----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:59:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.273399005000000 5.273399005000000 b 5.273399005000000 0.000000000000000 5.273399005000000 c 5.273399005000000 5.273399005000000 0.000000000000000 Atomic positions (fractional): *1 O 0.19541917478703 0.19541917478703 0.80458082521297 15.999 2 O 0.44541917478703 0.44541917478703 0.05458082521297 15.999 3 O 0.19541917478703 0.80458082521297 0.80458082521297 15.999 4 O 0.80458082521296 0.19541917478704 0.80458082521296 15.999 5 O 0.19541917478703 0.80458082521297 0.19541917478703 15.999 6 O 0.80458082521297 0.19541917478703 0.19541917478703 15.999 7 O 0.05458082521296 0.44541917478704 0.44541917478704 15.999 8 O 0.44541917478703 0.05458082521297 0.05458082521297 15.999 9 O 0.80458082521297 0.80458082521297 0.19541917478703 15.999 10 O 0.05458082521297 0.44541917478703 0.05458082521297 15.999 11 O 0.44541917478703 0.05458082521297 0.44541917478703 15.999 12 O 0.05458082521297 0.05458082521297 0.44541917478703 15.999 *13 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 14 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 15 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 16 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 *17 Sb 0.12500000000000 0.12500000000000 0.62500000000000 121.760 18 Sb 0.62500000000000 0.12500000000000 0.12500000000000 121.760 19 Sb 0.12500000000000 0.12500000000000 0.12500000000000 121.760 20 Sb 0.12500000000000 0.62500000000000 0.12500000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.546798010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.546798010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.546798010000000 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.69541917478703 15.999 > 1 2 O 0.25000000000000 0.75000000000000 0.94541917478703 15.999 > 2 3 O 0.80458082521297 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.50000000000000 0.30458082521296 0.00000000000000 15.999 > 4 5 O 0.50000000000000 0.69541917478703 0.00000000000000 15.999 > 5 6 O 0.19541917478703 0.00000000000000 0.00000000000000 15.999 > 6 7 O 0.44541917478704 0.75000000000000 0.75000000000000 15.999 > 7 8 O 0.05458082521296 0.75000000000000 0.75000000000000 15.999 > 8 9 O 0.00000000000000 0.00000000000000 0.80458082521297 15.999 > 9 10 O 0.25000000000000 0.55458082521297 0.75000000000000 15.999 > 10 11 O 0.25000000000000 0.94541917478703 0.75000000000000 15.999 > 11 12 O 0.25000000000000 0.75000000000000 0.55458082521297 15.999 > 12 13 O 0.50000000000000 0.50000000000000 0.19541917478703 15.999 > 1 14 O 0.25000000000000 0.25000000000000 0.44541917478704 15.999 > 2 15 O 0.80458082521297 0.50000000000000 0.50000000000000 15.999 > 3 16 O 0.50000000000000 0.80458082521297 0.50000000000000 15.999 > 4 17 O 0.50000000000000 0.19541917478703 0.50000000000000 15.999 > 5 18 O 0.19541917478703 0.50000000000000 0.50000000000000 15.999 > 6 19 O 0.44541917478704 0.25000000000000 0.25000000000000 15.999 > 7 20 O 0.05458082521296 0.25000000000000 0.25000000000000 15.999 > 8 21 O 0.00000000000000 0.50000000000000 0.30458082521296 15.999 > 9 22 O 0.25000000000000 0.05458082521296 0.25000000000000 15.999 > 10 23 O 0.25000000000000 0.44541917478704 0.25000000000000 15.999 > 11 24 O 0.25000000000000 0.25000000000000 0.05458082521296 15.999 > 12 25 O 0.00000000000000 0.00000000000000 0.19541917478703 15.999 > 1 26 O 0.75000000000000 0.75000000000000 0.44541917478704 15.999 > 2 27 O 0.30458082521296 0.00000000000000 0.50000000000000 15.999 > 3 28 O 0.00000000000000 0.30458082521296 0.50000000000000 15.999 > 4 29 O 0.00000000000000 