778 126.904 > 69 111 I 0.32910660354698 0.92089339645302 0.85816810658778 126.904 > 69 112 I 0.82910660354698 0.92089339645302 0.85816810658778 126.904 > 69 113 I 0.17089339645302 0.07910660354698 0.85816810658778 126.904 > 73 114 I 0.67089339645302 0.07910660354698 0.85816810658778 126.904 > 73 115 I 0.17089339645302 0.57910660354698 0.85816810658778 126.904 > 73 116 I 0.67089339645302 0.57910660354698 0.85816810658778 126.904 > 73 117 I 0.42089339645302 0.17089339645302 0.85816810658778 126.904 > 77 118 I 0.92089339645302 0.17089339645302 0.85816810658778 126.904 > 77 119 I 0.42089339645302 0.67089339645302 0.85816810658778 126.904 > 77 120 I 0.92089339645302 0.67089339645302 0.85816810658778 126.904 > 77 121 I 0.07910660354698 0.32910660354698 0.85816810658778 126.904 > 81 122 I 0.57910660354698 0.32910660354698 0.85816810658778 126.904 > 81 123 I 0.07910660354698 0.82910660354698 0.85816810658778 126.904 > 81 124 I 0.57910660354698 0.82910660354698 0.85816810658778 126.904 > 81 125 I 0.32910660354698 0.07910660354698 0.64183189341222 126.904 > 85 126 I 0.82910660354698 0.07910660354698 0.64183189341222 126.904 > 85 127 I 0.32910660354698 0.57910660354698 0.64183189341222 126.904 > 85 128 I 0.82910660354698 0.57910660354698 0.64183189341222 126.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.1228431 0.0000000 0.0000000 0.0000000 11.1228431 0.0000000 0.0000000 0.0000000 9.0008054 -------------------------- Born effective charges -------------------------- 1 In 2.5312974 0.0000000 0.0000000 0.0000000 2.5312974 0.0000000 0.0000000 0.0000000 2.9858424 2 In 2.5312974 0.0000000 0.0000000 0.0000000 2.5312974 0.0000000 0.0000000 0.0000000 2.9858424 3 Sn 5.1525643 -0.3172234 0.0000000 -0.3172234 5.1525643 0.0000000 0.0000000 0.0000000 3.0895209 4 Sn 5.1525643 0.3172234 0.0000000 0.3172234 5.1525643 0.0000000 0.0000000 0.0000000 3.0895209 5 Sn 5.1525643 0.3172234 0.0000000 0.3172234 5.1525643 0.0000000 0.0000000 0.0000000 3.0895209 6 Sn 5.1525643 -0.3172234 0.0000000 -0.3172234 5.1525643 0.0000000 0.0000000 0.0000000 3.0895209 7 I -3.5952405 -0.1521896 0.0000000 0.1521896 -3.5952405 0.0000000 0.0000000 0.0000000 -1.1986571 8 I -3.5952405 0.1521896 0.0000000 -0.1521896 -3.5952405 0.0000000 0.0000000 0.0000000 -1.1986571 9 I -2.3102964 -0.0303876 -0.0325509 -0.0303876 -2.3102964 -0.0325509 0.1014911 0.1014911 -1.9915568 10 I -2.3102964 0.0303876 -0.0325509 0.0303876 -2.3102964 0.0325509 0.1014911 -0.1014911 -1.9915568 11 I -2.3102964 0.0303876 0.0325509 0.0303876 -2.3102964 -0.0325509 -0.1014911 0.1014911 -1.9915568 12 I -2.3102964 0.0303876 -0.0325509 0.0303876 -2.3102964 0.0325509 0.1014911 -0.1014911 -1.9915568 13 I -2.3102964 0.0303876 0.0325509 0.0303876 -2.3102964 -0.0325509 -0.1014911 0.1014911 -1.9915568 14 I -2.3102964 -0.0303876 0.0325509 -0.0303876 -2.3102964 0.0325509 -0.1014911 -0.1014911 -1.9915568 15 I -2.3102964 -0.0303876 -0.0325509 -0.0303876 -2.3102964 -0.0325509 0.1014911 0.1014911 -1.9915568 16 I -2.3102964 -0.0303876 0.0325509 -0.0303876 -2.3102964 0.0325509 -0.1014911 -0.1014911 -1.9915568 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yxx) 0.00000001 (yxx) 0.00000001 (yxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:25:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:25:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.264828815000000 4.264828815000000 7.497663645000000 b 4.264828815000000 -4.264828815000000 7.497663645000000 c 4.264828815000000 4.264828815000000 -7.497663645000000 Atomic positions (fractional): 1 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 2 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 3 Sn 0.84215767845534 0.34215767845534 0.18431535691068 118.710 4 Sn 0.65784232154466 0.84215767845534 0.50000000000000 118.710 5 Sn 0.34215767845534 0.15784232154466 0.50000000000000 118.710 6 Sn 0.15784232154466 0.65784232154466 0.81568464308932 118.710 7 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 8 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 9 I 0.48361868631826 0.98361868631826 0.18357358581207 126.904 10 I 0.30004510050619 0.48361868631826 0.50000000000000 126.904 11 I 0.98361868631826 0.80004510050619 0.50000000000000 126.904 12 I 0.69995489949381 0.51638131368174 0.50000000000000 126.904 13 I 0.01638131368174 0.19995489949381 0.50000000000000 126.904 14 I 0.19995489949381 0.69995489949381 0.18357358581207 126.904 15 I 0.51638131368174 0.01638131368174 0.81642641418793 126.904 16 I 0.80004510050619 0.30004510050619 0.81642641418793 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.059315259999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.059315259999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.995327290000001 Atomic positions (fractional): 1 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 > 1 2 In 0.75000000000000 0.25000000000000 0.25000000000000 114.818 > 1 3 In 0.25000000000000 0.75000000000000 0.25000000000000 114.818 > 1 4 In 0.75000000000000 0.75000000000000 0.25000000000000 114.818 > 1 5 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 5 6 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 5 7 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 5 8 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 5 9 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 1 10 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 1 11 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 1 12 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 1 13 In 0.25000000000000 0.25000000000000 0.75000000000000 114.818 > 5 14 In 0.75000000000000 0.25000000000000 0.75000000000000 114.818 > 5 15 In 0.25000000000000 0.75000000000000 0.75000000000000 114.818 > 5 16 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 > 5 17 Sn 0.17107883922767 0.42107883922767 0.00000000000000 118.710 > 17 18 Sn 0.67107883922767 0.42107883922767 0.00000000000000 118.710 > 17 19 Sn 0.17107883922767 0.92107883922767 0.00000000000000 118.710 > 17 20 Sn 0.67107883922767 0.92107883922767 0.00000000000000 118.710 > 17 21 Sn 0.42107883922767 0.32892116077233 0.00000000000000 118.710 > 21 22 Sn 0.92107883922767 0.32892116077233 0.00000000000000 118.710 > 21 23 Sn 0.42107883922767 0.82892116077233 0.00000000000000 118.710 > 21 24 Sn 0.92107883922767 0.82892116077233 0.00000000000000 118.710 > 21 25 Sn 0.07892116077233 0.17107883922767 0.00000000000000 118.710 > 25 26 Sn 0.57892116077233 0.17107883922767 0.00000000000000 118.710 > 25 27 Sn 0.07892116077233 0.67107883922767 0.00000000000000 118.710 > 25 28 Sn 0.57892116077233 0.67107883922767 0.00000000000000 118.710 > 25 29 Sn 0.32892116077233 0.07892116077233 0.00000000000000 118.710 > 29 30 Sn 0.82892116077233 0.07892116077233 0.00000000000000 118.710 > 29 31 Sn 0.32892116077233 0.57892116077233 0.00000000000000 118.710 > 29 32 Sn 0.82892116077233 0.57892116077233 0.00000000000000 118.710 > 29 33 Sn 0.42107883922767 0.17107883922767 0.50000000000000 118.710 > 17 34 Sn 0.92107883922767 0.17107883922767 0.50000000000000 118.710 > 17 35 Sn 0.42107883922767 0.67107883922767 0.50000000000000 118.710 > 17 36 Sn 0.92107883922767 0.67107883922767 0.50000000000000 118.710 > 17 37 Sn 0.17107883922767 0.07892116077233 0.50000000000000 118.710 > 21 38 Sn 0.67107883922767 0.07892116077233 0.50000000000000 118.710 > 21 39 Sn 0.17107883922767 0.57892116077233 0.50000000000000 118.710 > 21 40 Sn 0.67107883922767 0.57892116077233 0.50000000000000 118.710 > 21 41 Sn 0.32892116077233 0.42107883922767 0.50000000000000 118.710 > 25 42 Sn 0.82892116077233 0.42107883922767 0.50000000000000 118.710 > 25 43 Sn 0.32892116077233 0.92107883922767 0.50000000000000 118.710 > 25 44 Sn 0.82892116077233 0.92107883922767 0.50000000000000 118.710 > 25 45 Sn 0.07892116077233 0.32892116077233 0.50000000000000 118.710 > 29 46 Sn 0.57892116077233 0.32892116077233 0.50000000000000 118.710 > 29 47 Sn 0.07892116077233 0.82892116077233 0.50000000000000 118.710 > 29 48 Sn 0.57892116077233 0.82892116077233 0.50000000000000 118.710 > 29 49 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 49 50 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 49 51 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 49 52 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 > 49 53 I 0.25000000000000 0.25000000000000 0.00000000000000 126.904 > 53 54 I 0.75000000000000 0.25000000000000 0.00000000000000 126.904 > 53 55 I 0.25000000000000 0.75000000000000 0.00000000000000 126.904 > 53 56 I 0.75000000000000 0.75000000000000 0.00000000000000 126.904 > 53 57 I 0.42089339645302 0.17089339645302 0.14183189341222 126.904 > 57 58 I 0.92089339645302 0.17089339645302 0.14183189341222 126.904 > 57 59 I 0.42089339645302 0.67089339645302 0.14183189341222 126.904 > 57 60 I 0.92089339645302 0.67089339645302 0.14183189341222 126.904 > 57 61 I 0.17089339645302 0.07910660354698 0.14183189341222 126.904 > 61 62 I 0.67089339645302 0.07910660354698 0.14183189341222 126.904 > 61 63 I 0.17089339645302 0.57910660354698 0.14183189341222 126.904 > 61 64 I 0.67089339645302 0.57910660354698 0.14183189341222 126.904 > 61 65 I 0.32910660354698 0.42089339645302 0.14183189341222 126.904 > 65 66 I 0.82910660354698 0.42089339645302 0.14183189341222 126.904 > 65 67 I 0.32910660354698 0.92089339645302 0.14183189341222 126.904 > 65 68 I 0.82910660354698 0.92089339645302 0.14183189341222 126.904 > 65 69 I 0.07910660354698 