----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:01:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -6.173633870000000 6.173633870000000 6.173633870000000 b 6.173633870000000 -6.173633870000000 6.173633870000000 c 6.173633870000000 6.173633870000000 -6.173633870000000 Atomic positions (fractional): *1 Mg 0.03175737094935 0.26561326388670 0.02492643969567 24.305 2 Mg 0.46824262905065 0.49316906874631 0.23385589293735 24.305 3 Mg 0.75931317580897 0.23438673611330 0.26614410706265 24.305 4 Mg 0.26614410706265 0.75931317580897 0.23438673611330 24.305 5 Mg 0.49316906874632 0.23385589293735 0.46824262905065 24.305 6 Mg 0.23438673611330 0.26614410706265 0.75931317580897 24.305 7 Mg 0.02492643969567 0.03175737094935 0.26561326388670 24.305 8 Mg 0.26561326388670 0.02492643969567 0.03175737094935 24.305 9 Mg 0.23385589293735 0.46824262905065 0.49316906874631 24.305 10 Mg 0.00683093125368 0.47507356030433 0.74068682419103 24.305 11 Mg 0.47507356030433 0.74068682419103 0.00683093125368 24.305 12 Mg 0.74068682419103 0.00683093125368 0.47507356030433 24.305 13 Mg 0.96824262905065 0.73438673611330 0.97507356030433 24.305 14 Mg 0.53175737094935 0.50683093125368 0.76614410706265 24.305 15 Mg 0.24068682419103 0.76561326388670 0.73385589293735 24.305 16 Mg 0.73385589293735 0.24068682419103 0.76561326388670 24.305 17 Mg 0.25931317580897 0.99316906874632 0.52492643969567 24.305 18 Mg 0.52492643969567 0.25931317580897 0.99316906874632 24.305 19 Mg 0.99316906874632 0.52492643969567 0.25931317580897 24.305 20 Mg 0.76614410706265 0.53175737094935 0.50683093125368 24.305 21 Mg 0.73438673611330 0.97507356030433 0.96824262905065 24.305 22 Mg 0.97507356030433 0.96824262905065 0.73438673611330 24.305 23 Mg 0.76561326388670 0.73385589293735 0.24068682419103 24.305 24 Mg 0.50683093125368 0.76614410706265 0.53175737094935 24.305 *25 As 0.02283860956362 0.77283860956362 0.25000000000000 74.922 26 As 0.77283860956362 0.25000000000000 0.02283860956362 74.922 27 As 0.25000000000000 0.02283860956362 0.77283860956362 74.922 28 As 0.72716139043638 0.75000000000000 0.47716139043638 74.922 29 As 0.75000000000000 0.47716139043638 0.72716139043638 74.922 30 As 0.47716139043638 0.72716139043638 0.75000000000000 74.922 31 As 0.97716139043638 0.22716139043638 0.75000000000000 74.922 32 As 0.22716139043638 0.75000000000000 0.97716139043638 74.922 33 As 0.75000000000000 0.97716139043638 0.22716139043638 74.922 34 As 0.27283860956362 0.25000000000000 0.52283860956362 74.922 35 As 0.25000000000000 0.52283860956362 0.27283860956362 74.922 36 As 0.52283860956362 0.27283860956362 0.25000000000000 74.922 *37 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 38 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 39 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 40 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.347267739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.347267739999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.347267739999999 Atomic positions (fractional): *1 Mg 0.12939116631651 0.89553527337916 0.13622209757019 24.305 > 1 2 Mg 0.12939116631651 0.10446472662084 0.36377790242981 24.305 > 2 3 Mg 0.37060883368349 0.89553527337916 0.86377790242981 24.305 > 3 4 Mg 0.36377790242981 0.87060883368349 0.39553527337916 24.305 > 4 5 Mg 0.60446472662084 0.86377790242981 0.62939116631651 24.305 > 5 6 Mg 0.39553527337916 0.36377790242981 0.87060883368349 24.305 > 6 7 Mg 0.13622209757019 0.12939116631651 0.89553527337916 24.305 > 7 8 Mg 0.39553527337916 0.63622209757019 0.62939116631651 24.305 > 8 9 Mg 0.36377790242981 0.12939116631651 0.10446472662084 24.305 > 9 10 Mg 0.60446472662084 0.13622209757019 0.87060883368349 24.305 > 10 11 Mg 0.13622209757019 0.87060883368349 0.60446472662084 24.305 > 11 12 Mg 0.37060883368349 0.10446472662084 0.63622209757019 24.305 > 12 13 Mg 0.37060883368349 0.60446472662084 0.36377790242981 24.305 > 13 14 Mg 0.37060883368349 0.39553527337916 0.13622209757019 24.305 > 14 15 Mg 0.12939116631651 0.60446472662084 0.63622209757019 24.305 > 15 16 Mg 0.13622209757019 0.62939116631651 0.10446472662084 24.305 > 16 17 Mg 0.12939116631651 0.39553527337916 0.86377790242981 24.305 > 17 18 Mg 0.36377790242981 0.62939116631651 0.89553527337916 24.305 > 18 19 Mg 0.89553527337916 0.36377790242981 0.62939116631651 24.305 > 19 20 Mg 0.13622209757019 0.37060883368349 0.39553527337916 24.305 > 20 21 Mg 0.10446472662084 0.86377790242981 0.87060883368349 24.305 > 21 22 Mg 0.36377790242981 0.37060883368349 0.60446472662084 24.305 > 22 23 Mg 0.10446472662084 0.13622209757019 0.62939116631651 24.305 > 23 24 Mg 0.89553527337916 0.63622209757019 0.87060883368349 24.305 > 24 25 Mg 0.62939116631651 0.39553527337916 0.63622209757019 24.305 > 1 26 Mg 0.62939116631651 0.60446472662084 0.86377790242981 24.305 > 2 27 Mg 0.87060883368349 0.39553527337916 0.36377790242981 24.305 > 3 28 Mg 0.86377790242981 0.37060883368349 0.89553527337916 24.305 > 4 29 Mg 0.10446472662084 0.36377790242981 0.12939116631651 24.305 > 5 30 Mg 0.89553527337916 0.86377790242981 0.37060883368349 24.305 > 6 31 Mg 0.63622209757019 0.62939116631651 0.39553527337916 24.305 > 7 32 Mg 0.89553527337916 0.13622209757019 0.12939116631651 24.305 > 8 33 Mg 0.86377790242981 0.62939116631651 0.60446472662084 24.305 > 9 34 Mg 0.10446472662084 0.63622209757019 0.37060883368349 24.305 > 10 35 Mg 0.63622209757019 0.37060883368349 0.10446472662084 24.305 > 11 36 Mg 0.87060883368349 0.60446472662084 0.13622209757019 24.305 > 12 37 Mg 0.87060883368349 0.10446472662084 0.86377790242981 24.305 > 13 38 Mg 0.87060883368349 0.89553527337916 0.63622209757019 24.305 > 14 39 Mg 0.62939116631651 0.10446472662084 0.13622209757019 24.305 > 15 40 Mg 0.63622209757019 0.12939116631651 0.60446472662084 24.305 > 16 41 Mg 0.62939116631651 0.89553527337916 0.36377790242981 24.305 > 17 42 Mg 0.86377790242981 0.12939116631651 0.39553527337916 24.305 > 18 43 Mg 0.39553527337916 0.86377790242981 0.12939116631651 24.305 > 19 44 Mg 0.63622209757019 0.87060883368349 0.89553527337916 24.305 > 20 45 Mg 0.60446472662084 0.36377790242981 0.37060883368349 24.305 > 21 46 Mg 0.86377790242981 0.87060883368349 0.10446472662084 24.305 > 22 47 Mg 0.60446472662084 0.63622209757019 0.12939116631651 24.305 > 23 48 Mg 0.39553527337916 0.13622209757019 0.37060883368349 24.305 > 24 *49 As 0.00000000000000 0.25000000000000 0.77283860956362 74.922 > 25 50 As 0.75000000000000 0.27283860956362 0.50000000000000 74.922 > 26 51 As 0.27283860956362 0.50000000000000 0.75000000000000 74.922 > 27 52 As 0.25000000000000 0.22716139043638 0.50000000000000 74.922 > 28 53 As 0.72716139043638 0.00000000000000 0.75000000000000 74.922 > 29 54 As 0.50000000000000 0.25000000000000 0.22716139043638 74.922 > 30 55 As 0.50000000000000 0.25000000000000 0.72716139043638 74.922 > 31 56 As 0.75000000000000 0.22716139043638 0.00000000000000 74.922 > 32 57 As 0.22716139043638 0.00000000000000 0.75000000000000 74.922 > 33 58 As 0.25000000000000 0.27283860956362 0.00000000000000 74.922 > 34 59 As 0.77283860956362 0.50000000000000 0.75000000000000 74.922 > 35 60 As 0.00000000000000 0.25000000000000 0.27283860956362 74.922 > 36 *61 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 37 62 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 38 63 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 39 64 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 40 65 As 0.50000000000000 0.75000000000000 0.27283860956362 74.922 > 25 66 As 0.25000000000000 0.77283860956362 0.00000000000000 74.922 > 26 67 As 0.77283860956362 0.00000000000000 0.25000000000000 74.922 > 27 68 As 0.75000000000000 0.72716139043638 0.00000000000000 74.922 > 28 69 As 0.22716139043638 0.50000000000000 0.25000000000000 74.922 > 29 70 As 0.00000000000000 0.75000000000000 0.72716139043638 74.922 > 30 71 As 0.00000000000000 0.75000000000000 0.22716139043638 74.922 > 31 72 As 0.25000000000000 0.72716139043638 0.50000000000000 74.922 > 32 73 As 0.72716139043638 0.50000000000000 0.25000000000000 74.922 > 33 74 As 0.75000000000000 0.77283860956362 0.50000000000000 74.922 > 34 75 As 0.27283860956362 0.00000000000000 0.25000000000000 74.922 > 35 76 As 0.50000000000000 0.75000000000000 0.77283860956362 74.922 > 36 77 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 37 78 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 38 79 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 39 80 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.347267739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.347267739999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.347267739999999 Atomic positions (fractional): *1 Mg 0.12939116631651 0.89553527337916 0.13622209757019 24.305 > 1 2 Mg 0.12939116631651 0.10446472662084 0.36377790242981 24.305 > 2 3 Mg 0.37060883368349 0.89553527337916 0.86377790242981 24.305 > 3 4 Mg 0.36377790242981 0.87060883368349 0.39553527337916 24.305 > 4 5 Mg 0.60446472662084 0.86377790242981 0.62939116631651 24.305 > 5 6 Mg 0.39553527337916 0.36377790242981 0.87060883368349 24.305 > 6 7 Mg 0.13622209757019 0.12939116631651 0.89553527337916 24.305 > 7 8 Mg 0.39553527337916 0.63622209757019 0.62939116631651 24.305 > 8 9 Mg 0.36377790242981 0.12939116631651 0.10446472662084 24.305 > 9 10 Mg 0.60446472662084 0.13622209757019 0.87060883368349 24.305 > 10 11 Mg 0.13622209757019 0.87060883368349 0.60446472662084 24.305 > 11 12 Mg 0.37060883368349 0.10446472662084 0.63622209757019 24.305 > 12 13 Mg 0.37060883368349 0.60446472662084 0.36377790242981 24.305 > 13 14 Mg 0.37060883368349 0.39553527337916 0.13622209757019 24.305 > 14 15 Mg 0.12939116631651 0.60446472662084 0.63622209757019 24.305 > 15 16 Mg 0.13622209757019 0.62939116631651 0.10446472662084 24.305 > 16 17 Mg 0.12939116631651 0.39553527337916 0.86377790242981 24.305 > 17 18 Mg 0.36377790242981 0.62939116631651 0.89553527337916 24.305 > 18 19 Mg 0.89553527337916 0.36377790242981 0.62939116631651 24.305 > 19 20 Mg 0.13622209757019 0.37060883368349 0.39553527337916 24.305 > 20 21 Mg 0.10446472662084 0.86377790242981 0.87060883368349 24.305 > 21 22 Mg 0.36377790242981 0.37060883368349 0.60446472662084 24.305 > 22 23 Mg 0.10446472662084 0.13622209757019 0.62939116631651 24.305 > 23 24 Mg 0.89553527337916 0.63622209757019 0.87060883368349 24.305 > 24 25 Mg 0.62939116631651 0.39553527337916 0.63622209757019 24.305 > 1 26 Mg 0.62939116631651 0.60446472662084 0.86377790242981 24.305 > 2 27 Mg 0.87060883368349 0.39553527337916 0.36377790242981 24.305 > 3 28 Mg 0.86377790242981 0.37060883368349 0.89553527337916 24.305 > 4 29 Mg 0.10446472662084 0.36377790242981 0.12939116631651 24.305 > 5 30 Mg 0.89553527337916 0.86377790242981 0.37060883368349 24.305 > 6 31 Mg 0.63622209757019 0.62939116631651 0.39553527337916 24.305 > 7 32 Mg 0.89553527337916 0.13622209757019 0.12939116631651 24.305 > 8 33 Mg 0.86377790242981 0.62939116631651 0.60446472662084 24.305 > 9 34 Mg 0.10446472662084 0.63622209757019 0.37060883368349 24.305 > 10 35 Mg 0.63622209757019 0.37060883368349 0.10446472662084 24.305 > 11 36 Mg 0.87060883368349 0.60446472662084 0.13622209757019 24.305 > 12 37 Mg 0.87060883368349 0.10446472662084 0.86377790242981 24.305 > 13 38 Mg 0.87060883368349 0.89553527337916 0.63622209757019 24.305 > 14 39 Mg 0.62939116631651 0.10446472662084 0.13622209757019 24.305 > 15 40 Mg 0.63622209757019 0.12939116631651 0.60446472662084 24.305 > 16 41 Mg 0.62939116631651 0.89553527337916 0.36377790242981 24.305 > 17 42 Mg 0.86377790242981 0.12939116631651 0.39553527337916 24.305 > 18 43 Mg 0.39553527337916 0.86377790242981 0.12939116631651 24.305 > 19 44 Mg 0.63622209757019 0.87060883368349 0.89553527337916 24.305 > 20 45 Mg 0.60446472662084 0.36377790242981 0.37060883368349 24.305 > 21 46 Mg 0.86377790242981 0.87060883368349 0.10446472662084 24.305 > 22 47 Mg 0.60446472662084 0.63622209757019 0.12939116631651 24.305 > 23 48 Mg 0.39553527337916 0.13622209757019 0.37060883368349 24.305 > 24 *49 As 0.00000000000000 0.25000000000000 0.77283860956362 74.922 > 25 50 As 0.75000000000000 0.27283860956362 0.50000000000000 74.922 > 26 51 As 0.27283860956362 0.50000000000000 0.75000000000000 74.922 > 27 52 As 0.25000000000000 0.22716139043638 0.50000000000000 74.922 > 28 53 As 0.72716139043638 0.00000000000000 0.75000000000000 74.922 > 29 54 As 0.50000000000000 0.25000000000000 0.22716139043638 74.922 > 30 55 As 0.50000000000000 0.25000000000000 0.72716139043638 74.922 > 31 56 As 0.75000000000000 0.22716139043638 0.00000000000000 74.922 > 32 57 As 0.22716139043638 0.00000000000000 0.75000000000000 74.922 > 33 58 As 0.25000000000000 0.27283860956362 0.00000000000000 74.922 > 34 59 As 0.77283860956362 0.50000000000000 0.75000000000000 74.922 > 35 60 As 0.00000000000000 0.25000000000000 0.27283860956362 74.922 > 36 *61 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 37 62 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 38 63 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 39 64 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 40 65 As 0.50000000000000 0.75000000000000 0.27283860956362 74.922 > 25 66 As 0.25000000000000 0.77283860956362 0.00000000000000 74.922 > 26 67 As 0.77283860956362 0.00000000000000 0.25000000000000 74.922 > 27 68 As 0.75000000000000 0.72716139043638 0.00000000000000 74.922 > 28 69 As 0.22716139043638 0.50000000000000 0.25000000000000 74.922 > 29 70 As 0.00000000000000 0.75000000000000 0.72716139043638 74.922 > 30 71 As 0.00000000000000 0.75000000000000 0.22716139043638 74.922 > 31 72 As 0.25000000000000 0.72716139043638 0.50000000000000 74.922 > 32 73 As 0.72716139043638 0.50000000000000 0.25000000000000 74.922 > 33 74 As 0.75000000000000 0.77283860956362 0.50000000000000 74.922 > 34 75 As 0.27283860956362 0.00000000000000 0.25000000000000 74.922 > 35 76 As 0.50000000000000 0.75000000000000 0.77283860956362 74.922 > 36 77 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 37 78 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 38 79 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 39 80 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9766276 0.0000000 0.0000000 0.0000000 8.9766276 0.0000000 0.0000000 0.0000000 8.9766276 -------------------------- Born effective charges -------------------------- 1 Mg 2.1715863 0.1506653 0.2375014 0.1618357 1.7386540 -0.0674253 0.2509665 0.1928663 1.7499098 2 Mg 2.1715863 -0.1506653 -0.2375014 -0.1618357 1.7386540 -0.0674253 -0.2509665 0.1928663 1.7499098 3 Mg 2.1715863 -0.1506653 0.2375014 -0.1618357 1.7386540 0.0674253 0.2509665 -0.1928663 1.7499098 4 Mg 1.7499098 0.2509665 -0.1928663 0.2375014 2.1715863 -0.1506653 0.0674253 -0.1618357 1.7386540 5 Mg 1.7386540 -0.0674253 -0.1618357 0.1928663 1.7499098 -0.2509665 -0.1506653 -0.2375014 2.1715863 6 Mg 1.7386540 0.0674253 -0.1618357 -0.1928663 1.7499098 0.2509665 -0.1506653 0.2375014 2.1715863 7 Mg 1.7499098 0.2509665 0.1928663 0.2375014 2.1715863 0.1506653 -0.0674253 0.1618357 1.7386540 8 Mg 1.7386540 -0.0674253 0.1618357 0.1928663 1.7499098 0.2509665 0.1506653 0.2375014 2.1715863 9 Mg 1.7499098 -0.2509665 0.1928663 -0.2375014 2.1715863 -0.1506653 -0.0674253 -0.1618357 1.7386540 10 Mg 1.7386540 0.0674253 0.1618357 -0.1928663 1.7499098 -0.2509665 0.1506653 -0.2375014 2.1715863 11 Mg 1.7499098 -0.2509665 -0.1928663 -0.2375014 2.1715863 0.1506653 0.0674253 0.1618357 1.7386540 12 Mg 2.1715863 0.1506653 -0.2375014 0.1618357 1.7386540 0.0674253 -0.2509665 -0.1928663 1.7499098 13 Mg 2.1715863 0.1506653 0.2375014 