0.69541917478703 0.50000000000000 15.999 > 5 30 O 0.69541917478703 0.00000000000000 0.50000000000000 15.999 > 6 31 O 0.94541917478703 0.75000000000000 0.25000000000000 15.999 > 7 32 O 0.55458082521297 0.75000000000000 0.25000000000000 15.999 > 8 33 O 0.50000000000000 0.00000000000000 0.30458082521296 15.999 > 9 34 O 0.75000000000000 0.55458082521297 0.25000000000000 15.999 > 10 35 O 0.75000000000000 0.94541917478703 0.25000000000000 15.999 > 11 36 O 0.75000000000000 0.75000000000000 0.05458082521296 15.999 > 12 37 O 0.00000000000000 0.50000000000000 0.69541917478703 15.999 > 1 38 O 0.75000000000000 0.25000000000000 0.94541917478703 15.999 > 2 39 O 0.30458082521296 0.50000000000000 0.00000000000000 15.999 > 3 40 O 0.00000000000000 0.80458082521297 0.00000000000000 15.999 > 4 41 O 0.00000000000000 0.19541917478703 0.00000000000000 15.999 > 5 42 O 0.69541917478703 0.50000000000000 0.00000000000000 15.999 > 6 43 O 0.94541917478703 0.25000000000000 0.75000000000000 15.999 > 7 44 O 0.55458082521297 0.25000000000000 0.75000000000000 15.999 > 8 45 O 0.50000000000000 0.50000000000000 0.80458082521297 15.999 > 9 46 O 0.75000000000000 0.05458082521296 0.75000000000000 15.999 > 10 47 O 0.75000000000000 0.44541917478704 0.75000000000000 15.999 > 11 48 O 0.75000000000000 0.25000000000000 0.55458082521297 15.999 > 12 *49 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 13 50 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 14 51 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 15 52 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 16 53 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 13 54 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 14 55 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 15 56 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 16 57 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 13 58 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 14 59 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 15 60 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 16 61 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 13 62 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 14 63 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 15 64 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 16 *65 Sb 0.37500000000000 0.87500000000000 0.62500000000000 121.760 > 17 66 Sb 0.12500000000000 0.87500000000000 0.87500000000000 121.760 > 18 67 Sb 0.12500000000000 0.62500000000000 0.62500000000000 121.760 > 19 68 Sb 0.37500000000000 0.62500000000000 0.87500000000000 121.760 > 20 69 Sb 0.37500000000000 0.37500000000000 0.12500000000000 121.760 > 17 70 Sb 0.12500000000000 0.37500000000000 0.37500000000000 121.760 > 18 71 Sb 0.12500000000000 0.12500000000000 0.12500000000000 121.760 > 19 72 Sb 0.37500000000000 0.12500000000000 0.37500000000000 121.760 > 20 73 Sb 0.87500000000000 0.87500000000000 0.12500000000000 121.760 > 17 74 Sb 0.62500000000000 0.87500000000000 0.37500000000000 121.760 > 18 75 Sb 0.62500000000000 0.62500000000000 0.12500000000000 121.760 > 19 76 Sb 0.87500000000000 0.62500000000000 0.37500000000000 121.760 > 20 77 Sb 0.87500000000000 0.37500000000000 0.62500000000000 121.760 > 17 78 Sb 0.62500000000000 0.37500000000000 0.87500000000000 121.760 > 18 79 Sb 0.62500000000000 0.12500000000000 0.62500000000000 121.760 > 19 80 Sb 0.87500000000000 0.12500000000000 0.87500000000000 121.760 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.546798010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.546798010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.546798010000000 