0.17089339645302 0.35816810658778 126.904 > 69 70 I 0.57910660354698 0.17089339645302 0.35816810658778 126.904 > 69 71 I 0.07910660354698 0.67089339645302 0.35816810658778 126.904 > 69 72 I 0.57910660354698 0.67089339645302 0.35816810658778 126.904 > 69 73 I 0.42089339645302 0.32910660354698 0.35816810658778 126.904 > 73 74 I 0.92089339645302 0.32910660354698 0.35816810658778 126.904 > 73 75 I 0.42089339645302 0.82910660354698 0.35816810658778 126.904 > 73 76 I 0.92089339645302 0.82910660354698 0.35816810658778 126.904 > 73 77 I 0.17089339645302 0.42089339645302 0.35816810658778 126.904 > 77 78 I 0.67089339645302 0.42089339645302 0.35816810658778 126.904 > 77 79 I 0.17089339645302 0.92089339645302 0.35816810658778 126.904 > 77 80 I 0.67089339645302 0.92089339645302 0.35816810658778 126.904 > 77 81 I 0.32910660354698 0.07910660354698 0.35816810658778 126.904 > 81 82 I 0.82910660354698 0.07910660354698 0.35816810658778 126.904 > 81 83 I 0.32910660354698 0.57910660354698 0.35816810658778 126.904 > 81 84 I 0.82910660354698 0.57910660354698 0.35816810658778 126.904 > 81 85 I 0.07910660354698 0.32910660354698 0.14183189341222 126.904 > 85 86 I 0.57910660354698 0.32910660354698 0.14183189341222 126.904 > 85 87 I 0.07910660354698 0.82910660354698 0.14183189341222 126.904 > 85 88 I 0.57910660354698 0.82910660354698 0.14183189341222 126.904 > 85 89 I 0.25000000000000 0.25000000000000 0.50000000000000 126.904 > 49 90 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 > 49 91 I 0.25000000000000 0.75000000000000 0.50000000000000 126.904 > 49 92 I 0.75000000000000 0.75000000000000 0.50000000000000 126.904 > 49 93 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 53 94 I 0.50000000000000 0.00000000000000 0.50000000000000 126.904 > 53 95 I 0.00000000000000 0.50000000000000 0.50000000000000 126.904 > 53 96 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 53 97 I 0.17089339645302 0.42089339645302 0.64183189341222 126.904 > 57 98 I 0.67089339645302 0.42089339645302 0.64183189341222 126.904 > 57 99 I 0.17089339645302 0.92089339645302 0.64183189341222 126.904 > 57 100 I 0.67089339645302 0.92089339645302 0.64183189341222 126.904 > 57 101 I 0.42089339645302 0.32910660354698 0.64183189341222 126.904 > 61 102 I 0.92089339645302 0.32910660354698 0.64183189341222 126.904 > 61 103 I 0.42089339645302 0.82910660354698 0.64183189341222 126.904 > 61 104 I 0.92089339645302 0.82910660354698 0.64183189341222 126.904 > 61 105 I 0.07910660354698 0.17089339645302 0.64183189341222 126.904 > 65 106 I 0.57910660354698 0.17089339645302 0.64183189341222 126.904 > 65 107 I 0.07910660354698 0.67089339645302 0.64183189341222 126.904 > 65 108 I 0.57910660354698 0.67089339645302 0.64183189341222 126.904 > 65 109 I 0.32910660354698 0.42089339645302 0.85816810658778 126.904 > 69 110 I 0.82910660354698 0.42089339645302 0.85816810658778 126.904 > 69 111 I 0.32910660354698 0.92089339645302 0.85816810658778 126.904 > 69 112 I 0.82910660354698 0.92089339645302 0.85816810658778 126.904 > 69 113 I 0.17089339645302 0.07910660354698 0.85816810658778 126.904 > 73 114 I 0.67089339645302 0.07910660354698 0.85816810658778 126.904 > 73 115 I 0.17089339645302 0.57910660354698 0.85816810658778 126.904 > 73 116 I 0.67089339645302 0.57910660354698 0.85816810658778 126.904 > 73 117 I 0.42089339645302 0.17089339645302 0.85816810658778 126.904 > 77 118 I 0.92089339645302 0.17089339645302 0.85816810658778 126.904 > 77 119 I 0.42089339645302 0.67089339645302 0.85816810658778 126.904 > 77 120 I 0.92089339645302 0.67089339645302 0.85816810658778 126.904 > 77 121 I 0.07910660354698 0.32910660354698 0.85816810658778 126.904 > 81 122 I 0.57910660354698 0.32910660354698 0.85816810658778 126.904 > 81 123 I 0.07910660354698 0.82910660354698 0.85816810658778 126.904 > 81 124 I 0.57910660354698 0.82910660354698 0.85816810658778 126.904 > 81 125 I 0.32910660354698 0.07910660354698 0.64183189341222 126.904 > 85 126 I 0.82910660354698 0.07910660354698 0.64183189341222 126.904 > 85 127 I 0.32910660354698 0.57910660354698 0.64183189341222 126.904 > 85 128 I 0.82910660354698 0.57910660354698 0.64183189341222 126.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.1228431 0.0000000 0.0000000 0.0000000 11.1228431 0.0000000 0.0000000 0.0000000 9.0008054 -------------------------- Born effective charges -------------------------- 1 In 2.5312974 0.0000000 0.0000000 0.0000000 2.5312974 0.0000000 0.0000000 0.0000000 2.9858424 2 In 2.5312974 0.0000000 0.0000000 0.0000000 2.5312974 0.0000000 0.0000000 0.0000000 2.9858424 3 Sn 5.1525643 -0.3172234 0.0000000 -0.3172234 5.1525643 0.0000000 0.0000000 0.0000000 3.0895209 4 Sn 5.1525643 0.3172234 0.0000000 0.3172234 5.1525643 0.0000000 0.0000000 0.0000000 3.0895209 5 Sn 5.1525643 0.3172234 0.0000000 0.3172234 5.1525643 0.0000000 0.0000000 0.0000000 3.0895209 6 Sn 5.1525643 -0.3172234 0.0000000 -0.3172234 5.1525643 0.0000000 0.0000000 0.0000000 3.0895209 7 I -3.5952405 -0.1521896 0.0000000 0.1521896 -3.5952405 0.0000000 0.0000000 0.0000000 -1.1986571 8 I -3.5952405 0.1521896 0.0000000 -0.1521896 -3.5952405 0.0000000 0.0000000 0.0000000 -1.1986571 9 I -2.3102964 -0.0303876 -0.0325509 -0.0303876 -2.3102964 -0.0325509 0.1014911 0.1014911 -1.9915568 10 I -2.3102964 0.0303876 -0.0325509 0.0303876 -2.3102964 0.0325509 0.1014911 -0.1014911 -1.9915568 11 I -2.3102964 0.0303876 0.0325509 0.0303876 -2.3102964 -0.0325509 -0.1014911 0.1014911 -1.9915568 12 I -2.3102964 0.0303876 -0.0325509 0.0303876 -2.3102964 0.0325509 0.1014911 -0.1014911 -1.9915568 13 I -2.3102964 0.0303876 0.0325509 0.0303876 -2.3102964 -0.0325509 -0.1014911 0.1014911 -1.9915568 14 I -2.3102964 -0.0303876 0.0325509 -0.0303876 -2.3102964 0.0325509 -0.1014911 -0.1014911 -1.9915568 15 I -2.3102964 -0.0303876 -0.0325509 -0.0303876 -2.3102964 -0.0325509 0.1014911 0.1014911 -1.9915568 16 I -2.3102964 -0.0303876 0.0325509 -0.0303876 -2.3102964 0.0325509 -0.1014911 -0.1014911 -1.9915568 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yxx) 0.00000001 (yxx) 0.00000001 (yxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 3 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 3 3 0 ] 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: 0.51, Number of G-points: 291, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.674 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.731 ( 0.000 0.000 0.000) 0.000 0.841 ( 0.000 0.000 0.000) 0.000 0.841 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 0.965 ( 0.000 0.000 0.000) 0.000 0.965 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.790 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 8.933 -0.000 2.824) 9.369 0.669 ( 3.551 -0.000 2.285) 4.223 0.671 ( 7.938 -0.000 3.509) 8.679 0.742 ( -1.542 0.000 4.920) 5.156 0.787 ( -0.983 0.000 -3.164) 3.313 0.810 ( 1.510 -0.000 0.851) 1.733 0.874 ( 3.170 -0.000 -1.887) 3.689 0.920 ( 5.889 -0.000 -0.029) 5.889 0.927 ( 7.426 -0.000 2.860) 7.958 0.941 ( 6.087 -0.000 0.377) 6.099 0.973 ( 4.932 -0.000 3.354) 5.964 1.116 ( 9.509 -0.000 2.264) 9.774 1.279 ( -3.141 0.000 -3.254) 4.523 1.374 ( -4.477 0.000 -0.683) 4.529 1.396 ( 0.310 -0.000 1.282) 1.319 1.431 ( -8.350 0.000 -0.172) 8.352 1.491 ( -3.632 0.000 2.519) 4.420 1.510 ( -5.231 0.000 -0.160) 5.233 1.583 ( -3.101 0.000 0.644) 3.168 1.621 ( -4.474 0.000 0.724) 4.532 1.663 ( -1.787 0.000 -2.410) 3.000 1.675 ( -3.181 0.000 -0.175) 3.186 1.746 ( -6.344 0.000 -0.092) 6.344 1.775 ( 0.675 -0.000 1.842) 1.962 1.843 ( -0.947 0.000 2.182) 2.378 1.889 ( 0.120 0.000 -2.224) 2.227 1.931 ( 0.430 0.000 -4.711) 4.731 1.941 ( -2.421 0.000 1.686) 2.950 2.084 ( 4.935 -0.000 -0.780) 4.996 2.147 ( 3.683 -0.000 -1.976) 4.179 2.174 ( 3.957 -0.000 3.442) 5.245 2.267 ( -5.057 0.000 -2.520) 5.650 2.385 ( -2.577 0.000 -1.955) 3.235 2.393 ( -1.797 0.000 0.612) 1.898 2.478 ( 3.425 -0.000 0.535) 3.466 2.480 ( -0.271 0.000 0.920) 0.959 2.730 ( -1.474 0.000 -1.182) 1.889 2.739 ( -1.254 0.000 -1.639) 2.064 2.765 ( 2.961 -0.000 -0.160) 2.965 2.916 ( -3.205 0.000 -0.070) 3.206 3.035 ( 7.984 -0.000 -9.756) 12.607 3.036 ( 4.332 -0.000 -1.817) 4.697 3.116 ( 1.791 -0.000 -2.008) 2.691 3.177 ( 10.980 -0.000 0.103) 10.980 3.210 ( -2.610 0.000 0.063) 2.610 3.411 ( 1.953 -0.000 1.204) 2.294 3.705 ( -4.386 0.000 0.901) 4.477 3.708 ( -8.978 0.000 2.914) 9.439 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 5.027 5.027 0.000) 7.109 0.368 ( 8.270 8.270 0.000) 11.695 0.680 ( 0.215 0.215 0.000) 0.304 0.687 ( 15.886 15.886 0.000) 22.466 0.688 ( -1.435 -1.435 0.000) 2.030 0.813 ( -1.534 -1.534 0.000) 2.169 0.828 ( 0.385 0.385 0.000) 0.545 0.839 ( 3.227 3.227 0.000) 4.564 0.857 ( 0.214 0.214 0.000) 0.302 0.869 ( 2.108 2.108 0.000) 2.981 0.933 ( -1.430 -1.430 0.000) 2.022 1.001 ( 1.980 1.980 0.000) 2.800 1.365 ( -2.211 -2.211 0.000) 3.127 1.375 ( -3.545 -3.545 0.000) 5.013 1.413 ( -1.947 -1.947 0.000) 2.753 1.416 ( -3.800 -3.800 0.000) 5.373 1.597 ( -7.561 -7.561 0.000) 10.692 1.606 ( -0.800 -0.800 0.000) 1.131 1.616 ( -2.923 -2.923 0.000) 4.134 1.681 ( -1.101 -1.101 0.000) 1.557 1.706 ( -3.454 -3.454 0.000) 4.884 1.713 ( 3.359 3.359 0.000) 4.750 1.758 ( -1.250 -1.250 0.000) 1.768 1.769 ( -1.898 -1.898 0.000) 2.684 1.855 ( -1.774 -1.774 0.000) 2.508 1.919 ( 1.595 1.595 0.000) 2.255 1.940 ( 2.372 2.372 0.000) 3.355 1.977 ( 0.421 0.421 0.000) 0.595 2.025 ( 0.606 0.606 0.000) 0.856 2.041 ( 2.064 2.064 0.000) 2.919 2.184 ( 1.072 1.072 0.000) 1.516 2.290 ( -0.925 -0.925 0.000) 1.309 2.417 ( -1.530 -1.530 0.000) 2.164 2.448 ( -1.990 -1.990 0.000) 2.814 2.455 ( 2.485 2.485 0.000) 3.514 2.540 ( 2.218 2.218 0.000) 3.137 2.713 ( -1.181 -1.181 0.000) 1.671 2.766 ( -1.005 -1.005 0.000) 1.422 2.812 ( 0.348 0.348 0.000) 0.492 2.965 ( 1.375 1.375 0.000) 1.945 2.973 ( 5.739 5.739 0.000) 8.116 3.023 ( 2.730 2.730 0.000) 3.861 3.102 ( 0.406 0.406 0.000) 0.574 3.185 ( -4.208 -4.208 0.000) 5.952 3.187 ( 1.432 1.432 0.000) 2.025 3.479 ( -4.530 -4.530 0.000) 6.407 3.680 ( -0.440 -0.440 0.000) 0.622 3.753 ( -1.063 -1.063 0.000) 1.504 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.536 0.420 3.110) 3.183 0.670 ( 0.571 0.417 1.259) 1.444 0.701 ( 0.927 0.417 -1.068) 1.475 0.774 ( 0.655 -1.340 -3.383) 3.697 0.798 ( 6.926 -3.369 2.419) 8.073 0.837 ( 0.690 -1.198 0.328) 1.421 0.882 ( -0.561 -4.241 -1.267) 4.462 0.917 ( 0.216 -2.457 -2.627) 3.604 0.986 ( -2.467 -3.855 1.472) 4.808 1.026 ( 1.132 -1.872 -1.960) 2.937 1.118 ( 6.421 -0.638 2.691) 6.992 1.160 ( -6.087 -2.041 -1.224) 6.536 1.244 ( -2.916 -0.778 2.203) 3.737 1.280 ( 3.193 -5.886 -0.076) 6.697 1.322 ( 0.570 -3.395 0.874) 3.551 1.368 ( -0.753 -2.853 -2.693) 3.995 1.413 ( 1.557 -0.416 1.660) 2.313 1.455 ( -2.184 0.618 -1.546) 2.746 1.529 ( -2.635 0.915 2.537) 3.771 1.577 ( 5.186 3.097 -0.903) 6.107 1.645 ( -2.997 1.530 -0.557) 3.411 1.663 ( 3.115 0.029 -0.903) 3.243 1.709 ( 3.090 1.869 1.324) 3.847 1.758 ( -2.051 0.126 -1.808) 2.738 1.849 ( 0.744 1.251 2.734) 3.097 1.891 ( -1.093 1.876 -0.898) 2.349 1.913 ( -4.032 2.969 0.561) 5.039 1.970 ( 1.970 1.112 -3.380) 4.067 2.137 ( 0.501 -0.896 1.543) 1.854 2.166 ( -2.939 -0.237 -0.828) 3.063 2.210 ( 2.746 -0.020 1.189) 2.992 2.223 ( -0.687 0.521 0.206) 0.886 2.344 ( -1.485 -1.264 -0.231) 1.963 2.347 ( 0.712 -1.593 -0.592) 1.843 2.534 ( 0.333 4.058 1.093) 4.216 2.559 ( -0.229 3.447 -0.902) 3.570 2.719 ( -0.275 1.237 0.536) 1.375 2.736 ( -1.286 1.776 -0.924) 2.379 2.820 ( 3.757 -1.392 0.461) 4.033 2.827 ( -4.312 -1.060 -0.102) 4.442 3.042 ( -3.858 0.588 2.361) 4.561 3.091 ( -1.274 -4.785 0.539) 4.981 3.110 ( -1.904 -0.463 -2.517) 3.190 3.120 ( 0.664 -1.497 -1.391) 2.149 3.314 ( -7.888 -1.192 4.509) 9.164 3.405 ( 12.152 -3.129 -3.360) 12.991 3.616 ( -2.880 0.495 2.413) 3.790 3.679 ( 1.513 1.607 -2.767) 3.539 ======================= Grid point 5 (5/32) ======================= q-point: ( 0.00 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( -2.941 2.941 -7.602) 8.666 0.446 ( -5.507 5.507 -6.764) 10.316 0.678 ( 0.163 -0.163 1.627) 1.643 0.745 ( 1.087 -1.087 -5.017) 5.247 0.788 ( 1.053 -1.053 2.574) 2.974 0.793 ( -3.652 3.652 -2.559) 5.764 0.828 ( -0.745 0.745 2.313) 2.541 0.839 ( -8.198 8.198 -6.787) 13.434 0.869 ( -2.444 2.444 -0.636) 3.515 0.878 ( -3.183 3.183 -2.154) 4.991 0.934 ( -0.333 0.333 -1.462) 1.536 0.987 ( -1.617 1.617 1.049) 2.516 1.360 ( 1.542 -1.542 0.407) 2.218 1.362 ( 1.432 -1.432 1.718) 2.656 1.430 ( 4.594 -4.594 -1.497) 6.667 1.467 ( 4.291 -4.291 -3.601) 7.057 1.572 ( 1.398 -1.398 1.530) 2.499 1.619 ( 5.756 -5.756 -0.811) 8.180 1.632 ( 1.488 -1.488 -0.758) 2.237 1.651 ( 4.179 -4.179 1.292) 6.049 1.675 ( 0.343 -0.343 2.614) 2.658 1.685 ( 2.378 -2.378 -0.021) 3.362 1.793 ( -2.215 2.215 -0.030) 3.133 1.805 ( 1.770 -1.770 -1.884) 3.133 1.854 ( 1.356 -1.356 -0.147) 1.924 1.898 ( 1.406 -1.406 0.201) 1.999 1.902 ( -1.213 1.213 1.646) 2.377 2.005 ( -3.757 3.757 -0.858) 5.382 2.038 ( -1.059 1.059 -1.344) 2.013 2.056 ( -1.271 1.271 1.836) 2.569 2.115 ( -4.628 4.628 2.036) 6.855 2.294 ( 2.121 -2.121 0.206) 3.006 2.419 ( 1.892 -1.892 2.309) 3.534 2.431 ( 1.610 -1.610 -0.676) 2.375 2.466 ( -2.356 2.356 -0.808) 3.429 2.510 ( -3.400 3.400 2.143) 5.264 2.712 ( 1.223 -1.223 0.024) 1.730 2.747 ( 0.311 -0.311 1.899) 1.949 2.790 ( -0.135 0.135 1.627) 1.638 2.858 ( -8.747 8.747 11.909) 17.171 2.946 ( -3.152 3.152 5.001) 6.699 2.998 ( -4.665 4.665 0.940) 6.664 3.040 ( -2.914 2.914 -1.089) 4.262 3.098 ( -0.254 0.254 2.496) 2.522 3.192 ( 4.020 -4.020 -0.610) 5.718 3.391 ( -3.962 3.962 1.317) 5.756 3.751 ( 1.857 -1.857 -0.821) 2.752 3.840 ( 7.973 -7.973 -5.558) 12.571 ======================= Grid point 6 (6/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 1.278 1.278 0.000) 1.807 0.607 ( 2.486 2.486 0.000) 3.515 0.666 ( 0.455 0.455 0.000) 0.644 0.696 ( 1.954 1.954 0.000) 2.764 0.772 ( -1.523 -1.523 0.000) 2.154 0.778 ( -0.078 -0.078 0.000) 0.110 0.845 ( -0.428 -0.428 0.000) 0.605 0.860 ( -2.668 -2.668 0.000) 3.774 0.925 ( -6.503 -6.503 0.000) 9.197 1.007 ( 1.578 1.578 0.000) 2.231 1.026 ( 5.009 5.009 0.000) 7.084 1.166 ( 2.987 2.987 0.000) 4.224 1.233 ( -3.610 -3.610 0.000) 5.105 1.254 ( -3.889 -3.889 0.000) 5.500 1.271 ( -4.954 -4.954 0.000) 7.006 1.354 ( 0.580 0.580 0.000) 0.820 1.463 ( -5.926 -5.926 0.000) 8.381 1.478 ( 9.687 9.687 0.000) 13.699 1.501 ( -2.041 -2.041 0.000) 2.886 1.624 ( -1.374 -1.374 0.000) 1.944 1.645 ( -0.742 -0.742 0.000) 1.049 1.724 ( 2.528 2.528 0.000) 3.574 1.727 ( -2.435 -2.435 0.000) 3.443 1.780 ( 2.407 2.407 0.000) 3.404 1.824 ( -0.398 -0.398 0.000) 0.563 1.967 ( 0.805 0.805 0.000) 1.139 2.013 ( 0.846 0.846 0.000) 1.196 2.031 ( -0.641 -0.641 0.000) 0.906 2.040 ( 2.825 2.825 0.000) 3.995 2.127 ( 1.795 1.795 0.000) 2.538 2.194 ( -2.926 -2.926 0.000) 4.138 2.232 ( 0.982 0.982 0.000) 1.389 2.351 ( -1.906 -1.906 0.000) 2.695 2.351 ( -2.510 -2.510 0.000) 3.549 2.574 ( 3.367 3.367 0.000) 4.762 2.649 ( 2.811 2.811 0.000) 3.975 2.703 ( -0.000 -0.000 0.000) 0.001 2.732 ( -0.616 -0.616 0.000) 0.871 2.834 ( 0.677 0.677 0.000) 0.957 2.948 ( -6.395 -6.395 0.000) 9.044 2.951 ( -1.130 -1.130 0.000) 1.598 3.058 ( -3.579 -3.579 0.000) 5.062 3.112 ( 1.150 1.150 0.000) 1.626 3.198 ( 4.731 4.731 0.000) 6.691 3.261 ( -5.668 -5.668 0.000) 8.015 3.262 ( 2.014 2.014 0.000) 2.848 3.623 ( -2.199 -2.199 0.000) 3.109 3.746 ( 0.625 0.625 0.000) 0.884 ======================= Grid point 7 (7/32) ======================= q-point: ( 0.00 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 2.072 -2.072 -4.038) 4.989 0.649 ( -0.782 0.782 3.471) 3.643 0.670 ( -0.355 0.355 -1.062) 1.175 0.774 ( -0.355 0.355 -1.282) 1.377 0.790 ( 1.182 -1.182 -5.376) 5.630 0.818 ( -0.089 0.089 0.070) 0.144 0.851 ( 1.967 -1.967 -0.450) 2.818 0.901 ( -1.819 1.819 -4.208) 4.932 0.950 ( 2.269 -2.269 0.587) 3.263 0.973 ( 12.341 -12.341 -0.933) 17.477 1.051 ( -3.289 3.289 1.463) 4.877 1.126 ( -0.916 0.916 0.845) 1.546 1.214 ( 4.269 -4.269 0.023) 6.038 1.274 ( 1.843 -1.843 0.255) 2.619 1.325 ( 2.496 -2.496 -1.593) 3.872 1.400 ( -3.266 3.266 1.413) 4.830 1.403 ( 6.916 -6.916 0.457) 9.792 1.433 ( 0.046 -0.046 2.569) 2.570 1.554 ( -3.071 3.071 -2.395) 4.959 1.577 ( 0.861 -0.861 3.123) 3.352 1.608 ( -0.867 0.867 0.823) 1.477 1.734 ( -1.749 1.749 -3.001) 3.889 1.793 ( 0.218 -0.218 -2.142) 2.164 1.844 ( 3.235 -3.235 -2.481) 5.204 1.883 ( -1.480 1.480 1.763) 2.737 1.888 ( -4.019 4.019 0.460) 5.702 1.906 ( -1.251 1.251 -0.498) 1.838 2.023 ( -0.371 0.371 2.251) 2.311 2.113 ( -0.134 0.134 -2.118) 2.127 2.123 ( 0.739 -0.739 2.452) 2.665 2.184 ( -2.715 2.715 -1.011) 3.970 2.270 ( 2.501 -2.501 2.340) 4.241 2.279 ( -0.647 0.647 -1.218) 1.524 2.350 ( 2.681 -2.681 -0.245) 3.800 2.594 ( -2.916 2.916 -0.505) 4.155 2.622 ( -3.426 3.426 0.701) 4.896 2.707 ( -0.303 0.303 -0.164) 0.458 2.744 ( -1.904 1.904 -0.242) 2.704 2.749 ( 0.110 -0.110 1.847) 1.854 2.890 ( -1.463 1.463 3.536) 4.097 2.936 ( 6.207 -6.207 0.323) 8.784 3.018 ( -2.726 2.726 -0.134) 3.857 3.051 ( -0.430 0.430 1.576) 1.689 3.116 ( -2.897 2.897 3.033) 5.097 3.229 ( -2.270 2.270 -2.624) 4.146 3.475 ( 4.494 -4.494 -3.284) 7.154 3.613 ( 2.251 -2.251 3.263) 4.559 3.719 ( 0.542 -0.542 -2.278) 2.403 ======================= Grid point 9 (8/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 0.000 0.000 0.000) 0.000 0.461 ( 0.000 0.000 0.000) 0.000 0.613 ( 0.000 0.000 0.000) 0.000 0.688 ( 0.000 0.000 0.000) 0.000 0.758 ( 0.000 0.000 0.000) 0.000 0.810 ( 0.000 0.000 0.000) 0.000 0.819 ( 0.000 0.000 0.000) 0.000 0.842 ( 0.000 0.000 0.000) 0.000 0.843 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.522 ( -0.000 -0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.720 ( -0.000 -0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.745 ( -0.000 -0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 19 (9/32) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( -13.078 0.000 -0.000) 13.078 0.323 ( -15.923 0.000 -0.000) 15.923 0.433 ( -22.202 0.000 -0.000) 22.202 0.678 ( -0.342 0.000 -0.000) 0.342 0.703 ( 2.430 -0.000 0.000) 2.430 0.784 ( -7.084 0.000 -0.000) 7.084 0.829 ( 2.028 -0.000 0.000) 2.028 0.855 ( -1.100 0.000 -0.000) 1.100 0.856 ( 1.222 -0.000 0.000) 1.222 0.858 ( -1.650 0.000 -0.000) 1.650 0.956 ( 0.537 -0.000 0.000) 0.537 0.986 ( -2.537 0.000 -0.000) 2.537 1.402 ( 3.119 -0.000 0.000) 3.119 1.406 ( 5.718 -0.000 0.000) 5.718 1.429 ( 1.882 -0.000 0.000) 1.882 1.490 ( 0.759 -0.000 0.000) 0.759 1.617 ( 8.103 -0.000 0.000) 8.103 1.629 ( 6.071 -0.000 0.000) 6.071 1.658 ( 4.428 -0.000 0.000) 4.428 1.669 ( -4.938 0.000 -0.000) 4.938 1.689 ( 0.647 -0.000 0.000) 0.647 1.713 ( 3.314 -0.000 0.000) 3.314 1.795 ( 2.376 -0.000 0.000) 2.376 1.805 ( -0.331 0.000 -0.000) 0.331 1.871 ( 5.059 -0.000 0.000) 5.059 1.877 ( -3.753 0.000 -0.000) 3.753 1.918 ( -3.332 0.000 -0.000) 3.332 1.988 ( -0.973 0.000 -0.000) 0.973 2.015 ( -1.367 0.000 -0.000) 1.367 2.031 ( -2.404 0.000 -0.000) 2.404 2.171 ( -0.579 0.000 -0.000) 0.579 2.345 ( -6.118 0.000 -0.000) 