----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:38:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.950747880000001 3.950747880000001 7.518195540000000 b 3.950747880000001 -3.950747880000001 7.518195540000000 c 3.950747880000001 3.950747880000001 -7.518195540000000 Atomic positions (fractional): *1 Cl 0.71590884897772 0.21590884897772 0.17724857020796 35.453 2 Cl 0.96133972123024 0.46133972123024 0.17724857020796 35.453 3 Cl 0.28409115102228 0.78409115102228 0.82275142979204 35.453 4 Cl 0.46133972123024 0.28409115102228 0.50000000000000 35.453 5 Cl 0.78409115102228 0.96133972123024 0.50000000000000 35.453 6 Cl 0.53866027876976 0.71590884897772 0.50000000000000 35.453 *7 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 8 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 9 Cl 0.03866027876976 0.53866027876976 0.82275142979204 35.453 10 Cl 0.21590884897772 0.03866027876976 0.50000000000000 35.453 *11 Sn 0.67098581972518 0.17098581972518 0.84197163945036 118.710 12 Sn 0.82901418027482 0.67098581972518 0.50000000000000 118.710 13 Sn 0.17098581972518 0.32901418027482 0.50000000000000 118.710 14 Sn 0.32901418027482 0.82901418027482 0.15802836054964 118.710 *15 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 16 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.901495760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.901495760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.036391080000000 Atomic positions (fractional): *1 Cl 0.83862428510398 0.33862428510398 0.37728456387374 35.453 > 1 2 Cl 0.33862428510398 0.83862428510398 0.12271543612626 35.453 > 2 3 Cl 0.66137571489602 0.16137571489602 0.12271543612626 35.453 > 3 4 Cl 0.16137571489602 0.33862428510398 0.12271543612626 35.453 > 4 5 Cl 0.83862428510398 0.66137571489602 0.12271543612626 35.453 > 5 6 Cl 0.33862428510398 0.16137571489602 0.37728456387374 35.453 > 6 *7 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 7 8 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 8 9 Cl 0.16137571489602 0.66137571489602 0.37728456387374 35.453 > 9 10 Cl 0.66137571489602 0.83862428510398 0.37728456387374 35.453 > 10 11 Cl 0.33862428510398 0.83862428510398 0.87728456387374 35.453 > 1 12 Cl 0.83862428510398 0.33862428510398 0.62271543612626 35.453 > 2 13 Cl 0.16137571489602 0.66137571489602 0.62271543612626 35.453 > 3 14 Cl 0.66137571489602 0.83862428510398 0.62271543612626 35.453 > 4 15 Cl 0.33862428510398 0.16137571489602 0.62271543612626 35.453 > 5 16 Cl 0.83862428510398 0.66137571489602 0.87728456387374 35.453 > 6 17 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 7 18 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 8 19 Cl 0.66137571489602 0.16137571489602 0.87728456387374 35.453 > 9 20 Cl 0.16137571489602 0.33862428510398 0.87728456387374 35.453 > 10 *21 Sn 0.17098581972518 0.67098581972518 0.00000000000000 118.710 > 11 22 Sn 0.67098581972518 0.82901418027482 0.00000000000000 118.710 > 12 23 Sn 0.32901418027482 0.17098581972518 0.00000000000000 118.710 > 13 24 Sn 0.82901418027482 0.32901418027482 0.00000000000000 118.710 > 14 25 Sn 0.67098581972518 0.17098581972518 0.50000000000000 118.710 > 11 26 Sn 0.17098581972518 0.32901418027482 0.50000000000000 118.710 > 12 27 Sn 0.82901418027482 0.67098581972518 0.50000000000000 118.710 > 13 28 Sn 0.32901418027482 0.82901418027482 0.50000000000000 118.710 > 14 *29 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 15 30 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 16 31 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 15 32 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.802991520000003 0.000000000000000 0.000000000000000 b 0.000000000000000 15.802991520000003 0.000000000000000 c 0.000000000000000 0.000000000000000 15.036391080000000 Atomic positions (fractional): *1 Cl 0.41931214255199 0.16931214255199 0.37728456387374 35.453 > 1 2 Cl 0.91931214255199 0.16931214255199 0.37728456387374 35.453 > 1 3 Cl 0.41931214255199 0.66931214255199 0.37728456387374 35.453 > 1 4 Cl 0.91931214255199 0.66931214255199 0.37728456387374 35.453 > 1 5 Cl 0.16931214255199 0.41931214255199 0.12271543612626 35.453 > 2 6 Cl 0.66931214255199 0.41931214255199 0.12271543612626 35.453 > 2 7 Cl 0.16931214255199 0.91931214255199 0.12271543612626 35.453 > 2 8 Cl 0.66931214255199 0.91931214255199 0.12271543612626 35.453 > 2 9 Cl 0.33068785744801 0.08068785744801 0.12271543612626 35.453 > 3 10 Cl 0.83068785744801 0.08068785744801 0.12271543612626 35.453 > 3 11 Cl 0.33068785744801 0.58068785744801 0.12271543612626 35.453 > 3 12 Cl 0.83068785744801 0.58068785744801 0.12271543612626 35.453 > 3 13 Cl 0.08068785744801 0.16931214255199 0.12271543612626 35.453 > 4 14 Cl 0.58068785744801 0.16931214255199 0.12271543612626 35.453 > 4 15 Cl 0.08068785744801 0.66931214255199 0.12271543612626 35.453 > 4 16 Cl 0.58068785744801 0.66931214255199 0.12271543612626 35.453 > 4 17 Cl 0.41931214255199 0.33068785744801 0.12271543612626 35.453 > 5 18 Cl 0.91931214255199 0.33068785744801 0.12271543612626 35.453 > 5 19 Cl 0.41931214255199 0.83068785744801 0.12271543612626 35.453 > 5 20 Cl 0.91931214255199 0.83068785744801 0.12271543612626 35.453 > 5 21 Cl 0.16931214255199 0.08068785744801 0.37728456387374 35.453 > 6 22 Cl 0.66931214255199 0.08068785744801 0.37728456387374 35.453 > 6 23 Cl 0.16931214255199 0.58068785744801 0.37728456387374 35.453 > 6 24 Cl 0.66931214255199 0.58068785744801 0.37728456387374 35.453 > 6 *25 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 7 26 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 7 27 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 7 28 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 7 29 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 8 30 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 8 31 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 8 32 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 8 33 Cl 0.08068785744801 0.33068785744801 0.37728456387374 35.453 > 9 34 Cl 0.58068785744801 0.33068785744801 0.37728456387374 35.453 > 9 35 Cl 0.08068785744801 0.83068785744801 0.37728456387374 35.453 > 9 36 Cl 0.58068785744801 0.83068785744801 0.37728456387374 35.453 > 9 37 Cl 0.33068785744801 0.41931214255199 0.37728456387374 35.453 > 10 38 Cl 0.83068785744801 0.41931214255199 0.37728456387374 35.453 > 10 39 Cl 0.33068785744801 0.91931214255199 0.37728456387374 35.453 > 10 40 Cl 0.83068785744801 0.91931214255199 0.37728456387374 35.453 > 10 41 Cl 0.16931214255199 0.41931214255199 0.87728456387374 35.453 > 1 42 Cl 0.66931214255199 0.41931214255199 0.87728456387374 35.453 > 1 43 Cl 0.16931214255199 0.91931214255199 0.87728456387374 35.453 > 1 44 Cl 0.66931214255199 0.91931214255199 0.87728456387374 35.453 > 1 45 Cl 0.41931214255199 0.16931214255199 0.62271543612626 35.453 > 2 46 Cl 0.91931214255199 0.16931214255199 0.62271543612626 35.453 > 2 47 Cl 0.41931214255199 0.66931214255199 0.62271543612626 35.453 > 2 48 Cl 0.91931214255199 0.66931214255199 0.62271543612626 35.453 > 2 49 Cl 0.08068785744801 0.33068785744801 0.62271543612626 35.453 > 3 50 Cl 0.58068785744801 0.33068785744801 0.62271543612626 35.453 > 3 51 Cl 0.08068785744801 0.83068785744801 0.62271543612626 35.453 > 3 52 Cl 0.58068785744801 0.83068785744801 0.62271543612626 35.453 > 3 53 Cl 0.33068785744801 0.41931214255199 0.62271543612626 35.453 > 4 54 Cl 0.83068785744801 0.41931214255199 0.62271543612626 35.453 > 4 55 Cl 0.33068785744801 0.91931214255199 0.62271543612626 35.453 > 4 56 Cl 0.83068785744801 0.91931214255199 0.62271543612626 35.453 > 4 57 Cl 0.16931214255199 0.08068785744801 0.62271543612626 35.453 > 5 58 Cl 0.66931214255199 0.08068785744801 0.62271543612626 35.453 > 5 59 Cl 0.16931214255199 0.58068785744801 0.62271543612626 35.453 > 5 60 Cl 0.66931214255199 0.58068785744801 0.62271543612626 35.453 > 5 61 Cl 0.41931214255199 0.33068785744801 0.87728456387374 35.453 > 6 62 Cl 0.91931214255199 0.33068785744801 0.87728456387374 35.453 > 6 63 Cl 0.41931214255199 0.83068785744801 0.87728456387374 35.453 > 6 64 Cl 0.91931214255199 0.83068785744801 0.87728456387374 35.453 > 6 65 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 7 66 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 7 67 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 7 68 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 7 69 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 8 70 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 8 71 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 8 72 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 8 73 Cl 0.33068785744801 0.08068785744801 0.87728456387374 35.453 > 9 74 Cl 0.83068785744801 0.08068785744801 0.87728456387374 35.453 > 9 75 Cl 0.33068785744801 0.58068785744801 0.87728456387374 35.453 > 9 76 Cl 0.83068785744801 0.58068785744801 0.87728456387374 35.453 > 9 77 Cl 0.08068785744801 0.16931214255199 0.87728456387374 35.453 > 10 78 Cl 0.58068785744801 0.16931214255199 0.87728456387374 35.453 > 10 79 Cl 0.08068785744801 0.66931214255199 0.87728456387374 35.453 > 10 80 Cl 0.58068785744801 0.66931214255199 0.87728456387374 35.453 > 10 *81 Sn 0.08549290986259 0.33549290986259 0.00000000000000 118.710 > 11 82 Sn 0.58549290986259 0.33549290986259 0.00000000000000 118.710 > 11 83 Sn 0.08549290986259 0.83549290986259 0.00000000000000 118.710 > 11 84 Sn 0.58549290986259 0.83549290986259 0.00000000000000 118.710 > 11 85 Sn 0.33549290986259 0.41450709013741 0.00000000000000 118.710 > 12 86 Sn 0.83549290986259 0.41450709013741 0.00000000000000 118.710 > 12 87 Sn 0.33549290986259 0.91450709013741 0.00000000000000 118.710 > 12 88 Sn 0.83549290986259 0.91450709013741 0.00000000000000 118.710 > 12 89 Sn 0.16450709013741 0.08549290986259 0.00000000000000 118.710 > 13 90 Sn 0.66450709013741 0.08549290986259 0.00000000000000 118.710 > 13 91 Sn 0.16450709013741 0.58549290986259 0.00000000000000 118.710 > 13 92 Sn 0.66450709013741 0.58549290986259 0.00000000000000 118.710 > 13 93 Sn 0.41450709013741 0.16450709013741 0.00000000000000 118.710 > 14 94 Sn 0.91450709013741 0.16450709013741 0.00000000000000 118.710 > 14 95 Sn 0.41450709013741 0.66450709013741 0.00000000000000 118.710 > 14 96 Sn 0.91450709013741 0.66450709013741 0.00000000000000 118.710 > 14 97 Sn 0.33549290986259 0.08549290986259 0.50000000000000 118.710 > 11 98 Sn 0.83549290986259 0.08549290986259 0.50000000000000 118.710 > 11 99 Sn 0.33549290986259 0.58549290986259 0.50000000000000 118.710 > 11 100 Sn 0.83549290986259 0.58549290986259 0.50000000000000 118.710 > 11 101 Sn 0.08549290986259 0.16450709013741 0.50000000000000 118.710 > 12 102 Sn 0.58549290986259 0.16450709013741 0.50000000000000 118.710 > 12 103 Sn 0.08549290986259 0.66450709013741 0.50000000000000 118.710 > 12 104 Sn 0.58549290986259 0.66450709013741 0.50000000000000 118.710 > 12 105 Sn 0.41450709013741 0.33549290986259 0.50000000000000 118.710 > 13 106 Sn 0.91450709013741 0.33549290986259 0.50000000000000 118.710 > 13 107 Sn 0.41450709013741 0.83549290986259 0.50000000000000 118.710 > 13 108 Sn 0.91450709013741 0.83549290986259 0.50000000000000 118.710 > 13 109 Sn 0.16450709013741 0.41450709013741 0.50000000000000 118.710 > 14 110 Sn 0.66450709013741 0.41450709013741 0.50000000000000 118.710 > 14 111 Sn 0.16450709013741 0.91450709013741 0.50000000000000 118.710 > 14 112 Sn 0.66450709013741 0.91450709013741 0.50000000000000 118.710 > 14 *113 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 15 114 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 15 115 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 15 116 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 15 117 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 16 118 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 16 119 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 16 120 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 16 121 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 15 122 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 15 123 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 15 124 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 15 125 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 16 126 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 16 127 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 16 128 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7206220 0.0000000 0.0000000 0.0000000 4.7206220 0.0000000 0.0000000 0.0000000 3.3646193 -------------------------- Born effective charges -------------------------- 1 Cl -1.6210845 -0.2924771 0.2320440 -0.2924771 -1.6210845 0.2320440 0.1048273 0.1048273 -1.3009487 2 Cl -1.6210845 -0.2924771 -0.2320440 -0.2924771 -1.6210845 -0.2320440 -0.1048273 -0.1048273 -1.3009487 3 Cl -1.6210845 -0.2924771 0.2320440 -0.2924771 -1.6210845 0.2320440 0.1048273 0.1048273 -1.3009487 4 Cl -1.6210845 0.2924771 0.2320440 0.2924771 -1.6210845 -0.2320440 0.1048273 -0.1048273 -1.3009487 5 Cl -1.6210845 0.2924771 -0.2320440 0.2924771 -1.6210845 0.2320440 -0.1048273 0.1048273 -1.3009487 6 Cl -1.6210845 0.2924771 0.2320440 0.2924771 -1.6210845 -0.2320440 0.1048273 -0.1048273 -1.3009487 7 Cl -2.8119519 -0.2214188 0.0000000 0.2214188 -2.8119519 0.0000000 0.0000000 0.0000000 -0.4976731 8 Cl -2.8119519 0.2214188 0.0000000 -0.2214188 -2.8119519 0.0000000 0.0000000 0.0000000 -0.4976731 9 Cl -1.6210845 -0.2924771 -0.2320440 -0.2924771 -1.6210845 -0.2320440 -0.1048273 -0.1048273 -1.3009487 10 Cl -1.6210845 0.2924771 -0.2320440 0.2924771 -1.6210845 0.2320440 -0.1048273 0.1048273 -1.3009487 11 Sn 4.0390635 -0.0360002 0.0000000 -0.0360002 4.0390635 0.0000000 0.0000000 0.0000000 1.9358623 12 Sn 4.0390635 0.0360002 0.0000000 0.0360002 4.0390635 0.0000000 0.0000000 0.0000000 1.9358623 13 Sn 4.0390635 0.0360002 0.0000000 0.0360002 4.0390635 0.0000000 0.0000000 0.0000000 1.9358623 14 Sn 4.0390635 -0.0360002 0.0000000 -0.0360002 4.0390635 0.0000000 0.0000000 0.0000000 1.9358623 15 Cs 1.2181629 -0.0000000 0.0000000 -0.0000000 1.2181629 0.0000000 0.0000000 0.0000000 1.8297434 16 Cs 1.2181629 -0.0000000 0.0000000 -0.0000000 1.2181629 0.0000000 0.0000000 0.0000000 1.8297434 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 11568/11568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 689 Number of blocks in projector: 689 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 163 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (689, 676), data: False |-- (119, 115), data: True |-- (163, 160), data: True |-- (193, 189), data: True |-- (214, 212), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.676 Solver_block: 160 / 160 - Time: 0.442 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.133 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 11568/11568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 689 Number of blocks in projector: 689 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 163 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (689, 676), data: False |-- (119, 115), data: True |-- (163, 160), data: True |-- (193, 189), data: True |-- (214, 212), data: True Max drift after symmetrization by symfc projector: 0.00000000 (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 2026-01-08 08:38:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:38:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.950747880000001 3.950747880000001 7.518195540000000 b 3.950747880000001 -3.950747880000001 7.518195540000000 c 3.950747880000001 3.950747880000001 -7.518195540000000 Atomic positions (fractional): 1 Cl 0.71590884897772 0.21590884897772 0.17724857020796 35.453 2 Cl 0.96133972123024 0.46133972123024 0.17724857020796 35.453 3 Cl 0.28409115102228 0.78409115102228 0.82275142979204 35.453 4 Cl 0.46133972123024 0.28409115102228 0.50000000000000 35.453 5 Cl 0.78409115102228 0.96133972123024 0.50000000000000 35.453 6 Cl 0.53866027876976 0.71590884897772 0.50000000000000 35.453 7 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 8 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 9 Cl 0.03866027876976 0.53866027876976 0.82275142979204 35.453 10 Cl 0.21590884897772 0.03866027876976 0.50000000000000 35.453 11 Sn 0.67098581972518 0.17098581972518 0.84197163945036 118.710 12 Sn 0.82901418027482 0.67098581972518 0.50000000000000 118.710 13 Sn 0.17098581972518 0.32901418027482 0.50000000000000 118.710 14 Sn 0.32901418027482 0.82901418027482 0.15802836054964 118.710 15 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 16 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.802991520000003 0.000000000000000 0.000000000000000 b 0.000000000000000 15.802991520000003 0.000000000000000 c 0.000000000000000 0.000000000000000 15.036391080000000 Atomic positions (fractional): 1 Cl 0.41931214255199 0.16931214255199 0.37728456387374 35.453 > 1 2 Cl 0.91931214255199 0.16931214255199 0.37728456387374 35.453 > 1 3 Cl 0.41931214255199 0.66931214255199 0.37728456387374 35.453 > 1 4 Cl 0.91931214255199 0.66931214255199 0.37728456387374 35.453 > 1 5 Cl 0.16931214255199 0.41931214255199 0.12271543612626 35.453 > 5 6 Cl 0.66931214255199 0.41931214255199 0.12271543612626 35.453 > 5 7 Cl 0.16931214255199 0.91931214255199 0.12271543612626 35.453 > 5 8 Cl 0.66931214255199 0.91931214255199 0.12271543612626 35.453 > 5 9 Cl 0.33068785744801 0.08068785744801 0.12271543612626 35.453 > 9 10 Cl 0.83068785744801 0.08068785744801 0.12271543612626 35.453 > 9 11 Cl 0.33068785744801 0.58068785744801 0.12271543612626 35.453 > 9 12 Cl 0.83068785744801 0.58068785744801 0.12271543612626 35.453 > 9 13 Cl 0.08068785744801 0.16931214255199 0.12271543612626 35.453 > 13 14 Cl 0.58068785744801 0.16931214255199 0.12271543612626 35.453 > 13 15 Cl 0.08068785744801 0.66931214255199 0.12271543612626 35.453 > 13 16 Cl 0.58068785744801 0.66931214255199 0.12271543612626 35.453 > 13 17 Cl 0.41931214255199 0.33068785744801 0.12271543612626 35.453 > 17 18 Cl 0.91931214255199 0.33068785744801 0.12271543612626 35.453 > 17 19 Cl 0.41931214255199 0.83068785744801 0.12271543612626 35.453 > 17 20 Cl 0.91931214255199 0.83068785744801 0.12271543612626 35.453 > 17 21 Cl 0.16931214255199 0.08068785744801 0.37728456387374 35.453 > 21 22 Cl 0.66931214255199 0.08068785744801 0.37728456387374 35.453 > 21 23 Cl 0.16931214255199 0.58068785744801 0.37728456387374 35.453 > 21 24 Cl 0.66931214255199 0.58068785744801 0.37728456387374 35.453 > 21 25 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 25 26 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 25 27 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 25 28 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 25 29 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 29 30 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 29 31 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 29 32 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 29 33 Cl 0.08068785744801 0.33068785744801 0.37728456387374 35.453 > 33 34 Cl 0.58068785744801 0.33068785744801 0.37728456387374 35.453 > 33 35 Cl 0.08068785744801 0.83068785744801 0.37728456387374 35.453 > 33 36 Cl 0.58068785744801 0.83068785744801 0.37728456387374 35.453 > 33 37 Cl 0.33068785744801 0.41931214255199 0.37728456387374 35.453 > 37 38 Cl 0.83068785744801 0.41931214255199 0.37728456387374 35.453 > 37 39 Cl 0.33068785744801 0.91931214255199 0.37728456387374 35.453 > 37 40 Cl 0.83068785744801 0.91931214255199 0.37728456387374 35.453 > 37 41 Cl 0.16931214255199 0.41931214255199 0.87728456387374 35.453 > 1 42 Cl 0.66931214255199 0.41931214255199 0.87728456387374 35.453 > 1 43 Cl 0.16931214255199 0.91931214255199 0.87728456387374 35.453 > 1 44 Cl 0.66931214255199 0.91931214255199 0.87728456387374 35.453 > 1 45 Cl 0.41931214255199 0.16931214255199 0.62271543612626 35.453 > 5 46 Cl 0.91931214255199 0.16931214255199 0.62271543612626 35.453 > 5 47 Cl 0.41931214255199 0.66931214255199 0.62271543612626 35.453 > 5 48 Cl 0.91931214255199 0.66931214255199 0.62271543612626 35.453 > 5 49 Cl 0.08068785744801 0.33068785744801 0.62271543612626 35.453 > 9 50 Cl 0.58068785744801 0.33068785744801 0.62271543612626 35.453 > 9 51 Cl 0.08068785744801 0.83068785744801 0.62271543612626 35.453 > 9 52 Cl 0.58068785744801 0.83068785744801 0.62271543612626 35.453 > 9 53 Cl 0.33068785744801 0.41931214255199 0.62271543612626 35.453 > 13 54 Cl 0.83068785744801 0.41931214255199 0.62271543612626 35.453 > 13 55 Cl 0.33068785744801 0.91931214255199 0.62271543612626 35.453 > 13 56 Cl 0.83068785744801 0.91931214255199 0.62271543612626 35.453 > 13 57 Cl 0.16931214255199 0.08068785744801 0.62271543612626 35.453 > 17 58 Cl 0.66931214255199 0.08068785744801 0.62271543612626 35.453 > 17 59 Cl 0.16931214255199 0.58068785744801 0.62271543612626 35.453 > 17 60 Cl 0.66931214255199 0.58068785744801 0.62271543612626 35.453 > 17 61 Cl 0.41931214255199 0.33068785744801 0.87728456387374 35.453 > 21 62 Cl 0.91931214255199 0.33068785744801 0.87728456387374 35.453 > 21 63 Cl 0.41931214255199 0.83068785744801 0.87728456387374 35.453 > 21 64 Cl 0.91931214255199 0.83068785744801 0.87728456387374 35.453 > 21 65 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 25 66 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 25 67 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 25 68 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 25 69 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 29 70 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 29 71 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 29 72 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 29 73 Cl 0.33068785744801 0.08068785744801 0.87728456387374 35.453 > 33 74 Cl 0.83068785744801 0.08068785744801 0.87728456387374 35.453 > 33 75 Cl 0.33068785744801 0.58068785744801 0.87728456387374 35.453 > 33 76 Cl 0.83068785744801 0.58068785744801 0.87728456387374 35.453 > 33 77 Cl 0.08068785744801 0.16931214255199 0.87728456387374 35.453 > 37 78 Cl 0.58068785744801 0.16931214255199 0.87728456387374 35.453 > 37 79 Cl 0.08068785744801 0.66931214255199 0.87728456387374 35.453 > 37 80 Cl 0.58068785744801 0.66931214255199 0.87728456387374 35.453 > 37 81 Sn 0.08549290986259 0.33549290986259 0.00000000000000 118.710 > 81 82 Sn 0.58549290986259 0.33549290986259 0.00000000000000 118.710 > 81 83 Sn 0.08549290986259 0.83549290986259 0.00000000000000 118.710 > 81 84 Sn 0.58549290986259 0.83549290986259 0.00000000000000 118.710 > 81 85 Sn 0.33549290986259 0.41450709013741 0.00000000000000 118.710 > 85 86 Sn 0.83549290986259 0.41450709013741 0.00000000000000 118.710 > 85 87 Sn 0.33549290986259 0.91450709013741 0.00000000000000 118.710 > 85 88 Sn 0.83549290986259 0.91450709013741 0.00000000000000 118.710 > 85 89 Sn 0.16450709013741 0.08549290986259 0.00000000000000 118.710 > 89 90 Sn 0.66450709013741 0.08549290986259 0.00000000000000 118.710 > 89 91 Sn 0.16450709013741 0.58549290986259 0.00000000000000 118.710 > 89 92 Sn 0.66450709013741 0.58549290986259 0.00000000000000 118.710 > 89 93 Sn 0.41450709013741 0.16450709013741 0.00000000000000 118.710 > 93 94 Sn 0.91450709013741 0.16450709013741 0.00000000000000 118.710 > 93 95 Sn 0.41450709013741 0.66450709013741 0.00000000000000 118.710 > 93 96 Sn 0.91450709013741 0.66450709013741 0.00000000000000 118.710 > 93 97 Sn 0.33549290986259 0.08549290986259 0.50000000000000 118.710 > 81 98 Sn 0.83549290986259 0.08549290986259 0.50000000000000 118.710 > 81 99 Sn 0.33549290986259 0.58549290986259 0.50000000000000 118.710 > 81 100 Sn 0.83549290986259 0.58549290986259 0.50000000000000 118.710 > 81 101 Sn 0.08549290986259 0.16450709013741 0.50000000000000 118.710 > 85 102 Sn 0.58549290986259 0.16450709013741 0.50000000000000 118.710 > 85 103 Sn 0.08549290986259 0.66450709013741 0.50000000000000 118.710 > 85 104 Sn 0.58549290986259 0.66450709013741 0.50000000000000 118.710 > 85 105 Sn 0.41450709013741 0.33549290986259 0.50000000000000 118.710 > 89 106 Sn 0.91450709013741 0.33549290986259 0.50000000000000 118.710 > 89 107 Sn 0.41450709013741 0.83549290986259 0.50000000000000 118.710 > 89 108 Sn 0.91450709013741 0.83549290986259 0.50000000000000 118.710 > 89 109 Sn 0.16450709013741 0.41450709013741 0.50000000000000 118.710 > 93 110 Sn 0.66450709013741 0.41450709013741 0.50000000000000 118.710 > 93 111 Sn 0.16450709013741 0.91450709013741 0.50000000000000 118.710 > 93 112 Sn 0.66450709013741 0.91450709013741 0.50000000000000 118.710 > 93 113 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 113 114 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 113 115 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 113 116 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 113 117 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 117 118 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 117 119 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 117 120 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 117 121 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 113 122 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 113 123 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 113 