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.69541917478703 15.999 > 1 2 O 0.25000000000000 0.75000000000000 0.94541917478703 15.999 > 2 3 O 0.80458082521297 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.50000000000000 0.30458082521296 0.00000000000000 15.999 > 4 5 O 0.50000000000000 0.69541917478703 0.00000000000000 15.999 > 5 6 O 0.19541917478703 0.00000000000000 0.00000000000000 15.999 > 6 7 O 0.44541917478704 0.75000000000000 0.75000000000000 15.999 > 7 8 O 0.05458082521296 0.75000000000000 0.75000000000000 15.999 > 8 9 O 0.00000000000000 0.00000000000000 0.80458082521297 15.999 > 9 10 O 0.25000000000000 0.55458082521297 0.75000000000000 15.999 > 10 11 O 0.25000000000000 0.94541917478703 0.75000000000000 15.999 > 11 12 O 0.25000000000000 0.75000000000000 0.55458082521297 15.999 > 12 13 O 0.50000000000000 0.50000000000000 0.19541917478703 15.999 > 1 14 O 0.25000000000000 0.25000000000000 0.44541917478704 15.999 > 2 15 O 0.80458082521297 0.50000000000000 0.50000000000000 15.999 > 3 16 O 0.50000000000000 0.80458082521297 0.50000000000000 15.999 > 4 17 O 0.50000000000000 0.19541917478703 0.50000000000000 15.999 > 5 18 O 0.19541917478703 0.50000000000000 0.50000000000000 15.999 > 6 19 O 0.44541917478704 0.25000000000000 0.25000000000000 15.999 > 7 20 O 0.05458082521296 0.25000000000000 0.25000000000000 15.999 > 8 21 O 0.00000000000000 0.50000000000000 0.30458082521296 15.999 > 9 22 O 0.25000000000000 0.05458082521296 0.25000000000000 15.999 > 10 23 O 0.25000000000000 0.44541917478704 0.25000000000000 15.999 > 11 24 O 0.25000000000000 0.25000000000000 0.05458082521296 15.999 > 12 25 O 0.00000000000000 0.00000000000000 0.19541917478703 15.999 > 1 26 O 0.75000000000000 0.75000000000000 0.44541917478704 15.999 > 2 27 O 0.30458082521296 0.00000000000000 0.50000000000000 15.999 > 3 28 O 0.00000000000000 0.30458082521296 0.50000000000000 15.999 > 4 29 O 0.00000000000000 0.69541917478703 0.50000000000000 15.999 > 5 30 O 0.69541917478703 0.00000000000000 0.50000000000000 15.999 > 6 31 O 0.94541917478703 0.75000000000000 0.25000000000000 15.999 > 7 32 O 0.55458082521297 0.75000000000000 0.25000000000000 15.999 > 8 33 O 0.50000000000000 0.00000000000000 0.30458082521296 15.999 > 9 34 O 0.75000000000000 0.55458082521297 0.25000000000000 15.999 > 10 35 O 0.75000000000000 0.94541917478703 0.25000000000000 15.999 > 11 36 O 0.75000000000000 0.75000000000000 0.05458082521296 15.999 > 12 37 O 0.00000000000000 0.50000000000000 0.69541917478703 15.999 > 1 38 O 0.75000000000000 0.25000000000000 0.94541917478703 15.999 > 2 39 O 0.30458082521296 0.50000000000000 0.00000000000000 15.999 > 3 40 O 0.00000000000000 0.80458082521297 0.00000000000000 15.999 > 4 41 O 0.00000000000000 0.19541917478703 0.00000000000000 15.999 > 5 42 O 0.69541917478703 0.50000000000000 0.00000000000000 15.999 > 6 43 O 0.94541917478703 0.25000000000000 0.75000000000000 15.999 > 7 44 O 0.55458082521297 0.25000000000000 0.75000000000000 15.999 > 8 45 O 0.50000000000000 0.50000000000000 0.80458082521297 15.999 > 9 46 O 0.75000000000000 0.05458082521296 0.75000000000000 15.999 > 10 47 O 0.75000000000000 0.44541917478704 0.75000000000000 15.999 > 11 48 O 0.75000000000000 0.25000000000000 0.55458082521297 15.999 > 12 *49 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 13 50 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 14 51 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 15 52 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 16 53 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 13 54 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 14 55 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 