6.118 2.352 ( 2.426 -0.000 0.000) 2.426 2.435 ( 1.831 -0.000 0.000) 1.831 2.468 ( 2.063 -0.000 0.000) 2.063 2.525 ( 1.476 -0.000 0.000) 1.476 2.743 ( 1.662 -0.000 0.000) 1.662 2.784 ( 1.135 -0.000 0.000) 1.135 2.788 ( 1.747 -0.000 0.000) 1.747 2.925 ( -2.018 0.000 -0.000) 2.018 2.930 ( -9.162 0.000 -0.000) 9.162 2.999 ( -5.378 0.000 -0.000) 5.378 3.098 ( 0.180 -0.000 0.000) 0.180 3.169 ( -1.320 0.000 -0.000) 1.320 3.251 ( 1.679 -0.000 0.000) 1.679 3.524 ( 4.898 -0.000 0.000) 4.898 3.675 ( 0.630 -0.000 0.000) 0.630 3.761 ( 2.191 -0.000 0.000) 2.191 ======================= Grid point 20 (10/32) ======================= q-point: ( 0.08 0.25 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 7.327 -0.000 8.071) 10.901 0.427 ( 11.774 -0.000 7.025) 13.711 0.659 ( 12.923 -0.000 14.007) 19.058 0.679 ( -0.561 0.000 -2.641) 2.700 0.765 ( -0.789 -0.000 6.578) 6.625 0.794 ( 0.973 -0.000 -1.876) 2.113 0.808 ( 0.818 -0.000 -0.200) 0.842 0.814 ( 2.959 -0.000 -2.909) 4.150 0.826 ( 0.849 -0.000 -0.976) 1.293 0.894 ( 3.751 -0.000 4.232) 5.655 0.936 ( -0.456 0.000 -1.832) 1.888 0.978 ( 3.128 -0.000 -0.540) 3.174 1.347 ( -3.590 0.000 -3.305) 4.880 1.399 ( 0.087 0.000 -0.801) 0.806 1.477 ( -5.438 0.000 2.056) 5.813 1.544 ( -2.233 0.000 3.888) 4.483 1.583 ( -6.403 0.000 -1.333) 6.541 1.619 ( -1.463 0.000 -0.886) 1.711 1.641 ( -6.562 0.000 -0.247) 6.567 1.680 ( -1.572 0.000 -1.050) 1.890 1.717 ( -1.448 0.000 2.687) 3.053 1.737 ( -1.790 0.000 -2.106) 2.764 1.745 ( 0.081 -0.000 2.056) 2.058 1.853 ( 0.120 -0.000 1.313) 1.319 1.867 ( 1.831 -0.000 -0.929) 2.053 1.868 ( -5.086 0.000 -0.217) 5.090 1.934 ( 4.396 -0.000 0.970) 4.502 1.953 ( -2.369 0.000 -1.316) 2.710 1.982 ( 8.209 -0.000 -7.166) 10.896 2.041 ( 5.962 -0.000 -2.275) 6.381 2.085 ( 4.624 -0.000 3.128) 5.583 2.341 ( -3.536 0.000 -1.194) 3.732 2.364 ( 4.157 -0.000 0.145) 4.160 2.438 ( -2.209 0.000 -2.466) 3.311 2.456 ( -1.041 0.000 1.491) 1.818 2.500 ( 0.117 0.000 -1.727) 1.731 2.702 ( 12.475 -0.000 -11.422) 16.914 2.743 ( -1.769 0.000 -0.018) 1.769 2.764 ( -1.206 0.000 -1.851) 2.209 2.812 ( 7.346 -0.000 -6.360) 9.717 2.889 ( 7.530 -0.000 -2.717) 8.005 2.939 ( 1.001 -0.000 -0.004) 1.001 3.021 ( 6.923 -0.000 1.161) 7.020 3.097 ( -0.184 0.000 -2.903) 2.909 3.255 ( -1.851 0.000 0.341) 1.882 3.326 ( 4.701 -0.000 -1.217) 4.856 3.769 ( -2.199 0.000 0.738) 2.319 3.933 ( -12.236 0.000 5.937) 13.600 ======================= Grid point 21 (11/32) ======================= q-point: ( 0.08 -0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -4.330 0.000 -2.641) 5.072 0.662 ( 0.959 -0.000 -0.128) 0.968 0.704 ( 1.778 -0.000 -1.187) 2.138 0.789 ( -2.063 0.000 2.750) 3.437 0.835 ( -3.962 0.000 -4.115) 5.712 0.856 ( -2.083 0.000 -1.252) 2.430 0.906 ( 0.092 -0.000 2.046) 2.048 0.937 ( 1.002 -0.000 3.959) 4.084 1.012 ( -4.441 0.000 0.515) 4.470 1.024 ( 6.190 -0.000 1.577) 6.388 1.129 ( -8.128 0.000 -3.658) 8.913 1.185 ( 8.351 -0.000 1.214) 8.439 1.245 ( -2.818 0.000 -3.278) 4.322 1.334 ( 1.447 -0.000 4.007) 4.261 1.385 ( -5.812 0.000 -0.356) 5.823 1.385 ( 4.790 -0.000 -0.321) 4.800 1.430 ( -2.954 0.000 -0.637) 3.022 1.437 ( 2.719 -0.000 -0.209) 2.727 1.549 ( -4.302 0.000 -1.641) 4.604 1.570 ( 2.130 -0.000 0.646) 2.226 1.626 ( -2.242 0.000 0.899) 2.415 1.652 ( 2.067 -0.000 2.776) 3.461 1.703 ( -3.500 0.000 -2.660) 4.396 1.757 ( 2.005 -0.000 1.316) 2.398 1.835 ( -0.409 0.000 -3.148) 3.175 1.874 ( 1.130 -0.000 1.582) 1.944 1.880 ( 3.307 -0.000 -1.625) 3.685 1.957 ( -1.600 0.000 4.012) 4.319 2.143 ( -1.136 0.000 -0.694) 1.331 2.158 ( 5.393 -0.000 0.559) 5.422 2.208 ( 1.520 -0.000 -1.348) 2.032 2.219 ( -3.690 0.000 -0.183) 3.695 2.354 ( 1.628 -0.000 -0.070) 1.629 2.362 ( -1.185 0.000 0.731) 1.392 2.493 ( -0.656 0.000 -1.400) 1.546 2.521 ( -0.372 0.000 0.882) 0.957 2.703 ( 0.907 -0.000 -0.256) 0.942 2.718 ( 0.755 -0.000 0.967) 1.227 2.836 ( -3.876 0.000 -0.249) 3.884 2.836 ( 4.458 -0.000 -0.237) 4.465 3.027 ( 4.491 -0.000 -2.447) 5.114 3.097 ( 0.984 -0.000 3.705) 3.834 3.146 ( 4.165 -0.000 -0.759) 4.234 3.165 ( -2.492 0.000 0.827) 2.625 3.324 ( 8.980 -0.000 -5.563) 10.564 3.436 ( -12.562 0.000 4.079) 13.208 3.610 ( 3.723 -0.000 -1.871) 4.167 3.661 ( -2.784 0.000 2.399) 3.675 ======================= Grid point 23 (12/32) ======================= q-point: ( 0.08 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 11.390 -2.800 3.162) 12.148 0.586 ( 9.056 -2.541 4.454) 10.407 0.674 ( -0.137 0.418 0.865) 0.970 0.724 ( -1.265 -1.402 3.618) 4.081 0.771 ( -0.451 -0.799 -2.618) 2.774 0.810 ( 0.909 -0.124 1.316) 1.604 0.860 ( 2.265 -1.608 -0.552) 2.833 0.893 ( 0.323 -2.180 -1.302) 2.559 0.948 ( 4.415 1.442 -0.015) 4.645 0.981 ( 3.512 1.946 3.063) 5.050 1.037 ( 6.277 4.159 3.195) 8.179 1.099 ( 9.645 0.439 0.315) 9.660 1.312 ( -3.915 0.802 -1.746) 4.361 1.335 ( -2.042 -4.162 -0.216) 4.641 1.362 ( 0.463 -0.989 0.300) 1.133 1.402 ( -12.134 -8.282 1.596) 14.777 1.409 ( -1.192 -0.844 2.861) 3.213 1.513 ( -3.716 0.276 -1.159) 3.902 1.560 ( -6.014 -4.467 -0.384) 7.501 1.619 ( -2.295 -0.954 -0.356) 2.510 1.650 ( -0.525 2.557 -0.898) 2.761 1.653 ( -0.419 -1.231 -0.928) 1.598 1.754 ( -4.485 0.328 0.969) 4.600 1.797 ( -1.631 0.693 1.639) 2.414 1.839 ( 0.225 0.849 1.102) 1.409 1.899 ( 1.061 0.760 -2.112) 2.483 1.924 ( 1.001 0.693 -2.953) 3.194 1.988 ( -2.667 3.465 0.575) 4.410 2.103 ( 3.426 1.337 0.077) 3.679 2.122 ( 4.348 -2.264 1.497) 5.125 2.191 ( 2.540 1.349 -0.811) 2.988 2.241 ( -2.863 -1.365 -0.248) 3.181 2.370 ( -2.701 -1.700 -2.023) 3.778 2.388 ( -2.336 -1.292 0.431) 2.704 2.515 ( 2.103 3.161 0.722) 3.865 2.547 ( 0.727 5.431 -0.638) 5.516 2.730 ( 0.298 -0.684 -0.604) 0.960 2.739 ( 2.111 -1.307 -0.222) 2.492 2.768 ( -1.669 2.374 -1.676) 3.352 2.925 ( -4.147 0.764 -0.562) 4.254 3.032 ( 6.193 1.165 -4.944) 8.009 3.081 ( 3.391 1.100 -4.922) 6.077 3.104 ( 0.227 -1.468 -1.930) 2.435 3.125 ( -1.330 -4.864 0.321) 5.052 3.175 ( 9.011 -0.173 0.366) 9.021 3.429 ( -1.557 0.068 3.403) 3.743 3.679 ( -5.186 -1.939 1.821) 5.828 3.710 ( -3.597 -0.062 -0.425) 3.622 ======================= Grid point 25 (13/32) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( -8.839 16.097 -0.000) 18.364 0.534 ( 3.635 7.597 -0.000) 8.422 0.659 ( 0.206 -0.932 0.000) 0.954 0.686 ( -0.082 0.411 -0.000) 0.419 0.793 ( -0.490 -0.295 -0.000) 0.572 0.805 ( -1.890 0.045 -0.000) 1.891 0.868 ( -2.014 1.290 -0.000) 2.391 0.911 ( -1.892 1.356 -0.000) 2.328 0.932 ( 2.451 4.824 -0.000) 5.411 0.948 ( 2.647 5.752 -0.000) 6.332 0.993 ( 4.253 9.461 -0.000) 10.373 1.098 ( 1.476 8.230 -0.000) 8.361 1.335 ( -5.238 -1.028 -0.000) 5.338 1.341 ( -2.223 -5.791 0.000) 6.204 1.354 ( -1.049 1.148 -0.000) 1.555 1.368 ( 1.561 1.178 0.000) 1.955 1.384 ( -8.107 -12.033 0.000) 14.509 1.530 ( 0.213 -4.697 0.000) 4.702 1.565 ( -2.558 -8.078 0.000) 8.474 1.625 ( 0.439 1.386 -0.000) 1.454 1.651 ( -0.723 -2.384 0.000) 2.491 1.702 ( -0.818 -5.277 0.000) 5.340 1.718 ( 0.591 -1.461 0.000) 1.576 1.783 ( -0.181 1.599 -0.000) 1.610 1.818 ( 1.240 -1.804 0.000) 2.189 1.928 ( 2.473 -1.187 0.000) 2.743 1.956 ( 2.617 -0.370 0.000) 2.643 2.003 ( -0.079 1.594 -0.000) 1.596 2.079 ( -2.030 3.729 -0.000) 4.246 2.101 ( 0.936 4.252 -0.000) 4.354 2.204 ( 1.731 0.803 0.000) 1.908 2.250 ( -2.861 -3.342 0.000) 4.399 2.381 ( -0.929 -1.840 0.000) 2.061 2.396 ( -1.762 -3.013 0.000) 3.491 2.505 ( 3.420 1.931 0.000) 3.927 2.555 ( 5.874 0.376 0.000) 5.886 2.737 ( -2.260 3.197 -0.000) 3.915 2.742 ( -0.343 -1.497 0.000) 1.535 2.790 ( 2.736 -1.983 0.000) 3.379 2.928 ( 1.129 -4.433 0.000) 4.574 3.071 ( 0.791 0.266 0.000) 0.834 3.114 ( -6.182 -1.593 -0.000) 6.384 3.122 ( -2.399 0.274 -0.000) 2.415 3.165 ( -0.299 13.006 -0.000) 13.010 3.223 ( 1.629 1.891 -0.000) 2.496 3.352 ( -3.358 -8.240 0.000) 8.898 3.655 ( -1.098 -2.182 0.000) 2.443 3.722 ( 1.756 -1.565 0.000) 2.352 ======================= Grid point 26 (14/32) ======================= q-point: ( 0.08 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 13.957 -16.110 1.264) 21.353 0.635 ( -8.276 -11.775 -0.206) 14.394 0.676 ( -1.668 -4.800 2.591) 5.704 0.684 ( -0.968 0.846 1.665) 2.104 0.745 ( 3.985 3.042 -1.694) 5.292 0.779 ( 0.011 0.051 -3.130) 3.131 0.831 ( 0.050 0.271 0.359) 0.453 0.843 ( -0.187 -2.422 -0.702) 2.529 0.883 ( 3.768 -4.591 2.381) 6.399 0.963 ( -1.900 -2.843 -4.267) 5.468 1.121 ( -3.291 -0.651 -0.074) 3.356 1.130 ( 2.280 -0.192 -0.602) 2.366 1.206 ( -4.702 -1.353 1.472) 5.109 1.225 ( 3.476 -0.232 -0.030) 3.484 1.276 ( 3.578 -1.390 2.201) 4.425 1.338 ( -2.702 -1.041 -2.698) 3.958 1.404 ( 0.923 -0.828 3.635) 3.841 1.476 ( -1.321 1.576 -2.348) 3.122 1.561 ( -1.383 0.999 2.565) 3.080 1.616 ( -1.214 0.180 -1.565) 1.989 1.680 ( -5.705 1.808 1.556) 6.184 1.704 ( 9.245 4.288 -0.290) 10.195 1.766 ( 0.067 1.995 -1.417) 2.448 1.769 ( 1.715 2.005 -0.883) 2.782 1.882 ( 1.099 1.882 2.782) 3.534 1.935 ( -1.354 2.167 -1.657) 3.046 1.980 ( -4.706 2.968 -0.083) 5.564 1.996 ( 2.408 1.956 -1.444) 3.422 2.104 ( 1.073 -2.366 1.342) 2.924 2.139 ( -1.434 -2.143 -1.215) 2.850 2.207 ( 3.394 -0.169 1.968) 3.927 2.239 ( -2.449 1.019 -0.226) 2.662 2.306 ( 0.742 -2.336 -0.660) 2.538 2.309 ( -1.298 -1.996 -0.525) 2.438 2.629 ( 1.362 5.066 0.382) 5.260 2.637 ( -1.421 4.346 -0.338) 4.585 2.738 ( 0.483 0.571 1.331) 1.527 2.775 ( -2.838 1.023 -1.696) 3.461 2.785 ( 5.545 -2.111 0.538) 5.957 2.797 ( -5.029 -1.237 -0.541) 5.207 2.965 ( -2.601 -5.816 1.257) 6.494 2.993 ( 1.277 -4.927 -0.966) 5.181 3.127 ( -3.635 3.246 1.450) 5.084 3.154 ( -0.397 