124 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 113 125 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 117 126 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 117 127 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 117 128 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7206220 0.0000000 0.0000000 0.0000000 4.7206220 0.0000000 0.0000000 0.0000000 3.3646193 -------------------------- Born effective charges -------------------------- 1 Cl -1.6210845 -0.2924771 0.2320440 -0.2924771 -1.6210845 0.2320440 0.1048273 0.1048273 -1.3009487 2 Cl -1.6210845 -0.2924771 -0.2320440 -0.2924771 -1.6210845 -0.2320440 -0.1048273 -0.1048273 -1.3009487 3 Cl -1.6210845 -0.2924771 0.2320440 -0.2924771 -1.6210845 0.2320440 0.1048273 0.1048273 -1.3009487 4 Cl -1.6210845 0.2924771 0.2320440 0.2924771 -1.6210845 -0.2320440 0.1048273 -0.1048273 -1.3009487 5 Cl -1.6210845 0.2924771 -0.2320440 0.2924771 -1.6210845 0.2320440 -0.1048273 0.1048273 -1.3009487 6 Cl -1.6210845 0.2924771 0.2320440 0.2924771 -1.6210845 -0.2320440 0.1048273 -0.1048273 -1.3009487 7 Cl -2.8119519 -0.2214188 0.0000000 0.2214188 -2.8119519 0.0000000 0.0000000 0.0000000 -0.4976731 8 Cl -2.8119519 0.2214188 0.0000000 -0.2214188 -2.8119519 0.0000000 0.0000000 0.0000000 -0.4976731 9 Cl -1.6210845 -0.2924771 -0.2320440 -0.2924771 -1.6210845 -0.2320440 -0.1048273 -0.1048273 -1.3009487 10 Cl -1.6210845 0.2924771 -0.2320440 0.2924771 -1.6210845 0.2320440 -0.1048273 0.1048273 -1.3009487 11 Sn 4.0390635 -0.0360002 0.0000000 -0.0360002 4.0390635 0.0000000 0.0000000 0.0000000 1.9358623 12 Sn 4.0390635 0.0360002 0.0000000 0.0360002 4.0390635 0.0000000 0.0000000 0.0000000 1.9358623 13 Sn 4.0390635 0.0360002 0.0000000 0.0360002 4.0390635 0.0000000 0.0000000 0.0000000 1.9358623 14 Sn 4.0390635 -0.0360002 0.0000000 -0.0360002 4.0390635 0.0000000 0.0000000 0.0000000 1.9358623 15 Cs 1.2181629 -0.0000000 0.0000000 -0.0000000 1.2181629 0.0000000 0.0000000 0.0000000 1.8297434 16 Cs 1.2181629 -0.0000000 0.0000000 -0.0000000 1.2181629 0.0000000 0.0000000 0.0000000 1.8297434 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yxz) 0.00000001 (yxz) 0.00000001 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:38:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:38:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.950747880000001 3.950747880000001 7.518195540000000 b 3.950747880000001 -3.950747880000001 7.518195540000000 c 3.950747880000001 3.950747880000001 -7.518195540000000 Atomic positions (fractional): 1 Cl 0.71590884897772 0.21590884897772 0.17724857020796 35.453 2 Cl 0.96133972123024 0.46133972123024 0.17724857020796 35.453 3 Cl 0.28409115102228 0.78409115102228 0.82275142979204 35.453 4 Cl 0.46133972123024 0.28409115102228 0.50000000000000 35.453 5 Cl 0.78409115102228 0.96133972123024 0.50000000000000 35.453 6 Cl 0.53866027876976 0.71590884897772 0.50000000000000 35.453 7 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 8 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 9 Cl 0.03866027876976 0.53866027876976 0.82275142979204 35.453 10 Cl 0.21590884897772 0.03866027876976 0.50000000000000 35.453 11 Sn 0.67098581972518 0.17098581972518 0.84197163945036 118.710 12 Sn 0.82901418027482 0.67098581972518 0.50000000000000 118.710 13 Sn 0.17098581972518 0.32901418027482 0.50000000000000 118.710 14 Sn 0.32901418027482 0.82901418027482 0.15802836054964 118.710 15 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 16 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.802991520000003 0.000000000000000 0.000000000000000 b 0.000000000000000 15.802991520000003 0.000000000000000 c 0.000000000000000 0.000000000000000 15.036391080000000 Atomic positions (fractional): 1 Cl 0.41931214255199 0.16931214255199 0.37728456387374 35.453 > 1 2 Cl 0.91931214255199 0.16931214255199 0.37728456387374 35.453 > 1 3 Cl 0.41931214255199 0.66931214255199 0.37728456387374 35.453 > 1 4 Cl 0.91931214255199 0.66931214255199 0.37728456387374 35.453 > 1 5 Cl 0.16931214255199 0.41931214255199 0.12271543612626 35.453 > 5 6 Cl 0.66931214255199 0.41931214255199 0.12271543612626 35.453 > 5 7 Cl 0.16931214255199 0.91931214255199 0.12271543612626 35.453 > 5 8 Cl 0.66931214255199 0.91931214255199 0.12271543612626 35.453 > 5 9 Cl 0.33068785744801 0.08068785744801 0.12271543612626 35.453 > 9 10 Cl 0.83068785744801 0.08068785744801 0.12271543612626 35.453 > 9 11 Cl 0.33068785744801 0.58068785744801 0.12271543612626 35.453 > 9 12 Cl 0.83068785744801 0.58068785744801 0.12271543612626 35.453 > 9 13 Cl 0.08068785744801 0.16931214255199 0.12271543612626 35.453 > 13 14 Cl 0.58068785744801 0.16931214255199 0.12271543612626 35.453 > 13 15 Cl 0.08068785744801 0.66931214255199 0.12271543612626 35.453 > 13 16 Cl 0.58068785744801 0.66931214255199 0.12271543612626 35.453 > 13 17 Cl 0.41931214255199 0.33068785744801 0.12271543612626 35.453 > 17 18 Cl 0.91931214255199 0.33068785744801 0.12271543612626 35.453 > 17 19 Cl 0.41931214255199 0.83068785744801 0.12271543612626 35.453 > 17 20 Cl 0.91931214255199 0.83068785744801 0.12271543612626 35.453 > 17 21 Cl 0.16931214255199 0.08068785744801 0.37728456387374 35.453 > 21 22 Cl 0.66931214255199 0.08068785744801 0.37728456387374 35.453 > 21 23 Cl 0.16931214255199 0.58068785744801 0.37728456387374 35.453 > 21 24 Cl 0.66931214255199 0.58068785744801 0.37728456387374 35.453 > 21 25 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 25 26 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 25 27 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 25 28 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 25 29 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 29 30 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 29 31 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 29 32 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 29 33 Cl 0.08068785744801 0.33068785744801 0.37728456387374 35.453 > 33 34 Cl 0.58068785744801 0.33068785744801 0.37728456387374 35.453 > 33 35 Cl 0.08068785744801 0.83068785744801 0.37728456387374 35.453 > 33 36 Cl 0.58068785744801 0.83068785744801 0.37728456387374 35.453 > 33 37 Cl 0.33068785744801 0.41931214255199 0.37728456387374 35.453 > 37 38 Cl 0.83068785744801 0.41931214255199 0.37728456387374 35.453 > 37 39 Cl 0.33068785744801 0.91931214255199 0.37728456387374 35.453 > 37 40 Cl 0.83068785744801 0.91931214255199 0.37728456387374 35.453 > 37 41 Cl 0.16931214255199 0.41931214255199 0.87728456387374 35.453 > 1 42 Cl 0.66931214255199 0.41931214255199 0.87728456387374 35.453 > 1 43 Cl 0.16931214255199 0.91931214255199 0.87728456387374 35.453 > 1 44 Cl 0.66931214255199 0.91931214255199 0.87728456387374 35.453 > 1 45 Cl 0.41931214255199 0.16931214255199 0.62271543612626 35.453 > 5 46 Cl 0.91931214255199 0.16931214255199 0.62271543612626 35.453 > 5 47 Cl 0.41931214255199 0.66931214255199 0.62271543612626 35.453 > 5 48 Cl 0.91931214255199 0.66931214255199 0.62271543612626 35.453 > 5 49 Cl 0.08068785744801 0.33068785744801 0.62271543612626 35.453 > 9 50 Cl 0.58068785744801 0.33068785744801 0.62271543612626 35.453 > 9 51 Cl 0.08068785744801 0.83068785744801 0.62271543612626 35.453 > 9 52 Cl 0.58068785744801 0.83068785744801 0.62271543612626 35.453 > 9 53 Cl 0.33068785744801 0.41931214255199 0.62271543612626 35.453 > 13 54 Cl 0.83068785744801 0.41931214255199 0.62271543612626 35.453 > 13 55 Cl 0.33068785744801 0.91931214255199 0.62271543612626 35.453 > 13 56 Cl 0.83068785744801 0.91931214255199 0.62271543612626 35.453 > 13 57 Cl 0.16931214255199 0.08068785744801 0.62271543612626 35.453 > 17 58 Cl 0.66931214255199 0.08068785744801 0.62271543612626 35.453 > 17 59 Cl 0.16931214255199 0.58068785744801 0.62271543612626 35.453 > 17 60 Cl 0.66931214255199 0.58068785744801 0.62271543612626 35.453 > 17 61 Cl 0.41931214255199 0.33068785744801 0.87728456387374 35.453 > 21 62 Cl 0.91931214255199 0.33068785744801 0.87728456387374 35.453 > 21 63 Cl 0.41931214255199 0.83068785744801 0.87728456387374 35.453 > 21 64 Cl 0.91931214255199 0.83068785744801 0.87728456387374 35.453 > 21 65 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 25 66 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 25 67 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 25 68 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 25 69 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 29 70 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 29 71 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 29 72 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 29 73 Cl 0.33068785744801 0.08068785744801 0.87728456387374 35.453 > 33 74 Cl 0.83068785744801 0.08068785744801 0.87728456387374 35.453 > 33 75 Cl 0.33068785744801 0.58068785744801 0.87728456387374 35.453 > 33 76 Cl 0.83068785744801 0.58068785744801 0.87728456387374 35.453 > 33 77 Cl 0.08068785744801 0.16931214255199 0.87728456387374 35.453 > 37 78 Cl 0.58068785744801 0.16931214255199 0.87728456387374 35.453 > 37 79 Cl 0.08068785744801 0.66931214255199 0.87728456387374 35.453 > 37 80 Cl 0.58068785744801 0.66931214255199 0.87728456387374 35.453 > 37 81 Sn 0.08549290986259 0.33549290986259 0.00000000000000 118.710 > 81 82 Sn 0.58549290986259 0.33549290986259 0.00000000000000 118.710 > 81 83 Sn 0.08549290986259 0.83549290986259 0.00000000000000 118.710 > 81 84 Sn 0.58549290986259 0.83549290986259 0.00000000000000 118.710 > 81 85 Sn 0.33549290986259 0.41450709013741 0.00000000000000 118.710 > 85 86 Sn 0.83549290986259 0.41450709013741 0.00000000000000 118.710 > 85 87 Sn 0.33549290986259 0.91450709013741 0.00000000000000 118.710 > 85 88 Sn 0.83549290986259 0.91450709013741 0.00000000000000 118.710 > 85 89 Sn 0.16450709013741 0.08549290986259 0.00000000000000 118.710 > 89 90 Sn 0.66450709013741 0.08549290986259 0.00000000000000 118.710 > 89 91 Sn 0.16450709013741 0.58549290986259 0.00000000000000 118.710 > 89 92 Sn 0.66450709013741 0.58549290986259 0.00000000000000 118.710 > 89 93 Sn 0.41450709013741 0.16450709013741 0.00000000000000 118.710 > 93 94 Sn 0.91450709013741 0.16450709013741 0.00000000000000 118.710 > 93 95 Sn 0.41450709013741 0.66450709013741 0.00000000000000 118.710 > 93 96 Sn 0.91450709013741 0.66450709013741 0.00000000000000 118.710 > 93 97 Sn 0.33549290986259 0.08549290986259 0.50000000000000 118.710 > 81 98 Sn 0.83549290986259 0.08549290986259 0.50000000000000 118.710 > 81 99 Sn 0.33549290986259 0.58549290986259 0.50000000000000 118.710 > 81 100 Sn 0.83549290986259 0.58549290986259 0.50000000000000 118.710 > 81 101 Sn 0.08549290986259 0.16450709013741 0.50000000000000 118.710 > 85 102 Sn 0.58549290986259 0.16450709013741 0.50000000000000 118.710 > 85 103 Sn 0.08549290986259 0.66450709013741 0.50000000000000 118.710 > 85 104 Sn 0.58549290986259 0.66450709013741 0.50000000000000 118.710 > 85 105 Sn 0.41450709013741 0.33549290986259 0.50000000000000 118.710 > 89 106 Sn 0.91450709013741 0.33549290986259 0.50000000000000 118.710 > 89 107 Sn 0.41450709013741 0.83549290986259 0.50000000000000 118.710 > 89 108 Sn 0.91450709013741 0.83549290986259 0.50000000000000 118.710 > 89 109 Sn 0.16450709013741 0.41450709013741 0.50000000000000 118.710 > 93 110 Sn 0.66450709013741 0.41450709013741 0.50000000000000 118.710 > 93 111 Sn 0.16450709013741 0.91450709013741 0.50000000000000 118.710 > 93 112 Sn 0.66450709013741 0.91450709013741 0.50000000000000 118.710 > 93 113 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 113 114 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 113 115 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 113 116 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 113 117 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 117 118 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 117 119 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 117 120 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 117 121 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 113 122 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 113 123 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 113 124 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 113 125 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 117 126 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 117 127 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 117 128 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7206220 0.0000000 0.0000000 0.0000000 4.7206220 0.0000000 0.0000000 0.0000000 3.3646193 -------------------------- Born effective charges -------------------------- 1 Cl -1.6210845 -0.2924771 0.2320440 -0.2924771 -1.6210845 0.2320440 0.1048273 0.1048273 -1.3009487 2 Cl -1.6210845 -0.2924771 -0.2320440 -0.2924771 -1.6210845 -0.2320440 -0.1048273 -0.1048273 -1.3009487 3 Cl -1.6210845 -0.2924771 0.2320440 -0.2924771 -1.6210845 0.2320440 0.1048273 0.1048273 -1.3009487 4 Cl -1.6210845 0.2924771 0.2320440 0.2924771 -1.6210845 -0.2320440 0.1048273 -0.1048273 -1.3009487 5 Cl -1.6210845 0.2924771 -0.2320440 0.2924771 -1.6210845 0.2320440 -0.1048273 0.1048273 -1.3009487 6 Cl -1.6210845 0.2924771 0.2320440 0.2924771 -1.6210845 -0.2320440 0.1048273 -0.1048273 -1.3009487 7 Cl -2.8119519 -0.2214188 0.0000000 0.2214188 -2.8119519 0.0000000 0.0000000 0.0000000 -0.4976731 8 Cl -2.8119519 0.2214188 0.0000000 -0.2214188 -2.8119519 0.0000000 0.0000000 0.0000000 -0.4976731 9 Cl -1.6210845 -0.2924771 -0.2320440 -0.2924771 -1.6210845 -0.2320440 -0.1048273 -0.1048273 -1.3009487 10 Cl -1.6210845 0.2924771 -0.2320440 0.2924771 -1.6210845 0.2320440 -0.1048273 0.1048273 -1.3009487 11 Sn 4.0390635 -0.0360002 0.0000000 -0.0360002 4.0390635 0.0000000 0.0000000 0.0000000 1.9358623 12 Sn 4.0390635 0.0360002 0.0000000 0.0360002 4.0390635 0.0000000 0.0000000 0.0000000 1.9358623 13 Sn 4.0390635 0.0360002 0.0000000 0.0360002 4.0390635 0.0000000 0.0000000 0.0000000 1.9358623 14 Sn 4.0390635 -0.0360002 0.0000000 -0.0360002 4.0390635 0.0000000 0.0000000 0.0000000 1.9358623 15 Cs 1.2181629 -0.0000000 0.0000000 -0.0000000 1.2181629 0.0000000 0.0000000 0.0000000 1.8297434 16 Cs 1.2181629 -0.0000000 0.0000000 -0.0000000 1.2181629 0.0000000 0.0000000 0.0000000 1.8297434 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yxz) 0.00000001 (yxz) 0.00000001 (yzx) 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 ... Generalized regular grid: [ 3 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 3 3 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.53, Number of G-points: 289, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.648 ( 0.000 0.000 0.000) 0.000 0.648 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.198 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.347 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 3.993 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 6.324 ( 0.000 0.000 0.000) 0.000 6.324 ( 0.000 0.000 0.000) 0.000 6.335 ( 0.000 0.000 0.000) 0.000 6.608 ( 0.000 0.000 0.000) 0.000 7.234 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 11.952 -0.000 -3.195) 12.372 0.708 ( 12.145 -0.000 2.141) 12.332 0.906 ( -8.721 0.000 4.926) 10.017 1.105 ( -3.332 0.000 1.217) 3.547 1.126 ( 8.568 -0.000 -0.971) 8.623 1.171 ( 11.472 -0.000 8.516) 14.287 1.213 ( -0.033 0.000 4.387) 4.388 1.333 ( 2.597 -0.000 1.403) 2.952 1.365 ( 2.167 -0.000 -1.886) 2.873 1.468 ( -0.343 0.000 0.398) 0.525 1.519 ( 1.935 -0.000 2.542) 3.195 1.639 ( -2.093 0.000 -2.062) 2.938 1.718 ( -1.758 0.000 -1.975) 2.644 1.758 ( 2.612 -0.000 2.852) 3.867 1.828 ( -3.627 0.000 -2.157) 4.220 2.119 ( 4.148 -0.000 -0.396) 4.167 2.154 ( -0.782 0.000 -0.624) 1.000 2.283 ( 0.556 -0.000 -1.011) 1.154 2.408 ( 7.856 -0.000 0.367) 7.865 2.518 ( -7.096 0.000 -0.535) 7.116 2.553 ( -11.035 0.000 -0.835) 11.067 2.816 ( 2.053 -0.000 -0.585) 2.134 2.920 ( -6.666 0.000 -1.932) 6.940 3.116 ( -12.448 0.000 0.549) 12.460 3.131 ( 8.347 -0.000 -2.637) 8.754 3.249 ( 2.433 -0.000 -2.359) 3.389 3.299 ( 3.563 -0.000 -0.222) 3.570 3.357 ( 0.544 -0.000 -0.318) 0.630 3.382 ( -0.069 0.000 0.072) 0.099 3.422 ( -0.225 0.000 -0.369) 0.432 3.476 ( -4.926 0.000 0.330) 4.937 3.517 ( -4.791 0.000 3.150) 5.734 3.916 ( 11.356 -0.000 -0.466) 11.365 4.100 ( 1.723 -0.000 3.216) 3.648 4.271 ( 2.733 -0.000 -4.178) 4.992 4.385 ( -6.020 0.000 -1.065) 6.113 4.570 ( 11.581 -0.000 -0.287) 11.584 4.814 ( 6.824 -0.000 -7.733) 10.314 5.168 ( -3.272 0.000 2.069) 3.871 5.196 ( -2.667 0.000 -6.705) 7.216 5.390 ( 1.452 -0.000 0.196) 1.465 5.564 ( -4.175 0.000 -0.702) 4.234 6.085 ( 14.705 -0.000 -6.224) 15.968 6.244 ( -1.036 0.000 -1.437) 1.771 6.300 ( 0.333 -0.000 1.213) 1.258 6.546 ( -7.459 0.000 9.560) 12.126 7.049 ( 0.570 -0.000 -5.066) 5.098 7.179 ( -4.726 0.000 1.614) 4.994 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 7.238 7.238 0.000) 10.237 0.464 ( 10.852 10.852 0.000) 15.347 0.732 ( 3.587 3.587 0.000) 5.072 0.824 ( 16.398 16.398 0.000) 23.191 1.029 ( -0.736 -0.736 0.000) 1.041 1.058 ( -1.203 -1.203 0.000) 1.701 1.193 ( -3.620 -3.620 0.000) 5.119 1.303 ( 0.533 0.533 0.000) 0.754 1.384 ( 1.712 1.712 0.000) 2.421 1.475 ( 1.202 1.202 0.000) 1.699 1.521 ( -1.560 -1.560 0.000) 2.206 1.659 ( -4.723 -4.723 0.000) 6.680 1.726 ( -3.905 -3.905 0.000) 5.523 1.767 ( -3.648 -3.648 0.000) 5.159 1.856 ( -0.687 -0.687 0.000) 0.972 2.045 ( 2.851 2.851 0.000) 4.031 2.241 ( 1.226 1.226 0.000) 1.734 2.257 ( 6.534 6.534 0.000) 9.241 2.298 ( -2.505 -2.505 0.000) 3.542 2.729 ( -3.456 -3.456 0.000) 4.888 2.739 ( -1.468 -1.468 0.000) 2.076 2.760 ( -7.322 -7.322 0.000) 10.355 2.951 ( 1.678 1.678 0.000) 2.372 3.087 ( -0.567 -0.567 0.000) 0.802 3.234 ( 1.647 1.647 0.000) 2.330 3.260 ( -9.366 -9.366 0.000) 13.245 3.287 ( 2.830 2.830 0.000) 4.003 3.320 ( -0.587 -0.587 0.000) 0.830 3.354 ( 1.154 1.154 0.000) 1.631 3.463 ( 2.027 2.027 0.000) 2.867 3.526 ( -1.326 -1.326 0.000) 1.875 3.581 ( -3.349 -3.349 0.000) 4.737 3.777 ( 3.775 3.775 0.000) 5.339 4.046 ( 2.451 2.451 0.000) 3.466 4.306 ( 5.282 5.282 0.000) 7.470 4.365 ( 4.192 4.192 0.000) 5.929 4.467 ( -3.921 -3.921 0.000) 5.546 5.006 ( 5.386 5.386 0.000) 7.617 5.092 ( -5.585 -5.585 0.000) 7.898 5.382 ( -0.792 -0.792 0.000) 1.120 5.464 ( -0.556 -0.556 0.000) 0.787 5.698 ( 1.752 1.752 0.000) 2.478 5.869 ( 6.942 6.942 0.000) 9.817 6.242 ( -3.413 -3.413 0.000) 4.826 6.302 ( -1.545 -1.545 0.000) 2.185 6.486 ( -5.475 -5.475 0.000) 7.742 7.074 ( 0.309 0.309 0.000) 0.437 7.242 ( -0.183 -0.183 0.000) 0.258 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 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| 0.775 ( -8.319 5.670 3.634) 10.703 0.836 ( 3.284 -5.801 0.628) 6.696 0.906 ( 7.932 -1.742 -3.783) 8.959 0.922 ( -0.438 -2.898 -3.733) 4.746 1.144 ( -1.827 0.455 3.385) 3.874 1.227 ( 2.940 -0.742 -1.277) 3.290 1.288 ( -1.109 -5.870 0.243) 5.978 1.314 ( 5.989 -2.486 1.456) 6.646 1.374 ( 2.559 -4.595 0.099) 5.260 1.447 ( 0.910 -0.862 -1.828) 2.216 1.553 ( -2.430 -1.890 0.317) 3.095 1.573 ( -3.130 -3.853 -1.593) 5.213 1.702 ( 4.983 4.392 6.376) 9.207 1.825 ( -2.974 5.365 -4.228) 7.450 2.001 ( 11.618 1.137 0.552) 11.687 2.019 ( -9.717 0.609 -0.817) 9.771 2.254 ( 3.075 -2.487 0.164) 3.958 2.273 ( -1.907 -0.426 -1.285) 2.339 2.345 ( -8.283 -0.051 1.168) 8.365 2.366 ( 3.525 1.856 -0.445) 4.008 2.693 ( 9.900 1.890 2.022) 10.279 2.741 ( -9.554 1.724 -2.006) 9.913 2.829 ( -3.322 -5.228 0.835) 6.250 2.844 ( 2.934 -5.389 -0.422) 6.150 3.241 ( -6.070 -1.289 0.700) 6.244 3.270 ( 1.737 -0.320 -1.472) 2.299 3.307 ( -2.566 -0.982 0.815) 2.865 3.326 ( 4.087 -1.179 -0.760) 4.321 3.418 ( -2.706 3.295 1.774) 4.618 3.441 ( 2.409 3.810 -0.325) 4.520 3.463 ( 1.415 0.213 0.069) 1.432 3.474 ( 1.089 1.691 -0.547) 2.085 4.116 ( -1.075 0.788 0.281) 1.362 4.119 ( 3.816 -0.222 0.078) 3.823 4.252 ( -2.959 0.813 3.685) 4.796 4.340 ( -1.043 3.811 -3.347) 5.178 4.711 ( -8.511 -5.494 0.995) 10.179 4.740 ( 8.046 -3.999 -1.414) 9.095 5.113 ( -4.943 2.991 3.510) 6.760 5.223 ( 1.270 2.057 -5.822) 6.304 5.480 ( 4.433 2.970 1.903) 5.665 5.521 ( -5.345 4.732 -1.433) 7.281 6.144 ( -6.620 -3.436 2.520) 7.873 6.172 ( 0.898 -4.132 -0.394) 4.246 6.295 ( -7.331 -4.621 4.927) 9.968 6.432 ( 15.389 -5.532 -5.798) 17.350 7.059 ( -5.853 1.777 3.758) 7.179 7.151 ( 3.067 1.763 -3.791) 5.186 ======================= Grid point 5 (5/32) ======================= q-point: ( 0.00 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 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| 0.459 ( -7.667 7.667 -2.383) 11.101 0.484 ( -4.732 4.732 -3.844) 7.718 0.804 ( -4.129 4.129 -7.069) 9.169 0.963 ( -12.422 12.422 -9.561) 20.001 1.097 ( -0.344 0.344 -5.091) 5.114 1.105 ( 2.266 -2.266 -3.928) 5.069 1.195 ( 3.348 -3.348 -0.268) 4.742 1.307 ( -0.786 0.786 -0.524) 1.228 1.315 ( -1.057 1.057 3.897) 4.174 1.508 ( -3.018 3.018 -2.030) 4.726 1.515 ( 1.277 -1.277 0.895) 2.016 1.656 ( 3.144 -3.144 -0.074) 4.447 1.728 ( 3.995 -3.995 0.301) 5.658 1.779 ( 3.740 -3.740 -0.365) 5.302 1.854 ( 0.705 -0.705 0.602) 1.165 2.047 ( -3.397 3.397 -0.352) 4.817 2.227 ( -1.299 1.299 1.236) 2.215 2.258 ( 2.775 -2.775 3.304) 5.130 2.261 ( -6.468 6.468 -0.422) 9.156 2.723 ( 4.211 -4.211 0.533) 5.979 2.726 ( 1.299 -1.299 1.174) 2.180 2.748 ( 6.446 -6.446 0.941) 9.165 2.926 ( -1.503 1.503 1.960) 2.892 3.030 ( -1.960 1.960 4.706) 5.461 3.230 ( -3.160 3.160 3.999) 5.997 3.257 ( -1.794 1.794 -0.158) 2.542 3.262 ( 9.403 -9.403 -0.164) 13.299 3.338 ( 0.290 -0.290 -0.997) 1.078 3.348 ( -0.577 0.577 0.173) 0.834 3.469 ( -2.072 2.072 -0.512) 2.974 3.543 ( 0.010 -0.010 -1.227) 1.227 3.568 ( 2.810 -2.810 0.822) 4.057 3.751 ( -7.263 7.263 2.044) 10.472 4.080 ( -2.641 2.641 -2.945) 4.757 4.250 ( -5.115 5.115 5.545) 9.115 4.369 ( -4.012 4.012 -0.327) 5.683 4.454 ( 3.430 -3.430 1.220) 5.002 4.756 ( -15.093 15.093 17.549) 27.633 5.103 ( 5.418 -5.418 -0.897) 7.715 5.306 ( -1.803 1.803 4.272) 4.975 5.383 ( 0.258 -0.258 0.211) 0.422 5.666 ( -1.386 1.386 2.681) 3.321 5.842 ( -6.544 6.544 3.361) 9.846 6.246 ( 3.352 -3.352 -0.297) 4.749 6.252 ( 1.545 -1.545 1.084) 2.440 6.594 ( -2.249 2.249 -3.811) 4.964 7.099 ( 6.187 -6.187 -1.815) 8.936 7.236 ( 1.156 -1.156 -0.511) 1.713 ======================= Grid point 6 (6/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -3.368 -3.368 0.000) 4.763 0.812 ( -7.366 -7.366 0.000) 10.418 0.898 ( 8.901 8.901 0.000) 12.587 0.988 ( -0.810 -0.810 0.000) 1.145 1.058 ( 0.859 0.859 0.000) 1.215 1.076 ( 2.422 2.422 0.000) 3.426 1.200 ( 3.092 3.092 0.000) 4.373 1.264 ( -2.682 -2.682 0.000) 3.793 1.449 ( 0.270 0.270 0.000) 0.381 1.470 ( 3.743 3.743 0.000) 5.293 1.487 ( -2.017 -2.017 0.000) 2.853 1.520 ( -5.781 -5.781 0.000) 8.176 1.631 ( -0.259 -0.259 0.000) 0.366 1.834 ( 8.823 8.823 0.000) 12.477 1.941 ( 3.385 3.385 0.000) 4.788 2.100 ( 0.069 0.069 0.000) 0.097 2.169 ( -4.077 -4.077 0.000) 5.766 2.300 ( 2.846 2.846 0.000) 4.025 2.404 ( -6.340 -6.340 0.000) 8.967 2.532 ( -9.032 -9.032 0.000) 12.773 2.589 ( 7.224 7.224 0.000) 10.216 2.632 ( -0.325 -0.325 0.000) 0.459 2.875 ( -6.984 -6.984 0.000) 9.877 3.055 ( 2.457 2.457 0.000) 3.475 3.062 ( -1.014 -1.014 0.000) 1.434 3.279 ( 0.755 0.755 0.000) 1.067 3.306 ( -0.091 -0.091 0.000) 0.129 3.307 ( -7.349 -7.349 0.000) 10.393 3.399 ( 2.073 2.073 0.000) 2.932 3.474 ( 4.384 4.384 0.000) 6.199 3.529 ( 0.242 0.242 0.000) 0.342 3.541 ( 1.448 1.448 0.000) 2.048 3.962 ( 3.348 3.348 0.000) 4.735 4.178 ( 3.577 3.577 0.000) 5.059 4.257 ( -5.532 -5.532 0.000) 7.824 4.470 ( 0.723 0.723 0.000) 1.022 4.555 ( 6.237 6.237 0.000) 8.820 4.752 ( -9.344 -9.344 0.000) 13.215 5.157 ( 1.250 1.250 0.000) 1.767 5.387 ( -3.156 -3.156 0.000) 4.463 5.437 ( 3.171 3.171 0.000) 4.485 5.774 ( 1.517 1.517 0.000) 2.145 6.103 ( -2.455 -2.455 0.000) 3.472 6.116 ( 3.356 3.356 0.000) 4.746 6.197 ( -6.702 -6.702 0.000) 9.478 6.204 ( -2.993 -2.993 0.000) 4.232 7.087 ( -0.243 -0.243 0.000) 0.344 7.224 ( -0.049 -0.049 0.000) 0.070 ======================= Grid point 7 (7/32) ======================= q-point: ( 0.00 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 4.453 -4.453 0.560) 6.322 0.754 ( -8.758 8.758 3.949) 13.000 0.843 ( 11.085 -11.085 -1.024) 15.710 1.114 ( 0.942 -0.942 -3.641) 3.876 1.159 ( -0.242 0.242 -5.250) 5.262 1.163 ( -0.880 0.880 2.597) 2.879 1.283 ( -1.600 1.600 -7.293) 7.636 1.335 ( 4.138 -4.138 0.696) 5.893 1.368 ( 2.763 -2.763 1.597) 4.222 1.411 ( 1.246 -1.246 -6.271) 6.514 1.477 ( 4.043 -4.043 1.236) 5.850 1.546 ( 1.662 -1.662 2.874) 3.713 1.802 ( -0.907 0.907 6.383) 6.511 1.854 ( -4.259 4.259 -4.849) 7.732 1.876 ( -7.198 7.198 -2.035) 10.381 2.154 ( -2.620 2.620 1.480) 3.990 2.161 ( 3.096 -3.096 0.111) 4.379 2.189 ( -1.991 1.991 -0.196) 2.822 2.329 ( 7.970 -7.970 1.487) 11.369 2.578 ( 5.319 -5.319 -0.507) 7.540 2.623 ( -3.034 3.034 -0.467) 4.316 2.652 ( -5.926 5.926 -0.494) 8.395 2.851 ( 8.044 -8.044 0.415) 11.383 2.948 ( -1.210 1.210 2.736) 3.227 3.010 ( 0.766 -0.766 0.954) 1.443 3.260 ( -0.426 0.426 0.192) 0.633 3.331 ( -2.190 2.190 -0.113) 3.100 3.335 ( 0.950 -0.950 -0.520) 1.441 3.431 ( -4.534 4.534 1.212) 6.526 3.463 ( 4.462 -4.462 -0.592) 6.338 3.526 ( 0.321 -0.321 -0.930) 1.036 3.568 ( -1.682 1.682 -0.737) 2.491 4.008 ( -3.271 3.271 -2.334) 5.181 4.191 ( 4.369 -4.369 0.089) 6.180 4.297 ( -5.278 5.278 8.997) 