0.1618357 1.7386540 -0.0674253 0.2509665 0.1928663 1.7499098 14 Mg 2.1715863 -0.1506653 -0.2375014 -0.1618357 1.7386540 -0.0674253 -0.2509665 0.1928663 1.7499098 15 Mg 2.1715863 -0.1506653 0.2375014 -0.1618357 1.7386540 0.0674253 0.2509665 -0.1928663 1.7499098 16 Mg 1.7499098 0.2509665 -0.1928663 0.2375014 2.1715863 -0.1506653 0.0674253 -0.1618357 1.7386540 17 Mg 2.1715863 0.1506653 -0.2375014 0.1618357 1.7386540 0.0674253 -0.2509665 -0.1928663 1.7499098 18 Mg 1.7499098 -0.2509665 -0.1928663 -0.2375014 2.1715863 0.1506653 0.0674253 0.1618357 1.7386540 19 Mg 1.7386540 0.0674253 0.1618357 -0.1928663 1.7499098 -0.2509665 0.1506653 -0.2375014 2.1715863 20 Mg 1.7499098 -0.2509665 0.1928663 -0.2375014 2.1715863 -0.1506653 -0.0674253 -0.1618357 1.7386540 21 Mg 1.7386540 -0.0674253 0.1618357 0.1928663 1.7499098 0.2509665 0.1506653 0.2375014 2.1715863 22 Mg 1.7499098 0.2509665 0.1928663 0.2375014 2.1715863 0.1506653 -0.0674253 0.1618357 1.7386540 23 Mg 1.7386540 0.0674253 -0.1618357 -0.1928663 1.7499098 0.2509665 -0.1506653 0.2375014 2.1715863 24 Mg 1.7386540 -0.0674253 -0.1618357 0.1928663 1.7499098 -0.2509665 -0.1506653 -0.2375014 2.1715863 25 As -2.7394173 0.2910523 0.0000000 0.4611150 -2.9873572 0.0000000 0.0000000 -0.0000000 -2.6829120 26 As -2.9873572 0.0000000 0.4611150 0.0000000 -2.6829120 0.0000000 0.2910523 -0.0000000 -2.7394173 27 As -2.6829120 0.0000000 0.0000000 0.0000000 -2.7394173 0.2910523 0.0000000 0.4611150 -2.9873572 28 As -2.9873572 0.0000000 -0.4611150 0.0000000 -2.6829120 0.0000000 -0.2910523 -0.0000000 -2.7394173 29 As -2.6829120 0.0000000 0.0000000 0.0000000 -2.7394173 -0.2910523 0.0000000 -0.4611150 -2.9873572 30 As -2.7394173 -0.2910523 0.0000000 -0.4611150 -2.9873572 0.0000000 0.0000000 -0.0000000 -2.6829120 31 As -2.7394173 0.2910523 0.0000000 0.4611150 -2.9873572 0.0000000 0.0000000 -0.0000000 -2.6829120 32 As -2.9873572 0.0000000 0.4611150 0.0000000 -2.6829120 0.0000000 0.2910523 -0.0000000 -2.7394173 33 As -2.6829120 0.0000000 0.0000000 0.0000000 -2.7394173 0.2910523 0.0000000 0.4611150 -2.9873572 34 As -2.9873572 0.0000000 -0.4611150 0.0000000 -2.6829120 0.0000000 -0.2910523 -0.0000000 -2.7394173 35 As -2.6829120 0.0000000 0.0000000 0.0000000 -2.7394173 -0.2910523 0.0000000 -0.4611150 -2.9873572 36 As -2.7394173 -0.2910523 0.0000000 -0.4611150 -2.9873572 0.0000000 0.0000000 -0.0000000 -2.6829120 37 As -2.9106139 0.5089458 0.2662267 0.2662267 -2.9106139 0.5089458 0.5089458 0.2662267 -2.9106139 38 As -2.9106139 -0.5089458 0.2662267 -0.2662267 -2.9106139 -0.5089458 0.5089458 -0.2662267 -2.9106139 39 As -2.9106139 -0.5089458 -0.2662267 -0.2662267 -2.9106139 0.5089458 -0.5089458 0.2662267 -2.9106139 40 As -2.9106139 0.5089458 -0.2662267 0.2662267 -2.9106139 -0.5089458 -0.5089458 -0.2662267 -2.9106139 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.021 Solver_block: 100 / 240 - Time: 0.436 Solver_block: 200 / 240 - Time: 0.456 Solver_block: 240 / 240 - Time: 0.256 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.286 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:02:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:02:05]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -6.173633870000000 6.173633870000000 6.173633870000000 b 6.173633870000000 -6.173633870000000 6.173633870000000 c 6.173633870000000 6.173633870000000 -6.173633870000000 Atomic positions (fractional): 1 Mg 0.03175737094935 0.26561326388670 0.02492643969567 24.305 2 Mg 0.46824262905065 0.49316906874631 0.23385589293735 24.305 3 Mg 0.75931317580897 0.23438673611330 0.26614410706265 24.305 4 Mg 0.26614410706265 0.75931317580897 0.23438673611330 24.305 5 Mg 0.49316906874632 0.23385589293735 0.46824262905065 24.305 6 Mg 0.23438673611330 0.26614410706265 0.75931317580897 24.305 7 Mg 0.02492643969567 0.03175737094935 0.26561326388670 24.305 8 Mg 0.26561326388670 0.02492643969567 0.03175737094935 24.305 9 Mg 0.23385589293735 0.46824262905065 0.49316906874631 24.305 10 Mg 0.00683093125368 0.47507356030433 0.74068682419103 24.305 11 Mg 0.47507356030433 0.74068682419103 0.00683093125368 24.305 12 Mg 0.74068682419103 0.00683093125368 0.47507356030433 24.305 13 Mg 0.96824262905065 0.73438673611330 0.97507356030433 24.305 14 Mg 0.53175737094935 0.50683093125368 0.76614410706265 24.305 15 Mg 0.24068682419103 0.76561326388670 0.73385589293735 24.305 16 Mg 0.73385589293735 0.24068682419103 0.76561326388670 24.305 17 Mg 0.25931317580897 0.99316906874632 0.52492643969567 24.305 18 Mg 0.52492643969567 0.25931317580897 0.99316906874632 24.305 19 Mg 0.99316906874632 0.52492643969567 0.25931317580897 24.305 20 Mg 0.76614410706265 0.53175737094935 0.50683093125368 24.305 21 Mg 0.73438673611330 0.97507356030433 0.96824262905065 24.305 22 Mg 0.97507356030433 0.96824262905065 0.73438673611330 24.305 23 Mg 0.76561326388670 0.73385589293735 0.24068682419103 24.305 24 Mg 0.50683093125368 0.76614410706265 0.53175737094935 24.305 25 As 0.02283860956362 0.77283860956362 0.25000000000000 74.922 26 As 0.77283860956362 0.25000000000000 0.02283860956362 74.922 27 As 0.25000000000000 0.02283860956362 0.77283860956362 74.922 28 As 0.72716139043638 0.75000000000000 0.47716139043638 74.922 29 As 0.75000000000000 0.47716139043638 0.72716139043638 74.922 30 As 0.47716139043638 0.72716139043638 0.75000000000000 74.922 31 As 0.97716139043638 0.22716139043638 0.75000000000000 74.922 32 As 0.22716139043638 0.75000000000000 0.97716139043638 74.922 33 As 0.75000000000000 0.97716139043638 0.22716139043638 74.922 34 As 0.27283860956362 0.25000000000000 0.52283860956362 74.922 35 As 0.25000000000000 0.52283860956362 0.27283860956362 74.922 36 As 0.52283860956362 0.27283860956362 0.25000000000000 74.922 37 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 38 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 39 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 40 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.347267739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.347267739999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.347267739999999 Atomic positions (fractional): 1 Mg 0.12939116631651 0.89553527337916 0.13622209757019 24.305 > 1 2 Mg 0.12939116631651 0.10446472662084 0.36377790242981 24.305 > 2 3 Mg 0.37060883368349 0.89553527337916 0.86377790242981 24.305 > 3 4 Mg 0.36377790242981 0.87060883368349 0.39553527337916 24.305 > 4 5 Mg 0.60446472662084 0.86377790242981 0.62939116631651 24.305 > 5 6 Mg 0.39553527337916 0.36377790242981 0.87060883368349 24.305 > 6 7 Mg 0.13622209757019 0.12939116631651 0.89553527337916 24.305 > 7 8 Mg 0.39553527337916 0.63622209757019 0.62939116631651 24.305 > 8 9 Mg 0.36377790242981 0.12939116631651 0.10446472662084 24.305 > 9 10 Mg 0.60446472662084 0.13622209757019 0.87060883368349 24.305 > 10 11 Mg 0.13622209757019 0.87060883368349 0.60446472662084 24.305 > 11 12 Mg 0.37060883368349 0.10446472662084 0.63622209757019 24.305 > 12 13 Mg 0.37060883368349 0.60446472662084 0.36377790242981 24.305 > 13 14 Mg 0.37060883368349 0.39553527337916 0.13622209757019 24.305 > 14 15 Mg 0.12939116631651 0.60446472662084 0.63622209757019 24.305 > 15 16 Mg 0.13622209757019 0.62939116631651 0.10446472662084 24.305 > 16 17 Mg 0.12939116631651 0.39553527337916 0.86377790242981 24.305 > 17 18 Mg 0.36377790242981 0.62939116631651 0.89553527337916 24.305 > 18 19 Mg 0.89553527337916 0.36377790242981 0.62939116631651 24.305 > 19 20 Mg 0.13622209757019 0.37060883368349 0.39553527337916 24.305 > 20 21 Mg 0.10446472662084 0.86377790242981 0.87060883368349 24.305 > 21 22 Mg 0.36377790242981 0.37060883368349 0.60446472662084 24.305 > 22 23 Mg 0.10446472662084 0.13622209757019 0.62939116631651 24.305 > 23 24 Mg 0.89553527337916 0.63622209757019 0.87060883368349 24.305 > 24 25 Mg 0.62939116631651 0.39553527337916 0.63622209757019 24.305 > 1 26 Mg 0.62939116631651 0.60446472662084 0.86377790242981 24.305 > 2 27 Mg 0.87060883368349 0.39553527337916 0.36377790242981 24.305 > 3 28 Mg 0.86377790242981 0.37060883368349 0.89553527337916 24.305 > 4 29 Mg 0.10446472662084 0.36377790242981 0.12939116631651 24.305 > 5 30 Mg 0.89553527337916 0.86377790242981 0.37060883368349 24.305 > 6 31 Mg 0.63622209757019 0.62939116631651 0.39553527337916 24.305 > 7 32 Mg 0.89553527337916 0.13622209757019 0.12939116631651 24.305 > 8 33 Mg 0.86377790242981 0.62939116631651 0.60446472662084 24.305 > 9 34 Mg 0.10446472662084 0.63622209757019 0.37060883368349 24.305 > 10 35 Mg 0.63622209757019 0.37060883368349 0.10446472662084 24.305 > 11 36 Mg 0.87060883368349 0.60446472662084 0.13622209757019 24.305 > 12 37 Mg 0.87060883368349 0.10446472662084 0.86377790242981 24.305 > 13 38 Mg 0.87060883368349 0.89553527337916 0.63622209757019 24.305 > 14 39 Mg 0.62939116631651 0.10446472662084 0.13622209757019 24.305 > 15 40 Mg 0.63622209757019 0.12939116631651 0.60446472662084 24.305 > 16 41 Mg 0.62939116631651 0.89553527337916 0.36377790242981 24.305 > 17 42 Mg 0.86377790242981 0.12939116631651 0.39553527337916 24.305 > 18 43 Mg 0.39553527337916 0.86377790242981 0.12939116631651 24.305 > 19 44 Mg 0.63622209757019 0.87060883368349 0.89553527337916 24.305 > 20 45 Mg 0.60446472662084 0.36377790242981 0.37060883368349 24.305 > 21 46 Mg 0.86377790242981 0.87060883368349 0.10446472662084 24.305 > 22 47 Mg 0.60446472662084 0.63622209757019 0.12939116631651 24.305 > 23 48 Mg 0.39553527337916 0.13622209757019 0.37060883368349 24.305 > 24 49 As 0.00000000000000 0.25000000000000 0.77283860956362 74.922 > 49 50 As 0.75000000000000 0.27283860956362 0.50000000000000 74.922 > 50 51 As 0.27283860956362 0.50000000000000 0.75000000000000 74.922 > 51 52 As 0.25000000000000 0.22716139043638 0.50000000000000 74.922 > 52 53 As 0.72716139043638 0.00000000000000 0.75000000000000 74.922 > 53 54 As 0.50000000000000 0.25000000000000 0.22716139043638 74.922 > 54 55 As 0.50000000000000 0.25000000000000 0.72716139043638 74.922 > 55 56 As 0.75000000000000 0.22716139043638 0.00000000000000 74.922 > 56 57 As 0.22716139043638 0.00000000000000 0.75000000000000 74.922 > 57 58 As 0.25000000000000 0.27283860956362 0.00000000000000 74.922 > 58 59 As 0.77283860956362 0.50000000000000 0.75000000000000 74.922 > 59 60 As 0.00000000000000 0.25000000000000 0.27283860956362 74.922 > 60 61 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 61 62 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 62 63 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 63 64 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 64 65 As 0.50000000000000 0.75000000000000 0.27283860956362 74.922 > 49 66 As 0.25000000000000 0.77283860956362 0.00000000000000 74.922 > 50 67 As 0.77283860956362 0.00000000000000 0.25000000000000 74.922 > 51 68 As 0.75000000000000 0.72716139043638 0.00000000000000 74.922 > 52 69 As 0.22716139043638 0.50000000000000 0.25000000000000 74.922 > 53 70 As 0.00000000000000 0.75000000000000 0.72716139043638 74.922 > 54 71 As 0.00000000000000 0.75000000000000 0.22716139043638 74.922 > 55 72 As 0.25000000000000 0.72716139043638 0.50000000000000 74.922 > 56 73 As 0.72716139043638 0.50000000000000 0.25000000000000 74.922 > 57 74 As 0.75000000000000 0.77283860956362 0.50000000000000 74.922 > 58 75 As 0.27283860956362 0.00000000000000 0.25000000000000 74.922 > 59 76 As 0.50000000000000 0.75000000000000 0.77283860956362 74.922 > 60 77 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 61 78 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 62 79 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 63 80 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9766276 0.0000000 0.0000000 0.0000000 8.9766276 0.0000000 0.0000000 0.0000000 8.9766276 -------------------------- Born effective charges -------------------------- 1 Mg 2.1715863 0.1506653 0.2375014 0.1618357 1.7386540 -0.0674253 0.2509665 0.1928663 1.7499098 2 Mg 2.1715863 -0.1506653 -0.2375014 -0.1618357 1.7386540 -0.0674253 -0.2509665 0.1928663 1.7499098 3 Mg 2.1715863 -0.1506653 0.2375014 -0.1618357 1.7386540 0.0674253 0.2509665 -0.1928663 1.7499098 4 Mg 1.7499098 0.2509665 -0.1928663 0.2375014 2.1715863 -0.1506653 0.0674253 -0.1618357 1.7386540 5 Mg 1.7386540 -0.0674253 -0.1618357 0.1928663 1.7499098 -0.2509665 -0.1506653 -0.2375014 2.1715863 6 Mg 1.7386540 0.0674253 -0.1618357 -0.1928663 1.7499098 0.2509665 -0.1506653 0.2375014 2.1715863 7 Mg 1.7499098 0.2509665 0.1928663 0.2375014 2.1715863 0.1506653 -0.0674253 0.1618357 1.7386540 8 Mg 1.7386540 -0.0674253 0.1618357 0.1928663 1.7499098 0.2509665 0.1506653 0.2375014 2.1715863 9 Mg 1.7499098 -0.2509665 0.1928663 -0.2375014 2.1715863 -0.1506653 -0.0674253 -0.1618357 1.7386540 10 Mg 1.7386540 0.0674253 0.1618357 -0.1928663 1.7499098 -0.2509665 0.1506653 -0.2375014 2.1715863 11 Mg 1.7499098 -0.2509665 -0.1928663 -0.2375014 2.1715863 0.1506653 0.0674253 0.1618357 1.7386540 12 Mg 2.1715863 0.1506653 -0.2375014 0.1618357 1.7386540 0.0674253 -0.2509665 -0.1928663 1.7499098 13 Mg 2.1715863 0.1506653 0.2375014 0.1618357 1.7386540 -0.0674253 0.2509665 0.1928663 1.7499098 14 Mg 2.1715863 -0.1506653 -0.2375014 -0.1618357 1.7386540 -0.0674253 -0.2509665 0.1928663 1.7499098 15 Mg 2.1715863 -0.1506653 0.2375014 -0.1618357 1.7386540 0.0674253 0.2509665 -0.1928663 1.7499098 16 Mg 1.7499098 0.2509665 -0.1928663 0.2375014 2.1715863 -0.1506653 0.0674253 -0.1618357 1.7386540 17 Mg 2.1715863 0.1506653 -0.2375014 0.1618357 1.7386540 0.0674253 -0.2509665 -0.1928663 1.7499098 18 Mg 1.7499098 -0.2509665 -0.1928663 -0.2375014 2.1715863 0.1506653 0.0674253 0.1618357 1.7386540 19 Mg 1.7386540 0.0674253 0.1618357 -0.1928663 1.7499098 -0.2509665 0.1506653 -0.2375014 2.1715863 20 Mg 1.7499098 -0.2509665 0.1928663 -0.2375014 2.1715863 -0.1506653 -0.0674253 -0.1618357 1.7386540 21 Mg 1.7386540 -0.0674253 0.1618357 0.1928663 1.7499098 0.2509665 0.1506653 0.2375014 2.1715863 22 Mg 1.7499098 0.2509665 0.1928663 0.2375014 2.1715863 0.1506653 -0.0674253 0.1618357 1.7386540 23 Mg 1.7386540 0.0674253 -0.1618357 -0.1928663 1.7499098 0.2509665 -0.1506653 0.2375014 2.1715863 24 Mg 1.7386540 -0.0674253 -0.1618357 0.1928663 1.7499098 -0.2509665 -0.1506653 -0.2375014 2.1715863 25 As -2.7394173 0.2910523 0.0000000 0.4611150 -2.9873572 0.0000000 0.0000000 -0.0000000 -2.6829120 26 As -2.9873572 0.0000000 0.4611150 0.0000000 -2.6829120 0.0000000 0.2910523 -0.0000000 -2.7394173 27 As -2.6829120 0.0000000 0.0000000 0.0000000 -2.7394173 0.2910523 0.0000000 0.4611150 -2.9873572 28 As -2.9873572 0.0000000 -0.4611150 0.0000000 -2.6829120 0.0000000 -0.2910523 -0.0000000 -2.7394173 29 As -2.6829120 0.0000000 0.0000000 0.0000000 -2.7394173 -0.2910523 0.0000000 -0.4611150 -2.9873572 30 As -2.7394173 -0.2910523 0.0000000 -0.4611150 -2.9873572 0.0000000 0.0000000 -0.0000000 -2.6829120 31 As -2.7394173 0.2910523 0.0000000 0.4611150 -2.9873572 0.0000000 0.0000000 -0.0000000 -2.6829120 32 As -2.9873572 0.0000000 0.4611150 0.0000000 -2.6829120 0.0000000 0.2910523 -0.0000000 -2.7394173 33 As -2.6829120 0.0000000 0.0000000 0.0000000 -2.7394173 0.2910523 0.0000000 0.4611150 -2.9873572 34 As -2.9873572 0.0000000 -0.4611150 0.0000000 -2.6829120 0.0000000 -0.2910523 -0.0000000 -2.7394173 35 As -2.6829120 0.0000000 0.0000000 0.0000000 -2.7394173 -0.2910523 0.0000000 -0.4611150 -2.9873572 36 As -2.7394173 -0.2910523 0.0000000 -0.4611150 -2.9873572 0.0000000 0.0000000 -0.0000000 -2.6829120 37 As -2.9106139 0.5089458 0.2662267 0.2662267 -2.9106139 0.5089458 0.5089458 0.2662267 -2.9106139 38 As -2.9106139 -0.5089458 0.2662267 -0.2662267 -2.9106139 -0.5089458 0.5089458 -0.2662267 -2.9106139 39 As -2.9106139 -0.5089458 -0.2662267 -0.2662267 -2.9106139 0.5089458 -0.5089458 0.2662267 -2.9106139 40 As -2.9106139 0.5089458 -0.2662267 0.2662267 -2.9106139 -0.5089458 -0.5089458 -0.2662267 -2.9106139 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 2026-01-07 19:02:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:02:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -6.173633870000000 6.173633870000000 6.173633870000000 b 6.173633870000000 -6.173633870000000 6.173633870000000 c 6.173633870000000 6.173633870000000 -6.173633870000000 Atomic positions (fractional): 1 Mg 0.03175737094935 0.26561326388670 0.02492643969567 24.305 2 Mg 0.46824262905065 0.49316906874631 0.23385589293735 24.305 3 Mg 0.75931317580897 0.23438673611330 0.26614410706265 24.305 4 Mg 0.26614410706265 0.75931317580897 0.23438673611330 24.305 5 Mg 0.49316906874632 0.23385589293735 0.46824262905065 24.305 6 Mg 0.23438673611330 0.26614410706265 0.75931317580897 24.305 7 Mg 0.02492643969567 0.03175737094935 0.26561326388670 24.305 8 Mg 0.26561326388670 0.02492643969567 0.03175737094935 24.305 9 Mg 0.23385589293735 0.46824262905065 0.49316906874631 24.305 10 Mg 0.00683093125368 0.47507356030433 0.74068682419103 24.305 11 Mg 0.47507356030433 0.74068682419103 0.00683093125368 24.305 12 Mg 0.74068682419103 0.00683093125368 0.47507356030433 24.305 13 Mg 0.96824262905065 0.73438673611330 0.97507356030433 24.305 14 Mg 0.53175737094935 0.50683093125368 0.76614410706265 24.305 15 Mg 0.24068682419103 0.76561326388670 0.73385589293735 24.305 16 Mg 0.73385589293735 0.24068682419103 0.76561326388670 24.305 17 Mg 0.25931317580897 0.99316906874632 0.52492643969567 24.305 18 Mg 0.52492643969567 0.25931317580897 0.99316906874632 24.305 19 Mg 0.99316906874632 0.52492643969567 0.25931317580897 24.305 20 Mg 0.76614410706265 0.53175737094935 0.50683093125368 24.305 21 Mg 0.73438673611330 0.97507356030433 0.96824262905065 24.305 22 Mg 0.97507356030433 0.96824262905065 0.73438673611330 24.305 23 Mg 0.76561326388670 0.73385589293735 0.24068682419103 24.305 24 Mg 0.50683093125368 0.76614410706265 0.53175737094935 24.305 25 As 0.02283860956362 0.77283860956362 0.25000000000000 74.922 26 As 0.77283860956362 0.25000000000000 0.02283860956362 74.922 27 As 0.25000000000000 0.02283860956362 0.77283860956362 74.922 28 As 0.72716139043638 0.75000000000000 0.47716139043638 74.922 29 As 0.75000000000000 0.47716139043638 0.72716139043638 74.922 30 As 0.47716139043638 0.72716139043638 0.75000000000000 74.922 31 As 0.97716139043638 0.22716139043638 0.75000000000000 74.922 32 As 0.22716139043638 0.75000000000000 0.97716139043638 74.922 33 As 0.75000000000000 0.97716139043638 0.22716139043638 74.922 34 As 0.27283860956362 0.25000000000000 0.52283860956362 74.922 35 As 0.25000000000000 0.52283860956362 0.27283860956362 74.922 36 As 0.52283860956362 0.27283860956362 0.25000000000000 74.922 37 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 38 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 39 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 40 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.347267739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.347267739999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.347267739999999 Atomic positions (fractional): 1 Mg 0.12939116631651 0.89553527337916 0.13622209757019 24.305 > 1 2 Mg 0.12939116631651 0.10446472662084 0.36377790242981 24.305 > 2 3 Mg 0.37060883368349 0.89553527337916 0.86377790242981 24.305 > 3 4 Mg 0.36377790242981 0.87060883368349 0.39553527337916 24.305 > 4 5 Mg 0.60446472662084 0.86377790242981 0.62939116631651 24.305 > 5 6 Mg 0.39553527337916 0.36377790242981 0.87060883368349 24.305 > 6 7 Mg 0.13622209757019 0.12939116631651 0.89553527337916 24.305 > 7 8 Mg 0.39553527337916 0.63622209757019 0.62939116631651 24.305 > 8 9 Mg 0.36377790242981 0.12939116631651 0.10446472662084 24.305 > 9 10 Mg 0.60446472662084 0.13622209757019 0.87060883368349 24.305 > 10 11 Mg 0.13622209757019 0.87060883368349 0.60446472662084 24.305 > 11 12 Mg 0.37060883368349 0.10446472662084 0.63622209757019 24.305 > 12 13 Mg 0.37060883368349 0.60446472662084 0.36377790242981 24.305 > 13 14 Mg 0.37060883368349 0.39553527337916 0.13622209757019 24.305 > 14 15 Mg 0.12939116631651 0.60446472662084 0.63622209757019 24.305 > 15 16 Mg 0.13622209757019 0.62939116631651 0.10446472662084 24.305 > 16 17 Mg 0.12939116631651 0.39553527337916 0.86377790242981 24.305 > 17 18 Mg 0.36377790242981 0.62939116631651 0.89553527337916 24.305 > 18 19 Mg 0.89553527337916 0.36377790242981 0.62939116631651 24.305 > 19 20 Mg 0.13622209757019 0.37060883368349 0.39553527337916 24.305 > 20 21 Mg 0.10446472662084 0.86377790242981 0.87060883368349 24.305 > 21 22 Mg 0.36377790242981 0.37060883368349 0.60446472662084 24.305 > 22 23 Mg 0.10446472662084 0.13622209757019 0.62939116631651 24.305 > 23 24 Mg 0.89553527337916 0.63622209757019 0.87060883368349 24.305 > 24 25 Mg 0.62939116631651 0.39553527337916 0.63622209757019 24.305 > 1 26 Mg 0.62939116631651 0.60446472662084 0.86377790242981 24.305 > 2 27 Mg 0.87060883368349 0.39553527337916 0.36377790242981 24.305 > 3 28 Mg 0.86377790242981 0.37060883368349 0.89553527337916 24.305 > 4 29 Mg 0.10446472662084 0.36377790242981 0.12939116631651 24.305 > 5 30 Mg 0.89553527337916 0.86377790242981 0.37060883368349 24.305 > 6 31 Mg 0.63622209757019 0.62939116631651 0.39553527337916 24.305 > 7 32 Mg 0.89553527337916 0.13622209757019 0.12939116631651 24.305 > 8 33 Mg 0.86377790242981 0.62939116631651 0.60446472662084 24.305 > 9 34 Mg 0.10446472662084 0.63622209757019 0.37060883368349 24.305 > 10 35 Mg 0.63622209757019 0.37060883368349 0.10446472662084 24.305 > 11 36 Mg 0.87060883368349 0.60446472662084 0.13622209757019 24.305 > 12 37 Mg 0.87060883368349 0.10446472662084 0.86377790242981 24.305 > 13 38 Mg 0.87060883368349 0.89553527337916 0.63622209757019 24.305 > 14 39 Mg 0.62939116631651 0.10446472662084 0.13622209757019 24.305 > 15 40 Mg 0.63622209757019 0.12939116631651 0.60446472662084 24.305 > 16 41 Mg 0.62939116631651 0.89553527337916 0.36377790242981 24.305 > 17 42 Mg 0.86377790242981 0.12939116631651 0.39553527337916 24.305 > 18 43 Mg 0.39553527337916 0.86377790242981 0.12939116631651 24.305 > 19 44 Mg 0.63622209757019 0.87060883368349 0.89553527337916 24.305 > 20 45 Mg 0.60446472662084 0.36377790242981 0.37060883368349 24.305 > 21 46 Mg 0.86377790242981 0.87060883368349 0.10446472662084 24.305 > 22 47 Mg 0.60446472662084 0.63622209757019 0.12939116631651 24.305 > 23 48 Mg 0.39553527337916 0.13622209757019 0.37060883368349 24.305 > 24 49 As 0.00000000000000 0.25000000000000 0.77283860956362 74.922 > 49 50 As 0.75000000000000 0.27283860956362 0.50000000000000 74.922 > 50 51 As 0.27283860956362 0.50000000000000 0.75000000000000 74.922 > 51 52 As 0.25000000000000 0.22716139043638 0.50000000000000 74.922 > 52 53 As 0.72716139043638 0.00000000000000 0.75000000000000 74.922 > 53 54 As 0.50000000000000 0.25000000000000 0.22716139043638 74.922 > 54 55 As 0.50000000000000 0.25000000000000 0.72716139043638 74.922 > 55 56 As 0.75000000000000 0.22716139043638 0.00000000000000 74.922 > 56 57 As 0.22716139043638 0.00000000000000 0.75000000000000 74.922 > 57 58 As 0.25000000000000 0.27283860956362 0.00000000000000 74.922 > 58 59 As 0.77283860956362 0.50000000000000 0.75000000000000 74.922 > 59 60 As 0.00000000000000 0.25000000000000 0.27283860956362 74.922 > 60 61 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 61 62 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 62 63 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 63 64 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 64 65 As 0.50000000000000 0.75000000000000 0.27283860956362 74.922 > 49 66 As 0.25000000000000 0.77283860956362 0.00000000000000 74.922 > 50 67 As 0.77283860956362 0.00000000000000 0.25000000000000 74.922 > 51 68 As 0.75000000000000 0.72716139043638 0.00000000000000 74.922 > 52 69 As 0.22716139043638 0.50000000000000 0.25000000000000 74.922 > 53 70 As 0.00000000000000 0.75000000000000 0.72716139043638 74.922 > 54 71 As 0.00000000000000 0.75000000000000 0.22716139043638 74.922 > 55 72 As 0.25000000000000 0.72716139043638 0.50000000000000 74.922 > 56 73 As 0.72716139043638 0.50000000000000 0.25000000000000 74.922 > 57 74 As 0.75000000000000 0.77283860956362 0.50000000000000 74.922 > 58 75 As 0.27283860956362 0.00000000000000 0.25000000000000 74.922 > 59 76 As 0.50000000000000 0.75000000000000 0.77283860956362 74.922 > 60 77 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 61 78 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 62 79 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 63 80 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.9766276 0.0000000 0.0000000 0.0000000 8.9766276 0.0000000 0.0000000 0.0000000 8.9766276 -------------------------- Born effective charges -------------------------- 1 Mg 2.1715863 0.1506653 0.2375014 0.1618357 1.7386540 -0.0674253 0.2509665 0.1928663 1.7499098 2 Mg 2.1715863 -0.1506653 -0.2375014 -0.1618357 1.7386540 -0.0674253 -0.2509665 0.1928663 1.7499098 3 Mg 2.1715863 -0.1506653 0.2375014 -0.1618357 1.7386540 0.0674253 0.2509665 -0.1928663 1.7499098 4 Mg 1.7499098 0.2509665 -0.1928663 0.2375014 2.1715863 -0.1506653 0.0674253 -0.1618357 1.7386540 5 Mg 1.7386540 -0.0674253 -0.1618357 0.1928663 1.7499098 -0.2509665 -0.1506653 -0.2375014 2.1715863 6 Mg 1.7386540 0.0674253 -0.1618357 -0.1928663 1.7499098 0.2509665 -0.1506653 0.2375014 2.1715863 7 Mg 1.7499098 0.2509665 0.1928663 0.2375014 2.1715863 0.1506653 -0.0674253 0.1618357 1.7386540 8 Mg 1.7386540 -0.0674253 0.1618357 0.1928663 1.7499098 0.2509665 0.1506653 0.2375014 2.1715863 9 Mg 1.7499098 -0.2509665 0.1928663 -0.2375014 2.1715863 -0.1506653 -0.0674253 -0.1618357 1.7386540 10 Mg 1.7386540 0.0674253 0.1618357 -0.1928663 1.7499098 -0.2509665 0.1506653 -0.2375014 2.1715863 11 Mg 1.7499098 -0.2509665 -0.1928663 -0.2375014 2.1715863 0.1506653 0.0674253 0.1618357 1.7386540 12 Mg 2.1715863 0.1506653 -0.2375014 0.1618357 1.7386540 0.0674253 -0.2509665 -0.1928663 1.7499098 13 Mg 2.1715863 0.1506653 0.2375014 0.1618357 1.7386540 -0.0674253 0.2509665 0.1928663 1.7499098 14 Mg 2.1715863 -0.1506653 -0.2375014 -0.1618357 1.7386540 -0.0674253 -0.2509665 0.1928663 1.7499098 15 Mg 2.1715863 -0.1506653 0.2375014 -0.1618357 1.7386540 0.0674253 0.2509665 -0.1928663 1.7499098 16 Mg 1.7499098 0.2509665 -0.1928663 0.2375014 2.1715863 -0.1506653 0.0674253 -0.1618357 1.7386540 17 Mg 2.1715863 0.1506653 -0.2375014 0.1618357 1.7386540 0.0674253 -0.2509665 -0.1928663 1.7499098 18 Mg 1.7499098 -0.2509665 -0.1928663 -0.2375014 2.1715863 0.1506653 0.0674253 0.1618357 1.7386540 19 Mg 1.7386540 0.0674253 0.1618357 -0.1928663 1.7499098 -0.2509665 0.1506653 -0.2375014 2.1715863 20 Mg 1.7499098 -0.2509665 0.1928663 -0.2375014 2.1715863 -0.1506653 -0.0674253 -0.1618357 1.7386540 21 Mg 1.7386540 -0.0674253 0.1618357 0.1928663 1.7499098 0.2509665 0.1506653 0.2375014 2.1715863 22 Mg 1.7499098 0.2509665 0.1928663 0.2375014 2.1715863 0.1506653 -0.0674253 0.1618357 1.7386540 23 Mg 1.7386540 0.0674253 -0.1618357 -0.1928663 1.7499098 0.2509665 -0.1506653 0.2375014 2.1715863 24 Mg 1.7386540 -0.0674253 -0.1618357 0.1928663 1.7499098 -0.2509665 -0.1506653 -0.2375014 2.1715863 25 As -2.7394173 0.2910523 0.0000000 0.4611150 -2.9873572 0.0000000 0.0000000 -0.0000000 -2.6829120 26 As -2.9873572 0.0000000 0.4611150 0.0000000 -2.6829120 0.0000000 0.2910523 -0.0000000 -2.7394173 27 As -2.6829120 0.0000000 0.0000000 0.0000000 -2.7394173 0.2910523 0.0000000 0.4611150 -2.9873572 28 As -2.9873572 0.0000000 -0.4611150 0.0000000 -2.6829120 0.0000000 -0.2910523 -0.0000000 -2.7394173 29 As -2.6829120 0.0000000 0.0000000 0.0000000 -2.7394173 -0.2910523 0.0000000 -0.4611150 -2.9873572 30 As -2.7394173 -0.2910523 0.0000000 -0.4611150 -2.9873572 0.0000000 0.0000000 -0.0000000 -2.6829120 31 As -2.7394173 0.2910523 0.0000000 0.4611150 -2.9873572 0.0000000 0.0000000 -0.0000000 -2.6829120 32 As -2.9873572 0.0000000 0.4611150 0.0000000 -2.6829120 0.0000000 0.2910523 -0.0000000 -2.7394173 33 As -2.6829120 0.0000000 0.0000000 0.0000000 -2.7394173 0.2910523 0.0000000 0.4611150 -2.9873572 34 As -2.9873572 0.0000000 -0.4611150 0.0000000 -2.6829120 0.0000000 -0.2910523 -0.0000000 -2.7394173 35 As -2.6829120 0.0000000 0.0000000 0.0000000 -2.7394173 -0.2910523 0.0000000 -0.4611150 -2.9873572 36 As -2.7394173 -0.2910523 0.0000000 -0.4611150 -2.9873572 0.0000000 0.0000000 -0.0000000 -2.6829120 37 As -2.9106139 0.5089458 0.2662267 0.2662267 -2.9106139 0.5089458 0.5089458 0.2662267 -2.9106139 38 As -2.9106139 -0.5089458 0.2662267 -0.2662267 -2.9106139 -0.5089458 0.5089458 -0.2662267 -2.9106139 39 As -2.9106139 -0.5089458 -0.2662267 -0.2662267 -2.9106139 0.5089458 -0.5089458 0.2662267 -2.9106139 40 As -2.9106139 0.5089458 -0.2662267 0.2662267 -2.9106139 -0.5089458 -0.5089458 -0.2662267 -2.9106139 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 321, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.482 ( 0.000 0.000 0.000) 0.000 5.581 ( 0.000 0.000 0.000) 0.000 5.581 ( 0.000 0.000 0.000) 0.000 5.581 ( 0.000 0.000 0.000) 0.000 5.596 ( 0.000 0.000 0.000) 0.000 5.596 ( 0.000 0.000 0.000) 0.000 5.625 ( 0.000 0.000 0.000) 0.000 5.625 ( 0.000 0.000 0.000) 0.000 5.625 ( 0.000 0.000 0.000) 0.000 5.943 ( 0.000 0.000 0.000) 0.000 5.943 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 6.126 ( 0.000 0.000 0.000) 0.000 6.126 ( 0.000 0.000 0.000) 0.000 6.126 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.983 ( 0.000 0.000 0.000) 0.000 6.983 ( 0.000 0.000 0.000) 0.000 6.983 ( 0.000 0.000 0.000) 0.000 7.016 ( 0.000 0.000 0.000) 0.000 7.016 ( 0.000 0.000 0.000) 0.000 7.016 ( 0.000 0.000 0.000) 0.000 7.189 ( 0.000 0.000 0.000) 0.000 7.189 ( 0.000 0.000 0.000) 0.000 7.189 ( 0.000 0.000 0.000) 0.000 7.232 ( 0.000 0.000 0.000) 0.000 7.232 ( 0.000 0.000 0.000) 0.000 7.563 ( 0.000 0.000 0.000) 0.000 7.563 ( 0.000 0.000 0.000) 0.000 7.563 ( 0.000 0.000 0.000) 0.000 7.628 ( 0.000 0.000 0.000) 0.000 7.628 ( 0.000 0.000 0.000) 0.000 7.691 ( 0.000 0.000 0.000) 0.000 7.691 ( 0.000 0.000 0.000) 0.000 7.691 ( 0.000 0.000 0.000) 0.000 7.763 ( 0.000 0.000 0.000) 0.000 8.062 ( 0.000 0.000 0.000) 0.000 8.252 ( 0.000 0.000 0.000) 0.000 8.252 ( 0.000 0.000 0.000) 0.000 8.252 ( 0.000 0.000 0.000) 0.000 8.471 ( 0.000 0.000 0.000) 0.000 8.477 ( 0.000 0.000 0.000) 0.000 8.477 ( 0.000 0.000 0.000) 0.000 8.477 ( 0.000 0.000 0.000) 0.000 8.643 ( 0.000 0.000 0.000) 0.000 8.643 ( 0.000 0.000 0.000) 0.000 8.643 ( 0.000 0.000 0.000) 0.000 8.833 ( 0.000 0.000 0.000) 0.000 8.833 ( 0.000 0.000 0.000) 0.000 8.833 ( 0.000 0.000 0.000) 0.000 9.260 ( 0.000 0.000 0.000) 0.000 9.260 ( 0.000 0.000 0.000) 0.000 9.260 ( 0.000 0.000 0.000) 0.000 9.555 ( 0.000 0.000 0.000) 0.000 9.555 ( 0.000 0.000 0.000) 0.000 9.659 ( 0.000 0.000 0.000) 0.000 9.736 ( 0.000 0.000 0.000) 0.000 9.736 ( 0.000 0.000 0.000) 0.000 9.736 ( 0.000 0.000 0.000) 0.000 9.767 ( 0.000 0.000 0.000) 0.000 9.767 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -0.000 19.778 18.689) 27.211 0.569 ( -0.000 20.433 21.518) 29.673 0.958 ( -0.000 34.488 34.494) 48.778 1.721 ( 0.000 -2.099 -2.406) 3.193 1.806 ( 0.000 1.705 -1.500) 2.271 1.823 ( -0.000 -0.776 4.121) 4.193 1.852 ( -0.000 3.368 1.937) 3.886 2.108 ( 0.000 -5.264 -3.612) 6.385 2.188 ( 0.000 -3.202 -1.802) 3.675 2.216 ( 0.000 2.683 -2.520) 3.681 2.349 ( 0.000 -7.513 -1.937) 7.759 2.363 ( 0.000 -2.837 -7.455) 7.977 2.401 ( 