1.927 -0.078) 1.969 3.284 ( -2.648 -1.466 0.630) 3.091 3.324 ( 7.593 -4.644 -2.230) 9.176 3.622 ( -1.430 0.096 3.778) 4.041 3.709 ( 0.370 1.207 -3.397) 3.624 ======================= Grid point 28 (15/32) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -17.524 15.735 -0.000) 23.552 0.615 ( -0.073 -0.877 0.000) 0.880 0.661 ( -15.929 -6.002 -0.000) 17.023 0.665 ( 0.639 -0.099 0.000) 0.647 0.769 ( 2.375 4.145 -0.000) 4.777 0.807 ( 0.089 1.628 -0.000) 1.631 0.829 ( -1.438 1.359 -0.000) 1.979 0.849 ( -2.831 1.708 -0.000) 3.307 0.868 ( -3.025 0.176 -0.000) 3.030 1.028 ( -0.453 -0.385 -0.000) 0.594 1.115 ( 2.726 0.454 0.000) 2.764 1.163 ( -1.357 -2.484 0.000) 2.831 1.164 ( -2.464 -3.675 0.000) 4.425 1.217 ( 0.286 1.579 -0.000) 1.605 1.257 ( -2.240 5.435 -0.000) 5.879 1.350 ( -2.615 -0.958 -0.000) 2.785 1.374 ( -0.850 -2.622 0.000) 2.756 1.495 ( 1.841 1.615 0.000) 2.449 1.535 ( 2.622 -6.480 0.000) 6.990 1.631 ( 0.142 -1.525 0.000) 1.531 1.656 ( -1.577 -4.125 0.000) 4.416 1.705 ( 5.217 11.510 -0.000) 12.638 1.781 ( 3.987 2.574 0.000) 4.746 1.805 ( 1.123 -0.919 0.000) 1.451 1.837 ( 2.413 2.522 -0.000) 3.491 1.954 ( 2.707 -1.938 0.000) 3.329 1.978 ( 1.856 -3.227 0.000) 3.723 2.016 ( -0.522 -0.990 0.000) 1.119 2.095 ( -0.367 0.792 -0.000) 0.873 2.151 ( -1.667 -1.194 -0.000) 2.050 2.181 ( -0.749 3.387 -0.000) 3.469 2.233 ( 1.051 -1.150 0.000) 1.558 2.315 ( -2.041 -1.666 -0.000) 2.635 2.321 ( -2.000 0.150 -0.000) 2.006 2.624 ( 5.447 1.378 0.000) 5.619 2.641 ( 3.984 -1.485 0.000) 4.252 2.722 ( 0.104 -0.220 0.000) 0.243 2.778 ( -2.047 5.302 -0.000) 5.683 2.794 ( -2.486 -6.237 0.000) 6.714 2.807 ( 3.446 -2.814 0.000) 4.449 2.949 ( -6.022 -3.643 -0.000) 7.038 3.002 ( -3.684 0.879 -0.000) 3.787 3.115 ( 1.544 -1.367 0.000) 2.062 3.141 ( -1.303 -6.155 0.000) 6.291 3.286 ( 2.628 0.056 0.000) 2.629 3.354 ( -4.844 10.249 -0.000) 11.336 3.573 ( -1.038 -2.718 0.000) 2.909 3.751 ( 1.442 -0.011 0.000) 1.442 ======================= Grid point 33 (16/32) ======================= q-point: ( 0.08 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -1.546 -5.037 0.257) 5.276 0.640 ( 0.771 -3.133 0.548) 3.273 0.697 ( -5.645 -6.227 4.097) 9.350 0.753 ( 1.237 1.382 1.258) 2.242 0.811 ( -1.095 -0.808 0.312) 1.396 0.830 ( -1.465 -0.486 3.298) 3.642 0.856 ( -0.625 0.576 -0.811) 1.175 0.894 ( 0.901 -3.641 2.091) 4.294 0.953 ( 1.675 -2.410 0.617) 2.999 1.007 ( -0.273 -4.179 -0.602) 4.231 1.088 ( 4.063 -0.624 0.952) 4.220 1.135 ( -4.041 -5.914 2.757) 7.675 1.261 ( 0.899 3.026 -2.888) 4.278 1.333 ( -2.596 5.485 0.240) 6.073 1.365 ( -1.466 -1.279 0.056) 1.947 1.437 ( -1.035 4.858 -0.503) 4.992 1.442 ( -6.985 9.673 0.506) 11.942 1.498 ( -0.173 4.064 0.441) 4.092 1.560 ( -6.169 3.937 0.653) 7.347 1.597 ( -0.847 1.103 -2.302) 2.689 1.624 ( -2.326 0.503 0.159) 2.385 1.701 ( 1.749 -1.869 4.316) 5.018 1.777 ( 1.659 4.168 0.988) 4.593 1.829 ( 1.692 -3.506 -1.052) 4.033 1.843 ( 1.280 5.155 1.583) 5.542 1.852 ( 1.278 1.160 -1.609) 2.360 1.887 ( 1.216 0.821 -0.248) 1.488 1.988 ( 2.245 -0.619 -1.466) 2.752 2.107 ( 2.500 -3.234 0.878) 4.181 2.138 ( -1.363 -0.523 -3.131) 3.455 2.146 ( 1.073 -4.474 0.360) 4.615 2.265 ( 0.026 0.744 1.394) 1.580 2.324 ( -2.114 0.835 -1.606) 2.783 2.398 ( -1.838 3.048 0.582) 3.607 2.525 ( 3.889 -1.626 -0.276) 4.225 2.537 ( 3.714 -1.589 0.152) 4.043 2.711 ( 1.322 -0.642 -1.203) 1.899 2.728 ( -0.299 -0.806 -0.564) 1.029 2.740 ( 0.111 -2.129 -0.523) 2.195 2.851 ( 1.412 -7.380 -5.360) 9.230 2.947 ( 2.247 -0.983 -0.553) 2.514 3.014 ( 1.920 -5.707 -2.323) 6.454 3.066 ( -0.784 -1.175 -1.531) 2.083 3.125 ( -5.666 -1.217 -0.256) 5.800 3.194 ( 1.215 -3.107 0.975) 3.476 3.473 ( 2.458 -4.350 0.815) 5.063 3.713 ( -5.209 11.576 1.233) 12.754 3.729 ( -0.467 2.968 1.545) 3.379 ======================= Grid point 37 (17/32) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( -9.458 0.000 -0.000) 9.458 0.606 ( -12.436 0.000 -0.000) 12.436 0.658 ( 1.406 -0.000 0.000) 1.406 0.685 ( -0.450 0.000 -0.000) 0.450 0.796 ( 0.978 -0.000 0.000) 0.978 0.835 ( -0.353 0.000 -0.000) 0.353 0.852 ( -19.284 0.000 -0.000) 19.284 0.896 ( -2.027 0.000 -0.000) 2.027 0.923 ( -5.938 0.000 -0.000) 5.938 0.924 ( -5.769 0.000 -0.000) 5.769 0.958 ( -1.558 0.000 -0.000) 1.558 1.091 ( -7.811 0.000 -0.000) 7.811 1.343 ( 0.599 -0.000 0.000) 0.599 1.362 ( 5.698 -0.000 0.000) 5.698 1.376 ( -0.779 0.000 -0.000) 0.779 1.436 ( 8.673 -0.000 0.000) 8.673 1.455 ( 2.357 -0.000 0.000) 2.357 1.509 ( 5.373 -0.000 0.000) 5.373 1.581 ( 7.337 -0.000 0.000) 7.337 1.615 ( 1.295 -0.000 0.000) 1.295 1.669 ( 1.629 -0.000 0.000) 1.629 1.731 ( 7.535 -0.000 0.000) 7.535 1.742 ( 2.648 -0.000 0.000) 2.648 1.751 ( -2.552 0.000 -0.000) 2.552 1.792 ( 2.241 -0.000 0.000) 2.241 1.918 ( -0.269 0.000 -0.000) 0.269 1.922 ( 2.165 -0.000 0.000) 2.165 2.009 ( -0.945 0.000 -0.000) 0.945 2.089 ( -4.924 0.000 -0.000) 4.924 2.107 ( -4.866 0.000 -0.000) 4.866 2.180 ( -0.236 0.000 -0.000) 0.236 2.299 ( 4.876 -0.000 0.000) 4.876 2.384 ( 1.847 -0.000 0.000) 1.847 2.414 ( 3.138 -0.000 0.000) 3.138 2.465 ( 1.617 -0.000 0.000) 1.617 2.470 ( -4.814 0.000 -0.000) 4.814 2.746 ( 2.377 -0.000 0.000) 2.377 2.760 ( 1.407 -0.000 0.000) 1.407 2.766 ( -2.859 0.000 -0.000) 2.859 2.914 ( 3.141 -0.000 0.000) 3.141 3.060 ( -0.130 0.000 -0.000) 0.130 3.133 ( -2.618 0.000 -0.000) 2.618 3.173 ( -15.008 0.000 -0.000) 15.008 3.196 ( -1.691 0.000 -0.000) 1.691 3.210 ( 2.552 -0.000 0.000) 2.552 3.386 ( 9.028 -0.000 0.000) 9.028 3.668 ( -0.215 0.000 -0.000) 0.215 3.695 ( 4.530 -0.000 0.000) 4.530 ======================= Grid point 38 (18/32) ======================= q-point: ( 0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( -0.000 -0.000 10.577) 10.577 0.286 ( -0.000 -0.000 10.577) 10.577 0.495 ( -0.000 -0.000 21.025) 21.025 0.686 ( 0.000 0.000 -4.276) 4.276 0.757 ( -0.000 -0.000 2.688) 2.688 0.757 ( -0.000 -0.000 2.688) 2.688 0.793 ( 0.000 0.000 -1.138) 1.138 0.793 ( 0.000 0.000 -1.138) 1.138 0.837 ( 0.000 0.000 -2.605) 2.605 0.882 ( -0.000 -0.000 1.313) 1.313 0.949 ( 0.000 0.000 -1.304) 1.304 0.949 ( 0.000 0.000 -1.304) 1.304 1.388 ( 0.000 0.000 -3.438) 3.438 1.388 ( 0.000 0.000 -3.438) 3.438 1.516 ( -0.000 -0.000 0.176) 0.176 1.576 ( -0.000 -0.000 4.414) 4.414 1.576 ( -0.000 -0.000 4.414) 4.414 1.666 ( -0.000 -0.000 4.448) 4.448 1.666 ( 0.000 0.000 -2.992) 2.992 1.666 ( 0.000 0.000 -2.992) 2.992 1.693 ( -0.000 -0.000 0.082) 0.082 1.738 ( -0.000 -0.000 1.716) 1.716 1.768 ( -0.000 -0.000 3.312) 3.312 1.776 ( 0.000 0.000 -1.063) 1.063 1.845 ( -0.000 -0.000 0.201) 0.201 1.845 ( -0.000 -0.000 0.201) 0.201 1.859 ( -0.000 -0.000 0.235) 0.235 1.923 ( 0.000 0.000 -0.288) 0.288 2.007 ( -0.000 -0.000 2.458) 2.458 2.009 ( -0.000 -0.000 0.447) 0.447 2.009 ( -0.000 -0.000 0.447) 0.447 2.320 ( 0.000 0.000 -4.553) 4.553 2.413 ( -0.000 -0.000 1.236) 1.236 2.413 ( -0.000 -0.000 1.236) 1.236 2.456 ( 0.000 0.000 -4.251) 4.251 2.460 ( 0.000 0.000 -2.447) 2.447 2.494 ( -0.000 -0.000 1.605) 1.605 2.788 ( 0.000 0.000 -1.408) 1.408 2.788 ( 0.000 0.000 -1.408) 1.408 2.798 ( 0.000 0.000 -2.644) 2.644 2.805 ( -0.000 -0.000 0.138) 0.138 2.917 ( -0.000 -0.000 0.560) 0.560 2.917 ( -0.000 -0.000 0.560) 0.560 3.107 ( 0.000 0.000 -3.276) 3.276 3.274 ( -0.000 -0.000 0.483) 0.483 3.274 ( -0.000 -0.000 0.483) 0.483 3.791 ( -0.000 -0.000 0.730) 0.730 4.090 ( -0.000 -0.000 1.050) 1.050 ======================= Grid point 39 (19/32) ======================= q-point: ( 0.17 0.50 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 3.494 -0.000 5.402) 6.433 0.630 ( 3.541 -0.000 -4.642) 5.839 0.742 ( -1.894 0.000 0.733) 2.031 0.793 ( 11.356 -0.000 4.739) 12.305 0.815 ( 3.656 -0.000 -1.765) 4.060 0.849 ( -1.218 0.000 0.796) 1.455 0.870 ( 4.147 -0.000 3.844) 5.655 0.884 ( -1.544 0.000 -0.835) 1.755 0.924 ( 4.108 -0.000 0.383) 4.126 1.014 ( 6.199 -0.000 -0.002) 6.199 1.020 ( 2.117 -0.000 2.495) 3.272 1.201 ( 9.561 -0.000 4.728) 10.666 1.223 ( -3.089 0.000 -2.052) 3.708 1.348 ( -7.862 0.000 -1.217) 7.956 1.400 ( 1.565 -0.000 -1.197) 1.970 1.425 ( -8.064 0.000 -0.364) 8.072 1.499 ( -4.136 0.000 -0.596) 4.179 1.527 ( -5.338 0.000 0.736) 5.389 1.633 ( -0.231 -0.000 2.841) 2.850 1.642 ( -7.333 0.000 0.974) 7.397 1.652 ( -1.354 0.000 1.792) 2.246 1.676 ( -2.811 0.000 0.244) 2.821 1.747 ( -4.056 0.000 -0.038) 4.056 1.820 ( 1.270 -0.000 0.758) 1.479 1.835 ( -7.062 0.000 -1.423) 7.203 1.846 ( 0.130 0.000 -1.743) 1.748 1.865 ( -0.132 0.000 0.295) 0.323 1.960 ( 2.832 -0.000 -1.560) 3.233 2.065 ( 3.951 -0.000 0.813) 4.034 2.129 ( 5.339 -0.000 -0.229) 5.344 2.156 ( -0.439 0.000 -4.327) 4.349 2.268 ( -1.168 0.000 2.033) 2.345 2.345 ( -0.976 0.000 -1.302) 1.627 2.411 ( -2.129 0.000 1.080) 2.387 2.483 ( 1.529 -0.000 -0.311) 1.561 2.499 ( 1.711 -0.000 0.762) 1.873 2.697 ( -0.091 0.000 -1.922) 1.924 2.709 ( 1.065 -0.000 -0.295) 1.105 2.759 ( 2.912 -0.000 -0.286) 2.926 2.836 ( 10.956 -0.000 -6.368) 12.672 2.922 ( -1.356 0.000 -0.411) 1.417 2.993 ( 8.650 -0.000 -1.743) 8.824 3.069 ( 3.184 -0.000 -1.887) 3.701 3.172 ( 6.418 -0.000 -0.438) 6.433 3.212 ( -2.645 0.000 0.100) 2.647 3.436 ( 6.410 -0.000 1.003) 6.488 3.732 ( -3.630 0.000 1.319) 3.862 3.769 ( -13.877 0.000 2.184) 14.048 ======================= Grid point 44 (20/32) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -0.063 -0.063 4.668) 4.669 0.642 ( 4.130 4.130 2.151) 6.225 0.684 ( 0.512 0.512 0.862) 1.126 0.700 ( -0.712 -0.712 1.420) 1.740 0.766 ( -0.313 -0.313 -0.600) 0.745 0.808 ( 0.180 0.180 3.040) 3.051 