11.690 4.361 ( -3.378 3.378 -2.710) 5.492 4.485 ( -0.307 0.307 -0.544) 0.696 4.831 ( 7.750 -7.750 -3.067) 11.381 5.036 ( -8.243 8.243 4.192) 12.388 5.274 ( 1.188 -1.188 -1.000) 1.955 5.517 ( -5.790 5.790 -2.052) 8.442 5.618 ( -0.348 0.348 4.595) 4.621 5.955 ( -3.584 3.584 4.991) 7.114 6.136 ( 1.685 -1.685 -0.668) 2.475 6.144 ( 3.027 -3.027 0.306) 4.292 6.544 ( 11.693 -11.693 -7.079) 17.988 7.016 ( -4.473 4.473 4.833) 7.961 7.210 ( 0.957 -0.957 -2.291) 2.661 ======================= Grid point 9 (8/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.214 ( 0.000 0.000 0.000) 0.000 0.401 ( 0.000 0.000 0.000) 0.000 1.036 ( 0.000 0.000 0.000) 0.000 1.043 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.283 ( -0.000 -0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.440 ( -0.000 -0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.039 ( -0.000 -0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.429 ( -0.000 -0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 2.976 ( -0.000 -0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.097 ( 0.000 0.000 0.000) 0.000 4.314 ( -0.000 -0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 4.473 ( 0.000 0.000 0.000) 0.000 4.734 ( 0.000 0.000 0.000) 0.000 5.162 ( 0.000 0.000 0.000) 0.000 5.280 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 5.967 ( 0.000 0.000 0.000) 0.000 6.053 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.216 ( 0.000 0.000 0.000) 0.000 7.069 ( 0.000 0.000 0.000) 0.000 7.234 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 19 (9/32) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( -15.648 0.000 0.000) 15.648 0.371 ( -16.043 0.000 0.000) 16.043 0.569 ( -25.222 0.000 0.000) 25.222 0.830 ( -14.635 0.000 0.000) 14.635 1.014 ( 6.764 -0.000 -0.000) 6.764 1.098 ( 0.701 -0.000 -0.000) 0.701 1.235 ( 2.265 -0.000 -0.000) 2.265 1.295 ( -0.744 0.000 0.000) 0.744 1.373 ( -2.911 0.000 0.000) 2.911 1.449 ( -0.825 0.000 0.000) 0.825 1.527 ( 1.113 -0.000 -0.000) 1.113 1.747 ( 10.043 -0.000 -0.000) 10.043 1.767 ( 3.877 -0.000 -0.000) 3.877 1.806 ( 3.877 -0.000 -0.000) 3.877 1.910 ( 1.854 -0.000 -0.000) 1.854 1.985 ( -4.935 0.000 0.000) 4.935 2.186 ( -8.929 0.000 0.000) 8.929 2.234 ( -5.761 0.000 0.000) 5.761 2.294 ( 6.513 -0.000 -0.000) 6.513 2.714 ( 6.340 -0.000 -0.000) 6.340 2.800 ( 10.208 -0.000 -0.000) 10.208 2.803 ( -0.099 0.000 0.000) 0.099 2.997 ( -6.449 0.000 0.000) 6.449 3.078 ( 5.448 -0.000 -0.000) 5.448 3.209 ( -1.819 0.000 0.000) 1.819 3.243 ( -2.826 0.000 0.000) 2.826 3.348 ( -1.600 0.000 0.000) 1.600 3.350 ( -0.463 0.000 0.000) 0.463 3.375 ( 10.920 -0.000 -0.000) 10.920 3.413 ( -0.766 0.000 0.000) 0.766 3.528 ( -4.683 0.000 0.000) 4.683 3.621 ( 6.639 -0.000 -0.000) 6.639 3.752 ( -2.496 0.000 0.000) 2.496 4.017 ( -2.114 0.000 0.000) 2.114 4.229 ( -4.966 0.000 0.000) 4.966 4.343 ( -9.413 0.000 0.000) 9.413 4.511 ( 4.014 -0.000 -0.000) 4.014 4.880 ( -2.150 0.000 0.000) 2.150 5.196 ( 1.106 -0.000 -0.000) 1.106 5.403 ( 2.333 -0.000 -0.000) 2.333 5.426 ( 3.693 -0.000 -0.000) 3.693 5.630 ( 2.387 -0.000 -0.000) 2.387 5.831 ( -13.685 0.000 0.000) 13.685 6.308 ( 1.407 -0.000 -0.000) 1.407 6.320 ( 1.152 -0.000 -0.000) 1.152 6.545 ( 5.827 -0.000 -0.000) 5.827 7.088 ( -1.132 0.000 0.000) 1.132 7.223 ( 1.305 -0.000 -0.000) 1.305 ======================= Grid point 20 (10/32) ======================= q-point: ( 0.08 0.25 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 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| 0.358 ( 6.948 -0.000 7.940) 10.550 0.453 ( 11.098 -0.000 5.364) 12.326 0.787 ( 20.452 -0.000 13.043) 24.257 0.871 ( 13.533 -0.000 4.262) 14.188 1.070 ( -6.962 0.000 4.703) 8.402 1.155 ( -0.658 0.000 4.485) 4.533 1.230 ( -1.475 0.000 -0.205) 1.489 1.295 ( 1.041 -0.000 0.133) 1.050 1.309 ( 4.759 -0.000 -4.103) 6.283 1.459 ( 1.188 -0.000 0.890) 1.484 1.522 ( -0.756 0.000 -0.724) 1.046 1.699 ( -2.051 0.000 -2.123) 2.952 1.773 ( -3.909 0.000 -0.046) 3.909 1.832 ( -6.451 0.000 0.337) 6.460 1.886 ( -1.885 0.000 -2.163) 2.870 1.991 ( 5.643 -0.000 0.501) 5.665 2.191 ( 7.826 -0.000 0.520) 7.843 2.217 ( 5.944 -0.000 -1.752) 6.197 2.265 ( -5.378 0.000 -2.360) 5.872 2.703 ( -6.345 0.000 -0.981) 6.421 2.784 ( -9.831 0.000 -1.225) 9.907 2.797 ( -0.170 0.000 -0.494) 0.522 2.964 ( 8.428 -0.000 -12.061) 14.714 2.971 ( 6.099 -0.000 -2.042) 6.432 3.179 ( 2.685 -0.000 -4.844) 5.538 3.233 ( 1.784 -0.000 1.431) 2.287 3.346 ( -0.007 -0.000 -0.333) 0.333 3.365 ( 1.289 -0.000 1.216) 1.772 3.378 ( -10.466 0.000 0.201) 10.468 3.415 ( 0.542 -0.000 0.182) 0.572 3.528 ( 5.703 -0.000 -0.219) 5.707 3.603 ( -6.011 0.000 -1.505) 6.197 3.642 ( 16.841 -0.000 -6.618) 18.095 4.050 ( 2.322 -0.000 2.797) 3.636 4.182 ( 5.172 -0.000 -4.585) 6.911 4.342 ( 9.043 -0.000 -0.043) 9.043 4.493 ( -3.659 0.000 -1.617) 4.000 4.510 ( 21.026 -0.000 -16.497) 26.726 5.206 ( -0.719 0.000 0.900) 1.152 5.235 ( 0.286 -0.000 -3.685) 3.696 5.393 ( -1.680 0.000 -0.803) 1.862 5.625 ( -1.315 0.000 -1.613) 2.082 5.785 ( 12.185 -0.000 -3.645) 12.719 6.268 ( -1.542 0.000 -1.298) 2.015 6.317 ( -0.957 0.000 0.595) 1.127 6.519 ( 8.818 -0.000 -0.966) 8.871 7.205 ( -14.297 0.000 4.739) 15.062 7.243 ( -1.567 0.000 1.580) 2.225 ======================= Grid point 21 (11/32) ======================= q-point: ( 0.08 -0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 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| 0.709 ( 8.224 -0.000 -2.965) 8.742 0.828 ( -11.489 0.000 7.494) 13.717 0.948 ( -9.226 0.000 -1.369) 9.327 0.988 ( 8.047 -0.000 2.258) 8.358 1.139 ( 3.020 -0.000 -4.563) 5.472 1.234 ( -2.329 0.000 2.820) 3.657 1.344 ( -6.076 0.000 -5.651) 8.298 1.365 ( 1.001 -0.000 0.291) 1.043 1.446 ( -0.828 0.000 1.894) 2.068 1.452 ( -2.099 0.000 0.357) 2.129 1.569 ( 0.323 -0.000 -2.462) 2.483 1.629 ( -5.470 0.000 -3.242) 6.359 1.671 ( 2.609 -0.000 3.237) 4.158 1.727 ( 5.541 -0.000 2.882) 6.246 1.992 ( -13.066 0.000 -0.783) 13.090 2.017 ( 10.169 -0.000 1.214) 10.241 2.253 ( 2.283 -0.000 -0.423) 2.321 2.277 ( -2.619 0.000 1.595) 3.066 2.342 ( -2.705 0.000 -0.736) 2.804 2.349 ( 7.273 -0.000 -0.182) 7.275 2.684 ( -11.379 0.000 -2.163) 11.583 2.732 ( 10.881 -0.000 1.871) 11.040 2.895 ( 7.721 -0.000 -0.888) 7.772 2.911 ( -7.565 0.000 0.498) 7.581 3.244 ( 5.580 -0.000 0.025) 5.580 3.263 ( -1.173 0.000 1.785) 2.136 3.325 ( -1.171 0.000 -1.466) 1.876 3.349 ( 2.067 -0.000 0.280) 2.085 3.375 ( 2.354 -0.000 -1.056) 2.580 3.395 ( -2.170 0.000 0.629) 2.259 3.442 ( 0.221 -0.000 -1.731) 1.745 3.478 ( -4.403 0.000 1.170) 4.556 4.084 ( 4.314 -0.000 -2.262) 4.871 4.125 ( -7.894 0.000 1.085) 7.968 4.254 ( 5.669 -0.000 -1.316) 5.820 4.298 ( -0.404 0.000 2.232) 2.268 4.782 ( -5.602 0.000 -0.162) 5.604 4.786 ( 8.156 -0.000 0.169) 8.158 5.073 ( 3.926 -0.000 -3.705) 5.398 5.193 ( -2.009 0.000 6.425) 6.732 5.449 ( -3.876 0.000 -0.996) 4.001 5.469 ( 4.401 -0.000 0.541) 4.434 6.186 ( 7.267 -0.000 -3.212) 7.945 6.225 ( -0.137 0.000 0.808) 0.820 6.346 ( 6.431 -0.000 -5.266) 8.312 6.493 ( -15.912 0.000 6.228) 17.088 7.038 ( 8.378 -0.000 -3.604) 9.121 7.127 ( -4.844 0.000 3.786) 6.148 ======================= Grid point 23 (12/32) ======================= q-point: ( 0.08 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 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| 0.640 ( 9.899 0.956 0.267) 9.949 0.671 ( 11.011 1.225 -1.904) 11.242 0.961 ( -5.236 2.064 3.583) 6.672 0.995 ( 3.570 -4.447 2.308) 6.152 1.097 ( 1.441 -4.262 1.583) 4.770 1.164 ( 1.177 -3.331 4.511) 5.730 1.210 ( 4.892 1.944 4.334) 6.819 1.306 ( 0.382 -0.686 -0.529) 0.947 1.340 ( 1.057 -0.716 -0.148) 1.285 1.461 ( -3.023 -1.286 -0.389) 3.308 1.582 ( 4.429 4.840 3.888) 7.626 1.633 ( -2.611 -1.657 -1.034) 3.260 1.652 ( -2.621 -4.349 -1.187) 5.215 1.748 ( 6.388 0.238 2.656) 6.922 1.855 ( -0.044 2.223 -2.001) 2.991 2.125 ( 4.497 -0.259 0.760) 4.568 2.165 ( -3.895 1.582 -1.205) 4.373 2.271 ( 1.445 -1.716 -2.279) 3.198 2.426 ( 4.906 1.911 0.159) 5.267 2.547 ( -6.266 -1.454 -0.581) 6.459 2.555 ( -9.104 2.551 -0.204) 9.457 2.756 ( 1.603 -5.288 -0.376) 5.539 2.915 ( -5.055 1.504 -1.939) 5.619 3.030 ( -11.279 -7.252 0.171) 13.410 3.123 ( 8.019 -1.710 -2.548) 8.586 3.278 ( 1.455 -0.947 0.115) 1.740 3.282 ( 0.267 2.163 -1.519) 2.656 3.363 ( 1.264 -1.127 -0.206) 1.706 3.382 ( 2.479 2.320 -0.861) 3.502 3.472 ( -1.676 3.005 0.960) 3.572 3.490 ( -4.257 -1.364 2.928) 5.343 3.501 ( -2.796 1.402 0.033) 3.128 3.930 ( 9.317 1.148 0.431) 9.397 4.138 ( 2.066 3.162 3.145) 4.915 4.332 ( 1.986 5.371 -4.421) 7.234 4.350 ( -5.428 -2.943 -0.605) 6.204 4.523 ( 9.498 -2.669 -0.724) 9.892 4.897 ( -5.077 1.280 -2.170) 5.668 5.067 ( 4.963 -1.547 -4.363) 6.787 5.284 ( -3.589 3.103 -4.122) 6.285 5.403 ( 2.448 1.583 0.873) 3.043 5.630 ( -4.230 5.379 -2.059) 7.146 6.062 ( 12.060 -1.643 -5.413) 13.321 6.211 ( -0.782 -3.786 -1.250) 4.063 6.222 ( 0.350 -4.673 0.884) 4.768 6.507 ( -9.543 -4.529 10.494) 14.889 7.060 ( 2.122 1.352 -3.816) 4.571 7.187 ( -3.576 0.365 0.130) 3.597 ======================= Grid point 25 (13/32) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -4.959 11.000 0.000) 12.066 0.728 ( 6.326 13.371 -0.000) 14.792 0.917 ( 6.025 -7.867 -0.000) 9.909 0.962 ( -9.359 12.017 0.000) 15.232 1.090 ( 0.649 1.370 -0.000) 1.516 1.106 ( -0.761 1.490 0.000) 1.673 1.126 ( -1.620 5.032 0.000) 5.286 1.304 ( -1.033 -1.004 0.000) 1.441 1.410 ( 1.499 1.836 -0.000) 2.370 1.461 ( -1.306 -3.105 0.000) 3.369 1.487 ( 1.488 1.149 -0.000) 1.880 1.655 ( -4.287 -4.045 0.000) 5.894 1.675 ( -4.369 -3.494 0.000) 5.595 1.710 ( 2.651 10.603 -0.000) 10.929 1.875 ( 2.291 1.345 -0.000) 2.657 2.117 ( -0.849 4.709 0.000) 4.785 2.179 ( 1.438 -5.336 -0.000) 5.527 2.299 ( -0.787 1.302 0.000) 1.521 2.425 ( 2.764 7.588 -0.000) 8.075 2.552 ( 1.944 -10.410 -0.000) 10.590 2.558 ( -1.908 -8.561 0.000) 8.771 2.759 ( -5.829 1.453 0.000) 6.007 2.940 ( 1.674 -5.484 -0.000) 5.734 3.028 ( -6.817 -11.313 0.000) 13.208 3.159 ( -1.998 8.504 0.000) 8.735 3.269 ( 0.790 1.191 -0.000) 1.429 3.302 ( -0.798 0.414 0.000) 0.899 3.375 ( 0.247 3.079 0.000) 3.089 3.388 ( 2.276 0.371 -0.000) 2.306 3.434 ( -3.373 -5.213 0.000) 6.209 3.471 ( 3.701 -1.168 -0.000) 3.881 3.503 ( 1.995 -3.534 -0.000) 4.059 3.925 ( 0.614 9.042 0.000) 9.063 4.100 ( 3.242 2.143 -0.000) 3.886 4.357 ( -3.612 -6.343 0.000) 7.300 4.377 ( 5.314 1.700 -0.000) 5.579 4.535 ( -2.082 10.228 0.000) 10.438 4.911 ( -3.668 -8.686 0.000) 9.429 5.115 ( 0.905 1.705 -0.000) 1.931 5.392 ( 2.667 -5.028 -0.000) 5.691 5.393 ( 0.954 1.870 -0.000) 2.099 5.648 ( 7.143 -4.709 -0.000) 8.556 6.137 ( -2.949 16.017 0.000) 16.286 6.194 ( -5.398 -1.477 0.000) 5.596 6.270 ( -2.806 -1.280 0.000) 3.085 6.324 ( -4.400 -9.529 0.000) 10.496 7.089 ( -0.703 0.070 0.000) 0.707 7.208 ( 1.860 -2.387 -0.000) 3.027 ======================= Grid point 26 (14/32) ======================= q-point: ( 0.08 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 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| 0.564 ( -1.352 -17.091 3.166) 17.434 0.634 ( 1.666 -17.213 -2.545) 17.480 0.957 ( -9.065 9.835 4.424) 14.088 1.034 ( 6.169 5.456 -2.531) 8.616 1.156 ( 1.079 0.316 0.445) 1.209 1.162 ( 8.936 -3.388 1.470) 9.670 1.218 ( -3.714 -1.053 0.747) 3.932 1.281 ( 3.005 0.482 -4.024) 5.046 1.329 ( 1.066 -0.291 -0.899) 1.425 1.390 ( -2.265 -4.679 -3.458) 6.243 1.492 ( 2.657 -2.008 1.308) 3.578 1.515 ( -3.904 -3.536 -0.787) 5.326 1.786 ( 2.643 3.107 7.618) 8.641 1.924 ( -1.452 3.734 -4.600) 6.100 2.034 ( 8.009 1.548 0.138) 8.159 2.040 ( -7.117 1.035 -0.187) 7.194 2.172 ( 5.203 -4.051 1.802) 6.836 2.229 ( -5.062 -2.958 -2.942) 6.560 2.327 ( -9.790 -1.736 3.057) 10.402 2.392 ( 8.244 0.202 -2.261) 8.550 2.707 ( 4.742 -3.789 0.751) 6.116 2.725 ( -5.069 -3.724 -0.736) 6.333 2.802 ( 9.003 6.769 2.120) 11.462 2.849 ( -9.721 7.233 -1.775) 12.246 3.155 ( -8.373 -6.772 2.033) 10.959 3.216 ( 8.262 -6.322 -3.235) 10.895 3.297 ( -0.863 0.637 0.599) 1.228 3.305 ( 1.444 0.351 -0.113) 1.491 3.458 ( -0.372 0.677 2.295) 2.421 3.506 ( 0.308 0.956 -1.675) 1.953 3.525 ( -3.486 4.719 0.943) 5.942 3.547 ( 3.211 4.849 -0.907) 5.887 4.076 ( 5.831 -2.478 0.811) 6.387 4.103 ( -5.323 -2.271 -1.691) 6.029 4.324 ( 1.872 5.273 6.143) 8.310 4.431 ( -2.578 3.848 -2.740) 5.381 4.581 ( -7.999 -6.338 1.903) 10.382 4.657 ( 8.251 -3.036 -4.480) 9.868 5.168 ( -2.773 1.822 2.712) 4.285 5.248 ( -0.303 0.123 -4.046) 4.059 5.565 ( 4.541 4.478 3.851) 7.450 5.652 ( -6.222 6.863 -3.335) 9.845 6.070 ( -5.129 -3.036 2.848) 6.606 6.093 ( 1.074 -2.587 0.074) 2.802 6.176 ( -5.859 -5.733 2.859) 8.681 6.279 ( 12.258 -8.212 -4.819) 15.521 7.097 ( -2.609 1.450 3.625) 4.695 7.183 ( 1.216 