0.000 -4.488 -4.445) 6.317 2.415 ( -0.000 -2.852 4.454) 5.289 2.462 ( -0.000 10.730 -1.759) 10.873 2.470 ( -0.000 -2.819 2.470) 3.748 2.561 ( -0.000 5.267 4.638) 7.018 2.586 ( -0.000 5.098 6.687) 8.409 2.901 ( 0.000 -12.707 -11.376) 17.056 2.971 ( 0.000 -8.717 -7.630) 11.584 2.982 ( 0.000 -9.279 -8.149) 12.349 3.067 ( 0.000 -2.861 -9.573) 9.991 3.105 ( 0.000 -1.535 -6.558) 6.735 3.152 ( 0.000 -6.339 3.418) 7.201 3.206 ( 0.000 -0.286 -1.341) 1.371 3.234 ( 0.000 0.681 -6.780) 6.814 3.274 ( -0.000 0.913 4.686) 4.774 3.299 ( -0.000 -4.910 5.750) 7.561 3.374 ( 0.000 -0.484 -0.502) 0.697 3.404 ( -0.000 3.736 2.133) 4.302 3.415 ( 0.000 7.133 -8.137) 10.820 3.451 ( -0.000 -4.326 5.471) 6.974 3.606 ( -0.000 9.806 9.245) 13.477 3.738 ( 0.000 -2.600 -3.452) 4.321 3.943 ( 0.000 -9.538 -4.273) 10.452 4.041 ( 0.000 3.320 -5.622) 6.529 4.065 ( 0.000 -3.209 1.284) 3.456 4.303 ( 0.000 -1.897 -4.583) 4.960 4.383 ( -0.000 -2.136 6.608) 6.945 4.433 ( -0.000 7.732 1.777) 7.933 4.477 ( 0.000 -1.015 -2.934) 3.105 4.520 ( -0.000 0.011 0.431) 0.432 4.562 ( -0.000 1.777 3.915) 4.299 4.575 ( -0.000 1.625 5.153) 5.404 4.585 ( -0.000 4.117 0.242) 4.125 5.174 ( 0.000 -10.060 -3.516) 10.657 5.190 ( 0.000 -1.746 -9.744) 9.899 5.242 ( 0.000 -4.503 -3.503) 5.705 5.402 ( 0.000 -1.841 -3.838) 4.256 5.409 ( -0.000 -1.963 1.661) 2.572 5.447 ( 0.000 2.345 -2.231) 3.237 5.486 ( -0.000 0.536 5.643) 5.668 5.508 ( -0.000 -0.434 0.942) 1.037 5.536 ( -0.000 1.912 0.786) 2.068 5.565 ( -0.000 3.632 0.899) 3.741 5.617 ( -0.000 -0.849 0.909) 1.243 5.621 ( -0.000 2.326 0.406) 2.361 5.695 ( -0.000 2.701 5.292) 5.942 5.751 ( -0.000 6.622 0.573) 6.647 5.783 ( -0.000 3.881 8.694) 9.521 5.957 ( -0.000 2.453 -0.492) 2.501 5.975 ( -0.000 -0.705 3.202) 3.279 5.986 ( -0.000 1.285 -0.306) 1.321 6.116 ( 0.000 -1.684 0.430) 1.738 6.128 ( 0.000 2.151 -1.924) 2.886 6.138 ( -0.000 -0.564 1.583) 1.681 6.272 ( 0.000 -2.060 -2.150) 2.978 6.295 ( 0.000 -0.219 -0.425) 0.478 6.425 ( 0.000 -1.179 -0.803) 1.426 6.443 ( 0.000 -2.095 -2.339) 3.140 6.457 ( 0.000 -0.843 -1.469) 1.694 6.466 ( 0.000 -0.625 0.228) 0.665 6.694 ( -0.000 0.179 1.722) 1.731 6.712 ( -0.000 3.209 0.130) 3.211 6.716 ( -0.000 1.270 2.615) 2.907 6.939 ( 0.000 -2.297 -1.786) 2.909 6.945 ( 0.000 -1.004 -2.134) 2.359 6.980 ( 0.000 -1.010 -0.039) 1.011 6.996 ( 0.000 -1.478 -0.162) 1.487 7.042 ( -0.000 3.077 -1.746) 3.538 7.053 ( -0.000 -0.361 3.136) 3.157 7.143 ( 0.000 0.478 -3.790) 3.820 7.180 ( -0.000 -4.680 4.685) 6.622 7.216 ( -0.000 4.229 -1.771) 4.584 7.283 ( -0.000 2.955 2.410) 3.814 7.315 ( -0.000 3.572 4.838) 6.014 7.535 ( 0.000 -2.342 -1.599) 2.836 7.567 ( 0.000 -2.365 -0.644) 2.451 7.574 ( -0.000 0.238 1.232) 1.255 7.609 ( 0.000 3.090 -3.601) 4.745 7.721 ( -0.000 -0.390 4.839) 4.855 7.781 ( -0.000 5.969 5.429) 8.068 7.840 ( -0.000 8.500 4.821) 9.772 7.890 ( -0.000 6.276 8.756) 10.773 8.009 ( 0.000 -3.274 -3.362) 4.693 8.183 ( 0.000 -1.958 -0.834) 2.128 8.274 ( -0.000 4.726 -1.126) 4.858 8.299 ( -0.000 1.555 4.754) 5.002 8.371 ( -0.000 3.336 4.719) 5.779 8.486 ( -0.000 1.167 1.219) 1.687 8.516 ( -0.000 2.181 2.855) 3.593 8.531 ( -0.000 4.157 3.432) 5.390 8.617 ( 0.000 -0.280 -3.057) 3.069 8.633 ( 0.000 -2.432 1.897) 3.084 8.650 ( -0.000 1.380 -0.092) 1.384 8.818 ( 0.000 -1.560 -0.583) 1.665 8.828 ( 0.000 0.026 -1.146) 1.146 8.866 ( -0.000 2.280 2.410) 3.318 9.030 ( 0.000 -1.323 -1.803) 2.236 9.212 ( 0.000 -3.420 -3.061) 4.589 9.248 ( 0.000 -0.804 -0.784) 1.123 9.495 ( 0.000 -3.437 -3.669) 5.027 9.497 ( 0.000 -2.462 -2.413) 3.448 9.517 ( 0.000 -2.658 -2.343) 3.544 9.625 ( 0.000 -2.690 -2.461) 3.646 9.704 ( 0.000 -3.137 -3.464) 4.673 9.720 ( 0.000 -1.884 -0.559) 1.966 9.723 ( 0.000 -1.536 -4.276) 4.543 9.748 ( -0.000 -0.554 0.671) 0.870 9.767 ( -0.000 1.537 1.667) 2.267 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -0.000 15.485 14.934) 21.513 1.127 ( -0.000 19.867 20.487) 28.538 1.609 ( 0.000 -5.691 -7.245) 9.213 1.754 ( -0.000 10.009 8.024) 12.828 1.809 ( 0.000 -5.634 -3.268) 6.513 1.834 ( -0.000 9.446 11.578) 14.943 1.912 ( -0.000 7.531 9.173) 11.868 2.073 ( 0.000 -1.784 0.746) 1.933 2.100 ( 0.000 -6.237 -10.261) 12.008 2.142 ( -0.000 -0.415 0.742) 0.850 2.142 ( 0.000 -9.927 -11.176) 14.949 2.169 ( 0.000 -6.607 -5.853) 8.827 2.333 ( -0.000 4.938 -0.798) 5.002 2.389 ( 0.000 -0.975 -6.420) 6.494 2.463 ( -0.000 -0.454 0.984) 1.084 2.577 ( 0.000 -6.898 3.402) 7.692 2.587 ( 0.000 -12.274 -5.767) 13.561 2.653 ( -0.000 6.586 7.540) 10.011 2.710 ( -0.000 5.089 -0.143) 5.091 2.849 ( 0.000 -4.236 1.112) 4.380 2.907 ( 0.000 4.609 -13.486) 14.252 2.918 ( -0.000 5.593 4.518) 7.190 3.047 ( 0.000 1.123 -1.931) 2.234 3.110 ( 0.000 -7.339 2.834) 7.867 3.151 ( 0.000 -5.028 0.204) 5.032 3.204 ( 0.000 0.881 -1.250) 1.529 3.301 ( 0.000 -4.245 1.174) 4.404 3.310 ( 0.000 -0.362 -0.629) 0.725 3.351 ( 0.000 -6.304 4.686) 7.855 3.366 ( 0.000 -0.647 -7.634) 7.662 3.444 ( 0.000 5.144 -5.459) 7.501 3.486 ( 0.000 -10.491 -13.638) 17.206 3.579 ( -0.000 8.988 8.582) 12.428 3.837 ( 0.000 -5.331 3.508) 6.382 3.847 ( -0.000 7.703 8.579) 11.530 4.019 ( 0.000 4.512 -5.798) 7.346 4.032 ( 0.000 -3.994 0.794) 4.072 4.206 ( 0.000 -2.839 -5.028) 5.774 4.396 ( 0.000 0.238 -4.761) 4.767 4.429 ( -0.000 -2.403 2.985) 3.832 4.539 ( -0.000 -0.188 2.379) 2.386 4.548 ( -0.000 4.578 3.104) 5.531 4.625 ( -0.000 4.249 -2.759) 5.066 4.635 ( -0.000 -1.326 2.733) 3.038 4.657 ( -0.000 1.546 6.578) 6.757 4.949 ( 0.000 -10.988 -7.021) 13.039 5.008 ( 0.000 -3.715 -9.749) 10.433 5.051 ( 0.000 -7.750 -8.519) 11.517 5.390 ( -0.000 -1.707 3.619) 4.001 5.422 ( -0.000 1.061 -0.116) 1.067 5.473 ( -0.000 3.934 -0.847) 4.024 5.505 ( -0.000 -0.122 1.103) 1.110 5.592 ( -0.000 1.682 3.155) 3.576 5.597 ( -0.000 0.443 4.852) 4.872 5.648 ( -0.000 2.573 0.783) 2.689 5.649 ( -0.000 1.376 0.102) 1.379 5.665 ( -0.000 6.926 1.198) 7.029 5.794 ( -0.000 1.728 4.818) 5.119 5.802 ( -0.000 1.312 2.249) 2.603 5.906 ( 0.000 -3.870 -3.838) 5.450 5.927 ( -0.000 2.925 4.770) 5.596 5.977 ( 0.000 0.300 -3.231) 3.245 6.067 ( -0.000 4.275 3.666) 5.632 6.100 ( 0.000 -2.341 0.737) 2.454 6.124 ( 0.000 -3.671 2.018) 4.189 6.132 ( 0.000 3.669 -3.589) 5.133 6.260 ( -0.000 1.983 0.591) 2.069 6.314 ( -0.000 -0.453 1.255) 1.334 6.374 ( 0.000 -2.409 -1.717) 2.959 6.382 ( 0.000 -2.097 -1.726) 2.716 6.424 ( 0.000 0.365 -1.339) 1.387 6.463 ( 0.000 -0.530 0.274) 0.596 6.745 ( -0.000 1.445 3.542) 3.825 6.771 ( -0.000 4.001 0.556) 4.039 6.782 ( -0.000 2.167 3.028) 3.724 6.886 ( 0.000 -1.989 -1.849) 2.716 6.907 ( 0.000 -0.536 -2.008) 2.078 6.946 ( 0.000 -2.721 -1.097) 2.934 6.990 ( -0.000 -1.384 2.055) 2.478 7.039 ( 0.000 1.765 -3.526) 3.943 7.083 ( -0.000 -0.217 2.276) 2.287 7.122 ( 0.000 1.691 -1.856) 2.511 7.190 ( -0.000 -4.800 5.919) 7.621 7.230 ( 0.000 4.049 -4.549) 6.090 7.356 ( -0.000 3.602 1.522) 3.910 7.429 ( -0.000 2.179 5.762) 6.160 7.479 ( 0.000 -3.737 -0.364) 3.755 7.547 ( 0.000 0.602 -1.580) 1.691 7.598 ( -0.000 -0.340 2.101) 2.128 7.615 ( 0.000 4.600 -3.878) 6.017 7.768 ( -0.000 -2.277 4.391) 4.946 7.860 ( 0.000 -1.665 -2.549) 3.044 7.987 ( -0.000 6.860 1.744) 7.078 8.001 ( -0.000 5.671 3.388) 6.606 8.096 ( -0.000 1.450 10.087) 10.191 8.154 ( 0.000 -1.286 -0.945) 1.596 8.352 ( -0.000 9.730 -1.569) 9.856 8.383 ( -0.000 -0.560 6.177) 6.202 8.467 ( -0.000 2.891 2.974) 4.147 8.541 ( 0.000 0.604 -4.874) 4.911 8.547 ( -0.000 2.591 2.269) 3.444 8.597 ( -0.000 -2.709 4.089) 4.905 8.648 ( -0.000 1.560 7.083) 7.252 8.670 ( -0.000 4.161 3.074) 5.173 8.682 ( -0.000 2.795 0.905) 2.938 8.781 ( 0.000 -2.569 -0.461) 2.610 8.789 ( 0.000 -1.484 -3.012) 3.358 8.958 ( 0.000 -2.018 -6.189) 6.510 8.964 ( -0.000 6.244 4.138) 7.490 9.127 ( 0.000 -3.359 -0.500) 3.396 9.220 ( 0.000 -1.543 -1.468) 2.130 9.377 ( 0.000 -6.817 -5.989) 9.074 9.411 ( 0.000 -0.620 -3.220) 3.279 9.453 ( 0.000 -3.208 0.648) 3.273 9.527 ( 0.000 -6.204 -3.302) 7.028 9.611 ( 0.000 1.117 -8.561) 8.633 9.622 ( 0.000 -3.872 -1.446) 4.133 9.672 ( 0.000 -3.195 -1.083) 3.374 9.770 ( -0.000 1.177 1.218) 1.693 9.799 ( -0.000 0.362 0.899) 0.969 ======================= Grid point 3 (4/18) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.000 -10.501 -11.596) 15.644 1.366 ( -0.000 10.501 11.596) 15.644 1.634 ( 0.000 -16.260 -15.112) 22.198 1.634 ( -0.000 16.260 15.112) 22.198 1.766 ( 0.000 0.380 -6.669) 6.680 1.766 ( -0.000 -0.380 6.669) 6.680 2.014 ( 0.000 -0.632 -6.333) 6.364 2.014 ( -0.000 0.632 6.333) 6.364 2.021 ( 0.000 -4.057 -2.336) 4.682 2.021 ( -0.000 4.057 2.336) 4.682 2.193 ( 0.000 -0.122 -2.926) 2.929 2.193 ( -0.000 0.122 2.926) 2.929 2.331 ( 0.000 -0.971 -0.747) 1.225 2.331 ( -0.000 0.971 0.747) 1.225 2.527 ( 0.000 -4.205 -0.189) 4.209 2.527 ( -0.000 4.205 0.189) 4.209 2.723 ( 0.000 -5.839 -11.675) 13.054 2.723 ( -0.000 5.839 11.675) 13.054 2.805 ( 0.000 2.526 -10.194) 10.502 2.805 ( -0.000 -2.526 10.194) 10.502 2.865 ( 0.000 -8.904 -12.052) 14.985 2.865 ( -0.000 8.904 12.052) 14.985 3.055 ( 0.000 -0.932 -1.443) 1.717 3.055 ( -0.000 0.932 1.443) 1.717 3.084 ( 0.000 -9.346 3.043) 9.829 3.084 ( -0.000 9.346 -3.043) 9.829 3.251 ( 0.000 -4.283 1.405) 4.508 3.251 ( -0.000 4.283 -1.405) 4.508 3.328 ( 0.000 5.183 -4.602) 6.931 3.328 ( -0.000 -5.183 4.602) 6.931 3.433 ( 0.000 2.301 -4.336) 4.908 3.433 ( -0.000 -2.301 4.336) 4.908 3.788 ( 0.000 -7.799 -2.057) 8.066 3.788 ( -0.000 7.799 2.057) 8.066 3.991 ( -0.000 3.172 -2.247) 3.887 3.991 ( 0.000 -3.172 2.247) 3.887 4.060 ( 0.000 -7.374 -5.433) 9.160 4.060 ( -0.000 7.374 5.433) 9.160 4.398 ( 0.000 -5.250 1.997) 5.617 4.398 ( -0.000 5.250 -1.997) 5.617 4.605 ( 0.000 -0.765 -3.957) 4.030 4.605 ( -0.000 0.765 3.957) 4.030 4.632 ( 0.000 -3.415 1.864) 3.891 4.632 ( -0.000 3.415 -1.864) 3.891 4.757 ( 0.000 -2.241 -5.519) 5.957 4.757 ( -0.000 2.241 5.519) 5.957 4.902 ( 0.000 -3.059 1.069) 3.240 4.902 ( -0.000 3.059 -1.069) 3.240 5.417 ( 0.000 1.731 -3.253) 3.685 5.417 ( -0.000 -1.731 3.253) 3.685 5.507 ( 0.000 -2.068 0.825) 2.227 5.507 ( -0.000 2.068 -0.825) 2.227 5.640 ( 0.000 0.766 -1.322) 1.528 5.640 ( -0.000 -0.766 1.322) 1.528 5.650 ( 0.000 0.101 -1.580) 1.584 5.650 ( -0.000 -0.101 1.580) 1.584 5.785 ( 0.000 -5.960 -3.381) 6.852 5.785 ( -0.000 5.960 3.381) 6.852 5.859 ( -0.000 1.356 -0.908) 1.631 5.859 ( 0.000 -1.356 0.908) 1.631 5.944 ( 0.000 -2.368 0.823) 2.507 5.944 ( -0.000 2.368 -0.823) 2.507 6.105 ( 0.000 1.460 -3.621) 3.904 6.105 ( -0.000 -1.460 3.621) 3.904 6.132 ( 0.000 2.473 -3.280) 4.108 6.132 ( -0.000 -2.473 3.280) 4.108 6.294 ( 0.000 -1.541 0.012) 1.541 6.294 ( -0.000 1.541 -0.012) 1.541 6.346 ( 0.000 0.435 -0.489) 0.655 6.346 ( -0.000 -0.435 0.489) 0.655 6.447 ( 0.000 -1.800 -0.595) 1.896 6.447 ( -0.000 1.800 0.595) 1.896 6.802 ( 0.000 -0.000 -1.747) 1.747 6.802 ( -0.000 0.000 1.747) 1.747 6.842 ( 0.000 -0.777 -1.991) 2.137 6.842 ( -0.000 0.777 1.991) 2.137 6.893 ( 0.000 -1.883 -0.374) 1.920 6.893 ( -0.000 1.883 0.374) 1.920 7.010 ( 0.000 0.966 -3.092) 3.240 7.010 ( -0.000 -0.966 3.092) 3.240 7.112 ( 0.000 0.408 -2.193) 2.230 7.112 ( -0.000 -0.408 2.193) 2.230 7.211 ( 0.000 4.049 -5.965) 7.209 7.211 ( -0.000 -4.049 5.965) 7.209 7.421 ( 0.000 -3.832 -0.714) 3.898 7.421 ( -0.000 3.832 0.714) 3.898 7.516 ( 0.000 0.130 -4.494) 4.496 7.516 ( -0.000 -0.130 4.494) 4.496 7.616 ( 0.000 2.374 -3.106) 3.909 7.616 ( -0.000 -2.374 3.106) 3.909 7.798 ( 0.000 0.442 -3.729) 3.755 7.798 ( -0.000 -0.442 3.729) 3.755 8.071 ( 0.000 -3.555 0.837) 3.652 8.071 ( -0.000 3.555 -0.837) 3.652 8.143 ( 0.000 -5.478 3.459) 6.479 8.143 ( -0.000 5.478 -3.459) 6.479 8.452 ( 0.000 -0.075 -6.114) 6.115 8.452 ( -0.000 0.075 6.114) 6.115 8.511 ( 0.000 -6.176 -3.318) 7.011 8.511 ( -0.000 6.176 3.318) 7.011 8.556 ( 0.000 2.197 -3.051) 3.760 8.556 ( -0.000 -2.197 3.051) 3.760 8.728 ( 0.000 0.661 -1.576) 1.709 8.728 ( -0.000 -0.661 1.576) 1.709 8.753 ( 0.000 1.125 -1.248) 1.680 8.753 ( -0.000 -1.125 1.248) 1.680 8.808 ( 0.000 -3.309 -9.725) 10.273 8.808 ( -0.000 3.309 9.725) 10.273 9.111 ( 0.000 -4.923 0.659) 4.967 9.111 ( -0.000 4.923 -0.659) 4.967 9.200 ( 0.000 -3.348 -4.049) 5.254 9.200 ( -0.000 3.348 4.049) 5.254 9.414 ( 0.000 -4.548 -0.384) 4.564 9.414 ( -0.000 4.548 0.384) 4.564 9.491 ( 0.000 0.055 -7.586) 7.586 9.491 ( -0.000 -0.055 7.586) 7.586 9.620 ( 0.000 -2.260 -0.419) 2.299 9.620 ( -0.000 2.260 0.419) 2.299 9.798 ( 0.000 -0.993 -0.372) 1.061 9.798 ( -0.000 0.993 0.372) 1.061 ======================= Grid point 8 (5/18) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 11.388 7.255 20.877) 24.863 0.930 ( 6.560 10.705 22.058) 25.381 1.620 ( 17.298 18.194 31.939) 40.625 1.645 ( -3.908 -4.856 -1.078) 6.326 1.784 ( 1.600 -5.268 -2.170) 5.918 1.802 ( -7.323 -1.229 -0.532) 7.445 1.920 ( 0.763 2.947 0.386) 3.068 2.053 ( 0.123 0.282 -2.671) 2.689 2.094 ( -3.948 -4.454 -3.678) 6.996 2.181 ( -3.443 -5.517 -7.462) 9.898 2.214 ( -8.069 -6.654 -7.977) 13.154 2.236 ( -5.059 -3.943 -6.493) 9.127 2.344 ( 5.888 1.756 -2.400) 6.596 2.411 ( 3.483 3.019 -5.602) 7.255 2.494 ( 2.318 8.522 2.138) 9.087 2.530 ( 3.833 -3.447 -0.034) 5.155 2.622 ( -2.608 3.528 -0.720) 4.445 2.676 ( -6.013 -3.468 -8.898) 11.285 2.713 ( 0.183 -1.213 8.935) 9.019 2.816 ( -1.374 -1.212 -7.279) 7.506 2.890 ( 0.965 -1.256 -0.513) 1.665 2.971 ( 5.034 -1.337 -7.222) 8.904 3.042 ( 2.883 -0.022 -8.195) 8.687 3.101 ( -4.432 4.086 -4.203) 7.349 3.167 ( 2.446 -0.194 -2.819) 3.737 3.216 ( -5.880 1.278 -0.374) 6.028 3.229 ( -0.883 -3.067 3.896) 5.037 3.349 ( 1.776 1.056 -2.167) 2.994 3.370 ( -1.373 1.300 3.085) 3.619 3.446 ( 4.331 -2.631 6.915) 8.573 3.459 ( -1.790 1.278 5.553) 5.973 3.625 ( 3.806 -8.526 7.596) 12.036 3.649 ( -5.874 5.322 7.706) 11.055 3.691 ( 2.516 -2.322 -6.359) 7.222 3.817 ( -6.982 4.197 -11.038) 13.719 3.958 ( 1.370 -5.048 -1.703) 5.501 4.064 ( 2.017 2.452 -4.365) 5.398 4.292 ( 2.361 -1.753 -3.874) 4.864 4.324 ( -1.295 0.816 -3.076) 3.436 4.428 ( -5.896 -0.201 0.598) 5.930 4.479 ( 5.606 0.401 -4.727) 7.343 4.559 ( 0.264 -0.321 4.104) 4.125 4.594 ( 1.157 2.890 1.573) 3.488 4.626 ( -3.677 -2.773 6.848) 8.252 4.671 ( -1.278 -1.166 7.574) 7.769 5.009 ( -4.301 -1.987 -11.968) 12.871 5.073 ( -3.162 -8.368 -8.732) 12.501 5.088 ( -6.973 -5.385 -7.873) 11.816 5.380 ( -2.561 -0.736 1.650) 3.134 5.431 ( 0.712 1.795 1.667) 2.551 5.469 ( 1.768 -1.694 2.449) 3.463 5.523 ( 1.198 1.770 0.274) 2.155 5.550 ( -0.387 2.700 2.080) 3.430 5.577 ( 1.685 0.552 3.661) 4.068 5.596 ( 3.340 3.858 1.861) 5.432 5.649 ( 4.635 1.173 2.662) 5.472 5.674 ( 2.987 2.953 1.409) 4.430 5.742 ( -2.384 -0.932 2.783) 3.781 5.815 ( -1.070 -1.255 5.621) 5.858 5.884 ( 2.110 3.249 3.896) 5.495 5.960 ( -0.803 0.507 -2.187) 2.385 5.997 ( 3.876 -1.026 2.941) 4.972 6.016 ( -1.187 1.107 3.038) 3.445 6.096 ( 1.041 1.871 -2.865) 3.577 6.122 ( -0.323 -0.161 -0.668) 0.759 6.161 ( -1.272 -1.543 3.002) 3.607 6.264 ( 1.926 0.160 -0.424) 1.979 6.294 ( 0.407 2.055 1.438) 2.541 6.385 ( -2.210 -0.814 -3.848) 4.512 6.404 ( -1.072 -3.335 -2.572) 4.346 6.427 ( -0.653 0.050 -1.199) 1.366 6.445 ( -0.749 -0.377 -0.705) 1.095 6.729 ( 2.908 4.004 -0.090) 4.950 6.751 ( 3.597 2.032 1.704) 4.469 6.769 ( 1.828 1.977 2.876) 3.939 6.906 ( -0.342 -0.079 -2.439) 2.464 6.922 ( 1.295 -0.004 -2.736) 3.027 6.953 ( -0.891 0.402 -1.781) 2.032 6.992 ( 0.066 1.849 -1.818) 2.594 7.043 ( 1.740 -1.115 0.150) 2.072 7.080 ( -1.746 -0.346 2.287) 2.898 7.120 ( 2.963 -0.109 -3.036) 4.243 7.162 ( -3.133 1.480 -0.523) 3.505 7.244 ( -2.376 -4.779 5.877) 7.939 7.344 ( 3.813 2.400 1.279) 4.683 7.393 ( 0.655 2.738 5.174) 5.891 7.514 ( 0.594 5.521 -5.654) 7.925 7.538 ( 4.278 -0.493 -3.199) 5.365 7.575 ( 0.518 2.252 -0.682) 2.409 7.621 ( 3.623 -1.797 -0.770) 4.117 