0.836 ( -0.492 -0.492 -1.271) 1.449 0.844 ( -2.273 -2.273 -0.289) 3.228 0.943 ( -8.690 -8.690 1.449) 12.375 0.973 ( 0.522 0.522 -1.505) 1.676 1.058 ( 3.104 3.104 0.924) 4.485 1.157 ( 2.549 2.549 -0.981) 3.736 1.220 ( -4.951 -4.951 -0.651) 7.031 1.258 ( -3.599 -3.599 0.940) 5.175 1.300 ( -2.728 -2.728 1.272) 4.062 1.385 ( 1.027 1.027 2.134) 2.582 1.434 ( -6.214 -6.214 -2.003) 9.013 1.465 ( 4.354 4.354 -0.476) 6.176 1.525 ( 3.168 3.168 0.835) 4.558 1.608 ( -1.407 -1.407 -0.004) 1.990 1.634 ( -0.615 -0.615 -1.461) 1.700 1.708 ( 3.045 3.045 -0.793) 4.378 1.765 ( 0.298 0.298 -0.112) 0.436 1.776 ( -2.621 -2.621 3.246) 4.927 1.859 ( 1.070 1.070 2.257) 2.717 1.940 ( 2.822 2.822 -3.655) 5.412 1.943 ( 0.790 0.790 -2.046) 2.331 2.060 ( -0.133 -0.133 2.271) 2.278 2.061 ( 0.188 0.188 -0.666) 0.717 2.142 ( 2.058 2.058 1.294) 3.185 2.179 ( -1.854 -1.854 -1.296) 2.925 2.247 ( 1.192 1.192 1.361) 2.167 2.325 ( -2.522 -2.522 -2.181) 4.181 2.350 ( -2.273 -2.273 -0.129) 3.218 2.581 ( 3.219 3.219 0.553) 4.586 2.640 ( 2.989 2.989 -0.762) 4.295 2.704 ( 0.124 0.124 0.097) 0.200 2.737 ( 0.151 0.151 0.348) 0.409 2.799 ( 0.264 0.264 -2.453) 2.481 2.944 ( -0.857 -0.857 -0.895) 1.507 2.944 ( -6.319 -6.319 -0.328) 8.942 3.043 ( -2.246 -2.246 -1.419) 3.478 3.118 ( 3.125 3.125 -4.822) 6.541 3.157 ( 1.619 1.619 3.323) 4.035 3.183 ( 2.856 2.856 -2.765) 4.895 3.383 ( -4.483 -4.483 4.996) 8.072 3.647 ( -1.219 -1.219 1.602) 2.353 3.707 ( -0.127 -0.127 -2.619) 2.625 ======================= Grid point 46 (21/32) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.469 -0.198 0.000) 0.509 0.666 ( -0.085 1.594 -0.000) 1.596 0.724 ( 1.503 3.636 -0.000) 3.934 0.765 ( -2.029 8.419 -0.000) 8.660 0.798 ( -0.187 0.568 -0.000) 0.598 0.838 ( -2.540 2.913 -0.000) 3.865 0.914 ( -2.250 3.413 -0.000) 4.088 0.952 ( -3.452 0.708 -0.000) 3.524 0.967 ( -7.779 -5.513 -0.000) 9.534 1.056 ( -1.322 3.799 -0.000) 4.022 1.068 ( 1.425 4.788 -0.000) 4.995 1.189 ( -0.871 -8.106 0.000) 8.153 1.208 ( -0.106 -0.700 0.000) 0.708 1.268 ( -7.816 1.245 -0.000) 7.915 1.317 ( -3.327 2.174 -0.000) 3.974 1.390 ( -1.638 0.996 -0.000) 1.917 1.408 ( -3.342 0.370 -0.000) 3.363 1.465 ( 1.555 -0.976 0.000) 1.836 1.504 ( 1.023 -4.453 0.000) 4.569 1.584 ( 2.921 4.532 -0.000) 5.392 1.649 ( 0.157 3.296 -0.000) 3.300 1.679 ( -1.075 -2.725 0.000) 2.930 1.698 ( 3.604 4.602 -0.000) 5.845 1.789 ( 0.580 -0.685 0.000) 0.897 1.800 ( 1.734 0.521 0.000) 1.810 1.890 ( 2.976 -2.144 0.000) 3.668 1.927 ( 2.386 -2.588 0.000) 3.520 2.017 ( 0.285 -0.827 0.000) 0.875 2.115 ( -1.335 -0.317 -0.000) 1.372 2.175 ( -0.292 -3.456 0.000) 3.469 2.189 ( 0.337 2.467 -0.000) 2.490 2.215 ( 0.417 1.080 -0.000) 1.158 2.347 ( -0.980 -1.646 0.000) 1.916 2.358 ( -1.612 0.304 -0.000) 1.640 2.520 ( 4.591 0.349 0.000) 4.605 2.569 ( 3.269 -0.138 0.000) 3.272 2.713 ( 0.814 -1.247 0.000) 1.490 2.750 ( 1.959 -1.939 0.000) 2.756 2.813 ( -1.445 3.040 -0.000) 3.366 2.827 ( -0.881 -4.249 0.000) 4.339 3.014 ( 0.825 -5.577 0.000) 5.638 3.081 ( -4.677 -1.852 -0.000) 5.030 3.130 ( -3.261 0.058 -0.000) 3.261 3.170 ( -1.331 -9.992 0.000) 10.081 3.238 ( 1.886 -0.782 0.000) 2.042 3.447 ( -3.882 15.073 -0.000) 15.565 3.587 ( -0.194 -4.780 0.000) 4.784 3.715 ( 1.910 0.935 0.000) 2.127 ======================= Grid point 47 (22/32) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( -0.000 -0.000 3.465) 3.465 0.430 ( -0.000 -0.000 -2.664) 2.664 0.659 ( -0.000 -0.000 3.473) 3.473 0.701 ( -0.000 -0.000 0.481) 0.481 0.793 ( -0.000 -0.000 -1.119) 1.119 0.803 ( 0.000 0.000 4.112) 4.112 0.806 ( -0.000 -0.000 -2.590) 2.590 0.825 ( -0.000 -0.000 0.532) 0.532 0.837 ( -0.000 -0.000 -0.432) 0.432 0.931 ( -0.000 -0.000 -6.640) 6.640 1.104 ( -0.000 -0.000 0.171) 0.171 1.132 ( -0.000 -0.000 -1.834) 1.834 1.201 ( -0.000 -0.000 2.392) 2.392 1.230 ( -0.000 -0.000 -0.229) 0.229 1.260 ( -0.000 -0.000 2.347) 2.347 1.324 ( -0.000 -0.000 -2.964) 2.964 1.391 ( -0.000 -0.000 5.066) 5.066 1.498 ( -0.000 -0.000 -4.425) 4.425 1.559 ( -0.000 -0.000 3.061) 3.061 1.623 ( -0.000 -0.000 -1.576) 1.576 1.701 ( -0.000 -0.000 3.710) 3.710 1.759 ( -0.000 -0.000 -1.080) 1.080 1.778 ( -0.000 -0.000 -1.112) 1.112 1.800 ( -0.000 -0.000 -2.141) 2.141 1.904 ( -0.000 -0.000 2.489) 2.489 1.959 ( -0.000 -0.000 -2.025) 2.025 2.010 ( -0.000 -0.000 1.076) 1.076 2.041 ( -0.000 -0.000 3.535) 3.535 2.062 ( -0.000 -0.000 -2.863) 2.863 2.107 ( -0.000 -0.000 -2.163) 2.163 2.206 ( -0.000 -0.000 2.628) 2.628 2.263 ( -0.000 -0.000 1.151) 1.151 2.266 ( -0.000 -0.000 -2.374) 2.374 2.284 ( -0.000 -0.000 -0.574) 0.574 2.706 ( -0.000 -0.000 0.384) 0.384 2.715 ( 0.000 0.000 -0.371) 0.371 2.732 ( -0.000 -0.000 0.213) 0.213 2.733 ( -0.000 -0.000 0.376) 0.376 2.754 ( -0.000 -0.000 1.392) 1.392 2.808 ( -0.000 -0.000 -2.910) 2.910 2.896 ( -0.000 -0.000 1.691) 1.691 2.937 ( -0.000 -0.000 -1.649) 1.649 3.163 ( -0.000 -0.000 3.008) 3.008 3.192 ( -0.000 -0.000 4.094) 4.094 3.244 ( 0.000 0.000 -3.771) 3.771 3.280 ( -0.000 -0.000 -3.195) 3.195 3.623 ( -0.000 -0.000 4.575) 4.575 3.721 ( -0.000 -0.000 -3.665) 3.665 ======================= Grid point 50 (23/32) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 1.411 -1.411 0.000) 1.995 0.598 ( -3.518 3.518 -0.000) 4.975 0.686 ( -2.421 2.421 -0.000) 3.424 0.791 ( 1.064 -1.064 0.000) 1.504 0.822 ( 0.371 -0.371 0.000) 0.525 0.856 ( -2.151 2.151 -0.000) 3.043 0.873 ( -1.381 1.381 -0.000) 1.953 0.934 ( -5.464 5.464 -0.000) 7.727 0.963 ( 3.909 -3.909 0.000) 5.528 0.982 ( -14.272 14.272 -0.000) 20.184 1.003 ( 5.740 -5.740 0.000) 8.117 1.146 ( 0.089 -0.089 0.000) 0.126 1.214 ( -1.849 1.849 -0.000) 2.615 1.262 ( -3.496 3.496 -0.000) 4.944 1.342 ( -0.494 0.494 -0.000) 0.698 1.355 ( -2.533 2.533 -0.000) 3.582 1.402 ( -6.906 6.906 -0.000) 9.766 1.415 ( 3.751 -3.751 0.000) 5.304 1.532 ( -0.521 0.521 -0.000) 0.737 1.588 ( 1.384 -1.384 0.000) 1.958 1.592 ( 1.919 -1.919 0.000) 2.713 1.778 ( 0.224 -0.224 0.000) 0.316 1.826 ( -0.277 0.277 -0.000) 0.392 1.855 ( 1.157 -1.157 0.000) 1.636 1.874 ( -4.261 4.261 -0.000) 6.026 1.902 ( 4.139 -4.139 0.000) 5.854 1.912 ( 2.026 -2.026 0.000) 2.865 1.985 ( 1.637 -1.637 0.000) 2.315 2.088 ( 0.754 -0.754 0.000) 1.067 2.140 ( -0.004 0.004 -0.000) 0.005 2.193 ( 2.445 -2.445 0.000) 3.458 2.239 ( -2.389 2.389 -0.000) 3.378 2.293 ( 0.267 -0.267 0.000) 0.378 2.356 ( -2.762 2.762 -0.000) 3.906 2.600 ( 2.735 -2.735 0.000) 3.868 2.613 ( 3.713 -3.713 0.000) 5.251 2.712 ( 0.329 -0.329 0.000) 0.465 2.724 ( -0.123 0.123 -0.000) 0.174 2.746 ( 2.978 -2.978 0.000) 4.211 2.842 ( 3.257 -3.257 0.000) 4.607 2.932 ( -6.160 6.160 -0.000) 8.712 3.033 ( 0.021 -0.021 0.000) 0.029 3.035 ( 4.319 -4.319 0.000) 6.108 3.068 ( 1.552 -1.552 0.000) 2.195 3.260 ( 2.539 -2.539 0.000) 3.591 3.523 ( 2.282 -2.282 0.000) 3.227 3.562 ( -10.275 10.275 -0.000) 14.532 3.749 ( 0.116 -0.116 0.000) 0.164 ======================= Grid point 56 (24/32) ======================= q-point: ( 0.17 0.50 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 2.294 -2.294 4.725) 5.731 0.589 ( 1.828 -1.828 -5.211) 5.817 0.618 ( 3.710 -3.710 7.555) 9.198 0.757 ( 0.720 -0.720 -0.244) 1.047 0.795 ( 0.784 -0.784 -0.173) 1.123 0.807 ( 3.388 -3.388 0.313) 4.802 0.826 ( -0.080 0.080 1.920) 1.923 0.869 ( 0.379 -0.379 -1.762) 1.842 0.895 ( 0.671 -0.671 -0.839) 1.266 0.977 ( 0.437 -0.437 4.304) 4.348 1.038 ( 2.684 -2.684 5.855) 6.977 1.041 ( 3.981 -3.981 5.790) 8.076 1.301 ( -0.349 0.349 -3.271) 3.308 1.337 ( 0.658 -0.658 -1.583) 1.836 1.464 ( -6.246 6.246 1.379) 8.940 1.525 ( -5.394 5.394 0.840) 7.674 1.560 ( -2.232 2.232 0.523) 3.200 1.588 ( -1.184 1.184 -1.744) 2.418 1.615 ( -0.525 0.525 -1.782) 1.931 1.669 ( 0.596 -0.596 1.976) 2.148 1.679 ( -4.898 4.898 0.516) 6.946 1.696 ( -8.412 8.412 1.691) 12.016 1.783 ( 0.762 -0.762 1.103) 1.542 1.810 ( 0.509 -0.509 -1.577) 1.734 1.859 ( -1.750 1.750 0.443) 2.515 1.878 ( 0.504 -0.504 0.046) 0.714 1.894 ( 4.916 -4.916 -3.909) 7.975 1.984 ( -0.392 0.392 0.690) 0.885 2.028 ( 4.830 -4.830 1.071) 6.913 2.079 ( 1.575 -1.575 1.910) 2.935 2.112 ( 1.048 -1.048 -1.449) 2.072 2.284 ( -1.606 1.606 -0.451) 2.316 2.358 ( -1.741 1.741 -2.774) 3.709 2.428 ( 3.139 -3.139 -0.333) 4.452 2.481 ( 1.455 -1.455 -0.372) 2.090 2.487 ( 2.177 -2.177 0.945) 3.221 2.633 ( 8.603 -8.603 -5.645) 13.412 2.705 ( 0.405 -0.405 -2.752) 2.811 2.713 ( -1.247 1.247 0.079) 1.766 2.752 ( -0.115 0.115 -1.554) 1.563 2.875 ( 4.291 -4.291 -2.292) 6.487 2.985 ( 1.356 -1.356 -0.718) 2.048 3.044 ( 1.746 -1.746 -2.001) 3.178 3.058 ( 2.589 -2.589 0.447) 3.689 3.211 ( -3.150 3.150 0.921) 4.549 3.383 ( 4.202 -4.202 0.018) 5.942 3.772 ( -1.639 1.639 0.945) 2.503 3.923 ( -8.455 8.455 2.283) 12.173 ======================= Grid point 57 (25/32) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -0.835 0.000 -0.000) 0.835 0.664 ( -1.645 0.000 -0.000) 1.645 0.712 ( -2.723 0.000 -0.000) 2.723 0.776 ( -4.687 0.000 -0.000) 4.687 0.806 ( -2.533 0.000 -0.000) 2.533 0.863 ( -1.387 0.000 -0.000) 1.387 0.929 ( -1.096 0.000 -0.000) 1.096 0.982 ( -0.360 0.000 -0.000) 0.360 1.038 ( -4.678 0.000 -0.000) 4.678 1.053 ( 4.103 -0.000 0.000) 4.103 1.062 ( -7.428 0.000 -0.000) 7.428 1.196 ( 10.592 -0.000 0.000) 10.592 1.205 ( -3.325 0.000 -0.000) 3.325 1.371 ( -7.451 0.000 -0.000) 7.451 1.379 ( 4.908 -0.000 0.000) 4.908 1.391 ( -0.079 0.000 -0.000) 0.079 1.422 ( -3.348 0.000 -0.000) 3.348 1.431 ( 3.055 -0.000 0.000) 3.055 1.526 ( -6.024 0.000 -0.000) 6.024 1.584 ( 3.694 -0.000 0.000) 3.694 1.646 ( -2.982 0.000 -0.000) 