1.087 -3.484) 3.847 ======================= Grid point 28 (15/32) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -17.744 -0.772 0.000) 17.761 0.663 ( -17.627 1.583 0.000) 17.698 0.896 ( 9.599 -9.524 -0.000) 13.522 1.096 ( 3.374 7.277 -0.000) 8.021 1.099 ( -5.629 8.118 0.000) 9.879 1.180 ( 2.737 3.650 -0.000) 4.562 1.195 ( 0.047 -3.351 -0.000) 3.351 1.280 ( 0.998 4.818 0.000) 4.920 1.427 ( -4.795 -3.247 0.000) 5.791 1.449 ( -4.271 -1.324 0.000) 4.471 1.468 ( 1.182 1.295 -0.000) 1.753 1.540 ( 1.427 2.462 -0.000) 2.846 1.644 ( 0.053 0.847 0.000) 0.849 1.981 ( 4.161 -0.287 -0.000) 4.171 2.033 ( 1.691 4.875 -0.000) 5.160 2.039 ( 0.321 -3.505 -0.000) 3.519 2.153 ( -4.774 5.414 0.000) 7.218 2.275 ( -3.159 -4.712 0.000) 5.673 2.282 ( -1.876 -11.027 -0.000) 11.186 2.417 ( 1.434 7.281 0.000) 7.421 2.698 ( -4.421 4.711 0.000) 6.460 2.735 ( -4.299 -5.847 0.000) 7.257 2.774 ( 7.379 9.280 -0.000) 11.856 2.871 ( 7.525 -10.116 -0.000) 12.608 3.132 ( -7.070 -8.633 0.000) 11.158 3.269 ( -7.657 10.471 0.000) 12.972 3.283 ( 1.508 -1.655 -0.000) 2.239 3.306 ( 0.339 1.575 -0.000) 1.611 3.425 ( 1.414 -1.175 -0.000) 1.838 3.513 ( 4.658 -3.646 -0.000) 5.915 3.525 ( 1.309 0.273 -0.000) 1.337 3.558 ( 4.870 3.064 -0.000) 5.754 4.067 ( -2.619 6.009 0.000) 6.555 4.138 ( -3.328 -5.237 0.000) 6.205 4.230 ( 5.806 0.599 -0.000) 5.837 4.457 ( 2.241 -1.622 -0.000) 2.766 4.563 ( -6.484 -7.206 0.000) 9.694 4.719 ( -0.048 7.771 0.000) 7.771 5.137 ( 2.307 -3.814 -0.000) 4.458 5.306 ( -1.436 -2.847 0.000) 3.189 5.514 ( 3.203 3.604 -0.000) 4.822 5.691 ( 8.197 -6.970 -0.000) 10.759 6.017 ( -3.844 -7.797 0.000) 8.693 6.090 ( -3.229 0.962 0.000) 3.370 6.154 ( -3.615 -1.629 0.000) 3.966 6.339 ( -8.684 13.519 0.000) 16.068 7.052 ( 1.586 -3.359 -0.000) 3.715 7.226 ( 0.842 0.497 -0.000) 0.977 ======================= Grid point 33 (16/32) ======================= q-point: ( 0.08 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 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| 0.626 ( 3.119 -4.215 0.877) 5.317 0.687 ( -7.121 -9.601 0.738) 11.976 1.024 ( -5.020 5.418 2.037) 7.662 1.094 ( 4.280 3.789 4.339) 7.177 1.130 ( -0.318 2.198 2.414) 3.280 1.181 ( -3.318 -3.217 -2.311) 5.167 1.305 ( -2.148 -1.489 6.624) 7.121 1.380 ( -1.067 -2.070 1.249) 2.643 1.403 ( -2.063 -1.709 3.609) 4.495 1.429 ( -1.130 1.560 0.311) 1.951 1.563 ( -0.733 2.792 -2.305) 3.694 1.605 ( -4.208 4.633 -1.248) 6.382 1.724 ( 6.446 -6.640 4.632) 10.349 1.769 ( 1.807 -0.190 -4.371) 4.734 1.812 ( 0.165 -4.068 1.370) 4.296 2.112 ( 1.447 -0.121 -2.404) 2.808 2.164 ( 0.628 -4.077 1.613) 4.429 2.219 ( -2.301 -0.976 -1.903) 3.142 2.435 ( -0.508 0.412 0.682) 0.945 2.525 ( 1.978 9.646 -1.418) 9.948 2.551 ( 1.970 -0.742 -0.020) 2.105 2.742 ( -4.652 -2.099 -0.808) 5.167 2.874 ( 0.678 5.075 -1.354) 5.296 3.035 ( -7.747 11.053 0.275) 13.501 3.076 ( -1.265 -7.072 -1.277) 7.297 3.222 ( 5.032 -6.012 -3.290) 8.502 3.277 ( -1.625 -0.572 -0.458) 1.783 3.356 ( 1.894 -1.889 -1.045) 2.872 3.367 ( -1.044 -0.191 0.235) 1.087 3.486 ( 4.964 1.195 0.465) 5.127 3.505 ( 1.632 1.684 0.421) 2.383 3.562 ( -3.049 4.886 2.679) 6.351 3.948 ( 3.218 -9.883 1.349) 10.481 4.183 ( 3.787 -4.476 -7.715) 9.690 4.220 ( 1.771 -0.400 3.561) 3.997 4.332 ( -0.988 2.438 -1.076) 2.842 4.514 ( -2.299 -7.878 -0.137) 8.208 4.804 ( 9.713 -9.184 -4.151) 13.997 5.021 ( -6.864 3.095 0.212) 7.533 5.270 ( 1.721 1.703 1.316) 2.756 5.424 ( 2.867 -3.481 0.836) 4.587 5.568 ( 2.953 3.243 -2.876) 5.245 5.932 ( -0.437 -10.801 -5.427) 12.095 6.194 ( -2.937 1.500 -0.415) 3.324 6.235 ( -5.198 -0.255 0.276) 5.211 6.713 ( -2.590 6.082 7.415) 9.933 6.948 ( 0.477 0.591 -5.016) 5.073 7.220 ( -0.114 2.892 1.864) 3.442 ======================= Grid point 37 (17/32) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -15.284 0.000 0.000) 15.284 0.683 ( -13.645 0.000 0.000) 13.645 0.849 ( 8.839 -0.000 -0.000) 8.839 1.007 ( -14.883 0.000 0.000) 14.883 1.077 ( 1.204 -0.000 -0.000) 1.204 1.140 ( -12.474 0.000 0.000) 12.474 1.190 ( 3.019 -0.000 -0.000) 3.019 1.318 ( -1.548 0.000 0.000) 1.548 1.402 ( 0.441 -0.000 -0.000) 0.441 1.465 ( -2.231 0.000 0.000) 2.231 1.480 ( 3.011 -0.000 -0.000) 3.011 1.691 ( -8.214 0.000 0.000) 8.214 1.692 ( 6.739 -0.000 -0.000) 6.739 1.741 ( -0.545 0.000 0.000) 0.545 1.852 ( 3.597 -0.000 -0.000) 3.597 2.121 ( -7.671 0.000 0.000) 7.671 2.164 ( 5.291 -0.000 -0.000) 5.291 2.295 ( -0.047 0.000 0.000) 0.047 2.403 ( -11.237 0.000 0.000) 11.237 2.525 ( 10.433 -0.000 -0.000) 10.433 2.563 ( 11.287 -0.000 -0.000) 11.287 2.822 ( -1.940 0.000 0.000) 1.940 2.947 ( 7.382 -0.000 -0.000) 7.382 3.109 ( 12.663 -0.000 -0.000) 12.663 3.167 ( -8.899 0.000 0.000) 8.899 3.257 ( -2.143 0.000 0.000) 2.143 3.325 ( -4.477 0.000 0.000) 4.477 3.357 ( 0.375 -0.000 -0.000) 0.375 3.375 ( -0.623 0.000 0.000) 0.623 3.428 ( -0.845 0.000 0.000) 0.845 3.472 ( 7.123 -0.000 -0.000) 7.123 3.476 ( 6.581 -0.000 -0.000) 6.581 3.920 ( -10.659 0.000 0.000) 10.659 4.062 ( -1.560 0.000 0.000) 1.560 4.315 ( -2.540 0.000 0.000) 2.540 4.397 ( 6.585 -0.000 -0.000) 6.585 4.574 ( -11.743 0.000 0.000) 11.743 4.902 ( 1.365 -0.000 -0.000) 1.365 5.144 ( 4.148 -0.000 -0.000) 4.148 5.336 ( 3.934 -0.000 -0.000) 3.934 5.388 ( -0.909 0.000 0.000) 0.909 5.560 ( 3.981 -0.000 -0.000) 3.981 6.174 ( -18.111 0.000 0.000) 18.111 6.270 ( 1.986 -0.000 -0.000) 1.986 6.298 ( 0.723 -0.000 -0.000) 0.723 6.371 ( 10.369 -0.000 -0.000) 10.369 7.121 ( -2.045 0.000 0.000) 2.045 7.160 ( 5.162 -0.000 -0.000) 5.162 ======================= Grid point 38 (18/32) ======================= q-point: ( 0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( -0.000 0.000 10.294) 10.294 0.310 ( -0.000 0.000 10.294) 10.294 0.473 ( -0.000 0.000 20.524) 20.524 0.695 ( -0.000 0.000 5.567) 5.567 0.695 ( -0.000 0.000 5.567) 5.567 1.168 ( -0.000 0.000 5.255) 5.255 1.168 ( -0.000 0.000 5.255) 5.255 1.266 ( 0.000 -0.000 -0.091) 0.091 1.284 ( 0.000 -0.000 -0.258) 0.258 1.426 ( -0.000 0.000 0.197) 0.197 1.531 ( 0.000 -0.000 -0.716) 0.716 1.531 ( 0.000 -0.000 -0.716) 0.716 1.849 ( -0.000 0.000 0.972) 0.972 1.904 ( 0.000 -0.000 -2.388) 2.388 1.904 ( 0.000 -0.000 -2.388) 2.388 1.923 ( 0.000 -0.000 -0.371) 0.371 2.096 ( -0.000 0.000 1.837) 1.837 2.116 ( 0.000 -0.000 -6.185) 6.185 2.343 ( 0.000 -0.000 -2.850) 2.850 2.343 ( 0.000 -0.000 -2.850) 2.850 2.749 ( 0.000 -0.000 -0.981) 0.981 2.820 ( 0.000 -0.000 -0.161) 0.161 2.901 ( 0.000 -0.000 -1.759) 1.759 2.901 ( 0.000 -0.000 -1.759) 1.759 3.201 ( -0.000 0.000 0.361) 0.361 3.223 ( -0.000 0.000 0.916) 0.916 3.345 ( 0.000 -0.000 -0.137) 0.137 3.348 ( -0.000 0.000 1.577) 1.577 3.348 ( -0.000 0.000 1.577) 1.577 3.408 ( -0.000 0.000 0.410) 0.410 3.408 ( -0.000 0.000 0.410) 0.410 3.510 ( -0.000 0.000 0.095) 0.095 3.680 ( 0.000 -0.000 -2.242) 2.242 4.023 ( -0.000 0.000 2.622) 2.622 4.111 ( 0.000 -0.000 -0.163) 0.163 4.232 ( -0.000 0.000 0.405) 0.405 4.232 ( -0.000 0.000 0.405) 0.405 4.533 ( 0.000 -0.000 -1.925) 1.925 5.211 ( -0.000 0.000 0.542) 0.542 5.211 ( -0.000 0.000 0.542) 0.542 5.432 ( 0.000 -0.000 -1.794) 1.794 5.632 ( 0.000 -0.000 -1.944) 1.944 5.632 ( 0.000 -0.000 -1.944) 1.944 6.328 ( -0.000 0.000 0.316) 0.316 6.328 ( -0.000 0.000 0.316) 0.316 6.340 ( -0.000 0.000 0.418) 0.418 7.257 ( -0.000 0.000 1.873) 1.873 7.440 ( -0.000 0.000 0.002) 0.002 ======================= Grid point 39 (19/32) ======================= q-point: ( 0.17 0.50 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 1.415 -0.000 4.962) 5.160 0.763 ( 11.201 -0.000 2.317) 11.438 1.036 ( -5.746 0.000 4.573) 7.343 1.079 ( -2.243 0.000 -3.165) 3.879 1.128 ( -1.662 0.000 3.138) 3.551 1.231 ( 2.053 -0.000 -1.050) 2.306 1.342 ( 1.216 0.000 5.864) 5.989 1.372 ( 4.365 -0.000 1.578) 4.642 1.445 ( -2.638 0.000 -3.514) 4.394 1.469 ( 6.352 -0.000 8.501) 10.612 1.574 ( 4.550 -0.000 2.386) 5.138 1.609 ( -3.130 0.000 -0.099) 3.131 1.670 ( -2.618 0.000 -1.726) 3.135 1.736 ( -2.555 0.000 -4.785) 5.425 1.820 ( 4.549 -0.000 1.278) 4.725 2.092 ( -1.095 0.000 -1.679) 2.005 2.157 ( 6.432 -0.000 0.788) 6.480 2.252 ( 2.295 -0.000 -1.601) 2.798 2.418 ( -2.787 0.000 0.522) 2.836 2.503 ( 3.005 -0.000 -0.799) 3.110 2.532 ( -10.920 0.000 -0.811) 10.950 2.797 ( 2.063 -0.000 -0.949) 2.271 2.889 ( -6.563 0.000 -0.350) 6.573 3.078 ( 8.286 -0.000 -1.748) 8.469 3.122 ( -8.649 0.000 -1.257) 8.740 3.159 ( 5.699 -0.000 -3.675) 6.781 3.315 ( 2.782 -0.000 0.811) 2.898 3.345 ( 0.301 -0.000 -0.603) 0.673 3.368 ( -1.924 0.000 -1.107) 2.220 3.417 ( -0.394 0.000 -0.166) 0.427 3.484 ( -3.183 0.000 0.348) 3.202 3.592 ( -3.695 0.000 3.073) 4.806 3.898 ( 13.152 -0.000 -1.107) 13.198 4.148 ( 4.779 -0.000 -5.377) 7.194 4.190 ( 1.813 -0.000 4.426) 4.783 4.350 ( -4.753 0.000 -2.108) 5.199 4.563 ( 11.401 -0.000 -0.280) 11.405 4.660 ( 14.011 -0.000 -4.372) 14.677 5.121 ( -5.731 0.000 -1.151) 5.845 5.228 ( -0.881 0.000 3.030) 3.155 5.395 ( 2.369 -0.000 0.186) 2.376 5.533 ( -3.502 0.000 -1.634) 3.864 5.940 ( 12.963 -0.000 -6.029) 14.297 6.228 ( -0.620 0.000 -0.299) 0.689 6.311 ( -0.502 0.000 0.007) 0.502 6.703 ( 4.682 -0.000 3.854) 6.064 6.966 ( -10.285 0.000 -1.500) 10.394 7.221 ( -3.754 0.000 1.759) 4.145 ======================= Grid point 44 (20/32) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( -3.567 -3.567 1.225) 5.191 0.824 ( -9.581 -9.581 0.696) 13.567 0.854 ( 10.088 10.088 -4.105) 14.846 1.023 ( 1.394 1.394 3.686) 4.180 1.086 ( 0.255 0.255 1.132) 1.188 1.113 ( 1.251 1.251 5.889) 6.149 1.234 ( 1.125 1.125 -0.595) 1.699 1.287 ( -2.489 -2.489 2.002) 4.049 1.329 ( -0.295 -0.295 -1.408) 1.468 1.441 ( -0.760 -0.760 -1.511) 1.855 1.500 ( -5.807 -5.807 -1.350) 8.323 1.596 ( -3.216 -3.216 -0.858) 4.629 1.700 ( 5.021 5.021 7.905) 10.626 1.842 ( 8.328 8.328 0.804) 11.805 1.909 ( 2.397 2.397 -2.942) 4.489 2.118 ( 0.307 0.307 1.688) 1.743 2.166 ( -3.674 -3.674 -0.234) 5.201 2.260 ( 3.095 3.095 -3.335) 5.503 2.373 ( -6.971 -6.971 -2.223) 10.106 2.553 ( -7.867 -7.867 1.499) 11.226 2.602 ( 6.808 6.808 1.042) 9.685 2.643 ( 0.833 0.833 0.591) 1.318 2.866 ( -7.223 -7.223 -0.748) 10.242 3.017 ( 1.989 1.989 -2.974) 4.094 3.040 ( -0.724 -0.724 -1.539) 1.848 3.266 ( -0.470 -0.470 -0.549) 0.863 3.319 ( -0.355 -0.355 0.857) 0.993 3.322 ( -3.191 -3.191 0.809) 4.585 3.433 ( -0.027 -0.027 2.199) 2.200 3.460 ( 4.434 4.434 -1.140) 6.373 3.519 ( -0.134 -0.134 -0.519) 0.553 3.550 ( 1.534 1.534 0.766) 2.300 3.973 ( 3.413 3.413 0.982) 4.925 4.188 ( -0.621 -0.621 0.447) 0.985 4.289 ( -0.730 -0.730 2.944) 3.120 4.474 ( 0.574 0.574 0.362) 0.889 4.482 ( 5.483 5.483 -6.448) 10.085 4.772 ( -9.060 -9.060 1.839) 12.945 5.136 ( 3.968 3.968 -2.878) 6.306 5.297 ( -1.875 -1.875 -4.385) 5.124 5.466 ( 4.216 4.216 2.169) 6.344 5.723 ( 1.070 1.070 -4.137) 4.405 6.071 ( 3.886 3.886 -4.563) 7.144 6.117 ( -2.106 -2.106 0.971) 3.132 6.151 ( -3.280 -3.280 -0.465) 4.662 6.356 ( -9.046 -9.046 8.918) 15.595 7.100 ( 1.823 1.823 -0.521) 2.630 7.183 ( -0.748 -0.748 -1.728) 2.026 ======================= Grid point 46 (21/32) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 5.159 -7.800 -0.000) 9.352 0.820 ( -9.987 4.475 0.000) 10.944 0.957 ( -8.453 -3.969 0.000) 9.338 1.009 ( 3.992 12.021 -0.000) 12.667 1.111 ( 3.405 1.711 -0.000) 3.810 1.181 ( -1.595 2.856 0.000) 3.271 1.244 ( -2.717 -1.856 0.000) 3.291 1.323 ( -5.789 10.401 0.000) 11.903 1.451 ( 0.052 1.915 0.000) 1.916 1.479 ( -2.839 -4.065 0.000) 4.958 1.501 ( 1.777 5.528 -0.000) 5.806 1.598 ( -6.884 -4.410 0.000) 8.176 1.613 ( 2.581 1.957 -0.000) 3.239 1.875 ( 5.667 -1.917 -0.000) 5.983 1.996 ( 1.304 11.920 0.000) 11.991 2.029 ( 0.270 -8.128 -0.000) 8.133 2.259 ( -4.155 8.316 0.000) 9.296 2.287 ( 1.692 -8.132 -0.000) 8.306 2.333 ( -1.575 -7.736 -0.000) 7.895 2.367 ( 2.856 0.242 -0.000) 2.866 2.667 ( 2.311 10.559 -0.000) 10.809 2.768 ( 2.090 -10.254 -0.000) 10.464 2.816 ( -5.509 -3.208 0.000) 6.375 2.849 ( -5.530 2.890 0.000) 6.239 3.237 ( -2.524 -9.112 0.000) 9.455 3.275 ( -0.975 -0.244 0.000) 1.005 3.309 ( -0.780 -1.274 0.000) 1.494 3.347 ( 1.447 5.347 -0.000) 5.539 3.381 ( 2.190 -2.315 -0.000) 3.187 3.443 ( 2.903 2.277 -0.000) 3.690 3.466 ( -0.020 2.557 0.000) 2.557 3.478 ( 3.223 1.523 -0.000) 3.565 4.111 ( 4.833 -1.893 -0.000) 5.190 4.117 ( -1.772 8.556 0.000) 8.737 4.209 ( -2.808 -7.399 0.000) 7.914 4.378 ( 4.183 -1.667 -0.000) 4.503 4.700 ( -5.898 -8.635 0.000) 10.457 4.759 ( -2.815 7.716 0.000) 8.214 5.074 ( 3.180 -5.935 -0.000) 6.733 5.308 ( 1.185 -2.010 -0.000) 2.333 5.455 ( 1.955 3.735 -0.000) 4.216 5.536 ( 5.708 -5.416 -0.000) 7.869 6.094 ( -2.832 -11.409 0.000) 11.756 6.175 ( -4.351 -0.223 0.000) 4.356 6.248 ( -4.240 -0.812 0.000) 4.317 6.503 ( -6.009 17.709 0.000) 