7.730 ( -5.422 -1.214 6.330) 8.423 7.929 ( -1.276 1.455 0.125) 1.939 7.935 ( 4.502 1.689 3.614) 6.015 7.969 ( 4.243 -0.523 5.201) 6.733 8.036 ( -1.786 3.021 10.795) 11.351 8.192 ( -2.439 -0.564 1.465) 2.901 8.276 ( 4.867 0.388 0.663) 4.927 8.363 ( -1.288 -0.251 7.957) 8.064 8.474 ( 5.140 5.540 0.781) 7.598 8.528 ( 1.797 1.626 3.124) 3.953 8.555 ( 2.481 -0.180 -1.796) 3.068 8.585 ( 0.441 2.999 3.093) 4.331 8.620 ( -0.915 0.109 2.264) 2.444 8.639 ( 0.362 1.699 3.840) 4.215 8.670 ( 0.023 -0.993 3.640) 3.774 8.794 ( -1.260 -0.587 -1.960) 2.403 8.821 ( -1.353 -1.438 -0.161) 1.981 8.896 ( 0.365 -0.899 2.480) 2.663 9.003 ( 2.021 0.640 -2.819) 3.528 9.175 ( -3.482 -1.389 -1.300) 3.968 9.199 ( -1.734 -2.688 -1.011) 3.354 9.417 ( -0.131 -0.407 -6.115) 6.129 9.423 ( -2.748 -2.650 -6.480) 7.521 9.472 ( -2.908 -2.005 -1.333) 3.775 9.559 ( -0.014 1.260 -6.907) 7.021 9.623 ( -2.030 -3.699 -5.329) 6.797 9.651 ( -2.272 -3.590 -2.373) 4.867 9.725 ( -3.237 -1.298 2.143) 4.093 9.738 ( 1.315 0.121 -1.705) 2.157 9.790 ( -0.548 -0.174 2.188) 2.262 ======================= Grid point 9 (6/18) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 4.345 6.616 15.715) 17.595 1.370 ( -1.793 12.969 16.295) 20.903 1.522 ( -1.432 -8.993 -2.219) 9.372 1.646 ( -7.360 -2.856 -2.507) 8.283 1.752 ( -6.938 -4.232 -5.376) 9.744 1.814 ( -8.719 -2.939 -8.038) 12.218 1.847 ( -10.803 -11.081 -4.895) 16.231 1.939 ( -10.636 -7.115 -3.674) 13.314 2.057 ( 4.675 5.433 -5.812) 9.228 2.135 ( 1.247 -2.486 2.520) 3.753 2.194 ( 4.786 3.370 0.205) 5.857 2.247 ( 7.783 3.139 5.365) 9.960 2.322 ( 4.560 4.426 -1.346) 6.496 2.398 ( 4.012 -1.659 -3.878) 5.821 2.477 ( 1.169 3.729 -3.953) 5.559 2.539 ( 1.550 4.232 2.999) 5.414 2.650 ( 1.976 4.322 3.227) 5.744 2.699 ( 6.372 7.032 4.428) 10.472 2.773 ( 3.148 9.543 -3.401) 10.608 2.797 ( 2.275 2.172 0.820) 3.250 2.824 ( 1.742 0.773 -5.184) 5.523 2.970 ( 1.826 4.006 -7.117) 8.369 3.041 ( 2.138 -0.053 8.169) 8.444 3.078 ( -0.334 -3.346 1.183) 3.565 3.162 ( -2.339 -4.150 3.620) 5.983 3.188 ( 0.186 0.146 -3.245) 3.254 3.254 ( 6.248 -6.418 -7.924) 11.959 3.295 ( -0.514 -0.086 -2.818) 2.866 3.332 ( 6.073 -10.532 -6.944) 14.001 3.438 ( 2.317 -2.504 5.361) 6.355 3.496 ( 4.089 -7.059 8.996) 12.144 3.545 ( 5.892 -6.910 6.391) 11.104 3.650 ( -3.994 7.368 1.417) 8.500 3.812 ( -9.175 6.990 -4.527) 12.390 3.837 ( -10.552 3.182 1.979) 11.197 3.911 ( -1.349 0.512 0.168) 1.453 4.060 ( 3.375 3.017 -1.013) 4.638 4.184 ( 5.019 -6.511 -2.208) 8.512 4.293 ( -3.483 2.982 -4.025) 6.101 4.412 ( -0.794 -0.341 -1.667) 1.878 4.503 ( -3.992 6.670 1.014) 7.839 4.584 ( 1.491 2.033 -4.376) 5.050 4.609 ( -4.198 -4.603 5.747) 8.476 4.708 ( -0.587 -3.019 4.920) 5.802 4.738 ( -3.894 -0.404 6.667) 7.731 4.810 ( -4.682 -5.789 -6.762) 10.058 4.847 ( -2.937 -3.775 -8.521) 9.772 4.918 ( -4.430 -4.619 -4.879) 8.048 5.407 ( -0.951 -0.127 1.540) 1.814 5.457 ( 1.318 -2.506 1.230) 3.087 5.483 ( 0.229 1.763 1.979) 2.660 5.531 ( 1.936 0.107 -0.636) 2.040 5.615 ( -2.263 3.046 0.527) 3.831 5.628 ( 0.613 1.186 -2.389) 2.736 5.660 ( 3.070 0.818 2.622) 4.120 5.701 ( 3.540 -0.834 5.270) 6.403 5.727 ( 2.477 2.282 2.960) 4.484 5.795 ( -4.258 0.912 3.724) 5.730 5.830 ( -3.894 -3.519 0.536) 5.276 5.894 ( 0.279 -2.140 -3.074) 3.756 5.952 ( 4.133 2.175 0.720) 4.726 6.024 ( 3.980 -1.589 2.060) 4.755 6.068 ( 0.670 1.898 -2.064) 2.883 6.099 ( 1.066 2.797 -1.242) 3.241 6.126 ( 0.674 -0.115 2.333) 2.431 6.180 ( 0.041 -1.366 4.554) 4.755 6.273 ( 0.014 0.316 -0.014) 0.317 6.313 ( -0.995 -3.526 -2.427) 4.395 6.331 ( -1.806 0.100 -1.834) 2.576 6.357 ( -0.373 0.837 1.691) 1.923 6.413 ( 0.051 1.070 -1.524) 1.863 6.436 ( -2.012 0.607 -1.020) 2.336 6.783 ( 2.352 3.929 -0.468) 4.603 6.804 ( 3.151 2.399 0.899) 4.061 6.835 ( 2.279 2.742 1.747) 3.971 6.866 ( 1.538 0.235 -3.039) 3.414 6.888 ( 1.506 -0.122 -1.822) 2.367 6.915 ( 0.651 0.262 -3.902) 3.964 7.001 ( -0.174 0.286 -0.359) 0.491 7.031 ( 0.948 -0.683 0.953) 1.508 7.095 ( 0.150 1.107 -2.287) 2.545 7.103 ( -0.763 0.127 1.500) 1.688 7.161 ( -1.996 1.169 -2.290) 3.255 7.258 ( -2.545 -5.003 5.959) 8.187 7.390 ( 3.318 3.536 -0.056) 4.849 7.465 ( 1.420 -0.284 -1.832) 2.335 7.504 ( 1.499 2.261 -0.324) 2.732 7.525 ( 0.687 5.150 -3.404) 6.212 7.563 ( 1.402 0.233 -2.668) 3.023 7.624 ( 2.532 1.092 1.127) 2.979 7.794 ( -3.233 -0.109 3.670) 4.892 7.846 ( 0.743 -3.869 -2.290) 4.557 8.030 ( -0.303 0.071 3.596) 3.609 8.055 ( -0.087 2.589 4.181) 4.919 8.131 ( -3.315 -3.953 2.458) 5.714 8.199 ( -2.525 -3.646 3.459) 5.624 8.378 ( 3.023 8.884 4.294) 10.320 8.453 ( 1.135 1.306 1.297) 2.162 8.492 ( 2.596 -0.914 -1.436) 3.104 8.516 ( 3.220 1.644 -0.597) 3.664 8.577 ( 1.197 -1.003 0.363) 1.604 8.642 ( -1.507 -0.982 1.819) 2.558 8.687 ( -1.766 2.915 1.023) 3.558 8.709 ( -2.373 -1.931 3.369) 4.551 8.748 ( 0.445 0.829 0.679) 1.161 8.770 ( 0.506 -0.561 4.201) 4.269 8.784 ( -1.708 -1.862 3.610) 4.406 8.856 ( -0.287 -3.936 -3.358) 5.182 9.037 ( 2.953 5.538 2.142) 6.632 9.148 ( 0.637 -1.806 1.315) 2.324 9.173 ( -2.677 0.129 -0.854) 2.813 9.265 ( -2.237 -5.431 -7.356) 9.414 9.363 ( 0.759 3.049 -3.133) 4.437 9.453 ( -2.125 -0.917 0.647) 2.403 9.472 ( -0.911 1.463 -8.947) 9.112 9.496 ( 0.109 -3.483 -2.192) 4.117 9.614 ( 0.116 -0.573 1.490) 1.600 9.679 ( 1.592 -4.438 -0.181) 4.719 9.758 ( -3.725 1.520 0.193) 4.028 9.808 ( -0.995 -1.482 1.909) 2.614 ======================= Grid point 10 (7/18) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 4.977 -15.542 -5.883) 17.348 1.365 ( -2.536 -16.091 -13.644) 21.249 1.537 ( -2.667 0.552 9.378) 9.766 1.642 ( -7.288 3.199 4.791) 9.290 1.747 ( -4.671 10.061 6.175) 12.696 1.779 ( -9.322 1.733 -3.681) 10.171 1.865 ( -8.811 7.434 13.199) 17.524 1.956 ( -13.246 3.332 7.724) 15.691 2.028 ( 6.875 4.381 -5.137) 9.635 2.156 ( 2.660 1.597 -1.125) 3.300 2.187 ( 0.367 -3.107 1.361) 3.412 2.271 ( 8.504 -8.075 -6.460) 13.388 2.349 ( 0.023 3.586 -0.578) 3.632 2.398 ( 4.382 3.515 0.975) 5.701 2.458 ( 2.121 7.477 -3.030) 8.342 2.520 ( 4.639 -4.590 -5.437) 8.494 2.633 ( 12.307 -6.655 -6.947) 15.621 2.675 ( 1.378 0.358 -8.472) 8.590 2.754 ( 0.365 1.544 -4.422) 4.698 2.796 ( 0.043 0.660 -2.511) 2.597 2.914 ( -1.001 7.853 -1.707) 8.098 2.995 ( 0.395 4.288 -6.869) 8.108 3.018 ( 2.257 -5.442 -0.396) 5.905 3.078 ( 0.924 -5.260 6.520) 8.428 3.123 ( -0.402 -3.867 3.978) 5.562 3.205 ( 6.183 3.641 -0.727) 7.213 3.245 ( -0.607 3.966 -0.837) 4.099 3.288 ( 4.245 6.387 7.658) 10.838 3.313 ( 5.391 6.499 8.955) 12.308 3.444 ( 2.378 -10.189 3.882) 11.160 3.489 ( 1.727 -4.134 5.220) 6.879 3.589 ( 5.310 -6.204 12.127) 14.621 3.707 ( -1.009 -9.727 -5.974) 11.460 3.712 ( -6.954 10.288 -9.357) 15.548 3.823 ( -12.001 -1.294 -6.130) 13.538 3.952 ( -3.755 2.754 -0.527) 4.686 4.051 ( 2.836 -0.183 -2.179) 3.581 4.194 ( 4.283 3.547 5.803) 8.037 4.320 ( -4.705 4.171 -0.941) 6.358 4.389 ( -1.339 -1.175 -1.382) 2.255 4.499 ( -1.740 1.996 -6.095) 6.646 4.612 ( -1.355 2.196 -0.768) 2.693 4.619 ( 2.072 -2.088 2.880) 4.117 4.639 ( -5.262 -5.599 0.761) 7.721 4.742 ( 0.220 -5.901 1.545) 6.104 4.802 ( -4.699 4.616 5.990) 8.904 4.886 ( -6.011 8.635 4.306) 11.368 4.915 ( -4.491 4.052 5.032) 7.868 5.392 ( 1.053 -1.339 -0.842) 1.900 5.458 ( -0.240 -2.800 2.582) 3.817 5.505 ( -1.120 -0.944 -1.070) 1.814 5.526 ( 3.534 1.273 0.278) 3.767 5.585 ( -1.248 -0.996 -2.683) 3.122 5.624 ( 2.398 1.219 -3.062) 4.075 5.682 ( 2.178 -3.054 0.257) 3.760 5.718 ( 2.371 -2.074 0.749) 3.238 5.738 ( -3.135 -4.896 1.557) 6.018 5.785 ( -0.068 -4.504 -5.679) 7.249 5.823 ( -3.076 -0.332 3.987) 5.047 5.872 ( 1.686 4.163 1.655) 4.787 5.959 ( 2.391 -1.037 -0.689) 2.696 6.036 ( 2.445 -2.017 -1.251) 3.407 6.067 ( 2.101 2.224 3.175) 4.409 6.094 ( 1.603 1.574 -3.419) 4.091 6.125 ( 0.270 -3.397 -2.555) 4.259 6.184 ( -0.241 -3.942 2.070) 4.459 6.280 ( -1.746 0.803 1.258) 2.297 6.304 ( 0.373 1.561 1.208) 2.008 6.330 ( -0.543 0.789 -0.910) 1.321 6.355 ( -0.280 -0.051 0.696) 0.752 6.419 ( -1.997 1.241 -1.376) 2.724 6.435 ( -0.729 0.916 -0.420) 1.244 6.778 ( 2.971 0.096 -3.892) 4.897 6.816 ( 2.262 -0.618 -1.998) 3.081 6.826 ( 2.595 -0.705 -2.859) 3.925 6.872 ( 0.711 1.212 0.013) 1.406 6.898 ( 1.683 2.517 -0.471) 3.064 6.905 ( 1.057 3.979 0.024) 4.117 6.988 ( 1.203 0.012 -0.944) 1.529 7.053 ( -0.897 -0.208 1.842) 2.059 7.076 ( 0.041 -0.064 -0.865) 0.869 7.123 ( -0.331 1.897 -1.205) 2.272 7.143 ( -1.090 0.095 -0.902) 1.417 7.267 ( -3.505 -5.122 5.107) 8.037 7.408 ( 2.027 -0.481 -3.785) 4.321 7.442 ( 3.211 3.026 -0.361) 4.427 7.478 ( 2.964 -0.704 -2.884) 4.195 7.547 ( -0.462 5.351 -5.347) 7.578 7.568 ( 0.954 0.530 1.105) 1.553 7.642 ( 1.934 0.661 -0.670) 2.151 7.762 ( -1.458 -4.202 0.176) 4.451 7.860 ( -0.174 1.312 3.628) 3.862 8.038 ( -1.047 -2.914 -1.993) 3.682 8.078 ( -3.937 -4.392 1.400) 6.062 8.109 ( 0.800 -2.780 0.975) 3.053 8.176 ( -0.351 -3.474 2.808) 4.481 8.383 ( 1.453 -2.191 -5.726) 6.300 8.466 ( 0.354 -3.504 -2.780) 4.487 8.513 ( 2.342 1.731 -2.889) 4.102 8.545 ( -0.308 1.383 1.999) 2.450 8.566 ( 1.693 -0.243 3.960) 4.314 8.610 ( 3.025 -3.790 1.184) 4.992 8.655 ( -2.150 -1.987 -5.591) 6.311 8.712 ( -0.689 0.098 -0.318) 0.765 8.743 ( 0.701 -3.106 -0.512) 3.225 8.759 ( -0.657 -3.253 1.804) 3.777 8.780 ( 0.256 -0.797 1.525) 1.740 8.901 ( -3.955 0.663 4.939) 6.362 9.058 ( 0.270 -3.309 -5.095) 6.081 9.123 ( 2.658 -0.568 0.211) 2.726 9.176 ( -1.990 1.274 0.962) 2.551 9.261 ( -1.661 7.209 5.144) 9.010 9.380 ( -0.680 3.009 -4.437) 5.404 9.425 ( -0.046 -0.216 1.786) 1.799 9.441 ( 1.450 7.249 0.211) 7.396 9.542 ( -3.270 4.009 2.165) 5.609 9.622 ( -0.698 -1.760 0.590) 1.983 9.668 ( 2.117 0.009 4.564) 5.031 9.761 ( -3.545 0.062 -1.457) 3.833 9.805 ( -0.707 -2.097 1.461) 2.652 ======================= Grid point 15 (8/18) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -2.958 -2.958 2.958) 5.123 1.497 ( -3.260 -4.692 -2.466) 6.223 1.497 ( -0.397 1.035 6.124) 6.223 1.577 ( -2.790 -3.718 -0.921) 4.738 1.577 ( -0.934 -0.006 4.645) 4.738 1.740 ( -7.067 -8.728 0.421) 11.238 1.740 ( -3.744 -2.082 10.390) 11.238 1.748 ( -8.347 -8.347 8.347) 14.458 2.065 ( 5.471 5.471 -5.471) 9.475 2.175 ( 2.031 1.432 -4.431) 5.080 2.175 ( 3.231 3.831 -0.832) 5.080 2.271 ( -2.563 -2.563 2.563) 4.439 2.403 ( 5.716 5.716 -5.716) 9.900 2.419 ( 4.677 4.395 -5.806) 8.654 2.419 ( 5.241 5.523 -4.113) 8.654 2.570 ( -2.046 -2.046 2.046) 3.544 2.711 ( 3.457 2.495 -7.307) 8.460 2.711 ( 5.382 6.345 -1.532) 8.460 2.730 ( 5.768 5.768 -5.768) 9.991 2.870 ( 3.076 2.116 -6.917) 7.860 2.870 ( 4.996 5.957 -1.156) 7.860 3.072 ( 0.888 0.888 -0.888) 1.539 3.128 ( -7.480 -8.374 3.907) 11.889 3.128 ( -5.694 -4.801 9.267) 11.889 3.172 ( 2.583 2.583 -2.583) 4.473 3.219 ( 2.623 0.906 -9.492) 9.889 3.219 ( 6.057 7.774 0.812) 9.889 3.299 ( -0.996 -3.043 -7.192) 7.872 3.299 ( 3.098 5.145 5.090) 7.872 3.372 ( 2.074 2.074 -2.074) 3.593 3.565 ( -1.802 -1.802 1.802) 3.122 3.619 ( -4.159 -5.808 -2.438) 7.548 3.619 ( -0.860 0.789 7.457) 7.548 3.755 ( -4.803 -5.591 1.652) 7.553 3.755 ( -3.227 -2.439 6.378) 7.553 3.891 ( 0.356 0.356 -0.356) 0.617 4.094 ( 0.965 0.965 -0.965) 1.671 4.223 ( -0.250 -0.763 -1.804) 1.975 4.223 ( 0.777 1.290 1.277) 1.975 4.442 ( -3.549 -3.549 3.549) 6.147 4.486 ( 1.388 0.447 -5.153) 5.355 4.486 ( 3.270 4.212 0.494) 5.355 4.670 ( -6.246 -6.246 6.246) 10.819 4.682 ( 1.236 0.097 -5.794) 5.926 4.682 ( 3.515 4.655 1.043) 5.926 4.765 ( -6.386 -6.386 6.386) 11.061 4.821 ( -3.805 -4.785 -0.114) 6.115 4.821 ( -1.846 -0.866 5.765) 6.115 5.421 ( 0.125 0.125 -0.125) 0.216 5.480 ( -1.100 -1.330 0.180) 1.736 5.480 ( -0.640 -0.410 1.560) 1.736 5.576 ( 1.045 0.373 -3.730) 3.892 5.576 ( 2.387 3.059 0.298) 3.892 5.598 ( -1.096 -1.096 1.096) 1.898 5.742 ( -0.578 -0.578 0.578) 1.001 5.775 ( -3.427 -3.756 2.112) 5.505 5.775 ( -2.769 -2.440 4.085) 5.505 5.786 ( -0.024 -0.024 0.024) 0.042 5.818 ( 0.425 -0.122 -2.614) 2.651 5.818 ( 1.520 2.067 0.669) 2.651 6.022 ( 1.093 0.385 -3.926) 4.093 6.022 ( 2.510 3.218 0.323) 4.093 6.080 ( 2.242 2.242 -2.242) 3.883 6.097 ( 1.812 1.812 -1.812) 3.138 6.201 ( -3.067 -4.146 -1.248) 5.306 6.201 ( -0.910 0.169 5.225) 5.306 6.252 ( -2.509 -3.413 -1.104) 4.377 6.252 ( -0.703 0.200 4.316) 4.377 6.330 ( 1.798 1.798 -1.798) 3.115 6.383 ( -0.803 -0.803 0.803) 1.391 6.397 ( 0.298 -0.041 -1.651) 1.678 6.397 ( 0.974 1.313 0.379) 1.678 6.817 ( 1.871 1.403 -3.744) 4.414 6.817 ( 2.807 3.276 -0.934) 4.414 6.868 ( 2.874 2.688 -3.618) 5.346 6.868 ( 3.246 3.432 -2.502) 5.346 6.870 ( 1.696 1.696 -1.696) 2.937 6.892 ( -0.214 -0.214 0.214) 0.371 7.019 ( -0.510 -1.062 -1.697) 2.066 7.019 ( 0.593 1.145 1.614) 2.066 7.083 ( 1.015 1.015 -1.015) 1.757 7.120 ( -0.954 -1.345 -0.609) 1.758 7.120 ( -0.172 0.219 1.736) 1.758 7.278 ( -4.716 -4.716 4.716) 8.169 7.440 ( 2.352 1.822 -4.470) 5.370 7.440 ( 3.411 3.941 -1.292) 5.370 7.472 ( 4.105 4.105 -4.105) 7.110 7.542 ( 0.505 -0.051 -2.731) 2.778 7.542 ( 1.618 2.175 0.607) 2.778 7.669 ( 0.943 0.943 -0.943) 1.633 7.810 ( -2.020 -2.673 -0.593) 3.402 7.810 ( -0.714 -0.060 3.326) 3.402 8.038 ( 0.421 0.421 -0.421) 0.730 8.114 ( -4.786 -5.243 2.960) 7.691 8.114 ( -3.873 -3.416 5.700) 7.691 8.194 ( -1.935 -1.935 1.935) 3.351 8.452 ( 1.993 1.528 -3.854) 4.600 8.452 ( 2.924 3.389 -1.063) 4.600 8.520 ( 1.132 1.132 -1.132) 1.960 8.564 ( -0.994 -1.103 0.559) 1.587 8.564 ( -0.776 -0.667 1.212) 1.587 8.661 ( 0.244 0.244 -0.244) 0.423 8.662 ( -0.390 -0.453 0.136) 0.613 8.662 ( -0.263 -0.199 0.516) 0.613 8.749 ( 0.381 0.381 -0.381) 0.660 8.830 ( -3.074 -3.656 0.748) 4.835 8.830 ( -1.911 -1.330 4.237) 4.835 8.832 ( -4.254 -4.254 4.254) 7.368 9.110 ( 0.088 -0.986 -4.387) 4.497 9.110 ( 2.237 3.312 2.061) 4.497 9.153 ( -0.595 -0.595 0.595) 1.031 9.202 ( -0.047 -0.047 0.047) 0.081 9.370 ( 2.151 1.478 -4.840) 5.499 9.370 ( 3.496 4.168 -0.806) 5.499 9.458 ( -1.283 -1.957 -1.414) 2.734 9.458 ( 0.066 0.740 2.631) 2.734 9.649 ( 1.519 1.519 -1.519) 2.632 9.701 ( -2.577 -3.194 0.107) 4.105 9.701 ( -1.342 -0.725 3.811) 4.105 9.817 ( -2.034 -2.034 2.034) 3.523 ======================= Grid point 50 (9/18) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 10.629 10.629 10.629) 18.410 1.201 ( 10.629 10.629 10.629) 18.410 1.510 ( -3.816 -3.816 -3.816) 6.609 1.652 ( -5.377 -5.377 -5.377) 9.313 1.652 ( -5.377 -5.377 -5.377) 9.313 1.801 ( -8.243 -8.243 -8.243) 14.277 1.868 ( -11.199 -11.199 -11.199) 19.397 1.868 ( -11.199 -11.199 -11.199) 19.397 2.132 ( 1.526 1.526 1.526) 2.642 2.132 ( 1.526 1.526 1.526) 2.642 2.189 ( 4.210 4.210 4.210) 7.292 2.267 ( 12.970 12.970 12.970) 22.464 2.375 ( 0.754 0.754 0.754) 1.306 2.450 ( -1.124 -1.124 -1.124) 1.947 2.539 ( -0.544 -0.544 -0.544) 0.942 2.539 ( -0.544 -0.544 -0.544) 0.942 2.652 ( 6.149 6.149 6.149) 10.650 2.739 ( 3.598 3.598 3.598) 6.231 2.739 ( 3.598 3.598 3.598) 6.231 2.877 ( 2.113 2.113 2.113) 3.661 2.877 ( 2.113 2.113 2.113) 3.661 2.985 ( 0.101 0.101 0.101) 0.175 3.019 ( -3.430 -3.430 -3.430) 5.941 3.019 ( -3.430 -3.430 -3.430) 5.941 3.122 ( 0.508 0.508 0.508) 0.880 3.270 ( 3.792 3.792 3.792) 6.568 3.270 ( 3.792 3.792 3.792) 6.568 3.383 ( 1.265 1.265 1.265) 2.191 3.445 ( 1.420 1.420 1.420) 2.460 3.445 ( 1.420 1.420 1.420) 2.460 3.572 ( -1.541 -1.541 -1.541) 2.669 3.595 ( 2.203 2.203 2.203) 3.816 3.595 ( 2.203 2.203 2.203) 3.816 3.700 ( -1.977 -1.977 -1.977) 3.424 3.797 ( -4.607 -4.607 -4.607) 7.979 3.797 ( -4.607 -4.607 -4.607) 7.979 4.114 ( 1.509 1.509 1.509) 2.614 4.278 ( -1.644 -1.644 -1.644) 2.848 4.289 ( -3.198 -3.198 -3.198) 5.539 4.289 ( -3.198 -3.198 -3.198) 5.539 4.534 ( 0.466 0.466 0.466) 0.807 4.560 ( -0.023 -0.023 -0.023) 0.040 4.560 ( -0.023 -0.023 -0.023) 0.040 4.661 ( 1.424 1.424 1.424) 2.467 4.661 ( 1.424 1.424 1.424) 