2.982 1.666 ( -3.031 0.000 -0.000) 3.031 1.701 ( 1.678 -0.000 0.000) 1.678 1.764 ( 1.001 -0.000 0.000) 1.001 1.779 ( -1.324 0.000 -0.000) 1.324 1.866 ( 2.890 -0.000 0.000) 2.890 1.902 ( 1.492 -0.000 0.000) 1.492 2.013 ( 1.211 -0.000 0.000) 1.211 2.134 ( 1.309 -0.000 0.000) 1.309 2.168 ( 6.605 -0.000 0.000) 6.605 2.177 ( -0.600 0.000 -0.000) 0.600 2.215 ( -3.924 0.000 -0.000) 3.924 2.354 ( 1.154 -0.000 0.000) 1.154 2.376 ( -0.502 0.000 -0.000) 0.502 2.473 ( -0.980 0.000 -0.000) 0.980 2.530 ( -0.969 0.000 -0.000) 0.969 2.702 ( 1.967 -0.000 0.000) 1.967 2.732 ( 1.240 -0.000 0.000) 1.240 2.831 ( -3.339 0.000 -0.000) 3.339 2.831 ( 4.646 -0.000 0.000) 4.646 2.998 ( 6.561 -0.000 0.000) 6.561 3.137 ( 4.965 -0.000 0.000) 4.965 3.169 ( -1.560 0.000 -0.000) 1.560 3.184 ( 11.140 -0.000 0.000) 11.140 3.220 ( 0.281 -0.000 0.000) 0.281 3.487 ( -16.480 0.000 -0.000) 16.480 3.586 ( 6.542 -0.000 0.000) 6.542 3.693 ( -2.353 0.000 -0.000) 2.353 ======================= Grid point 59 (26/32) ======================= q-point: ( 0.25 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 5.555 -0.000 6.405) 8.478 0.555 ( 7.871 -0.000 1.116) 7.950 0.575 ( 4.718 -0.000 -3.053) 5.620 0.743 ( 2.340 -0.000 -1.413) 2.733 0.762 ( 2.257 -0.000 -0.398) 2.292 0.792 ( 1.463 -0.000 0.232) 1.482 0.839 ( 1.791 -0.000 0.179) 1.800 0.866 ( 0.284 0.000 -3.148) 3.161 0.911 ( -0.815 -0.000 7.405) 7.450 0.955 ( 2.026 -0.000 -0.254) 2.042 0.978 ( 1.796 -0.000 8.947) 9.126 1.037 ( 6.286 -0.000 6.413) 8.980 1.276 ( -2.369 0.000 -2.568) 3.494 1.350 ( 3.461 -0.000 -3.192) 4.708 1.512 ( -7.021 0.000 1.336) 7.147 1.570 ( -4.890 0.000 -0.127) 4.892 1.602 ( -1.496 0.000 0.714) 1.657 1.617 ( -6.504 0.000 -1.457) 6.665 1.637 ( -1.890 0.000 1.600) 2.476 1.641 ( -1.396 0.000 -1.356) 1.946 1.722 ( -1.504 0.000 0.039) 1.504 1.778 ( -2.168 0.000 2.924) 3.640 1.810 ( -2.047 0.000 1.745) 2.690 1.812 ( 10.733 -0.000 -5.873) 12.235 1.822 ( 0.116 0.000 -0.496) 0.509 1.860 ( -4.541 0.000 -0.218) 4.547 1.869 ( -0.439 0.000 0.140) 0.461 1.957 ( 7.551 -0.000 0.748) 7.588 1.970 ( -5.199 0.000 2.273) 5.675 2.063 ( 1.734 -0.000 1.609) 2.366 2.126 ( 3.558 -0.000 -0.693) 3.625 2.304 ( -2.880 0.000 -1.028) 3.058 2.343 ( 9.098 -0.000 -1.408) 9.206 2.376 ( -1.610 0.000 -2.699) 3.143 2.474 ( 1.321 -0.000 -0.369) 1.371 2.485 ( -0.317 0.000 1.008) 1.057 2.540 ( 8.322 -0.000 -3.061) 8.867 2.703 ( -0.671 0.000 -3.055) 3.128 2.745 ( -2.107 0.000 0.016) 2.107 2.750 ( -0.287 0.000 -1.780) 1.803 2.833 ( 6.702 -0.000 -2.027) 7.002 2.945 ( 0.403 -0.000 0.177) 0.440 3.027 ( 0.828 -0.000 -2.917) 3.032 3.039 ( 7.313 -0.000 0.468) 7.328 3.263 ( -2.204 0.000 0.329) 2.228 3.326 ( 4.075 -0.000 0.478) 4.103 3.789 ( -2.026 0.000 0.832) 2.190 4.011 ( -9.839 0.000 1.981) 10.037 ======================= Grid point 69 (27/32) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 0.684 -3.353 0.000) 3.422 0.719 ( -6.391 -10.873 0.000) 12.613 0.720 ( 0.589 3.637 -0.000) 3.685 0.776 ( 1.566 1.279 0.000) 2.022 0.812 ( -3.228 1.006 -0.000) 3.381 0.839 ( 2.068 0.866 0.000) 2.242 0.880 ( 1.649 -3.822 0.000) 4.163 0.929 ( -1.176 -3.761 0.000) 3.941 0.943 ( 0.993 -8.048 0.000) 8.109 1.011 ( -1.372 2.642 -0.000) 2.977 1.097 ( 3.744 -2.044 0.000) 4.266 1.184 ( -6.186 -1.753 -0.000) 6.429 1.206 ( 1.699 4.207 -0.000) 4.537 1.340 ( -1.715 5.771 -0.000) 6.021 1.363 ( -1.159 -2.680 0.000) 2.920 1.408 ( -2.192 3.640 -0.000) 4.249 1.459 ( -7.235 11.798 -0.000) 13.840 1.504 ( 1.419 3.454 -0.000) 3.734 1.561 ( -7.087 6.679 -0.000) 9.738 1.585 ( -3.362 0.792 -0.000) 3.454 1.617 ( -2.541 -3.065 0.000) 3.982 1.786 ( 0.780 3.385 -0.000) 3.474 1.792 ( 4.723 -2.234 0.000) 5.225 1.796 ( 1.581 3.688 -0.000) 4.013 1.837 ( 1.886 -3.516 0.000) 3.989 1.877 ( 1.629 10.186 -0.000) 10.315 1.885 ( 0.857 -0.848 0.000) 1.206 1.949 ( 2.396 -5.285 0.000) 5.802 2.083 ( -0.214 -2.009 0.000) 2.020 2.137 ( 1.478 -1.132 0.000) 1.861 2.143 ( 2.467 -4.603 0.000) 5.222 2.276 ( -1.287 3.001 -0.000) 3.265 2.311 ( -1.845 -2.210 0.000) 2.879 2.408 ( -2.291 3.670 -0.000) 4.326 2.517 ( 4.405 -1.174 0.000) 4.559 2.542 ( 3.081 -2.140 0.000) 3.751 2.692 ( 2.014 -1.195 0.000) 2.341 2.725 ( 0.450 -0.215 0.000) 0.498 2.734 ( -1.327 -3.765 0.000) 3.992 2.784 ( 2.218 -10.547 0.000) 10.778 2.949 ( 2.978 2.332 0.000) 3.782 2.981 ( 1.287 -8.752 0.000) 8.846 3.047 ( -0.328 -1.445 0.000) 1.482 3.121 ( -6.101 -1.754 -0.000) 6.348 3.206 ( 2.283 -1.283 0.000) 2.619 3.480 ( 2.263 -5.651 0.000) 6.087 3.730 ( -6.377 13.400 -0.000) 14.840 3.748 ( -0.061 2.088 -0.000) 2.089 ======================= Grid point 77 (28/32) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 3.974 -0.000 0.000) 3.974 0.704 ( -2.312 0.000 -0.000) 2.312 0.755 ( -1.130 0.000 -0.000) 1.130 0.782 ( 7.855 -0.000 0.000) 7.855 0.828 ( 1.087 -0.000 0.000) 1.087 0.853 ( 12.181 -0.000 0.000) 12.181 0.894 ( -5.895 0.000 -0.000) 5.895 0.920 ( 3.893 -0.000 0.000) 3.893 0.942 ( 5.263 -0.000 0.000) 5.263 1.000 ( 6.522 -0.000 0.000) 6.522 1.055 ( -0.366 0.000 -0.000) 0.366 1.189 ( -5.134 0.000 -0.000) 5.134 1.266 ( 8.481 -0.000 0.000) 8.481 1.332 ( -9.702 0.000 -0.000) 9.702 1.375 ( 3.050 -0.000 0.000) 3.050 1.421 ( -7.614 0.000 -0.000) 7.614 1.492 ( -3.775 0.000 -0.000) 3.775 1.535 ( -6.138 0.000 -0.000) 6.138 1.655 ( -9.244 0.000 -0.000) 9.244 1.658 ( 2.870 -0.000 0.000) 2.870 1.669 ( -5.590 0.000 -0.000) 5.590 1.721 ( 3.082 -0.000 0.000) 3.082 1.726 ( -6.006 0.000 -0.000) 6.006 1.801 ( -5.492 0.000 -0.000) 5.492 1.823 ( 1.874 -0.000 0.000) 1.874 1.870 ( -9.333 0.000 -0.000) 9.333 1.876 ( 0.782 -0.000 0.000) 0.782 1.912 ( 9.041 -0.000 0.000) 9.041 2.088 ( 2.303 -0.000 0.000) 2.303 2.101 ( 0.881 -0.000 0.000) 0.881 2.114 ( 6.054 -0.000 0.000) 6.054 2.288 ( -3.222 0.000 -0.000) 3.222 2.335 ( 1.013 -0.000 0.000) 1.013 2.433 ( -3.965 0.000 -0.000) 3.965 2.469 ( 2.023 -0.000 0.000) 2.023 2.509 ( 2.432 -0.000 0.000) 2.432 2.671 ( 1.165 -0.000 0.000) 1.165 2.719 ( 0.039 -0.000 0.000) 0.039 2.750 ( 14.996 -0.000 0.000) 14.996 2.756 ( 2.654 -0.000 0.000) 2.654 2.917 ( -2.117 0.000 -0.000) 2.117 2.972 ( 10.020 -0.000 0.000) 10.020 3.046 ( 3.787 -0.000 0.000) 3.787 3.165 ( 4.652 -0.000 0.000) 4.652 3.214 ( -2.588 0.000 -0.000) 2.588 3.449 ( 7.045 -0.000 0.000) 7.045 3.749 ( -3.039 0.000 -0.000) 3.039 3.795 ( -14.539 0.000 -0.000) 14.539 ======================= Grid point 80 (29/32) ======================= q-point: ( 0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( -0.000 -0.000 3.895) 3.895 0.446 ( -0.000 -0.000 3.895) 3.895 0.546 ( 0.000 0.000 -7.259) 7.259 0.720 ( 0.000 0.000 -0.263) 0.263 0.720 ( 0.000 0.000 -0.263) 0.263 0.789 ( 0.000 0.000 -1.434) 1.434 0.855 ( 0.000 0.000 -1.788) 1.788 0.855 ( 0.000 0.000 -1.788) 1.788 0.902 ( -0.000 -0.000 14.636) 14.636 0.912 ( -0.000 -0.000 1.213) 1.213 0.975 ( -0.000 -0.000 6.295) 6.295 0.975 ( -0.000 -0.000 6.295) 6.295 1.303 ( 0.000 0.000 -3.871) 3.871 1.303 ( 0.000 0.000 -3.871) 3.871 1.510 ( 0.000 0.000 -0.955) 0.955 1.603 ( 0.000 0.000 -1.642) 1.642 1.603 ( 0.000 0.000 -1.642) 1.642 1.674 ( -0.000 -0.000 3.223) 3.223 1.674 ( -0.000 -0.000 3.223) 3.223 1.695 ( -0.000 -0.000 0.082) 0.082 1.730 ( 0.000 0.000 -1.725) 1.725 1.788 ( -0.000 -0.000 5.910) 5.910 1.797 ( -0.000 -0.000 2.183) 2.183 1.808 ( 0.000 0.000 -2.924) 2.924 1.808 ( 0.000 0.000 -2.924) 2.924 1.855 ( -0.000 -0.000 3.881) 3.881 1.866 ( -0.000 -0.000 0.315) 0.315 1.915 ( 0.000 0.000 -0.368) 0.368 2.034 ( -0.000 -0.000 1.325) 1.325 2.034 ( -0.000 -0.000 1.325) 1.325 2.068 ( -0.000 -0.000 2.167) 2.167 2.225 ( 0.000 0.000 -3.612) 3.612 2.349 ( 0.000 0.000 -4.336) 4.336 2.394 ( 0.000 0.000 -3.015) 3.015 2.445 ( -0.000 -0.000 1.370) 1.370 2.445 ( -0.000 -0.000 1.370) 1.370 2.515 ( -0.000 -0.000 0.454) 0.454 2.721 ( 0.000 0.000 -3.791) 3.791 2.754 ( 0.000 0.000 -1.399) 1.399 2.754 ( 0.000 0.000 -1.399) 1.399 2.807 ( -0.000 -0.000 0.086) 0.086 2.929 ( -0.000 -0.000 0.417) 0.417 2.929 ( -0.000 -0.000 0.417) 0.417 3.025 ( 0.000 0.000 -3.441) 3.441 3.287 ( -0.000 -0.000 0.506) 0.506 3.287 ( -0.000 -0.000 0.506) 0.506 3.809 ( -0.000 -0.000 0.730) 0.730 4.115 ( -0.000 -0.000 0.955) 0.955 ======================= Grid point 95 (30/32) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 2.512 -2.512 0.000) 3.553 0.575 ( 3.062 -3.062 0.000) 4.330 0.735 ( 7.642 -7.642 0.000) 10.808 0.765 ( 0.196 -0.196 0.000) 0.277 0.789 ( 2.776 -2.776 0.000) 3.925 0.800 ( 0.846 -0.846 0.000) 1.196 0.836 ( 2.121 -2.121 0.000) 3.000 0.857 ( 2.821 -2.821 0.000) 3.989 0.861 ( -4.449 4.449 -0.000) 6.292 1.064 ( -0.143 0.143 -0.000) 0.202 1.087 ( 0.191 -0.191 0.000) 0.270 1.122 ( 1.618 -1.618 0.000) 2.289 1.251 ( -0.026 0.026 -0.000) 0.037 1.312 ( 1.467 -1.467 0.000) 2.075 1.484 ( -6.739 6.739 -0.000) 9.530 1.526 ( -6.605 6.605 -0.000) 9.340 1.561 ( -0.843 0.843 -0.000) 1.192 1.583 ( -2.191 2.191 -0.000) 3.098 1.587 ( -1.208 1.208 -0.000) 1.708 1.683 ( -4.999 4.999 -0.000) 7.070 1.717 ( 4.006 -4.006 0.000) 5.666 1.720 ( -9.985 9.985 -0.000) 14.121 1.782 ( 1.739 -1.739 0.000) 2.460 1.790 ( 7.003 -7.003 0.000) 9.904 1.835 ( -1.136 1.136 -0.000) 1.606 1.873 ( -1.773 1.773 -0.000) 2.507 1.877 ( 0.324 -0.324 0.000) 0.459 2.025 ( -2.263 2.263 -0.000) 3.200 2.035 ( 5.329 -5.329 0.000) 7.537 2.068 ( 0.206 -0.206 0.000) 0.292 2.104 ( 1.810 -1.810 0.000) 2.560 2.277 ( 0.229 -0.229 0.000) 0.324 2.321 ( -1.593 1.593 -0.000) 2.252 2.438 ( 7.337 -7.337 0.000) 10.376 2.472 ( -2.465 2.465 -0.000) 3.487 2.500 ( 2.030 -2.030 0.000) 