18.701 7.013 ( 1.725 -7.470 -0.000) 7.666 7.198 ( 1.647 1.604 -0.000) 2.300 ======================= Grid point 47 (22/32) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( -0.000 -0.000 4.664) 4.664 0.371 ( -0.000 -0.000 -2.781) 2.781 1.080 ( -0.000 -0.000 3.784) 3.784 1.127 ( -0.000 -0.000 7.259) 7.259 1.138 ( 0.000 0.000 0.988) 0.988 1.172 ( -0.000 -0.000 -1.911) 1.911 1.181 ( 0.000 0.000 -4.503) 4.503 1.300 ( 0.000 0.000 0.936) 0.936 1.308 ( 0.000 0.000 0.247) 0.247 1.338 ( -0.000 -0.000 -11.007) 11.007 1.450 ( -0.000 -0.000 0.896) 0.896 1.473 ( -0.000 -0.000 -0.927) 0.927 1.821 ( -0.000 -0.000 8.434) 8.434 1.968 ( -0.000 -0.000 -4.744) 4.744 2.052 ( 0.000 0.000 0.161) 0.161 2.053 ( 0.000 0.000 0.025) 0.025 2.122 ( -0.000 -0.000 2.343) 2.343 2.190 ( -0.000 -0.000 -3.341) 3.341 2.301 ( -0.000 -0.000 3.841) 3.841 2.389 ( 0.000 0.000 -3.388) 3.388 2.667 ( -0.000 -0.000 0.909) 0.909 2.683 ( -0.000 -0.000 -0.473) 0.473 2.974 ( -0.000 -0.000 3.332) 3.332 2.987 ( 0.000 0.000 0.992) 0.992 3.014 ( 0.000 0.000 -1.171) 1.171 3.060 ( -0.000 -0.000 -3.799) 3.799 3.313 ( -0.000 -0.000 0.242) 0.242 3.313 ( 0.000 0.000 0.123) 0.123 3.464 ( -0.000 -0.000 2.163) 2.163 3.515 ( -0.000 -0.000 -1.985) 1.985 3.584 ( -0.000 -0.000 0.933) 0.933 3.606 ( -0.000 -0.000 -0.874) 0.874 4.043 ( -0.000 -0.000 0.911) 0.911 4.071 ( 0.000 0.000 -1.575) 1.575 4.425 ( 0.000 0.000 8.526) 8.526 4.471 ( -0.000 -0.000 0.049) 0.049 4.473 ( -0.000 -0.000 -0.048) 0.048 4.628 ( -0.000 -0.000 -8.397) 8.397 5.186 ( -0.000 -0.000 2.088) 2.088 5.244 ( -0.000 -0.000 -2.692) 2.692 5.625 ( -0.000 -0.000 5.235) 5.235 5.746 ( -0.000 -0.000 -4.891) 4.891 6.034 ( -0.000 -0.000 5.268) 5.268 6.076 ( -0.000 -0.000 1.573) 1.573 6.106 ( -0.000 -0.000 -0.970) 0.970 6.157 ( -0.000 -0.000 -4.862) 4.862 7.113 ( -0.000 -0.000 3.466) 3.466 7.195 ( -0.000 -0.000 -3.255) 3.255 ======================= Grid point 50 (23/32) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -5.228 5.228 0.000) 7.394 0.707 ( 6.773 -6.773 -0.000) 9.578 0.857 ( -11.361 11.361 0.000) 16.067 1.135 ( 2.071 -2.071 -0.000) 2.928 1.204 ( -3.125 3.125 0.000) 4.419 1.229 ( 0.256 -0.256 -0.000) 0.362 1.233 ( -3.500 3.500 0.000) 4.950 1.374 ( 0.501 -0.501 -0.000) 0.709 1.420 ( -7.868 7.868 0.000) 11.126 1.436 ( 0.133 -0.133 -0.000) 0.188 1.486 ( 0.106 -0.106 -0.000) 0.150 1.572 ( -1.080 1.080 0.000) 1.527 1.659 ( -0.771 0.771 0.000) 1.091 1.891 ( 5.604 -5.604 -0.000) 7.925 1.922 ( 5.018 -5.018 -0.000) 7.097 2.111 ( 4.151 -4.151 -0.000) 5.871 2.161 ( -2.697 2.697 0.000) 3.813 2.217 ( 1.252 -1.252 -0.000) 1.771 2.312 ( -8.450 8.450 0.000) 11.950 2.580 ( -3.930 3.930 0.000) 5.559 2.624 ( 0.956 -0.956 -0.000) 1.352 2.662 ( 8.616 -8.616 -0.000) 12.186 2.848 ( -8.783 8.783 0.000) 12.421 2.914 ( 1.011 -1.011 -0.000) 1.430 3.000 ( -1.131 1.131 0.000) 1.600 3.255 ( 0.592 -0.592 -0.000) 0.837 3.333 ( 6.335 -6.335 -0.000) 8.959 3.341 ( -1.243 1.243 0.000) 1.758 3.416 ( 4.584 -4.584 -0.000) 6.483 3.471 ( -7.829 7.829 0.000) 11.072 3.537 ( 0.016 -0.016 -0.000) 0.023 3.577 ( 1.748 -1.748 -0.000) 2.473 4.061 ( 1.522 -1.522 -0.000) 2.153 4.160 ( 7.231 -7.231 -0.000) 10.227 4.189 ( -5.148 5.148 0.000) 7.280 4.391 ( 3.800 -3.800 -0.000) 5.374 4.493 ( 0.222 -0.222 -0.000) 0.315 4.874 ( -6.577 6.577 0.000) 9.301 4.989 ( 9.181 -9.181 -0.000) 12.984 5.292 ( -0.612 0.612 0.000) 0.865 5.542 ( 6.492 -6.492 -0.000) 9.181 5.559 ( -0.051 0.051 0.000) 0.072 5.892 ( 3.424 -3.424 -0.000) 4.842 6.140 ( -3.095 3.095 0.000) 4.377 6.144 ( -1.544 1.544 0.000) 2.183 6.632 ( -13.329 13.329 0.000) 18.851 6.951 ( 5.880 -5.880 -0.000) 8.316 7.239 ( -0.546 0.546 0.000) 0.772 ======================= Grid point 56 (24/32) ======================= q-point: ( 0.17 0.50 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 3.163 -3.163 0.899) 4.563 0.604 ( -1.080 1.080 9.376) 9.499 1.022 ( 3.090 -3.090 11.067) 11.898 1.052 ( 6.734 -6.734 -4.233) 10.421 1.181 ( -4.230 4.230 1.199) 6.101 1.228 ( -1.805 1.805 3.165) 4.066 1.233 ( 0.229 -0.229 7.830) 7.837 1.335 ( 1.255 -1.255 1.821) 2.542 1.337 ( 3.785 -3.785 5.736) 7.846 1.470 ( -1.331 1.331 -2.507) 3.135 1.558 ( 4.256 -4.256 2.515) 6.523 1.668 ( -1.236 1.236 1.154) 2.095 1.688 ( -3.197 3.197 -3.628) 5.797 1.758 ( -2.193 2.193 -2.567) 4.026 1.815 ( -0.648 0.648 -2.880) 3.022 2.067 ( 4.502 -4.502 1.314) 6.500 2.177 ( -3.805 3.805 -3.257) 6.291 2.189 ( 1.924 -1.924 -1.938) 3.341 2.280 ( 6.331 -6.331 1.181) 9.031 2.691 ( -1.159 1.159 -1.749) 2.398 2.707 ( -4.252 4.252 -0.803) 6.067 2.725 ( -5.471 5.471 -1.062) 7.809 2.882 ( 1.166 -1.166 -1.656) 2.337 2.895 ( 14.109 -14.109 -6.460) 20.973 3.113 ( 1.206 -1.206 -4.396) 4.715 3.267 ( 0.477 -0.477 0.261) 0.723 3.268 ( -9.293 9.293 0.323) 13.146 3.327 ( 0.168 -0.168 -0.820) 0.854 3.374 ( -0.632 0.632 1.249) 1.537 3.481 ( 2.196 -2.196 0.477) 3.142 3.535 ( -0.929 0.929 -1.105) 1.716 3.588 ( 1.781 -1.781 1.574) 2.971 3.711 ( 11.509 -11.509 -1.134) 16.315 4.101 ( 1.788 -1.788 -5.561) 6.109 4.162 ( 3.019 -3.019 3.882) 5.770 4.377 ( 2.671 -2.671 0.188) 3.782 4.417 ( -1.473 1.473 -1.908) 2.825 4.524 ( 12.714 -12.714 -4.193) 18.463 5.128 ( -4.952 4.952 1.233) 7.111 5.277 ( 1.246 -1.246 0.112) 1.766 5.379 ( 0.881 -0.881 -0.108) 1.251 5.597 ( 0.552 -0.552 -2.994) 3.094 5.751 ( 5.628 -5.628 -3.850) 8.841 6.246 ( -1.754 1.754 0.012) 2.481 6.252 ( -3.262 3.262 0.243) 4.620 6.623 ( 8.056 -8.056 -0.218) 11.395 7.144 ( -10.965 10.965 2.020) 15.638 7.266 ( -1.432 1.432 1.536) 2.542 ======================= Grid point 57 (25/32) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 5.267 -0.000 -0.000) 5.267 0.931 ( -9.122 0.000 0.000) 9.122 0.960 ( -11.848 0.000 0.000) 11.848 1.035 ( 10.633 -0.000 -0.000) 10.633 1.068 ( -2.176 0.000 0.000) 2.176 1.217 ( -6.924 0.000 0.000) 6.924 1.250 ( 1.457 -0.000 -0.000) 1.457 1.404 ( -4.890 0.000 0.000) 4.890 1.454 ( -2.661 0.000 0.000) 2.661 1.488 ( -7.492 0.000 0.000) 7.492 1.538 ( 7.413 -0.000 -0.000) 7.413 1.553 ( -5.137 0.000 0.000) 5.137 1.727 ( 2.791 -0.000 -0.000) 2.791 1.760 ( 5.047 -0.000 -0.000) 5.047 1.984 ( -14.413 0.000 0.000) 14.413 2.033 ( 8.577 -0.000 -0.000) 8.577 2.252 ( 2.069 -0.000 -0.000) 2.069 2.304 ( -9.586 0.000 0.000) 9.586 2.328 ( 6.963 -0.000 -0.000) 6.963 2.343 ( 9.372 -0.000 -0.000) 9.372 2.655 ( -12.291 0.000 0.000) 12.291 2.755 ( 10.966 -0.000 -0.000) 10.966 2.882 ( 7.914 -0.000 -0.000) 7.914 2.916 ( -7.511 0.000 0.000) 7.511 3.251 ( 9.078 -0.000 -0.000) 9.078 3.301 ( -2.180 0.000 0.000) 2.180 3.315 ( -3.378 0.000 0.000) 3.378 3.316 ( 8.096 -0.000 -0.000) 8.096 3.369 ( 1.343 -0.000 -0.000) 1.343 3.405 ( -0.060 0.000 0.000) 0.060 3.417 ( -3.964 0.000 0.000) 3.964 3.490 ( -6.312 0.000 0.000) 6.312 4.054 ( 3.152 -0.000 -0.000) 3.152 4.136 ( -9.280 0.000 0.000) 9.280 4.241 ( 7.995 -0.000 -0.000) 7.995 4.327 ( 1.366 -0.000 -0.000) 1.366 4.780 ( -4.034 0.000 0.000) 4.034 4.788 ( 9.147 -0.000 -0.000) 9.147 5.033 ( 3.586 -0.000 -0.000) 3.586 5.286 ( 0.991 -0.000 -0.000) 0.991 5.436 ( -3.410 0.000 0.000) 3.410 5.472 ( 4.152 -0.000 -0.000) 4.152 6.125 ( 12.538 -0.000 -0.000) 12.538 6.233 ( 1.273 -0.000 -0.000) 1.273 6.294 ( -0.355 0.000 0.000) 0.355 6.570 ( -18.979 0.000 0.000) 18.979 6.993 ( 10.620 -0.000 -0.000) 10.620 7.175 ( -2.996 0.000 0.000) 2.996 ======================= Grid point 59 (26/32) ======================= q-point: ( 0.25 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 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| 0.538 ( 9.231 -0.000 2.061) 9.458 0.616 ( -0.203 0.000 12.574) 12.575 0.963 ( 10.180 -0.000 0.145) 10.181 1.022 ( 7.419 -0.000 8.482) 11.268 1.187 ( -5.381 0.000 4.483) 7.003 1.221 ( 0.510 0.000 3.120) 3.161 1.276 ( 6.255 -0.000 2.561) 6.759 1.304 ( 1.948 -0.000 0.575) 2.031 1.332 ( 3.216 -0.000 7.623) 8.274 1.483 ( 0.048 -0.000 -2.575) 2.575 1.494 ( 1.288 -0.000 2.756) 3.042 1.659 ( 3.387 -0.000 -1.740) 3.808 1.733 ( -3.728 0.000 -4.000) 5.468 1.805 ( -3.778 0.000 -3.217) 4.962 1.821 ( -4.399 0.000 -2.823) 5.227 2.008 ( 7.225 -0.000 0.950) 7.287 2.152 ( 9.893 -0.000 -3.663) 10.549 2.194 ( -4.298 0.000 -1.418) 4.526 2.228 ( 6.300 -0.000 0.462) 6.317 2.633 ( 31.777 -0.000 -12.471) 34.137 2.674 ( -6.316 0.000 -1.420) 6.474 2.756 ( -9.149 0.000 -1.085) 9.213 2.786 ( -0.986 0.000 -0.442) 1.081 2.926 ( 5.654 -0.000 -1.650) 5.889 3.105 ( -5.464 0.000 -1.864) 5.773 3.259 ( 1.997 -0.000 0.818) 2.158 3.339 ( -0.078 0.000 -0.254) 0.266 3.382 ( -10.393 0.000 0.138) 10.394 3.387 ( 0.002 0.000 0.559) 0.559 3.419 ( 0.122 -0.000 0.081) 0.147 3.529 ( 10.998 -0.000 0.658) 11.017 3.568 ( -4.273 0.000 -1.281) 4.461 3.581 ( 11.460 -0.000 -0.489) 11.470 4.092 ( -0.200 -0.000 -2.439) 2.447 4.128 ( 2.868 -0.000 3.714) 4.692 4.342 ( 8.323 -0.000 0.110) 8.324 4.370 ( 11.078 -0.000 -1.362) 11.161 4.444 ( -3.037 0.000 -2.550) 3.966 5.209 ( -2.174 0.000 -0.017) 2.174 5.232 ( 0.313 -0.000 1.235) 1.274 5.374 ( -0.360 0.000 -0.754) 0.836 5.579 ( -0.819 0.000 -2.037) 2.195 5.696 ( 9.418 -0.000 -3.687) 10.114 6.259 ( -2.509 0.000 0.016) 2.509 6.327 ( -0.707 0.000 0.259) 0.753 6.503 ( 9.636 -0.000 -0.529) 9.650 7.274 ( -13.883 0.000 1.925) 14.016 7.281 ( -1.951 0.000 1.586) 2.514 ======================= Grid point 69 (27/32) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -1.208 1.128 0.000) 1.653 0.693 ( -8.305 -9.561 0.000) 12.665 1.033 ( -1.763 4.027 0.000) 4.396 1.135 ( -4.441 -2.614 0.000) 5.153 1.146 ( 5.787 4.060 -0.000) 7.069 1.252 ( -1.524 7.355 0.000) 7.511 1.282 ( -2.171 0.965 0.000) 2.376 1.395 ( -0.204 -2.614 -0.000) 2.622 1.453 ( 1.774 0.751 -0.000) 1.927 1.481 ( -5.830 -5.199 0.000) 7.811 1.548 ( -3.477 6.294 0.000) 7.191 1.608 ( -1.615 4.110 0.000) 4.416 1.660 ( 1.377 0.712 -0.000) 1.551 1.793 ( 6.681 -5.203 -0.000) 8.468 1.827 ( 0.546 -7.983 -0.000) 8.002 2.077 ( 0.329 -1.806 -0.000) 1.836 2.189 ( 1.553 -5.163 -0.000) 5.392 2.195 ( -1.744 -0.113 0.000) 1.747 2.448 ( -3.527 2.897 0.000) 4.564 2.500 ( 5.206 10.029 -0.000) 11.299 2.552 ( 1.941 -3.862 -0.000) 4.323 2.731 ( -4.563 -2.500 0.000) 5.203 2.860 ( -0.347 5.787 0.000) 5.798 3.039 ( -7.728 11.181 0.000) 13.592 3.066 ( -1.227 -5.490 0.000) 5.626 3.172 ( 7.423 -11.426 -0.000) 13.625 3.270 ( -2.117 -0.137 0.000) 2.122 3.343 ( 1.740 -1.968 -0.000) 2.627 3.371 ( -0.798 0.685 0.000) 1.052 3.491 ( 5.323 1.202 -0.000) 5.457 3.511 ( 2.024 1.159 -0.000) 2.332 3.593 ( -3.638 5.364 0.000) 6.481 3.981 ( 8.189 -11.051 -0.000) 13.754 4.068 ( -1.305 -4.919 0.000) 5.089 4.274 ( -2.738 6.138 0.000) 6.721 4.309 ( 3.628 -4.526 -0.000) 5.800 4.513 ( -1.850 -7.240 0.000) 7.473 4.758 ( 9.961 -11.741 -0.000) 15.397 5.029 ( -6.314 5.298 0.000) 8.242 5.293 ( 0.900 -0.135 -0.000) 0.910 5.434 ( 3.518 -3.894 -0.000) 5.248 5.531 ( 1.696 2.820 -0.000) 3.291 5.863 ( 0.134 -9.788 -0.000) 9.789 6.189 ( -2.836 1.700 0.000) 3.306 6.238 ( -5.070 -0.019 0.000) 5.070 6.818 ( 6.241 -10.078 -0.000) 11.854 6.869 ( -8.432 16.466 0.000) 18.500 7.244 ( 0.045 2.329 0.000) 2.329 ======================= Grid point 77 (28/32) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -6.100 0.000 0.000) 6.100 0.792 ( 11.826 -0.000 -0.000) 11.826 1.020 ( 2.390 -0.000 -0.000) 2.390 1.064 ( -3.344 0.000 0.000) 3.344 1.212 ( 0.485 -0.000 -0.000) 0.485 1.267 ( -10.919 0.000 0.000) 10.919 1.314 ( -1.076 0.000 0.000) 1.076 1.400 ( 4.928 -0.000 -0.000) 4.928 1.433 ( 0.317 -0.000 -0.000) 0.317 1.598 ( -8.648 0.000 0.000) 8.648 1.599 ( 6.049 -0.000 -0.000) 6.049 1.611 ( -1.947 0.000 0.000) 1.947 1.648 ( 5.142 -0.000 -0.000) 5.142 1.656 ( -1.139 0.000 0.000) 1.139 1.830 ( 8.633 -0.000 -0.000) 8.633 2.069 ( -0.609 0.000 0.000) 0.609 2.170 ( 7.111 -0.000 -0.000) 7.111 2.230 ( 3.395 -0.000 -0.000) 3.395 2.426 ( -13.895 0.000 0.000) 13.895 2.491 ( 13.511 -0.000 -0.000) 13.511 2.523 ( -10.976 0.000 0.000) 10.976 2.784 ( 1.905 -0.000 -0.000) 1.905 2.898 ( -10.252 0.000 0.000) 10.252 3.059 ( 8.494 -0.000 -0.000) 8.494 3.061 ( 13.321 -0.000 -0.000) 13.321 3.144 ( -8.097 0.000 0.000) 8.097 3.325 ( 2.689 -0.000 -0.000) 2.689 3.337 ( -0.014 0.000 0.000) 0.014 3.352 ( -2.459 0.000 0.000) 2.459 3.414 ( -0.452 0.000 0.000) 0.452 3.489 ( -2.998 0.000 0.000) 2.998 3.631 ( -4.059 0.000 0.000) 4.059 3.880 ( 14.330 -0.000 -0.000) 14.330 4.085 ( 5.353 -0.000 -0.000) 5.353 4.266 ( 4.073 -0.000 -0.000) 4.073 4.303 ( -6.438 0.000 0.000) 6.438 4.560 ( 11.376 -0.000 -0.000) 11.376 4.617 ( 13.812 -0.000 -0.000) 13.812 5.112 ( -6.515 0.000 0.000) 6.515 5.271 ( 0.878 -0.000 -0.000) 0.878 5.397 ( 2.712 -0.000 -0.000) 2.712 5.512 ( -3.183 0.000 0.000) 3.183 5.863 ( 11.729 -0.000 -0.000) 11.729 6.225 ( -0.570 0.000 0.000) 0.570 6.310 ( -0.957 0.000 