15 56 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 16 57 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 13 58 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 14 59 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 15 60 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 16 61 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 13 62 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 14 63 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 15 64 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 16 *65 Sb 0.37500000000000 0.87500000000000 0.62500000000000 121.760 > 17 66 Sb 0.12500000000000 0.87500000000000 0.87500000000000 121.760 > 18 67 Sb 0.12500000000000 0.62500000000000 0.62500000000000 121.760 > 19 68 Sb 0.37500000000000 0.62500000000000 0.87500000000000 121.760 > 20 69 Sb 0.37500000000000 0.37500000000000 0.12500000000000 121.760 > 17 70 Sb 0.12500000000000 0.37500000000000 0.37500000000000 121.760 > 18 71 Sb 0.12500000000000 0.12500000000000 0.12500000000000 121.760 > 19 72 Sb 0.37500000000000 0.12500000000000 0.37500000000000 121.760 > 20 73 Sb 0.87500000000000 0.87500000000000 0.12500000000000 121.760 > 17 74 Sb 0.62500000000000 0.87500000000000 0.37500000000000 121.760 > 18 75 Sb 0.62500000000000 0.62500000000000 0.12500000000000 121.760 > 19 76 Sb 0.87500000000000 0.62500000000000 0.37500000000000 121.760 > 20 77 Sb 0.87500000000000 0.37500000000000 0.62500000000000 121.760 > 17 78 Sb 0.62500000000000 0.37500000000000 0.87500000000000 121.760 > 18 79 Sb 0.62500000000000 0.12500000000000 0.62500000000000 121.760 > 19 80 Sb 0.87500000000000 0.12500000000000 0.87500000000000 121.760 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7316438 0.0000000 0.0000000 0.0000000 3.7316438 0.0000000 0.0000000 0.0000000 3.7316438 -------------------------- Born effective charges -------------------------- 1 O -2.2222292 -0.9841203 0.0000000 -0.9841203 -2.2222292 0.0000000 0.0000000 0.0000000 -1.6939807 2 O -2.2222292 0.9841203 0.0000000 0.9841203 -2.2222292 0.0000000 0.0000000 0.0000000 -1.6939807 3 O -1.6939807 0.0000000 0.0000000 0.0000000 -2.2222292 0.9841203 0.0000000 0.9841203 -2.2222292 4 O -2.2222292 0.0000000 0.9841203 0.0000000 -1.6939807 0.0000000 0.9841203 0.0000000 -2.2222292 5 O -2.2222292 0.0000000 -0.9841203 0.0000000 -1.6939807 0.0000000 -0.9841203 0.0000000 -2.2222292 6 O -1.6939807 0.0000000 0.0000000 0.0000000 -2.2222292 -0.9841203 0.0000000 -0.9841203 -2.2222292 7 O -1.6939807 0.0000000 0.0000000 0.0000000 -2.2222292 0.9841203 0.0000000 0.9841203 -2.2222292 8 O -1.6939807 0.0000000 0.0000000 0.0000000 -2.2222292 -0.9841203 0.0000000 -0.9841203 -2.2222292 9 O -2.2222292 0.9841203 0.0000000 0.9841203 -2.2222292 0.0000000 0.0000000 0.0000000 -1.6939807 10 O -2.2222292 0.0000000 -0.9841203 0.0000000 -1.6939807 0.0000000 -0.9841203 0.0000000 -2.2222292 11 O -2.2222292 0.0000000 0.9841203 0.0000000 -1.6939807 0.0000000 0.9841203 0.0000000 -2.2222292 12 O -2.2222292 -0.9841203 0.0000000 -0.9841203 -2.2222292 0.0000000 0.0000000 0.0000000 -1.6939807 13 K 1.2370608 -0.2210547 0.2210547 -0.2210547 1.2370608 0.2210547 0.2210547 0.2210547 1.2370608 14 K 1.2370608 0.2210547 0.2210547 0.2210547 1.2370608 -0.2210547 0.2210547 -0.2210547 1.2370608 15 K 1.2370608 -0.2210547 -0.2210547 -0.2210547 1.2370608 -0.2210547 -0.2210547 -0.2210547 1.2370608 16 K 1.2370608 0.2210547 -0.2210547 0.2210547 1.2370608 0.2210547 -0.2210547 0.2210547 1.2370608 17 Sb 4.9013784 0.4851188 -0.4851188 0.4851188 4.9013784 -0.4851188 -0.4851188 -0.4851188 4.9013784 18 Sb 4.9013784 -0.4851188 -0.4851188 -0.4851188 