2.467 4.827 ( -9.337 -9.337 -9.337) 16.173 4.905 ( -6.516 -6.516 -6.516) 11.286 4.905 ( -6.516 -6.516 -6.516) 11.286 5.374 ( 1.381 1.381 1.381) 2.393 5.476 ( 0.721 0.721 0.721) 1.249 5.476 ( 0.721 0.721 0.721) 1.249 5.550 ( -0.749 -0.749 -0.749) 1.297 5.610 ( 2.449 2.449 2.449) 4.242 5.610 ( 2.449 2.449 2.449) 4.242 5.686 ( -0.098 -0.098 -0.098) 0.169 5.686 ( -0.098 -0.098 -0.098) 0.169 5.723 ( 4.261 4.261 4.261) 7.379 5.767 ( 0.406 0.406 0.406) 0.703 5.767 ( 0.406 0.406 0.406) 0.703 5.928 ( -1.739 -1.739 -1.739) 3.013 5.983 ( 2.964 2.964 2.964) 5.134 6.054 ( 2.798 2.798 2.798) 4.846 6.054 ( 2.798 2.798 2.798) 4.846 6.119 ( 0.399 0.399 0.399) 0.691 6.135 ( 0.116 0.116 0.116) 0.200 6.135 ( 0.116 0.116 0.116) 0.200 6.301 ( -1.487 -1.487 -1.487) 2.576 6.301 ( -1.487 -1.487 -1.487) 2.576 6.339 ( -0.413 -0.413 -0.413) 0.715 6.339 ( -0.413 -0.413 -0.413) 0.715 6.401 ( -0.565 -0.565 -0.565) 0.979 6.434 ( -0.728 -0.728 -0.728) 1.261 6.813 ( 2.052 2.052 2.052) 3.555 6.826 ( 2.629 2.629 2.629) 4.553 6.826 ( 2.629 2.629 2.629) 4.553 6.897 ( -0.687 -0.687 -0.687) 1.190 6.943 ( -0.023 -0.023 -0.023) 0.040 6.943 ( -0.023 -0.023 -0.023) 0.040 7.022 ( -0.345 -0.345 -0.345) 0.597 7.022 ( -0.345 -0.345 -0.345) 0.597 7.070 ( 0.435 0.435 0.435) 0.754 7.150 ( -0.490 -0.490 -0.490) 0.848 7.150 ( -0.490 -0.490 -0.490) 0.848 7.163 ( -0.760 -0.760 -0.760) 1.317 7.438 ( 2.619 2.619 2.619) 4.536 7.438 ( 2.619 2.619 2.619) 4.536 7.573 ( -0.175 -0.175 -0.175) 0.304 7.573 ( -0.175 -0.175 -0.175) 0.304 7.623 ( 0.999 0.999 0.999) 1.729 7.623 ( 0.999 0.999 0.999) 1.729 7.669 ( 0.359 0.359 0.359) 0.621 7.880 ( -3.038 -3.038 -3.038) 5.262 7.995 ( 1.355 1.355 1.355) 2.346 8.059 ( 1.949 1.949 1.949) 3.375 8.059 ( 1.949 1.949 1.949) 3.375 8.144 ( -1.787 -1.787 -1.787) 3.096 8.399 ( 4.395 4.395 4.395) 7.612 8.399 ( 4.395 4.395 4.395) 7.612 8.569 ( -0.527 -0.527 -0.527) 0.913 8.569 ( -0.527 -0.527 -0.527) 0.913 8.592 ( 2.149 2.149 2.149) 3.722 8.597 ( 1.986 1.986 1.986) 3.439 8.656 ( 0.434 0.434 0.434) 0.751 8.656 ( 0.434 0.434 0.434) 0.751 8.678 ( 2.910 2.910 2.910) 5.041 8.776 ( -1.306 -1.306 -1.306) 2.262 8.776 ( -1.306 -1.306 -1.306) 2.262 8.854 ( -2.096 -2.096 -2.096) 3.631 9.058 ( 2.266 2.266 2.266) 3.925 9.150 ( -0.198 -0.198 -0.198) 0.344 9.150 ( -0.198 -0.198 -0.198) 0.344 9.305 ( -5.350 -5.350 -5.350) 9.267 9.409 ( -0.876 -0.876 -0.876) 1.516 9.409 ( -0.876 -0.876 -0.876) 1.516 9.533 ( -3.989 -3.989 -3.989) 6.909 9.533 ( -3.989 -3.989 -3.989) 6.909 9.589 ( 1.130 1.130 1.130) 1.957 9.703 ( 0.173 0.173 0.173) 0.300 9.752 ( -0.927 -0.927 -0.927) 1.606 9.752 ( -0.927 -0.927 -0.927) 1.606 ======================= Grid point 51 (10/18) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 3.851 -6.508 -4.208) 8.654 1.420 ( 3.851 6.508 4.208) 8.654 1.494 ( -2.194 -7.816 -6.959) 10.692 1.494 ( -2.194 7.816 6.959) 10.692 1.596 ( -9.120 -2.057 -0.539) 9.365 1.596 ( -9.120 2.057 0.539) 9.365 1.671 ( -12.167 -2.630 -3.981) 13.069 1.671 ( -12.167 2.630 3.981) 13.069 2.164 ( 3.591 0.907 -3.421) 5.041 2.164 ( 3.591 -0.907 3.421) 5.041 2.242 ( -1.538 -3.064 -4.985) 6.050 2.242 ( -1.538 3.064 4.985) 6.050 2.477 ( 5.149 -1.580 -0.498) 5.409 2.477 ( 5.149 1.580 0.498) 5.409 2.522 ( 0.773 -2.310 1.237) 2.731 2.522 ( 0.773 2.310 -1.237) 2.731 2.795 ( 3.357 -1.114 -1.928) 4.028 2.795 ( 3.357 1.114 1.928) 4.028 2.882 ( 4.761 0.323 -4.873) 6.820 2.882 ( 4.761 -0.323 4.873) 6.820 2.957 ( -3.252 0.755 -3.568) 4.887 2.957 ( -3.252 -0.755 3.568) 4.887 3.007 ( 0.986 -3.171 -3.400) 4.753 3.007 ( 0.986 3.171 3.400) 4.753 3.245 ( 12.527 -11.800 -11.775) 20.853 3.245 ( 12.527 11.800 11.775) 20.853 3.343 ( 9.385 -3.677 -0.618) 10.098 3.343 ( 9.385 3.677 0.618) 10.098 3.444 ( 6.585 1.914 -4.147) 8.014 3.444 ( 6.585 -1.914 4.147) 8.014 3.502 ( 1.774 1.734 -1.683) 2.998 3.502 ( 1.774 -1.734 1.683) 2.998 3.685 ( -8.657 -5.189 0.357) 10.099 3.685 ( -8.657 5.189 -0.357) 10.099 3.760 ( -13.382 9.103 -12.479) 20.437 3.760 ( -13.382 -9.103 12.479) 20.437 4.160 ( 4.234 -1.554 -4.037) 6.053 4.160 ( 4.234 1.554 4.037) 6.053 4.279 ( -5.980 0.167 -1.356) 6.134 4.279 ( -5.980 -0.167 1.356) 6.134 4.556 ( -0.022 0.093 -4.696) 4.697 4.556 ( -0.022 -0.093 4.696) 4.697 4.602 ( -2.816 -1.731 -4.855) 5.874 4.602 ( -2.816 1.731 4.855) 5.874 4.712 ( -1.766 -2.017 -2.989) 4.015 4.712 ( -1.766 2.017 2.989) 4.015 4.777 ( -6.266 -1.702 -1.842) 6.749 4.777 ( -6.266 1.702 1.842) 6.749 5.435 ( 1.977 -2.571 -2.616) 4.167 5.435 ( 1.977 2.571 2.616) 4.167 5.517 ( -1.974 -1.051 -2.063) 3.043 5.517 ( -1.974 1.051 2.063) 3.043 5.635 ( 1.497 -1.251 -2.372) 3.071 5.635 ( 1.497 1.251 2.372) 3.071 5.698 ( -1.505 -0.441 -1.436) 2.127 5.698 ( -1.505 0.441 1.436) 2.127 5.770 ( 3.271 -0.624 -1.141) 3.520 5.770 ( 3.271 0.624 1.141) 3.520 5.845 ( -0.622 -4.351 -3.342) 5.521 5.845 ( -0.622 4.351 3.342) 5.521 6.063 ( 5.100 -1.843 -3.949) 6.709 6.063 ( 5.100 1.843 3.949) 6.709 6.110 ( 2.292 1.815 -3.140) 4.291 6.110 ( 2.292 -1.815 3.140) 4.291 6.165 ( -0.768 -1.246 -1.564) 2.142 6.165 ( -0.768 1.246 1.564) 2.142 6.234 ( -4.217 -0.946 -1.369) 4.533 6.234 ( -4.217 0.946 1.369) 4.533 6.356 ( 1.393 0.041 -0.314) 1.429 6.356 ( 1.393 -0.041 0.314) 1.429 6.406 ( -2.028 -0.751 -1.249) 2.498 6.406 ( -2.028 0.751 1.249) 2.498 6.854 ( 2.590 -0.977 -1.232) 3.030 6.854 ( 2.590 0.977 1.232) 3.030 6.885 ( 0.753 -0.897 -0.609) 1.320 6.885 ( 0.753 0.897 0.609) 1.320 6.931 ( 3.310 -0.962 0.274) 3.458 6.931 ( 3.310 0.962 -0.274) 3.458 7.014 ( -1.046 0.296 -1.168) 1.596 7.014 ( -1.046 -0.296 1.168) 1.596 7.100 ( 0.565 -0.978 -2.194) 2.468 7.100 ( 0.565 0.978 2.194) 2.468 7.161 ( -2.891 3.014 -3.592) 5.508 7.161 ( -2.891 -3.014 3.592) 5.508 7.486 ( 3.831 -1.473 -1.034) 4.232 7.486 ( 3.831 1.473 1.034) 4.232 7.553 ( 0.465 -1.163 -1.872) 2.253 7.553 ( 0.465 1.163 1.872) 2.253 7.626 ( 2.885 4.801 -5.636) 7.946 7.626 ( 2.885 -4.801 5.636) 7.946 7.770 ( -4.342 -4.004 -5.261) 7.910 7.770 ( -4.342 4.004 5.261) 7.910 8.042 ( 0.802 -2.346 -1.335) 2.816 8.042 ( 0.802 2.346 1.335) 2.816 8.110 ( -2.756 0.278 -1.889) 3.353 8.110 ( -2.756 -0.278 1.889) 3.353 8.497 ( 3.046 -1.484 -3.019) 4.538 8.497 ( 3.046 1.484 3.019) 4.538 8.535 ( 1.935 -2.832 -1.229) 3.644 8.535 ( 1.935 2.832 1.229) 3.644 8.614 ( 2.046 0.630 -2.890) 3.596 8.614 ( 2.046 -0.630 2.890) 3.596 8.666 ( -2.548 -1.082 -2.100) 3.475 8.666 ( -2.548 1.082 2.100) 3.475 8.748 ( -0.471 -0.599 -1.160) 1.388 8.748 ( -0.471 0.599 1.160) 1.388 8.783 ( -2.821 -3.109 -3.155) 5.252 8.783 ( -2.821 3.109 3.155) 5.252 9.129 ( 1.702 -2.271 -2.696) 3.915 9.129 ( 1.702 2.271 2.696) 3.915 9.181 ( -1.008 -2.415 -3.123) 4.074 9.181 ( -1.008 2.415 3.123) 4.074 9.410 ( 0.222 -1.748 -0.442) 1.816 9.410 ( 0.222 1.748 0.442) 1.816 9.454 ( -2.376 -0.094 -2.372) 3.358 9.454 ( -2.376 0.094 2.372) 3.358 9.653 ( 2.608 -3.260 -2.943) 5.108 9.653 ( 2.608 3.260 2.943) 5.108 9.744 ( -3.435 1.225 -2.233) 4.276 9.744 ( -3.435 -1.225 2.233) 4.276 ======================= Grid point 55 (11/18) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 26.862 -0.000 -0.000) 26.862 0.791 ( 27.440 -0.000 -0.000) 27.440 1.335 ( 46.687 -0.000 -0.000) 46.687 1.739 ( -1.175 0.000 0.000) 1.175 1.758 ( -3.235 0.000 0.000) 3.235 1.865 ( 3.880 -0.000 -0.000) 3.880 1.902 ( 5.088 -0.000 -0.000) 5.088 2.080 ( -6.113 0.000 0.000) 6.113 2.143 ( -4.534 0.000 0.000) 4.534 2.250 ( -2.262 0.000 0.000) 2.262 2.251 ( -10.271 0.000 0.000) 10.271 2.274 ( -3.352 0.000 0.000) 3.352 2.349 ( -10.118 0.000 0.000) 10.118 2.354 ( -5.891 0.000 0.000) 5.891 2.411 ( 0.547 -0.000 -0.000) 0.547 2.518 ( 1.387 -0.000 -0.000) 1.387 2.624 ( -0.203 0.000 0.000) 0.203 2.723 ( 16.898 -0.000 -0.000) 16.898 2.796 ( -16.697 0.000 0.000) 16.697 2.883 ( -14.425 0.000 0.000) 14.425 2.896 ( -10.558 0.000 0.000) 10.558 2.923 ( -13.927 0.000 0.000) 13.927 2.987 ( -9.565 0.000 0.000) 9.565 3.059 ( -2.692 0.000 0.000) 2.692 3.133 ( -7.326 0.000 0.000) 7.326 3.262 ( -1.596 0.000 0.000) 1.596 3.289 ( 5.594 -0.000 -0.000) 5.594 3.314 ( 8.694 -0.000 -0.000) 8.694 3.393 ( 5.642 -0.000 -0.000) 5.642 3.429 ( 4.572 -0.000 -0.000) 4.572 3.560 ( 8.487 -0.000 -0.000) 8.487 3.611 ( 8.322 -0.000 -0.000) 8.322 3.669 ( 9.633 -0.000 -0.000) 9.633 3.695 ( -5.145 0.000 0.000) 5.145 3.879 ( -10.125 0.000 0.000) 10.125 3.917 ( -8.276 0.000 0.000) 8.276 4.029 ( -5.866 0.000 0.000) 5.866 4.316 ( 0.151 -0.000 -0.000) 0.151 4.322 ( -3.025 0.000 0.000) 3.025 4.400 ( -5.336 0.000 0.000) 5.336 4.416 ( -7.842 0.000 0.000) 7.842 4.564 ( 9.717 -0.000 -0.000) 9.717 4.581 ( 1.159 -0.000 -0.000) 1.159 4.684 ( 7.870 -0.000 -0.000) 7.870 4.694 ( 9.769 -0.000 -0.000) 9.769 5.044 ( -11.709 0.000 0.000) 11.709 5.166 ( -10.522 0.000 0.000) 10.522 5.173 ( -9.181 0.000 0.000) 9.181 5.411 ( -2.408 0.000 0.000) 2.408 5.438 ( 6.815 -0.000 -0.000) 6.815 5.470 ( 3.274 -0.000 -0.000) 3.274 5.513 ( 2.611 -0.000 -0.000) 2.611 5.526 ( 2.793 -0.000 -0.000) 2.793 5.533 ( 0.518 -0.000 -0.000) 0.518 5.572 ( -2.206 0.000 0.000) 2.206 5.574 ( 4.163 -0.000 -0.000) 4.163 5.627 ( 2.339 -0.000 -0.000) 2.339 5.787 ( 6.824 -0.000 -0.000) 6.824 5.791 ( 8.673 -0.000 -0.000) 8.673 5.889 ( 8.877 -0.000 -0.000) 8.877 5.927 ( -0.197 0.000 0.000) 0.197 5.972 ( -1.177 0.000 0.000) 1.177 6.046 ( 4.713 -0.000 -0.000) 4.713 6.072 ( -3.928 0.000 0.000) 3.928 6.133 ( 0.549 -0.000 -0.000) 0.549 6.178 ( 3.276 -0.000 -0.000) 3.276 6.268 ( -1.812 0.000 0.000) 1.812 6.275 ( -1.712 0.000 0.000) 1.712 6.375 ( -3.386 0.000 0.000) 3.386 6.435 ( -2.130 0.000 0.000) 2.130 6.439 ( -1.978 0.000 0.000) 1.978 6.450 ( -2.181 0.000 0.000) 2.181 6.669 ( -0.807 0.000 0.000) 0.807 6.706 ( 0.982 -0.000 -0.000) 0.982 6.740 ( 2.756 -0.000 -0.000) 2.756 6.913 ( -3.998 0.000 0.000) 3.998 6.914 ( -2.728 0.000 0.000) 2.728 6.947 ( -3.329 0.000 0.000) 3.329 6.990 ( -0.786 0.000 0.000) 0.786 7.030 ( 0.634 -0.000 -0.000) 0.634 7.088 ( -2.950 0.000 0.000) 2.950 7.105 ( 2.630 -0.000 -0.000) 2.630 7.185 ( -0.067 0.000 0.000) 0.067 7.285 ( 2.323 -0.000 -0.000) 2.323 7.324 ( 7.585 -0.000 -0.000) 7.585 7.352 ( 4.767 -0.000 -0.000) 4.767 7.465 ( -5.591 0.000 0.000) 5.591 7.505 ( -3.872 0.000 0.000) 3.872 7.545 ( -0.273 0.000 0.000) 0.273 7.601 ( -3.836 0.000 0.000) 3.836 7.808 ( 4.201 -0.000 -0.000) 4.201 7.851 ( 8.182 -0.000 -0.000) 8.182 7.896 ( 13.415 -0.000 -0.000) 13.415 7.980 ( -4.608 0.000 0.000) 4.608 8.032 ( 14.997 -0.000 -0.000) 14.997 8.215 ( -1.390 0.000 0.000) 1.390 8.271 ( 1.131 -0.000 -0.000) 1.131 8.347 ( 4.776 -0.000 -0.000) 4.776 8.400 ( 9.768 -0.000 -0.000) 9.768 8.516 ( 3.679 -0.000 -0.000) 3.679 8.532 ( -3.519 0.000 0.000) 3.519 8.545 ( 3.416 -0.000 -0.000) 3.416 8.611 ( 6.037 -0.000 -0.000) 6.037 8.640 ( 0.059 -0.000 -0.000) 0.059 8.676 ( 2.439 -0.000 -0.000) 2.439 8.823 ( -0.197 0.000 0.000) 0.197 8.846 ( 0.339 -0.000 -0.000) 0.339 8.871 ( 3.234 -0.000 -0.000) 3.234 8.992 ( -4.605 0.000 0.000) 4.605 9.233 ( -1.776 0.000 0.000) 1.776 9.234 ( -1.714 0.000 0.000) 1.714 9.419 ( -7.909 0.000 0.000) 7.909 9.450 ( -5.424 0.000 0.000) 5.424 9.511 ( -2.758 0.000 0.000) 2.758 9.550 ( -8.984 0.000 0.000) 8.984 9.671 ( -5.878 0.000 0.000) 5.878 9.690 ( -3.143 0.000 0.000) 3.143 9.734 ( 0.473 -0.000 -0.000) 0.473 9.766 ( 1.496 -0.000 -0.000) 1.496 9.785 ( 2.145 -0.000 -0.000) 2.145 ======================= Grid point 62 (12/18) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 22.020 -3.641 -0.000) 22.319 1.194 ( 22.154 -11.193 -0.000) 24.821 1.679 ( -2.201 3.814 0.000) 4.404 1.715 ( -4.238 -6.056 0.000) 7.392 1.813 ( -7.242 10.926 0.000) 13.108 1.848 ( 1.073 4.963 -0.000) 5.078 1.951 ( -10.014 0.142 0.000) 10.015 2.029 ( 21.983 -6.532 -0.000) 22.933 2.105 ( -10.312 6.494 0.000) 12.187 2.126 ( 0.083 -0.902 -0.000) 0.906 2.162 ( -0.159 0.972 0.000) 0.985 2.164 ( -2.393 -2.766 0.000) 3.658 2.312 ( -2.761 -5.245 0.000) 5.927 2.315 ( -3.134 -8.017 0.000) 8.608 2.451 ( -11.621 4.446 0.000) 12.442 2.459 ( -0.473 2.222 0.000) 2.272 2.508 ( -7.971 4.719 0.000) 9.263 2.613 ( 0.459 -6.472 -0.000) 6.488 2.737 ( -6.914 -2.818 0.000) 7.467 2.741 ( -4.693 2.267 0.000) 5.212 2.828 ( -13.780 -10.841 0.000) 17.533 2.888 ( -10.710 -3.713 0.000) 11.336 2.987 ( 13.437 -1.106 -0.000) 13.483 3.075 ( -4.517 -6.347 0.000) 7.790 3.139 ( 10.552 -0.336 -0.000) 10.557 3.208 ( 5.700 9.489 -0.000) 11.069 3.336 ( 4.778 4.044 -0.000) 6.259 3.406 ( 2.949 6.966 -0.000) 7.564 3.409 ( 3.707 8.360 -0.000) 9.145 3.540 ( -1.591 15.758 0.000) 15.838 3.586 ( 9.467 -8.939 -0.000) 13.020 3.629 ( 0.343 8.486 -0.000) 8.493 3.653 ( 8.037 4.971 -0.000) 9.450 3.683 ( -4.921 -3.090 0.000) 5.811 3.813 ( 4.728 -6.539 -0.000) 8.069 3.925 ( -3.280 -5.539 0.000) 6.438 4.001 ( -3.447 -5.576 0.000) 6.556 4.216 ( -4.959 5.156 0.000) 7.154 4.326 ( -5.750 -3.764 0.000) 6.872 4.333 ( -0.891 -1.828 0.000) 2.033 4.421 ( -4.862 -8.383 0.000) 9.691 4.572 ( -2.504 -1.249 0.000) 2.798 4.643 ( 2.039 2.583 -0.000) 3.291 4.719 ( -0.864 1.719 0.000) 1.924 4.777 ( 6.839 3.222 -0.000) 7.560 4.907 ( -1.765 4.052 0.000) 4.420 4.991 ( -12.447 3.432 0.000) 12.911 5.007 ( -7.756 3.455 0.000) 8.491 5.387 ( 1.833 1.664 -0.000) 2.476 5.492 ( 2.373 0.977 -0.000) 2.566 5.510 ( 3.425 2.052 -0.000) 3.992 5.532 ( 2.017 0.578 -0.000) 2.098 5.537 ( -1.462 -2.266 0.000) 2.696 5.572 ( 0.867 -2.323 -0.000) 2.479 5.660 ( 3.668 -1.278 -0.000) 3.884 5.666 ( 8.182 -5.015 -0.000) 9.597 5.698 ( 3.707 -4.340 -0.000) 5.707 5.838 ( 5.880 2.795 -0.000) 6.510 5.863 ( 2.044 6.439 -0.000) 6.756 5.910 ( -3.811 3.563 0.000) 5.217 5.944 ( 6.124 -3.006 -0.000) 6.822 6.032 ( -3.607 -3.088 0.000) 4.748 6.050 ( 3.149 2.896 -0.000) 4.279 6.070 ( 3.996 -3.495 -0.000) 5.309 6.103 ( -1.392 4.196 0.000) 4.421 6.219 ( 3.414 1.103 -0.000) 3.588 6.272 ( 1.653 -1.867 -0.000) 2.494 6.277 ( -0.756 -1.975 0.000) 2.115 6.351 ( -2.381 -1.245 0.000) 2.687 6.374 ( -2.759 3.339 0.000) 4.331 6.414 ( -2.907 -1.716 0.000) 3.376 6.422 ( -1.472 -0.470 0.000) 1.546 6.697 ( -0.107 -4.021 0.000) 4.023 6.749 ( 0.976 -4.089 -0.000) 4.204 6.777 ( 0.240 -1.354 -0.000) 1.375 6.866 ( -4.887 -1.587 0.000) 5.138 6.881 ( -0.472 0.951 0.000) 1.061 6.894 ( -4.693 -0.481 0.000) 4.717 6.978 ( 0.902 0.819 -0.000) 1.218 7.050 ( -0.160 -1.730 0.000) 1.737 7.071 ( -1.984 -1.294 0.000) 2.369 7.120 ( 0.867 1.301 -0.000) 1.563 7.162 ( 0.441 1.900 -0.000) 1.950 7.337 ( 0.125 -4.058 -0.000) 4.060 7.370 ( 4.407 4.856 -0.000) 6.558 7.405 ( -4.283 -0.727 0.000) 4.344 7.422 ( 3.377 -1.665 -0.000) 3.765 7.478 ( -5.495 -4.553 0.000) 7.137 7.557 ( -1.470 -1.352 0.000) 1.998 7.592 ( 0.178 -3.255 -0.000) 3.260 7.805 ( 2.364 3.616 -0.000) 4.320 7.901 ( -3.097 2.233 0.000) 3.818 7.991 ( 2.520 -5.715 -0.000) 6.246 8.089 ( 12.689 0.699 -0.000) 12.709 8.179 ( 10.581 5.424 -0.000) 11.890 8.194 ( 1.212 1.244 -0.000) 1.737 8.324 ( 1.692 -3.810 -0.000) 4.169 8.436 ( 3.179 -3.186 -0.000) 4.501 8.451 ( -1.379 -0.221 0.000) 1.397 8.571 ( 4.212 -4.696 -0.000) 6.308 8.581 ( 1.816 1.028 -0.000) 2.087 8.589 ( 7.221 -1.388 -0.000) 7.353 8.618 ( 0.426 3.729 -0.000) 3.754 8.709 ( 1.805 -0.038 -0.000) 1.806 8.716 ( 2.814 -1.372 -0.000) 3.131 8.808 ( -2.369 3.275 0.000) 4.042 8.819 ( 6.796 4.012 -0.000) 7.892 8.943 ( -4.539 -2.551 0.000) 5.207 8.985 ( 7.102 -5.795 -0.000) 9.166 9.155 ( -1.374 6.560 0.000) 6.702 9.206 ( -2.072 0.532 0.000) 2.140 9.329 ( -6.396 -2.874 0.000) 7.012 9.336 ( -8.023 3.625 0.000) 8.804 9.424 ( -9.778 -0.810 0.000) 9.811 9.457 ( -1.780 2.364 0.000) 2.959 9.584 ( -4.770 1.025 0.000) 4.879 9.641 ( -3.483 0.188 0.000) 3.488 9.723 ( 2.102 4.345 -0.000) 4.826 9.790 ( 2.697 0.033 -0.000) 2.697 9.808 ( 1.373 0.347 -0.000) 1.417 ======================= Grid point 63 (13/18) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 22.277 -0.000 4.935) 22.818 1.210 ( 21.945 -0.000 9.992) 24.112 1.658 ( -3.043 -0.000 -6.643) 7.307 1.695 ( -6.031 0.000 1.889) 6.320 1.864 ( 0.161 -0.000 -5.551) 5.554 1.878 ( -2.759 0.000 1.390) 3.089 1.972 ( -10.894 0.000 0.402) 10.902 2.005 ( 20.783 -0.000 5.234) 21.432 2.078 ( -1.569 -0.000 -4.194) 4.477 2.114 ( -10.532 0.000 -6.576) 12.416 2.139 ( -4.856 0.000 -1.111) 4.982 2.229 ( 4.115 0.000 10.251) 11.046 2.240 ( 0.596 -0.000 -3.134) 3.190 2.278 ( -6.818 0.000 0.848) 6.871 2.465 ( -6.330 0.000 -3.547) 7.256 2.512 ( 0.749 0.000 6.090) 6.136 2.581 ( -10.905 0.000 0.554) 10.919 2.597 ( -5.421 0.000 6.858) 8.742 2.697 ( -5.514 0.000 -1.802) 5.801 2.731 ( -8.027 0.000 0.846) 8.071 2.825 ( -5.626 0.000 3.474) 6.612 2.882 ( -8.888 0.000 3.831) 9.679 2.973 ( 12.712 -0.000 1.887) 12.852 3.053 ( -5.662 0.000 2.458) 6.172 3.149 ( 8.471 -0.000 2.013) 8.707 3.267 ( 3.449 -0.000 -2.529) 4.277 3.360 ( 6.973 -0.000 -3.803) 7.943 3.402 ( 0.168 -0.000 -10.548) 10.549 3.450 ( 1.660 -0.000 -8.618) 8.776 3.450 ( 6.711 -0.000 -0.356) 6.720 3.550 ( 1.360 -0.000 -7.916) 8.032 3.577 ( 6.004 -0.000 -5.102) 7.879 3.670 ( 4.655 -0.000 -7.021) 8.424 3.829 ( 1.089 0.000 7.199) 7.281 3.840 ( 2.452 0.000 7.642) 8.026 3.846 ( -4.525 0.000 3.920) 5.987 3.978 ( -4.123 0.000 3.338) 5.305 4.214 ( -3.107 -0.000 -5.962) 6.723 4.308 ( -6.279 0.000 -1.345) 6.421 4.334 ( -2.932 0.000 6.095) 6.763 4.440 ( -3.174 0.000 9.341) 9.865 4.562 ( -4.294 0.000 -0.474) 4.320 4.660 ( 4.660 -0.000 -0.286) 4.669 4.748 ( -0.278 0.000 1.245) 1.275 4.780 ( 5.983 -0.000 -2.759) 6.588 4.906 ( -3.430 -0.000 -3.684) 5.034 4.955 ( -10.752 0.000 -7.428) 13.068 5.008 ( -8.490 0.000 -3.709) 9.265 5.422 ( 1.235 0.000 2.310) 2.619 5.459 ( 0.648 -0.000 -4.142) 4.193 5.497 ( 3.292 -0.000 -1.608) 3.663 5.537 ( 2.125 -0.000 -1.044) 2.367 5.562 ( -0.358 0.000 3.651) 3.668 5.595 ( -0.985 0.000 3.501) 3.636 5.630 ( 8.721 -0.000 2.182) 8.990 5.658 ( 5.086 -0.000 0.639) 5.126 5.672 ( 3.486 -0.000 1.385) 3.751 5.869 ( 6.572 -0.000 -0.387) 6.583 5.880 ( 6.149 -0.000 -3.069) 6.872 5.915 ( -2.971 0.000 -1.386) 3.278 5.947 ( -1.371 -0.000 -2.027) 2.447 5.991 ( 5.790 -0.000 -0.476) 5.810 6.032 ( -4.449 0.000 2.696) 5.202 6.078 ( 2.712 -0.000 -0.477) 2.754 6.132 ( 0.711 -0.000 -0.986) 1.215 6.220 ( 3.930 -0.000 -4.042) 5.638 6.237 ( 0.006 0.000 2.172) 2.172 6.302 ( 0.438 0.000 5.119) 5.138 6.358 ( -2.781 0.000 0.604) 2.846 6.381 ( -2.129 -0.000 -2.556) 3.327 6.404 ( -1.646 0.000 -1.480) 2.213 6.426 ( -3.040 0.000 2.586) 3.991 6.698 ( -0.301 0.000 4.739) 4.748 6.740 ( 0.684 0.000 2.724) 2.808 6.782 ( 1.223 0.000 1.992) 2.338 6.854 ( -4.625 0.000 -0.003) 4.625 6.884 ( -0.757 0.000 -0.416) 0.864 6.899 ( -5.112 0.000 1.195) 5.250 7.003 ( 0.655 0.000 1.836) 1.949 7.026 ( 0.092 -0.000 -1.438) 1.441 7.072 ( -1.589 0.000 1.542) 2.214 7.115 ( 1.004 -0.000 -1.432) 1.749 7.178 ( -0.784 0.000 -0.521) 0.941 7.315 ( 1.445 -0.000 0.905) 1.705 7.355 ( 4.260 -0.000 -3.687) 5.634 7.437 ( -5.261 0.000 4.886) 7.180 7.450 ( -4.547 0.000 1.231) 4.710 7.465 ( 3.827 -0.000 3.721) 5.338 7.546 ( -3.840 0.000 0.054) 3.840 7.575 ( 2.467 -0.000 1.606) 2.943 7.831 ( 1.353 -0.000 -0.685) 1.517 7.883 ( -3.024 -0.000 -3.414) 4.561 7.979 ( 3.186 0.000 3.924) 5.055 8.084 ( 12.549 -0.000 -3.067) 12.919 8.228 ( 4.807 0.000 6.553) 8.127 8.242 ( 3.082 -0.000 -5.510) 6.314 8.244 ( 8.047 -0.000 -0.016) 8.047 8.432 ( -0.032 0.000 2.207) 2.207 8.461 ( -4.596 0.000 0.942) 4.692 8.504 ( 7.005 -0.000 -3.169) 7.689 8.563 ( 3.194 -0.000 0.477) 3.229 8.646 ( 4.523 -0.000 4.397) 6.308 8.653 ( 0.252 0.000 1.213) 1.239 8.719 ( 4.162 -0.000 1.758) 4.518 8.721 ( 3.594 -0.000 1.677) 3.966 8.824 ( 6.394 -0.000 -5.121) 8.192 8.833 ( 1.232 -0.000 -1.813) 2.192 8.897 ( -7.242 0.000 -2.159) 7.557 8.947 ( 4.451 -0.000 2.720) 5.216 9.179 ( -0.365 -0.000 -3.375) 3.395 9.208 ( -1.947 0.000 -0.390) 1.986 9.322 ( -6.686 0.000 1.774) 6.917 9.344 ( -7.993 0.000 -2.796) 8.468 9.435 ( -9.644 0.000 2.532) 9.970 9.478 ( -0.767 0.000 0.370) 0.851 9.556 ( -5.580 0.000 -4.561) 7.206 9.634 ( -2.852 0.000 -1.217) 3.101 9.723 ( 1.828 -0.000 -3.616) 4.052 9.789 ( 2.194 -0.000 -0.360) 2.223 9.815 ( 1.607 -0.000 0.196) 1.619 ======================= Grid point 67 (14/18) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 12.016 -1.384 -0.000) 12.095 1.468 ( -1.888 13.784 0.000) 13.913 1.632 ( -9.853 9.501 0.000) 13.687 1.643 ( 0.032 -5.052 -0.000) 5.052 1.681 ( 7.107 -9.632 -0.000) 11.971 1.808 ( -1.806 -11.113 0.000) 11.259 1.870 ( -2.660 7.074 0.000) 7.558 1.878 ( -3.111 -6.839 0.000) 7.514 2.091 ( 1.502 -1.587 -0.000) 2.186 2.132 ( -1.564 -0.216 0.000) 1.579 2.165 ( -2.898 4.856 0.000) 5.655 2.243 ( 0.585 2.052 -0.000) 2.134 2.257 ( -7.581 -0.545 0.000) 7.601 2.290 ( -0.413 -4.496 0.000) 4.515 2.392 ( -4.658 -8.675 0.000) 9.847 2.541 ( 4.104 -5.218 -0.000) 6.638 2.563 ( -6.909 -7.147 0.000) 9.941 2.632 ( -4.618 -0.088 0.000) 4.619 2.755 ( -3.267 -9.161 0.000) 9.726 2.773 ( -9.634 -5.499 0.000) 11.093 2.808 ( -6.724 -9.555 0.000) 11.684 2.923 ( -12.485 25.405 0.000) 28.307 2.961 ( 19.773 -12.534 -0.000) 23.411 3.042 ( -2.460 -1.312 0.000) 2.788 3.147 ( 5.572 12.178 -0.000) 13.392 3.235 ( 9.174 1.938 -0.000) 9.377 3.293 ( 1.774 9.150 -0.000) 9.321 3.304 ( 11.348 1.621 -0.000) 11.463 3.372 ( 6.723 5.037 -0.000) 8.400 3.513 ( 3.728 7.249 -0.000) 8.151 3.562 ( 6.279 5.950 -0.000) 8.650 3.621 ( 4.706 10.508 -0.000) 11.514 3.679 ( -3.444 -3.311 0.000) 4.777 3.811 ( 2.708 -6.756 -0.000) 7.279 3.902 ( -3.381 2.051 0.000) 3.954 3.930 ( -0.815 -6.935 0.000) 6.983 4.040 ( -8.302 6.549 0.000) 10.574 4.091 ( 4.953 -5.304 -0.000) 7.257 4.290 ( -4.708 1.214 0.000) 4.861 4.371 ( -3.198 -3.614 0.000) 4.826 4.465 ( -1.498 -8.431 0.000) 8.563 4.550 ( -8.298 1.104 0.000) 8.371 4.616 ( -0.518 -9.351 0.000) 9.365 4.714 ( -4.820 -7.400 0.000) 8.832 4.818 ( 5.602 3.219 -0.000) 6.461 4.823 ( -1.428 4.115 0.000) 4.356 4.879 ( 6.105 7.498 -0.000) 9.669 4.909 ( -0.866 -0.483 0.000) 0.992 5.411 ( 3.249 0.222 -0.000) 3.257 5.477 ( -1.906 1.904 0.000) 2.694 5.506 ( 1.930 1.788 -0.000) 2.631 5.548 ( 1.292 1.150 -0.000) 1.730 5.570 ( -0.899 -2.803 0.000) 2.943 5.604 ( -0.775 -1.884 0.000) 2.037 5.696 ( 1.950 1.717 -0.000) 2.598 5.756 ( 3.498 9.034 -0.000) 9.688 5.775 ( -4.958 4.507 0.000) 6.700 5.817 ( 3.391 -5.302 -0.000) 6.294 5.858 ( 4.286 -0.881 -0.000) 4.375 5.883 ( 4.575 0.217 -0.000) 4.580 5.967 ( -0.980 4.208 0.000) 4.320 6.020 ( 2.838 4.180 -0.000) 5.052 6.024 ( -3.054 -0.803 0.000) 3.158 6.086 ( 1.197 -2.155 -0.000) 2.465 6.146 ( 0.802 0.812 -0.000) 1.141 6.224 ( 2.638 3.304 -0.000) 4.228 6.275 ( -1.847 -0.199 0.000) 1.858 6.320 ( 1.906 -0.481 -0.000) 1.966 6.327 ( -0.231 -0.468 0.000) 0.522 6.353 ( 1.224 -0.717 -0.000) 1.419 6.388 ( -4.687 -2.015 0.000) 5.101 6.424 ( -1.713 -2.201 0.000) 2.790 6.744 ( -2.209 -2.927 0.000) 3.667 6.773 ( -2.770 -1.289 0.000) 3.056 6.804 ( -1.619 -3.131 0.000) 3.525 6.834 ( -4.400 0.039 0.000) 4.401 6.845 ( -2.078 -5.126 0.000) 5.531 6.880 ( 1.449 1.263 -0.000) 1.922 6.998 ( 2.060 -0.301 -0.000) 2.082 7.045 ( -2.061 1.186 0.000) 2.378 7.068 ( -1.057 -1.923 0.000) 2.195 7.110 ( 0.356 0.418 -0.000) 0.549 7.160 ( 0.705 -0.076 -0.000) 0.709 7.348 ( 0.430 2.778 -0.000) 2.811 7.367 ( -0.341 1.412 0.000) 1.452 7.391 ( -1.211 -5.134 0.000) 5.275 7.455 ( -5.252 -4.442 0.000) 6.878 7.494 ( 0.182 -3.672 -0.000) 3.677 7.535 ( -3.799 -0.723 0.000) 3.867 7.624 ( 1.690 2.818 -0.000) 3.286 7.808 ( 2.178 -0.972 -0.000) 2.386 7.849 ( -1.301 1.084 0.000) 1.694 8.044 ( -2.918 -1.827 0.000) 3.443 8.144 ( 5.355 6.815 -0.000) 8.668 8.212 ( 6.934 5.173 -0.000) 8.651 8.245 ( 4.668 0.750 -0.000) 4.728 8.379 ( -0.326 -4.446 0.000) 4.458 8.445 ( -4.764 6.082 0.000) 7.725 8.467 ( -1.219 -2.148 0.000) 2.470 8.540 ( 1.429 4.563 -0.000) 4.781 8.582 ( 1.781 1.974 -0.000) 2.659 8.652 ( 1.784 -1.512 -0.000) 2.339 8.709 ( -1.435 0.150 0.000) 1.443 8.713 ( 1.394 -2.508 -0.000) 2.870 8.759 ( 4.007 -5.195 -0.000) 6.561 8.770 ( -0.163 0.223 0.000) 0.276 8.861 ( 8.205 8.708 -0.000) 11.965 8.890 ( -3.367 3.966 0.000) 5.202 9.057 ( -3.170 4.361 0.000) 5.392 9.166 ( 1.208 1.139 -0.000) 1.661 9.179 ( 4.964 -6.980 -0.000) 8.565 9.201 ( -2.534 2.133 0.000) 3.312 9.320 ( -6.963 -2.112 0.000) 7.276 9.349 ( -3.070 -8.290 0.000) 8.840 9.443 ( 2.601 -1.498 -0.000) 3.002 9.514 ( -3.521 1.238 0.000) 3.733 9.608 ( -1.254 -0.718 0.000) 1.445 9.704 ( 4.474 4.249 -0.000) 6.171 9.809 ( 0.618 1.494 -0.000) 1.617 9.821 ( 1.744 0.551 -0.000) 1.829 ======================= Grid point 69 (15/18) ======================= q-point: (-0.33 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 15.987 -2.366 1.634) 16.243 1.478 ( 14.113 -1.922 3.443) 14.653 1.579 ( -2.125 1.601 -3.320) 4.255 1.634 ( -6.971 0.100 -2.647) 7.458 1.704 ( -8.311 3.755 -5.091) 10.445 1.789 ( 0.042 6.681 3.356) 7.477 1.828 ( -10.940 -3.627 4.291) 12.299 1.930 ( -9.851 -0.050 -6.269) 11.677 2.024 ( 3.922 5.648 -3.844) 7.878 2.134 ( -0.864 -1.801 0.723) 2.125 2.144 ( -1.977 0.161 -1.086) 2.261 2.220 ( -3.416 -4.226 2.418) 5.947 2.284 ( -1.281 -4.203 0.716) 4.452 2.306 ( -10.945 1.304 3.361) 11.523 2.341 ( -4.881 0.293 0.222) 4.895 2.508 ( 2.765 -5.134 8.628) 10.413 2.575 ( -2.440 -10.187 0.731) 10.500 2.596 ( -0.526 0.021 7.128) 7.147 2.681 ( -8.499 -0.814 1.439) 8.658 2.692 ( -7.432 -5.300 5.594) 10.705 2.761 ( -10.463 -2.884 3.397) 11.373 2.866 ( 23.682 -8.227 5.616) 25.692 3.025 ( -1.958 -2.362 2.890) 4.215 3.187 ( 8.089 -1.400 -0.903) 8.259 3.262 ( 3.938 4.201 -5.595) 8.029 3.280 ( 10.021 5.953 -3.001) 12.036 3.362 ( 2.473 7.939 -4.779) 9.591 3.373 ( 2.882 5.596 -6.184) 8.824 3.435 ( -2.114 6.941 -6.448) 9.707 3.459 ( -4.858 5.426 -6.107) 9.505 3.594 ( 3.885 1.262 -4.373) 5.984 3.622 ( 7.043 2.662 0.366) 7.539 3.714 ( 5.305 -3.238 -2.099) 6.560 3.787 ( 2.966 1.048 1.519) 3.493 3.841 ( 4.085 4.872 1.497) 6.532 3.893 ( -1.213 -1.001 -2.911) 3.309 4.025 ( 3.233 -5.401 3.318) 7.116 4.194 ( -2.928 3.540 5.696) 7.318 4.234 ( -3.514 -6.790 -5.101) 9.190 4.365 ( -1.533 -4.431 3.423) 5.805 4.396 ( -0.832 -0.215 7.390) 7.440 4.497 ( -7.615 -3.954 -1.300) 8.678 4.606 ( -10.074 2.406 4.846) 11.435 4.629 ( -10.833 -3.429 0.112) 11.364 4.825 ( 3.412 2.582 -3.379) 5.452 4.857 ( 0.535 1.420 -1.484) 2.122 4.907 ( -3.533 2.101 -2.267) 4.694 4.930 ( 6.858 4.841 -5.115) 9.830 5.430 ( 2.554 1.692 0.382) 3.087 5.482 ( 0.239 -1.775 -2.410) 3.002 5.506 ( -1.230 1.207 0.699) 1.859 5.549 ( 2.872 1.018 -0.771) 3.143 5.577 ( 0.304 -0.401 0.693) 0.856 5.584 ( -1.052 -1.099 1.670) 2.258 5.723 ( 3.249 -0.587 2.305) 4.027 5.740 ( 3.042 -3.487 -0.184) 4.631 5.799 ( 8.195 -2.061 -0.904) 8.499 5.835 ( -4.354 1.896 -0.323) 4.760 5.881 ( 4.724 6.887 -2.831) 8.818 5.903 ( 1.944 4.536 -3.504) 6.052 5.968 ( 1.072 -0.967 0.985) 1.748 6.009 ( -1.073 -3.687 -1.603) 4.161 6.047 ( -0.601 4.859 -1.124) 5.024 6.093 ( 1.126 -0.648 -1.496) 1.981 6.165 ( 5.187 -2.224 3.195) 6.485 6.256 ( -0.027 -0.736 2.064) 2.191 6.271 ( 1.443 -1.004 -0.762) 1.916 6.298 ( -1.692 2.558 -2.767) 4.131 6.326 ( 0.326 -1.082 3.727) 3.895 6.337 ( -1.372 0.423 -2.407) 2.802 6.387 ( -2.613 0.208 2.164) 3.400 6.397 ( -1.033 -0.948 -1.122) 1.795 6.722 ( -0.075 -3.254 3.455) 4.747 6.767 ( -1.315 -3.078 1.612) 3.715 6.787 ( -1.341 -1.152 3.393) 3.826 6.798 ( -4.914 -2.045 0.673) 5.365 6.835 ( -5.032 -0.920 1.076) 5.228 6.898 ( 2.004 0.312 -0.346) 2.058 7.005 ( 1.476 0.669 0.999) 1.904 7.034 ( -0.735 -0.537 -1.182) 1.492 7.057 ( -1.196 -0.720 0.882) 1.652 7.126 ( 1.110 0.390 -0.652) 1.345 7.154 ( -0.418 1.493 -1.057) 1.876 7.342 ( -0.995 -3.747 2.126) 4.422 7.375 ( -3.805 -0.511 3.627) 5.282 7.386 ( 2.241 2.324 -2.650) 4.176 7.403 ( -5.233 -2.739 0.856) 5.968 7.484 ( 0.310 -0.960 3.043) 3.206 7.517 ( -3.512 -2.214 0.837) 4.236 7.650 ( 4.731 -0.364 -0.072) 4.745 7.817 ( 0.369 1.602 0.211) 1.657 7.844 ( -2.741 -0.148 -1.518) 3.136 8.017 ( 0.008 -1.557 1.317) 2.040 8.204 ( 2.308 -0.127 -1.447) 2.727 8.239 ( 8.311 5.158 -2.451) 10.084 8.258 ( 3.979 3.786 -3.417) 6.468 8.369 ( 1.867 -0.795 3.181) 3.773 8.418 ( -0.991 -2.187 -0.857) 2.549 8.489 ( 4.118 -2.105 0.703) 4.678 8.584 ( 2.873 -0.215 -2.239) 3.649 8.602 ( 0.474 -0.585 -1.342) 1.539 8.638 ( 0.599 1.635 1.493) 2.294 8.680 ( 1.346 1.233 -0.249) 1.843 8.700 ( -2.522 2.518 -0.510) 3.600 8.732 ( -1.723 -0.339 0.901) 1.974 8.810 ( 1.675 -0.728 3.544) 3.987 8.874 ( -3.014 -2.605 -0.826) 4.069 8.943 ( 10.583 3.773 -3.321) 11.716 9.059 ( 6.275 -3.510 -2.120) 7.497 9.151 ( -1.003 4.312 0.854) 4.508 9.178 ( 0.078 0.443 -0.944) 1.045 9.221 ( -5.565 1.890 -2.094) 6.239 9.270 ( -3.761 -3.604 2.531) 5.792 9.319 ( -8.222 -1.115 2.377) 8.631 9.454 ( 0.359 1.647 1.274) 2.114 9.498 ( -3.398 -0.210 -2.908) 4.477 9.606 ( -2.370 -1.389 1.265) 3.024 9.752 ( 3.513 2.087 -2.154) 4.619 9.785 ( 1.804 2.852 -2.847) 4.415 9.843 ( 1.594 0.046 0.143) 1.601 ======================= Grid point 110 (16/18) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 18.470 -0.000 -0.000) 18.470 1.425 ( 17.802 -0.000 -0.000) 17.802 1.594 ( -6.264 0.000 0.000) 6.264 1.624 ( -6.911 0.000 0.000) 6.911 1.726 ( -12.848 0.000 0.000) 12.848 1.839 ( -9.506 0.000 0.000) 9.506 1.843 ( -10.093 0.000 0.000) 10.093 1.932 ( -15.727 0.000 0.000) 15.727 2.071 ( -1.349 0.000 0.000) 1.349 2.081 ( -1.242 0.000 0.000) 1.242 2.193 ( 5.473 -0.000 -0.000) 5.473 2.237 ( -0.751 0.000 0.000) 0.751 2.246 ( -1.327 0.000 0.000) 1.327 2.297 ( 4.114 -0.000 -0.000) 4.114 2.390 ( -8.593 0.000 0.000) 8.593 2.413 ( -7.526 0.000 0.000) 7.526 2.426 ( -7.853 0.000 0.000) 7.853 2.531 ( -0.656 0.000 0.000) 0.656 2.569 ( -5.284 0.000 0.000) 5.284 2.697 ( -11.260 0.000 0.000) 11.260 2.721 ( -10.580 0.000 0.000) 10.580 2.773 ( 22.838 -0.000 -0.000) 22.838 3.015 ( 4.384 -0.000 -0.000) 4.384 3.172 ( 13.577 -0.000 -0.000) 13.577 3.309 ( 13.149 -0.000 -0.000) 13.149 3.361 ( 6.333 -0.000 -0.000) 6.333 3.495 ( 7.842 -0.000 -0.000) 7.842 3.497 ( -1.988 0.000 0.000) 1.988 3.503 ( 1.195 -0.000 -0.000) 1.195 3.617 ( 4.424 -0.000 0.000) 4.424 3.617 ( 5.175 -0.000 0.000) 5.175 3.674 ( 1.155 -0.000 -0.000) 1.155 3.734 ( -3.738 0.000 0.000) 3.738 3.759 ( 5.721 -0.000 -0.000) 5.721 3.835 ( 8.298 -0.000 -0.000) 8.298 3.875 ( 5.839 -0.000 -0.000) 5.839 3.926 ( 1.889 -0.000 -0.000) 1.889 4.195 ( -7.713 0.000 0.000) 7.713 4.230 ( -7.035 0.000 0.000) 7.035 4.267 ( -0.420 0.000 0.000) 0.420 4.316 ( -0.351 0.000 0.000) 0.351 4.484 ( -8.291 0.000 0.000) 8.291 4.596 ( -13.271 0.000 0.000) 13.271 4.598 ( -14.311 0.000 0.000) 14.311 4.853 ( 2.311 -0.000 -0.000) 2.311 4.883 ( -3.964 0.000 0.000) 3.964 4.939 ( -5.084 0.000 0.000) 5.084 5.002 ( 6.888 -0.000 -0.000) 6.888 5.440 ( 3.392 -0.000 -0.000) 3.392 5.502 ( -0.377 0.000 0.000) 0.377 5.511 ( 0.519 -0.000 -0.000) 0.519 5.548 ( 0.103 -0.000 -0.000) 0.103 5.555 ( 0.671 -0.000 -0.000) 0.671 5.571 ( 0.515 -0.000 -0.000) 0.515 5.702 ( 2.564 -0.000 -0.000) 2.564 5.718 ( 3.426 -0.000 -0.000) 3.426 5.785 ( 13.402 -0.000 -0.000) 13.402 5.854 ( -6.086 0.000 0.000) 6.086 5.939 ( -4.892 0.000 0.000) 4.892 5.961 ( 6.763 -0.000 -0.000) 6.763 6.007 ( 4.845 -0.000 -0.000) 4.845 6.008 ( 6.325 -0.000 -0.000) 6.325 6.059 ( 3.714 -0.000 -0.000) 3.714 6.127 ( 1.242 -0.000 -0.000) 1.242 6.146 ( -0.246 0.000 0.000) 0.246 6.205 ( -1.407 0.000 0.000) 1.407 6.244 ( -0.249 0.000 0.000) 0.249 6.295 ( -0.860 0.000 0.000) 0.860 6.341 ( 2.347 -0.000 -0.000) 2.347 6.355 ( -1.007 0.000 0.000) 1.007 6.361 ( -3.918 0.000 0.000) 3.918 6.408 ( -0.040 0.000 0.000) 0.040 6.668 ( 0.599 -0.000 -0.000) 0.599 6.727 ( 0.407 -0.000 -0.000) 0.407 6.758 ( -1.707 0.000 0.000) 1.707 6.783 ( -5.392 0.000 0.000) 5.392 6.820 ( -5.193 0.000 0.000) 5.193 6.907 ( 2.919 -0.000 -0.000) 2.919 7.001 ( 1.479 -0.000 -0.000) 1.479 7.038 ( -0.059 0.000 0.000) 0.059 7.047 ( -0.773 0.000 0.000) 0.773 7.138 ( 0.700 -0.000 -0.000) 0.700 7.177 ( -0.598 0.000 0.000) 0.598 7.297 ( -1.424 0.000 0.000) 1.424 7.335 ( -4.402 0.000 0.000) 4.402 7.373 ( -5.524 0.000 0.000) 5.524 7.440 ( 0.174 -0.000 -0.000) 0.174 7.443 ( 1.097 -0.000 -0.000) 1.097 7.485 ( -3.695 0.000 0.000) 3.695 7.652 ( 8.115 -0.000 -0.000) 8.115 7.837 ( -0.952 0.000 0.000) 0.952 7.858 ( -3.613 0.000 0.000) 3.613 7.983 ( 1.022 -0.000 -0.000) 1.022 8.207 ( 0.602 -0.000 -0.000) 0.602 8.294 ( 13.946 -0.000 -0.000) 13.946 8.295 ( 0.458 -0.000 -0.000) 0.458 8.372 ( -5.366 0.000 0.000) 5.366 8.393 ( 10.173 -0.000 -0.000) 10.173 8.475 ( 4.188 -0.000 -0.000) 4.188 8.585 ( 2.260 -0.000 -0.000) 2.260 8.620 ( 1.999 -0.000 -0.000) 1.999 8.648 ( 0.307 -0.000 -0.000) 0.307 8.683 ( 5.396 -0.000 -0.000) 5.396 8.708 ( -1.686 0.000 0.000) 1.686 8.730 ( 0.741 -0.000 -0.000) 0.741 8.804 ( -8.027 0.000 0.000) 8.027 8.819 ( -2.720 0.000 0.000) 2.720 9.022 ( 13.472 -0.000 -0.000) 13.472 9.028 ( 7.749 -0.000 -0.000) 7.749 9.186 ( -1.496 0.000 0.000) 1.496 9.190 ( -0.650 0.000 0.000) 0.650 9.219 ( -5.310 0.000 0.000) 5.310 9.251 ( -8.023 0.000 0.000) 8.023 9.296 ( -7.357 0.000 0.000) 7.357 9.458 ( -0.302 0.000 0.000) 0.302 9.527 ( -4.027 0.000 0.000) 4.027 9.582 ( -4.670 0.000 0.000) 4.670 9.793 ( 3.612 -0.000 -0.000) 3.612 9.825 ( 2.226 -0.000 -0.000) 2.226 9.833 ( 1.537 -0.000 -0.000) 1.537 ======================= Grid point 115 (17/18) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -4.512 -2.119 0.000) 4.985 1.546 ( -0.177 -3.249 0.000) 3.254 1.583 ( -1.852 -3.980 0.000) 4.390 1.615 ( -0.095 3.221 0.000) 3.222 1.651 ( -0.744 4.390 0.000) 4.453 1.679 ( -0.942 -2.902 0.000) 3.051 1.739 ( -0.268 -7.925 0.000) 7.929 1.809 ( -8.926 -5.223 0.000) 10.342 2.115 ( 4.823 1.648 -0.000) 5.096 2.124 ( -0.432 3.991 0.000) 4.014 2.163 ( -3.833 2.826 0.000) 4.762 2.173 ( 5.215 -1.700 -0.000) 5.485 2.241 ( -0.273 -1.988 0.000) 2.007 2.265 ( -1.079 -0.212 0.000) 1.099 2.280 ( -1.926 -2.257 0.000) 2.967 2.372 ( -4.287 -4.514 0.000) 6.225 2.507 ( -11.853 -4.746 0.000) 12.768 2.513 ( -5.428 -5.100 0.000) 7.448 2.532 ( -5.166 -12.140 0.000) 13.194 2.575 ( -8.467 -8.727 0.000) 12.159 2.635 ( 0.239 0.657 -0.000) 0.699 3.063 ( 5.630 5.509 -0.000) 7.877 3.182 ( 22.246 -2.247 -0.000) 22.359 3.195 ( -3.489 24.827 0.000) 25.071 3.385 ( 8.237 7.895 -0.000) 11.410 3.393 ( 3.856 -3.957 -0.000) 5.525 3.424 ( 5.887 4.951 -0.000) 7.692 3.466 ( 2.642 7.599 -0.000) 8.045 3.540 ( 7.247 5.094 -0.000) 8.858 3.581 ( -0.623 5.627 0.000) 5.661 3.664 ( 4.437 2.027 -0.000) 4.878 3.716 ( -0.113 -2.623 0.000) 2.626 3.748 ( 7.255 2.630 -0.000) 7.717 3.781 ( -1.202 5.088 0.000) 5.228 3.921 ( 6.280 0.479 -0.000) 6.298 3.942 ( 0.948 3.158 -0.000) 3.297 4.032 ( -7.084 8.596 0.000) 11.139 4.074 ( 6.429 -7.306 -0.000) 9.732 4.243 ( -10.044 3.251 0.000) 10.557 4.260 ( -0.143 -10.148 0.000) 10.149 4.336 ( -0.835 -8.441 0.000) 8.483 4.408 ( -13.038 -0.587 0.000) 13.051 4.413 ( -6.703 -10.294 0.000) 12.284 4.462 ( -7.490 -10.837 0.000) 13.174 4.865 ( 0.748 0.958 -0.000) 1.215 4.877 ( 0.344 0.270 -0.000) 0.437 4.887 ( -0.788 -0.816 0.000) 1.134 5.049 ( 4.768 4.780 -0.000) 6.751 5.474 ( 3.552 1.291 -0.000) 3.779 5.493 ( -0.679 2.777 0.000) 2.859 5.509 ( 0.605 -0.236 -0.000) 0.650 5.557 ( -0.091 -0.448 0.000) 0.457 5.566 ( -0.557 0.004 0.000) 0.557 5.570 ( -0.951 -1.611 0.000) 1.871 5.732 ( 1.322 0.080 -0.000) 1.325 5.760 ( -4.183 2.233 0.000) 4.742 5.771 ( 0.860 -4.370 -0.000) 4.454 5.903 ( -2.347 -2.336 0.000) 3.311 5.942 ( 2.890 9.364 -0.000) 9.800 5.965 ( 10.339 2.421 -0.000) 10.619 6.009 ( 5.727 4.509 -0.000) 7.289 6.080 ( -0.469 6.375 0.000) 6.392 6.101 ( 3.461 -1.146 -0.000) 3.646 6.103 ( 0.962 3.094 -0.000) 3.240 6.153 ( 0.205 -1.055 -0.000) 1.075 6.204 ( -1.753 -2.262 0.000) 2.862 6.249 ( -3.684 -3.500 0.000) 5.081 6.284 ( -2.277 -3.346 0.000) 4.048 6.305 ( -3.114 -1.874 0.000) 3.635 6.363 ( 2.517 3.274 -0.000) 4.129 6.386 ( 3.187 -0.013 -0.000) 3.187 6.395 ( -0.530 1.707 0.000) 1.788 6.694 ( -0.995 -1.115 0.000) 1.494 6.726 ( -2.870 -2.794 0.000) 4.005 6.735 ( -1.201 -0.008 0.000) 1.202 6.760 ( -0.437 -4.063 0.000) 4.087 6.767 ( -3.608 -1.050 0.000) 3.757 6.933 ( 2.193 2.199 -0.000) 3.105 7.023 ( 1.666 -0.103 -0.000) 1.670 7.032 ( -1.082 0.966 0.000) 1.451 7.041 ( -0.359 -0.690 0.000) 0.778 7.142 ( 1.235 1.399 -0.000) 1.866 7.164 ( 0.100 -0.047 -0.000) 0.111 7.294 ( -2.905 -1.536 0.000) 3.286 7.305 ( -1.627 -3.928 0.000) 4.252 7.326 ( -4.596 -3.623 0.000) 5.853 7.425 ( 0.690 0.995 -0.000) 1.211 7.455 ( -0.918 -2.028 0.000) 2.226 7.466 ( -2.595 -1.854 0.000) 3.189 7.729 ( 4.654 4.722 -0.000) 6.631 7.814 ( 0.348 -0.096 -0.000) 0.361 7.829 ( -1.061 -0.605 0.000) 1.222 7.992 ( -1.900 -1.871 0.000) 2.667 8.213 ( 0.500 0.415 -0.000) 0.649 8.301 ( 0.222 0.622 -0.000) 0.660 8.323 ( -1.325 -1.958 0.000) 2.364 8.404 ( 7.563 7.277 -0.000) 10.495 8.491 ( 4.341 1.534 -0.000) 4.604 8.504 ( 0.479 3.968 -0.000) 3.997 8.604 ( 0.570 3.468 -0.000) 3.514 8.628 ( 1.244 -2.141 -0.000) 2.476 8.637 ( 0.613 2.487 -0.000) 2.561 8.692 ( -0.347 -0.395 0.000) 0.526 8.695 ( -0.691 -1.575 0.000) 1.720 8.728 ( -0.861 -3.040 0.000) 3.159 8.753 ( -1.255 -0.997 0.000) 1.603 8.812 ( -4.911 -3.760 0.000) 6.185 9.094 ( 7.511 5.255 -0.000) 9.166 9.127 ( -0.574 5.966 0.000) 5.994 9.162 ( 2.427 -2.379 -0.000) 3.398 9.179 ( -2.449 -0.936 0.000) 2.622 9.200 ( 3.208 0.856 -0.000) 3.320 9.211 ( -4.809 -0.542 0.000) 4.840 9.218 ( -1.708 -4.435 0.000) 4.753 9.459 ( 2.010 -0.722 -0.000) 2.135 9.480 ( -2.372 0.571 0.000) 2.440 9.549 ( -3.221 -3.455 0.000) 4.723 9.812 ( 3.196 3.258 -0.000) 4.563 9.842 ( 0.968 1.287 -0.000) 1.610 9.848 ( 0.963 0.577 -0.000) 1.123 ======================= Grid point 163 (18/18) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( -0.000 0.000 0.000) 0.000 1.490 ( -0.000 0.000 0.000) 0.000 1.490 ( -0.000 0.000 0.000) 0.000 1.648 ( -0.000 0.000 0.000) 0.000 1.648 ( -0.000 0.000 0.000) 0.000 1.690 ( -0.000 0.000 0.000) 0.000 1.690 ( -0.000 0.000 0.000) 0.000 1.690 ( -0.000 0.000 0.000) 0.000 2.208 ( -0.000 0.000 0.000) 0.000 2.208 ( -0.000 0.000 0.000) 0.000 2.208 ( -0.000 0.000 0.000) 0.000 2.217 ( 0.000 -0.000 -0.000) 0.000 2.232 ( -0.000 0.000 0.000) 0.000 2.270 ( -0.000 0.000 0.000) 0.000 2.270 ( -0.000 0.000 0.000) 0.000 2.319 ( 0.000 -0.000 -0.000) 0.000 2.319 ( -0.000 0.000 0.000) 0.000 2.319 ( -0.000 0.000 0.000) 0.000 2.412 ( 0.000 -0.000 0.000) 0.000 2.412 ( -0.000 0.000 0.000) 0.000 2.659 ( -0.000 0.000 0.000) 0.000 3.198 ( -0.000 0.000 0.000) 0.000 3.348 ( -0.000 0.000 0.000) 0.000 3.348 ( -0.000 0.000 0.000) 0.000 3.348 ( -0.000 0.000 0.000) 0.000 3.516 ( -0.000 0.000 0.000) 0.000 3.516 ( -0.000 0.000 0.000) 0.000 3.516 ( -0.000 0.000 0.000) 0.000 3.720 ( -0.000 0.000 0.000) 0.000 3.720 ( -0.000 0.000 0.000) 0.000 3.720 ( -0.000 0.000 0.000) 0.000 3.726 ( 0.000 -0.000 -0.000) 0.000 3.726 ( 0.000 0.000 0.000) 0.000 3.726 ( 0.000 0.000 0.000) 0.000 4.056 ( -0.000 0.000 0.000) 0.000 4.056 ( -0.000 0.000 0.000) 0.000 4.056 ( -0.000 0.000 0.000) 0.000 4.083 ( 0.000 -0.000 -0.000) 0.000 4.083 ( -0.000 0.000 0.000) 0.000 4.083 ( -0.000 0.000 0.000) 0.000 4.270 ( 0.000 -0.000 -0.000) 0.000 4.270 ( -0.000 0.000 0.000) 0.000 4.307 ( 0.000 -0.000 -0.000) 0.000 4.307 ( -0.000 0.000 0.000) 0.000 4.875 ( -0.000 0.000 0.000) 0.000 4.875 ( -0.000 0.000 0.000) 0.000 4.875 ( -0.000 0.000 0.000) 0.000 5.115 ( -0.000 0.000 0.000) 0.000 5.519 ( 0.000 0.000 0.000) 0.000 5.519 ( 0.000 0.000 0.000) 0.000 5.519 ( -0.000 0.000 0.000) 0.000 5.548 ( -0.000 0.000 0.000) 0.000 5.548 ( -0.000 0.000 0.000) 0.000 5.548 ( -0.000 0.000 0.000) 0.000 5.740 ( -0.000 0.000 -0.000) 0.000 5.740 ( -0.000 0.000 0.000) 0.000 5.740 ( -0.000 0.000 0.000) 0.000 5.868 ( -0.000 0.000 0.000) 0.000 6.104 ( 0.000 -0.000 -0.000) 0.000 6.104 ( -0.000 0.000 0.000) 0.000 6.112 ( 0.000 -0.000 -0.000) 0.000 6.112 ( 0.000 0.000 0.000) 0.000 6.112 ( -0.000 0.000 0.000) 0.000 6.125 ( 0.000 -0.000 -0.000) 0.000 6.125 ( 0.000 -0.000 -0.000) 0.000 6.125 ( -0.000 0.000 0.000) 0.000 6.178 ( -0.000 0.000 0.000) 0.000 6.241 ( 0.000 -0.000 -0.000) 0.000 6.241 ( -0.000 0.000 0.000) 0.000 6.414 ( -0.000 0.000 0.000) 0.000 6.414 ( -0.000 0.000 0.000) 0.000 6.414 ( -0.000 0.000 0.000) 0.000 6.681 ( 0.000 -0.000 -0.000) 0.000 6.681 ( -0.000 0.000 0.000) 0.000 6.730 ( 0.000 0.000 0.000) 0.000 6.730 ( 0.000 0.000 0.000) 0.000 6.730 ( -0.000 0.000 0.000) 0.000 6.970 ( -0.000 0.000 0.000) 0.000 7.035 ( -0.000 0.000 0.000) 0.000 7.035 ( -0.000 0.000 0.000) 0.000 7.035 ( -0.000 0.000 0.000) 0.000 7.167 ( -0.000 0.000 0.000) 0.000 7.167 ( -0.000 0.000 0.000) 0.000 7.259 ( -0.000 0.000 0.000) 0.000 7.259 ( -0.000 0.000 0.000) 0.000 7.259 ( -0.000 0.000 0.000) 0.000 7.432 ( -0.000 0.000 0.000) 0.000 7.432 ( -0.000 0.000 0.000) 0.000 7.432 ( -0.000 0.000 0.000) 0.000 7.816 ( -0.000 0.000 0.000) 0.000 7.816 ( -0.000 0.000 0.000) 0.000 7.816 ( -0.000 0.000 0.000) 0.000 7.950 ( -0.000 0.000 0.000) 0.000 8.221 ( -0.000 0.000 0.000) 0.000 8.299 ( -0.000 0.000 0.000) 0.000 8.299 ( -0.000 0.000 0.000) 0.000 8.534 ( -0.000 -0.000 0.000) 0.000 8.534 ( -0.000 0.000 0.000) 0.000 8.534 ( -0.000 0.000 0.000) 0.000 8.655 ( -0.000 0.000 0.000) 0.000 8.655 ( -0.000 0.000 0.000) 0.000 8.655 ( -0.000 0.000 0.000) 0.000 8.671 ( 0.000 -0.000 -0.000) 0.000 8.671 ( -0.000 0.000 0.000) 0.000 8.671 ( -0.000 0.000 0.000) 0.000 8.730 ( -0.000 0.000 0.000) 0.000 8.730 ( -0.000 0.000 0.000) 0.000 9.158 ( 0.000 -0.000 -0.000) 0.000 9.158 ( 0.000 0.000 0.000) 0.000 9.158 ( 0.000 0.000 0.000) 0.000 9.165 ( -0.000 0.000 0.000) 0.000 9.165 ( -0.000 0.000 0.000) 0.000 9.165 ( -0.000 0.000 0.000) 0.000 9.303 ( -0.000 0.000 0.000) 0.000 9.470 ( 0.000 0.000 0.000) 0.000 9.470 ( 0.000 0.000 0.000) 0.000 9.470 ( -0.000 0.000 0.000) 0.000 9.859 ( -0.000 0.000 0.000) 0.000 9.859 ( -0.000 0.000 0.000) 0.000 9.859 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/25920 10.0 338.472 338.472 338.472 0.000 -0.000 -0.000 3/25920 20.0 184.534 184.534 184.534 0.000 -0.000 -0.000 3/25920 30.0 82.326 82.326 82.326 0.000 -0.000 -0.000 3/25920 40.0 45.690 45.690 45.690 0.000 -0.000 -0.000 3/25920 50.0 28.800 28.800 28.800 0.000 -0.000 -0.000 3/25920 60.0 19.910 19.910 19.910 0.000 -0.000 -0.000 3/25920 70.0 14.766 14.766 14.766 0.000 -0.000 -0.000 3/25920 80.0 11.553 11.553 11.553 0.000 -0.000 -0.000 3/25920 90.0 9.415 9.415 9.415 0.000 -0.000 -0.000 3/25920 100.0 7.917 7.917 7.917 0.000 -0.000 -0.000 3/25920 110.0 6.821 6.821 6.821 0.000 -0.000 -0.000 3/25920 120.0 5.990 5.990 5.990 0.000 -0.000 -0.000 3/25920 130.0 5.341 5.341 5.341 0.000 -0.000 -0.000 3/25920 140.0 4.821 4.821 4.821 0.000 -0.000 -0.000 3/25920 150.0 4.396 4.396 4.396 0.000 -0.000 -0.000 3/25920 160.0 4.042 4.042 4.042 0.000 -0.000 -0.000 3/25920 170.0 3.743 3.743 3.743 0.000 -0.000 -0.000 3/25920 180.0 3.487 3.487 3.487 0.000 -0.000 -0.000 3/25920 190.0 3.265 3.265 3.265 0.000 -0.000 -0.000 3/25920 200.0 3.071 3.071 3.071 0.000 -0.000 -0.000 3/25920 210.0 2.900 2.900 2.900 0.000 -0.000 -0.000 3/25920 220.0 2.747 2.747 2.747 0.000 -0.000 -0.000 3/25920 230.0 2.611 2.611 2.611 0.000 -0.000 -0.000 3/25920 240.0 2.488 2.488 2.488 0.000 -0.000 -0.000 3/25920 250.0 2.376 2.376 2.376 0.000 -0.000 -0.000 3/25920 260.0 2.275 2.275 2.275 0.000 -0.000 -0.000 3/25920 270.0 2.182 2.182 2.182 0.000 -0.000 -0.000 3/25920 280.0 2.096 2.096 2.096 0.000 -0.000 -0.000 3/25920 290.0 2.018 2.018 2.018 0.000 -0.000 -0.000 3/25920 300.0 1.945 1.945 1.945 0.000 -0.000 -0.000 3/25920 310.0 1.878 1.878 1.878 0.000 -0.000 -0.000 3/25920 320.0 1.815 1.815 1.815 0.000 -0.000 -0.000 3/25920 330.0 1.756 1.756 1.756 0.000 -0.000 -0.000 3/25920 340.0 1.701 1.701 1.701 0.000 -0.000 -0.000 3/25920 350.0 1.650 1.650 1.650 0.000 -0.000 -0.000 3/25920 360.0 1.601 1.601 1.601 0.000 -0.000 -0.000 3/25920 370.0 1.556 1.556 1.556 0.000 -0.000 -0.000 3/25920 380.0 1.513 1.513 1.513 0.000 -0.000 -0.000 3/25920 390.0 1.472 1.472 1.472 0.000 -0.000 -0.000 3/25920 400.0 1.434 1.434 1.434 0.000 -0.000 -0.000 3/25920 410.0 1.398 1.398 1.398 0.000 -0.000 -0.000 3/25920 420.0 1.363 1.363 1.363 0.000 -0.000 -0.000 3/25920 430.0 1.330 1.330 1.330 0.000 -0.000 -0.000 3/25920 440.0 1.299 1.299 1.299 0.000 -0.000 -0.000 3/25920 450.0 1.269 1.269 1.269 0.000 -0.000 -0.000 3/25920 460.0 1.241 1.241 1.241 0.000 -0.000 -0.000 3/25920 470.0 1.214 1.214 1.214 0.000 -0.000 -0.000 3/25920 480.0 1.188 1.188 1.188 0.000 -0.000 -0.000 3/25920 490.0 1.163 1.163 1.163 0.000 -0.000 -0.000 3/25920 500.0 1.139 1.139 1.139 0.000 -0.000 -0.000 3/25920 510.0 1.116 1.116 1.116 0.000 -0.000 -0.000 3/25920 520.0 1.094 1.094 1.094 0.000 -0.000 -0.000 3/25920 530.0 1.073 1.073 1.073 0.000 -0.000 -0.000 3/25920 540.0 1.053 1.053 1.053 0.000 -0.000 -0.000 3/25920 550.0 1.033 1.033 1.033 0.000 -0.000 -0.000 3/25920 560.0 1.015 1.015 1.015 0.000 -0.000 -0.000 3/25920 570.0 0.997 0.997 0.997 0.000 -0.000 -0.000 3/25920 580.0 0.979 0.979 0.979 0.000 -0.000 -0.000 3/25920 590.0 0.962 0.962 0.962 0.000 -0.000 -0.000 3/25920 600.0 0.946 0.946 0.946 0.000 -0.000 -0.000 3/25920 610.0 0.930 0.930 0.930 0.000 -0.000 -0.000 3/25920 620.0 0.915 0.915 0.915 0.000 -0.000 -0.000 3/25920 630.0 0.900 0.900 0.900 0.000 -0.000 -0.000 3/25920 640.0 0.886 0.886 0.886 0.000 -0.000 -0.000 3/25920 650.0 0.872 0.872 0.872 0.000 -0.000 -0.000 3/25920 660.0 0.859 0.859 0.859 0.000 -0.000 -0.000 3/25920 670.0 0.846 0.846 0.846 0.000 -0.000 -0.000 3/25920 680.0 0.834 0.834 0.834 0.000 -0.000 -0.000 3/25920 690.0 0.821 0.821 0.821 0.000 -0.000 -0.000 3/25920 700.0 0.810 0.810 0.810 0.000 -0.000 -0.000 3/25920 710.0 0.798 0.798 0.798 0.000 -0.000 -0.000 3/25920 720.0 0.787 0.787 0.787 0.000 -0.000 -0.000 3/25920 730.0 0.776 0.776 0.776 0.000 -0.000 -0.000 3/25920 740.0 0.765 0.765 0.765 0.000 -0.000 -0.000 3/25920 750.0 0.755 0.755 0.755 0.000 -0.000 -0.000 3/25920 760.0 0.745 0.745 0.745 0.000 -0.000 -0.000 3/25920 770.0 0.735 0.735 0.735 0.000 -0.000 -0.000 3/25920 780.0 0.726 0.726 0.726 0.000 -0.000 -0.000 3/25920 790.0 0.717 0.717 0.717 0.000 -0.000 -0.000 3/25920 800.0 0.708 0.708 0.708 0.000 -0.000 -0.000 3/25920 810.0 0.699 0.699 0.699 0.000 -0.000 -0.000 3/25920 820.0 0.690 0.690 0.690 0.000 -0.000 -0.000 3/25920 830.0 0.682 0.682 0.682 0.000 -0.000 -0.000 3/25920 840.0 0.674 0.674 0.674 0.000 -0.000 -0.000 3/25920 850.0 0.666 0.666 0.666 0.000 -0.000 -0.000 3/25920 860.0 0.658 0.658 0.658 0.000 -0.000 -0.000 3/25920 870.0 0.651 0.651 0.651 0.000 -0.000 -0.000 3/25920 880.0 0.643 0.643 0.643 0.000 -0.000 -0.000 3/25920 890.0 0.636 0.636 0.636 0.000 -0.000 -0.000 3/25920 900.0 0.629 0.629 0.629 0.000 -0.000 -0.000 3/25920 910.0 0.622 0.622 0.622 0.000 -0.000 -0.000 3/25920 920.0 0.615 0.615 0.615 0.000 -0.000 -0.000 3/25920 930.0 0.609 0.609 0.609 0.000 -0.000 -0.000 3/25920 940.0 0.602 0.602 0.602 0.000 -0.000 -0.000 3/25920 950.0 0.596 0.596 0.596 0.000 -0.000 -0.000 3/25920 960.0 0.590 0.590 0.590 0.000 -0.000 -0.000 3/25920 970.0 0.584 0.584 0.584 0.000 -0.000 -0.000 3/25920 980.0 0.578 0.578 0.578 0.000 -0.000 -0.000 3/25920 990.0 0.572 0.572 0.572 0.000 -0.000 -0.000 3/25920 1000.0 0.566 0.566 0.566 0.000 -0.000 -0.000 3/25920 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:07:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|