0.000) 0.957 6.735 ( 12.835 -0.000 -0.000) 12.835 6.962 ( -17.873 0.000 0.000) 17.873 7.242 ( -3.212 0.000 0.000) 3.212 ======================= Grid point 80 (29/32) ======================= q-point: ( 0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -0.000 0.000 1.758) 1.758 0.427 ( -0.000 0.000 1.758) 1.758 0.885 ( -0.000 0.000 15.711) 15.711 0.909 ( -0.000 0.000 11.748) 11.748 0.909 ( -0.000 0.000 11.748) 11.748 1.264 ( 0.000 -0.000 -0.092) 0.092 1.276 ( 0.000 -0.000 -0.372) 0.372 1.290 ( -0.000 0.000 3.224) 3.224 1.290 ( -0.000 0.000 3.224) 3.224 1.430 ( -0.000 0.000 0.085) 0.085 1.514 ( -0.000 0.000 1.043) 1.043 1.514 ( -0.000 0.000 1.043) 1.043 1.814 ( 0.000 -0.000 -6.011) 6.011 1.814 ( 0.000 -0.000 -6.011) 6.011 1.876 ( -0.000 0.000 1.277) 1.277 1.904 ( 0.000 -0.000 -2.777) 2.777 1.949 ( 0.000 -0.000 -6.307) 6.307 2.143 ( -0.000 0.000 2.021) 2.021 2.279 ( 0.000 -0.000 -2.337) 2.337 2.279 ( 0.000 -0.000 -2.337) 2.337 2.722 ( 0.000 -0.000 -1.237) 1.237 2.816 ( 0.000 -0.000 -0.171) 0.171 2.861 ( 0.000 -0.000 -1.477) 1.477 2.861 ( 0.000 -0.000 -1.477) 1.477 3.212 ( -0.000 0.000 0.523) 0.523 3.242 ( -0.000 0.000 0.603) 0.603 3.342 ( 0.000 -0.000 -0.133) 0.133 3.383 ( -0.000 0.000 1.394) 1.394 3.383 ( -0.000 0.000 1.394) 1.394 3.416 ( -0.000 0.000 0.279) 0.279 3.416 ( -0.000 0.000 0.279) 0.279 3.512 ( -0.000 0.000 0.091) 0.091 3.623 ( 0.000 -0.000 -2.404) 2.404 4.096 ( -0.000 0.000 3.476) 3.476 4.108 ( 0.000 -0.000 -0.144) 0.144 4.242 ( -0.000 0.000 0.428) 0.428 4.242 ( -0.000 0.000 0.428) 0.428 4.478 ( 0.000 -0.000 -2.722) 2.722 5.226 ( -0.000 0.000 0.696) 0.696 5.226 ( -0.000 0.000 0.696) 0.696 5.389 ( 0.000 -0.000 -1.673) 1.673 5.583 ( 0.000 -0.000 -2.066) 2.066 5.583 ( 0.000 -0.000 -2.066) 2.066 6.335 ( -0.000 0.000 0.275) 0.275 6.335 ( -0.000 0.000 0.275) 0.275 6.350 ( -0.000 0.000 0.414) 0.414 7.302 ( -0.000 0.000 1.787) 1.787 7.440 ( -0.000 0.000 0.002) 0.002 ======================= Grid point 95 (30/32) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 2.923 -2.923 -0.000) 4.134 0.766 ( -8.332 8.332 0.000) 11.783 0.945 ( 8.714 -8.714 -0.000) 12.323 1.188 ( -4.325 4.325 0.000) 6.117 1.229 ( -0.434 0.434 0.000) 0.614 1.241 ( 3.443 -3.443 -0.000) 4.870 1.307 ( -0.230 0.230 0.000) 0.325 1.333 ( 0.685 -0.685 -0.000) 0.968 1.432 ( 2.151 -2.151 -0.000) 3.043 1.488 ( -3.888 3.888 0.000) 5.498 1.594 ( 6.183 -6.183 -0.000) 8.744 1.604 ( -0.563 0.563 0.000) 0.796 1.701 ( -2.838 2.838 0.000) 4.013 1.723 ( 1.517 -1.517 -0.000) 2.146 1.740 ( -0.803 0.803 0.000) 1.135 2.086 ( 5.076 -5.076 -0.000) 7.179 2.138 ( -4.674 4.674 0.000) 6.610 2.163 ( 2.581 -2.581 -0.000) 3.650 2.297 ( 6.125 -6.125 -0.000) 8.662 2.667 ( -1.240 1.240 0.000) 1.754 2.695 ( 1.019 -1.019 -0.000) 1.441 2.709 ( -6.980 6.980 0.000) 9.871 2.815 ( 18.081 -18.081 -0.000) 25.571 2.862 ( 0.992 -0.992 -0.000) 1.402 3.064 ( -2.318 2.318 0.000) 3.278 3.269 ( 0.021 -0.021 -0.000) 0.030 3.273 ( -9.462 9.462 0.000) 13.382 3.316 ( 0.141 -0.141 -0.000) 0.200 3.389 ( -0.741 0.741 0.000) 1.048 3.487 ( 2.274 -2.274 -0.000) 3.216 3.521 ( 0.113 -0.113 -0.000) 0.159 3.607 ( 2.633 -2.633 -0.000) 3.724 3.701 ( 12.007 -12.007 -0.000) 16.980 4.041 ( -1.608 1.608 0.000) 2.274 4.217 ( 3.517 -3.517 -0.000) 4.974 4.372 ( -3.145 3.145 0.000) 4.448 4.393 ( 4.336 -4.336 -0.000) 6.132 4.486 ( 10.916 -10.916 -0.000) 15.438 5.145 ( -4.615 4.615 0.000) 6.526 5.281 ( 1.266 -1.266 -0.000) 1.790 5.378 ( 1.460 -1.460 -0.000) 2.065 5.559 ( 0.041 -0.041 -0.000) 0.059 5.704 ( 5.046 -5.046 -0.000) 7.136 6.246 ( -1.898 1.898 0.000) 2.684 6.255 ( -3.230 3.230 0.000) 4.568 6.616 ( 8.562 -8.562 -0.000) 12.108 7.170 ( -11.156 11.156 0.000) 15.777 7.285 ( -1.422 1.422 0.000) 2.011 ======================= Grid point 99 (31/32) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 9.581 -0.000 -0.000) 9.581 0.818 ( 15.146 -0.000 -0.000) 15.146 0.895 ( -11.920 0.000 0.000) 11.920 1.168 ( -6.063 0.000 0.000) 6.063 1.215 ( 8.740 -0.000 -0.000) 8.740 1.239 ( -1.918 0.000 0.000) 1.918 1.304 ( 2.497 -0.000 -0.000) 2.497 1.381 ( 7.197 -0.000 -0.000) 7.197 1.419 ( 9.393 -0.000 -0.000) 9.393 1.446 ( -1.971 0.000 0.000) 1.971 1.591 ( -1.974 0.000 0.000) 1.974 1.617 ( -0.625 0.000 0.000) 0.625 1.671 ( 0.482 -0.000 -0.000) 0.482 1.700 ( 4.256 -0.000 -0.000) 4.256 1.794 ( -8.909 0.000 0.000) 8.909 2.022 ( 7.871 -0.000 -0.000) 7.871 2.099 ( 14.821 -0.000 -0.000) 14.821 2.172 ( -6.538 0.000 0.000) 6.538 2.241 ( 8.089 -0.000 -0.000) 8.089 2.495 ( 30.362 -0.000 -0.000) 30.362 2.655 ( -6.451 0.000 0.000) 6.451 2.743 ( -8.859 0.000 0.000) 8.859 2.780 ( -1.473 0.000 0.000) 1.473 2.907 ( 5.554 -0.000 -0.000) 5.554 3.085 ( -8.035 0.000 0.000) 8.035 3.269 ( 2.085 -0.000 -0.000) 2.085 3.336 ( 0.005 -0.000 -0.000) 0.005 3.383 ( -10.456 0.000 0.000) 10.456 3.391 ( -1.061 0.000 0.000) 1.061 3.419 ( -0.033 0.000 0.000) 0.033 3.541 ( 13.083 -0.000 -0.000) 13.083 3.554 ( -3.083 0.000 0.000) 3.083 3.577 ( 8.256 -0.000 -0.000) 8.256 4.068 ( -2.529 0.000 0.000) 2.529 4.179 ( 3.414 -0.000 -0.000) 3.414 4.346 ( 8.257 -0.000 -0.000) 8.257 4.360 ( 9.517 -0.000 -0.000) 9.517 4.405 ( -3.269 0.000 0.000) 3.269 5.211 ( -2.670 0.000 0.000) 2.670 5.248 ( 1.048 -0.000 -0.000) 1.048 5.365 ( 0.306 -0.000 -0.000) 0.306 5.553 ( -0.757 0.000 0.000) 0.757 5.650 ( 7.947 -0.000 -0.000) 7.947 6.260 ( -2.818 0.000 0.000) 2.818 6.329 ( -0.782 0.000 0.000) 0.782 6.497 ( 9.132 -0.000 -0.000) 9.132 7.296 ( -12.684 0.000 0.000) 12.684 7.301 ( -2.083 0.000 0.000) 2.083 ======================= Grid point 121 (32/32) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( -0.000 0.000 0.000) 0.000 0.441 ( -0.000 0.000 0.000) 0.000 1.088 ( -0.000 0.000 0.000) 0.000 1.096 ( -0.000 0.000 0.000) 0.000 1.096 ( -0.000 0.000 0.000) 0.000 1.263 ( -0.000 0.000 0.000) 0.000 1.263 ( -0.000 0.000 0.000) 0.000 1.263 ( -0.000 0.000 0.000) 0.000 1.271 ( -0.000 0.000 0.000) 0.000 1.431 ( -0.000 0.000 0.000) 0.000 1.629 ( -0.000 0.000 0.000) 0.000 1.629 ( -0.000 0.000 0.000) 0.000 1.659 ( 0.000 -0.000 -0.000) 0.000 1.659 ( 0.000 -0.000 -0.000) 0.000 1.806 ( -0.000 0.000 0.000) 0.000 1.893 ( -0.000 0.000 0.000) 0.000 1.917 ( -0.000 0.000 0.000) 0.000 2.168 ( -0.000 0.000 0.000) 0.000 2.253 ( -0.000 0.000 0.000) 0.000 2.253 ( -0.000 0.000 0.000) 0.000 2.706 ( -0.000 0.000 0.000) 0.000 2.814 ( -0.000 0.000 0.000) 0.000 2.844 ( -0.000 0.000 0.000) 0.000 2.844 ( -0.000 0.000 0.000) 0.000 3.219 ( -0.000 0.000 0.000) 0.000 3.248 ( -0.000 0.000 0.000) 0.000 3.341 ( -0.000 0.000 0.000) 0.000 3.401 ( -0.000 0.000 0.000) 0.000 3.401 ( -0.000 0.000 0.000) 0.000 3.419 ( -0.000 0.000 0.000) 0.000 3.419 ( -0.000 0.000 0.000) 0.000 3.513 ( -0.000 0.000 0.000) 0.000 3.593 ( -0.000 0.000 0.000) 0.000 4.106 ( -0.000 0.000 0.000) 0.000 4.144 ( -0.000 0.000 0.000) 0.000 4.247 ( -0.000 0.000 0.000) 0.000 4.247 ( -0.000 0.000 0.000) 0.000 4.440 ( -0.000 0.000 0.000) 0.000 5.236 ( -0.000 0.000 0.000) 0.000 5.236 ( -0.000 0.000 0.000) 0.000 5.369 ( -0.000 0.000 0.000) 0.000 5.557 ( -0.000 0.000 0.000) 0.000 5.557 ( -0.000 0.000 0.000) 0.000 6.338 ( -0.000 0.000 0.000) 0.000 6.338 ( -0.000 0.000 0.000) 0.000 6.355 ( -0.000 0.000 0.000) 0.000 7.323 ( -0.000 0.000 0.000) 0.000 7.440 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10368 10.0 8.317 8.317 2.508 0.000 -0.000 0.000 3/10368 20.0 2.685 2.685 1.157 0.000 -0.000 0.000 3/10368 30.0 1.572 1.572 0.731 0.000 -0.000 0.000 3/10368 40.0 1.133 1.133 0.527 0.000 -0.000 0.000 3/10368 50.0 0.902 0.902 0.413 0.000 -0.000 0.000 3/10368 60.0 0.758 0.758 0.341 0.000 -0.000 0.000 3/10368 70.0 0.658 0.658 0.292 0.000 -0.000 0.000 3/10368 80.0 0.584 0.584 0.256 0.000 -0.000 0.000 3/10368 90.0 0.526 0.526 0.229 0.000 -0.000 0.000 3/10368 100.0 0.479 0.479 0.207 0.000 -0.000 0.000 3/10368 110.0 0.440 0.440 0.189 0.000 -0.000 0.000 3/10368 120.0 0.407 0.407 0.174 0.000 -0.000 0.000 3/10368 130.0 0.379 0.379 0.161 0.000 -0.000 0.000 3/10368 140.0 0.354 0.354 0.150 0.000 -0.000 0.000 3/10368 150.0 0.332 0.332 0.140 0.000 -0.000 0.000 3/10368 160.0 0.313 0.313 0.132 0.000 -0.000 0.000 3/10368 170.0 0.296 0.296 0.124 0.000 -0.000 0.000 3/10368 180.0 0.280 0.280 0.118 0.000 -0.000 0.000 3/10368 190.0 0.267 0.267 0.112 0.000 -0.000 0.000 3/10368 200.0 0.254 0.254 0.106 0.000 -0.000 0.000 3/10368 210.0 0.242 0.242 0.101 0.000 -0.000 0.000 3/10368 220.0 0.232 0.232 0.097 0.000 -0.000 0.000 3/10368 230.0 0.222 0.222 0.093 0.000 -0.000 0.000 3/10368 240.0 0.213 0.213 0.089 0.000 -0.000 0.000 3/10368 250.0 0.205 0.205 0.085 0.000 -0.000 0.000 3/10368 260.0 0.198 0.198 0.082 0.000 -0.000 0.000 3/10368 270.0 0.191 0.191 0.079 0.000 -0.000 0.000 3/10368 280.0 0.184 0.184 0.077 0.000 -0.000 0.000 3/10368 290.0 0.178 0.178 0.074 0.000 -0.000 0.000 3/10368 300.0 0.172 0.172 0.071 0.000 -0.000 0.000 3/10368 310.0 0.167 0.167 0.069 0.000 -0.000 0.000 3/10368 320.0 0.162 0.162 0.067 0.000 -0.000 0.000 3/10368 330.0 0.157 0.157 0.065 0.000 -0.000 0.000 3/10368 340.0 0.152 0.152 0.063 0.000 -0.000 0.000 3/10368 350.0 0.148 0.148 0.061 0.000 -0.000 0.000 3/10368 360.0 0.144 0.144 0.060 0.000 -0.000 0.000 3/10368 370.0 0.140 0.140 0.058 0.000 -0.000 0.000 3/10368 380.0 0.137 0.137 0.057 0.000 -0.000 0.000 3/10368 390.0 0.133 0.133 0.055 0.000 -0.000 0.000 3/10368 400.0 0.130 0.130 0.054 0.000 -0.000 0.000 3/10368 410.0 0.127 0.127 0.053 0.000 -0.000 0.000 3/10368 420.0 0.124 0.124 0.051 0.000 -0.000 0.000 3/10368 430.0 0.121 0.121 0.050 0.000 -0.000 0.000 3/10368 440.0 0.118 0.118 0.049 0.000 -0.000 0.000 3/10368 450.0 0.116 0.116 0.048 0.000 -0.000 0.000 3/10368 460.0 0.113 0.113 0.047 0.000 -0.000 0.000 3/10368 470.0 0.111 0.111 0.046 0.000 -0.000 0.000 3/10368 480.0 0.109 0.109 0.045 0.000 -0.000 0.000 3/10368 490.0 0.106 0.106 0.044 0.000 -0.000 0.000 3/10368 500.0 0.104 0.104 0.043 0.000 -0.000 0.000 3/10368 510.0 0.102 0.102 0.042 0.000 -0.000 0.000 3/10368 520.0 0.100 0.100 0.042 0.000 -0.000 0.000 3/10368 530.0 0.099 0.099 0.041 0.000 -0.000 0.000 3/10368 540.0 0.097 0.097 0.040 0.000 -0.000 0.000 3/10368 550.0 0.095 0.095 0.039 0.000 -0.000 0.000 3/10368 560.0 0.093 0.093 0.039 0.000 -0.000 0.000 3/10368 570.0 0.092 0.092 0.038 0.000 -0.000 0.000 3/10368 580.0 0.090 0.090 0.037 0.000 -0.000 0.000 3/10368 590.0 0.089 0.089 0.037 0.000 -0.000 0.000 3/10368 600.0 0.087 0.087 0.036 0.000 -0.000 0.000 3/10368 610.0 0.086 0.086 0.035 0.000 -0.000 0.000 3/10368 620.0 0.084 0.084 0.035 0.000 -0.000 0.000 3/10368 630.0 0.083 0.083 0.034 0.000 -0.000 0.000 3/10368 640.0 0.082 0.082 0.034 0.000 -0.000 0.000 3/10368 650.0 0.080 0.080 0.033 0.000 -0.000 0.000 3/10368 660.0 0.079 0.079 0.033 0.000 -0.000 0.000 3/10368 670.0 0.078 0.078 0.032 0.000 -0.000 0.000 3/10368 680.0 0.077 0.077 0.032 0.000 -0.000 0.000 3/10368 690.0 0.076 0.076 0.031 0.000 -0.000 0.000 3/10368 700.0 0.075 0.075 0.031 0.000 -0.000 0.000 3/10368 710.0 0.074 0.074 0.030 0.000 -0.000 0.000 3/10368 720.0 0.073 0.073 0.030 0.000 -0.000 0.000 3/10368 730.0 0.072 0.072 0.030 0.000 -0.000 0.000 3/10368 740.0 0.071 0.071 0.029 0.000 -0.000 0.000 3/10368 750.0 0.070 0.070 0.029 0.000 -0.000 0.000 3/10368 760.0 0.069 0.069 0.028 0.000 -0.000 0.000 3/10368 770.0 0.068 0.068 0.028 0.000 -0.000 0.000 3/10368 780.0 0.067 0.067 0.028 0.000 -0.000 0.000 3/10368 790.0 0.066 0.066 0.027 0.000 -0.000 0.000 3/10368 800.0 0.065 0.065 0.027 0.000 -0.000 0.000 3/10368 810.0 0.065 0.065 0.027 0.000 -0.000 0.000 3/10368 820.0 0.064 0.064 0.026 0.000 -0.000 0.000 3/10368 830.0 0.063 0.063 0.026 0.000 -0.000 0.000 3/10368 840.0 0.062 0.062 0.026 0.000 -0.000 0.000 3/10368 850.0 0.062 0.062 0.025 0.000 -0.000 0.000 3/10368 860.0 0.061 0.061 0.025 0.000 -0.000 0.000 3/10368 870.0 0.060 0.060 0.025 0.000 -0.000 0.000 3/10368 880.0 0.060 0.060 0.025 0.000 -0.000 0.000 3/10368 890.0 0.059 0.059 0.024 0.000 -0.000 0.000 3/10368 900.0 0.058 0.058 0.024 0.000 -0.000 0.000 3/10368 910.0 0.058 0.058 0.024 0.000 -0.000 0.000 3/10368 920.0 0.057 0.057 0.024 0.000 -0.000 0.000 3/10368 930.0 0.056 0.056 0.023 0.000 -0.000 0.000 3/10368 940.0 0.056 0.056 0.023 0.000 -0.000 0.000 3/10368 950.0 0.055 0.055 0.023 0.000 -0.000 0.000 3/10368 960.0 0.055 0.055 0.023 0.000 -0.000 0.000 3/10368 970.0 0.054 0.054 0.022 0.000 -0.000 0.000 3/10368 980.0 0.054 0.054 0.022 0.000 -0.000 0.000 3/10368 990.0 0.053 0.053 0.022 0.000 -0.000 0.000 3/10368 1000.0 0.052 0.052 0.022 0.000 -0.000 0.000 3/10368 Thermal conductivity related properties were written into "kappa-m3612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:39:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|