2.871 2.571 ( 6.731 -6.731 0.000) 9.520 2.669 ( 0.949 -0.949 0.000) 1.341 2.715 ( -1.210 1.210 -0.000) 1.712 2.732 ( -0.221 0.221 -0.000) 0.313 2.847 ( 4.491 -4.491 0.000) 6.351 2.973 ( 0.656 -0.656 0.000) 0.928 3.022 ( 2.414 -2.414 0.000) 3.414 3.062 ( 2.251 -2.251 0.000) 3.183 3.223 ( -2.591 2.591 -0.000) 3.664 3.383 ( 3.987 -3.987 0.000) 5.638 3.784 ( -1.434 1.434 -0.000) 2.028 3.948 ( -8.293 8.293 -0.000) 11.728 ======================= Grid point 99 (31/32) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 3.561 -0.000 0.000) 3.561 0.597 ( 8.913 -0.000 0.000) 8.913 0.610 ( 11.310 -0.000 0.000) 11.310 0.747 ( -1.781 0.000 -0.000) 1.781 0.762 ( 0.052 -0.000 0.000) 0.052 0.803 ( 1.724 -0.000 0.000) 1.724 0.806 ( 4.093 -0.000 0.000) 4.093 0.833 ( 4.874 -0.000 0.000) 4.874 0.951 ( 1.530 -0.000 0.000) 1.530 1.014 ( -5.773 0.000 -0.000) 5.773 1.071 ( -0.724 0.000 -0.000) 0.724 1.129 ( 5.048 -0.000 0.000) 5.048 1.250 ( -0.930 0.000 -0.000) 0.930 1.301 ( 4.369 -0.000 0.000) 4.369 1.535 ( -9.203 0.000 -0.000) 9.203 1.565 ( -2.838 0.000 -0.000) 2.838 1.597 ( -8.618 0.000 -0.000) 8.618 1.604 ( 2.238 -0.000 0.000) 2.238 1.654 ( -6.154 0.000 -0.000) 6.154 1.665 ( 9.685 -0.000 0.000) 9.685 1.677 ( -0.405 0.000 -0.000) 0.405 1.751 ( 0.412 -0.000 0.000) 0.412 1.775 ( 2.610 -0.000 0.000) 2.610 1.825 ( -6.426 0.000 -0.000) 6.426 1.857 ( -5.251 0.000 -0.000) 5.251 1.870 ( 0.077 -0.000 0.000) 0.077 1.879 ( -2.642 0.000 -0.000) 2.642 1.967 ( 8.523 -0.000 0.000) 8.523 2.019 ( -4.167 0.000 -0.000) 4.167 2.071 ( -0.364 0.000 -0.000) 0.364 2.082 ( 1.570 -0.000 0.000) 1.570 2.311 ( 1.043 -0.000 0.000) 1.043 2.326 ( 12.646 -0.000 0.000) 12.646 2.337 ( -1.688 0.000 -0.000) 1.688 2.473 ( 0.978 -0.000 0.000) 0.978 2.497 ( -2.288 0.000 -0.000) 2.288 2.512 ( 5.596 -0.000 0.000) 5.596 2.660 ( -0.095 0.000 -0.000) 0.095 2.728 ( -0.745 0.000 -0.000) 0.745 2.746 ( -2.187 0.000 -0.000) 2.187 2.809 ( 6.404 -0.000 0.000) 6.404 2.946 ( -0.052 0.000 -0.000) 0.052 2.991 ( 1.590 -0.000 0.000) 1.590 3.044 ( 7.245 -0.000 0.000) 7.245 3.267 ( -2.404 0.000 -0.000) 2.404 3.333 ( 4.205 -0.000 0.000) 4.205 3.799 ( -1.853 0.000 -0.000) 1.853 4.033 ( -9.128 0.000 -0.000) 9.128 ======================= Grid point 121 (32/32) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( -0.000 -0.000 0.000) 0.000 0.482 ( -0.000 -0.000 0.000) 0.000 0.482 ( -0.000 -0.000 0.000) 0.000 0.765 ( 0.000 0.000 -0.000) 0.000 0.765 ( 0.000 0.000 -0.000) 0.000 0.774 ( -0.000 -0.000 0.000) 0.000 0.782 ( -0.000 -0.000 0.000) 0.000 0.782 ( -0.000 -0.000 0.000) 0.000 0.927 ( -0.000 -0.000 0.000) 0.000 1.078 ( -0.000 -0.000 0.000) 0.000 1.078 ( -0.000 -0.000 0.000) 0.000 1.084 ( -0.000 -0.000 0.000) 0.000 1.246 ( -0.000 -0.000 0.000) 0.000 1.246 ( -0.000 -0.000 0.000) 0.000 1.488 ( -0.000 -0.000 0.000) 0.000 1.580 ( -0.000 -0.000 0.000) 0.000 1.580 ( -0.000 -0.000 0.000) 0.000 1.696 ( -0.000 -0.000 0.000) 0.000 1.707 ( -0.000 -0.000 0.000) 0.000 1.734 ( 0.000 0.000 -0.000) 0.000 1.734 ( 0.000 0.000 -0.000) 0.000 1.748 ( -0.000 -0.000 0.000) 0.000 1.748 ( -0.000 -0.000 0.000) 0.000 1.826 ( -0.000 -0.000 0.000) 0.000 1.870 ( -0.000 -0.000 0.000) 0.000 1.875 ( -0.000 -0.000 0.000) 0.000 1.906 ( 0.000 0.000 -0.000) 0.000 1.910 ( -0.000 -0.000 0.000) 0.000 2.051 ( -0.000 -0.000 0.000) 0.000 2.051 ( -0.000 -0.000 0.000) 0.000 2.079 ( -0.000 -0.000 0.000) 0.000 2.180 ( -0.000 -0.000 0.000) 0.000 2.304 ( -0.000 -0.000 0.000) 0.000 2.353 ( -0.000 -0.000 0.000) 0.000 2.462 ( -0.000 -0.000 0.000) 0.000 2.462 ( -0.000 -0.000 0.000) 0.000 2.519 ( -0.000 -0.000 0.000) 0.000 2.669 ( -0.000 -0.000 0.000) 0.000 2.737 ( -0.000 -0.000 0.000) 0.000 2.737 ( -0.000 -0.000 0.000) 0.000 2.808 ( -0.000 -0.000 0.000) 0.000 2.934 ( -0.000 -0.000 0.000) 0.000 2.934 ( -0.000 -0.000 0.000) 0.000 2.982 ( -0.000 -0.000 0.000) 0.000 3.293 ( -0.000 -0.000 0.000) 0.000 3.293 ( -0.000 -0.000 0.000) 0.000 3.817 ( -0.000 -0.000 0.000) 0.000 4.126 ( -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 3/10368 10.0 4.695 4.695 4.158 -0.000 0.000 -0.000 3/10368 20.0 1.486 1.486 1.146 -0.000 0.000 -0.000 3/10368 30.0 0.908 0.908 0.645 -0.000 0.000 -0.000 3/10368 40.0 0.675 0.675 0.456 -0.000 0.000 -0.000 3/10368 50.0 0.545 0.545 0.356 -0.000 0.000 -0.000 3/10368 60.0 0.459 0.459 0.294 -0.000 0.000 -0.000 3/10368 70.0 0.397 0.397 0.251 -0.000 0.000 -0.000 3/10368 80.0 0.350 0.350 0.219 -0.000 0.000 -0.000 3/10368 90.0 0.313 0.313 0.194 -0.000 0.000 -0.000 3/10368 100.0 0.283 0.283 0.175 -0.000 0.000 -0.000 3/10368 110.0 0.259 0.259 0.159 -0.000 0.000 -0.000 3/10368 120.0 0.238 0.238 0.145 -0.000 0.000 -0.000 3/10368 130.0 0.220 0.220 0.134 -0.000 0.000 -0.000 3/10368 140.0 0.205 0.205 0.124 -0.000 0.000 -0.000 3/10368 150.0 0.191 0.191 0.116 -0.000 0.000 -0.000 3/10368 160.0 0.180 0.180 0.109 -0.000 0.000 -0.000 3/10368 170.0 0.169 0.169 0.102 -0.000 0.000 -0.000 3/10368 180.0 0.160 0.160 0.097 -0.000 0.000 -0.000 3/10368 190.0 0.152 0.152 0.092 -0.000 0.000 -0.000 3/10368 200.0 0.144 0.144 0.087 -0.000 0.000 -0.000 3/10368 210.0 0.138 0.138 0.083 -0.000 0.000 -0.000 3/10368 220.0 0.131 0.131 0.079 -0.000 0.000 -0.000 3/10368 230.0 0.126 0.126 0.076 -0.000 0.000 -0.000 3/10368 240.0 0.121 0.121 0.073 -0.000 0.000 -0.000 3/10368 250.0 0.116 0.116 0.070 -0.000 0.000 -0.000 3/10368 260.0 0.111 0.111 0.067 -0.000 0.000 -0.000 3/10368 270.0 0.107 0.107 0.065 -0.000 0.000 -0.000 3/10368 280.0 0.103 0.103 0.062 -0.000 0.000 -0.000 3/10368 290.0 0.100 0.100 0.060 -0.000 0.000 -0.000 3/10368 300.0 0.097 0.097 0.058 -0.000 0.000 -0.000 3/10368 310.0 0.094 0.094 0.056 -0.000 0.000 -0.000 3/10368 320.0 0.091 0.091 0.054 -0.000 0.000 -0.000 3/10368 330.0 0.088 0.088 0.053 -0.000 0.000 -0.000 3/10368 340.0 0.085 0.085 0.051 -0.000 0.000 -0.000 3/10368 350.0 0.083 0.083 0.050 -0.000 0.000 -0.000 3/10368 360.0 0.081 0.081 0.048 -0.000 0.000 -0.000 3/10368 370.0 0.078 0.078 0.047 -0.000 0.000 -0.000 3/10368 380.0 0.076 0.076 0.046 -0.000 0.000 -0.000 3/10368 390.0 0.074 0.074 0.045 -0.000 0.000 -0.000 3/10368 400.0 0.073 0.073 0.044 -0.000 0.000 -0.000 3/10368 410.0 0.071 0.071 0.042 -0.000 0.000 -0.000 3/10368 420.0 0.069 0.069 0.041 -0.000 0.000 -0.000 3/10368 430.0 0.068 0.068 0.041 -0.000 0.000 -0.000 3/10368 440.0 0.066 0.066 0.040 -0.000 0.000 -0.000 3/10368 450.0 0.065 0.065 0.039 -0.000 0.000 -0.000 3/10368 460.0 0.063 0.063 0.038 -0.000 0.000 -0.000 3/10368 470.0 0.062 0.062 0.037 -0.000 0.000 -0.000 3/10368 480.0 0.061 0.061 0.036 -0.000 0.000 -0.000 3/10368 490.0 0.059 0.059 0.036 -0.000 0.000 -0.000 3/10368 500.0 0.058 0.058 0.035 -0.000 0.000 -0.000 3/10368 510.0 0.057 0.057 0.034 -0.000 0.000 -0.000 3/10368 520.0 0.056 0.056 0.034 -0.000 0.000 -0.000 3/10368 530.0 0.055 0.055 0.033 -0.000 0.000 -0.000 3/10368 540.0 0.054 0.054 0.032 -0.000 0.000 -0.000 3/10368 550.0 0.053 0.053 0.032 -0.000 0.000 -0.000 3/10368 560.0 0.052 0.052 0.031 -0.000 0.000 -0.000 3/10368 570.0 0.051 0.051 0.031 -0.000 0.000 -0.000 3/10368 580.0 0.050 0.050 0.030 -0.000 0.000 -0.000 3/10368 590.0 0.049 0.049 0.030 -0.000 0.000 -0.000 3/10368 600.0 0.048 0.048 0.029 -0.000 0.000 -0.000 3/10368 610.0 0.048 0.048 0.029 -0.000 0.000 -0.000 3/10368 620.0 0.047 0.047 0.028 -0.000 0.000 -0.000 3/10368 630.0 0.046 0.046 0.028 -0.000 0.000 -0.000 3/10368 640.0 0.045 0.045 0.027 -0.000 0.000 -0.000 3/10368 650.0 0.045 0.045 0.027 -0.000 0.000 -0.000 3/10368 660.0 0.044 0.044 0.026 -0.000 0.000 -0.000 3/10368 670.0 0.043 0.043 0.026 -0.000 0.000 -0.000 3/10368 680.0 0.043 0.043 0.026 -0.000 0.000 -0.000 3/10368 690.0 0.042 0.042 0.025 -0.000 0.000 -0.000 3/10368 700.0 0.042 0.042 0.025 -0.000 0.000 -0.000 3/10368 710.0 0.041 0.041 0.025 -0.000 0.000 -0.000 3/10368 720.0 0.040 0.040 0.024 -0.000 0.000 -0.000 3/10368 730.0 0.040 0.040 0.024 -0.000 0.000 -0.000 3/10368 740.0 0.039 0.039 0.024 -0.000 0.000 -0.000 3/10368 750.0 0.039 0.039 0.023 -0.000 0.000 -0.000 3/10368 760.0 0.038 0.038 0.023 -0.000 0.000 -0.000 3/10368 770.0 0.038 0.038 0.023 -0.000 0.000 -0.000 3/10368 780.0 0.037 0.037 0.022 -0.000 0.000 -0.000 3/10368 790.0 0.037 0.037 0.022 -0.000 0.000 -0.000 3/10368 800.0 0.036 0.036 0.022 -0.000 0.000 -0.000 3/10368 810.0 0.036 0.036 0.022 -0.000 0.000 -0.000 3/10368 820.0 0.035 0.035 0.021 -0.000 0.000 -0.000 3/10368 830.0 0.035 0.035 0.021 -0.000 0.000 -0.000 3/10368 840.0 0.035 0.035 0.021 -0.000 0.000 -0.000 3/10368 850.0 0.034 0.034 0.020 -0.000 0.000 -0.000 3/10368 860.0 0.034 0.034 0.020 -0.000 0.000 -0.000 3/10368 870.0 0.033 0.033 0.020 -0.000 0.000 -0.000 3/10368 880.0 0.033 0.033 0.020 -0.000 0.000 -0.000 3/10368 890.0 0.033 0.033 0.020 -0.000 0.000 -0.000 3/10368 900.0 0.032 0.032 0.019 -0.000 0.000 -0.000 3/10368 910.0 0.032 0.032 0.019 -0.000 0.000 -0.000 3/10368 920.0 0.032 0.032 0.019 -0.000 0.000 -0.000 3/10368 930.0 0.031 0.031 0.019 -0.000 0.000 -0.000 3/10368 940.0 0.031 0.031 0.019 -0.000 0.000 -0.000 3/10368 950.0 0.031 0.031 0.018 -0.000 0.000 -0.000 3/10368 960.0 0.030 0.030 0.018 -0.000 0.000 -0.000 3/10368 970.0 0.030 0.030 0.018 -0.000 0.000 -0.000 3/10368 980.0 0.030 0.030 0.018 -0.000 0.000 -0.000 3/10368 990.0 0.029 0.029 0.018 -0.000 0.000 -0.000 3/10368 1000.0 0.029 0.029 0.017 -0.000 0.000 -0.000 3/10368 Thermal conductivity related properties were written into "kappa-m3612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:26:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|