4.9013784 0.4851188 -0.4851188 0.4851188 4.9013784 19 Sb 4.9013784 0.4851188 0.4851188 0.4851188 4.9013784 0.4851188 0.4851188 0.4851188 4.9013784 20 Sb 4.9013784 -0.4851188 0.4851188 -0.4851188 4.9013784 -0.4851188 0.4851188 -0.4851188 4.9013784 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 9546/9546 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 194 Number of blocks in projector: 194 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 111 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (194, 187), data: False |-- (83, 79), data: True |-- (111, 108), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.096 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.099 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 9546/9546 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 194 Number of blocks in projector: 194 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 111 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (194, 187), data: False |-- (83, 79), data: True |-- (111, 108), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:59:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:59:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.273399005000000 5.273399005000000 b 5.273399005000000 0.000000000000000 5.273399005000000 c 5.273399005000000 5.273399005000000 0.000000000000000 Atomic positions (fractional): 1 O 0.19541917478703 0.19541917478703 0.80458082521297 15.999 2 O 0.44541917478703 0.44541917478703 0.05458082521297 15.999 3 O 0.19541917478703 0.80458082521297 0.80458082521297 15.999 4 O 0.80458082521296 0.19541917478704 0.80458082521296 15.999 5 O 0.19541917478703 0.80458082521297 0.19541917478703 15.999 6 O 0.80458082521297 0.19541917478703 0.19541917478703 15.999 7 O 0.05458082521296 0.44541917478704 0.44541917478704 15.999 8 O 0.44541917478703 0.05458082521297 0.05458082521297 15.999 9 O 0.80458082521297 0.80458082521297 0.19541917478703 15.999 10 O 0.05458082521297 0.44541917478703 0.05458082521297 15.999 11 O 0.44541917478703 0.05458082521297 0.44541917478703 15.999 12 O 0.05458082521297 0.05458082521297 0.44541917478703 15.999 13 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 14 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 15 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 16 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 17 Sb 0.12500000000000 0.12500000000000 0.62500000000000 121.760 18 Sb 0.62500000000000 0.12500000000000 0.12500000000000 121.760 19 Sb 0.12500000000000 0.12500000000000 0.12500000000000 121.760 20 Sb 0.12500000000000 0.62500000000000 0.12500000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.546798010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.546798010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.546798010000000 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.69541917478703 15.999 > 1 2 O 0.25000000000000 0.75000000000000 0.94541917478703 15.999 > 2 3 O 0.80458082521297 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.50000000000000 0.30458082521296 0.00000000000000 15.999 > 4 5 O 0.50000000000000 0.69541917478703 0.00000000000000 15.999 > 5 6 O 0.19541917478703 0.00000000000000 0.00000000000000 15.999 > 6 7 O 0.44541917478704 0.75000000000000 0.75000000000000 15.999 > 7 8 O 0.05458082521296 0.75000000000000 0.75000000000000 15.999 > 8 9 O 0.00000000000000 0.00000000000000 0.80458082521297 15.999 > 9 10 O 0.25000000000000 0.55458082521297 0.75000000000000 15.999 > 10 11 O 0.25000000000000 0.94541917478703 0.75000000000000 15.999 > 11 12 O 0.25000000000000 0.75000000000000 0.55458082521297 15.999 > 12 13 O 0.50000000000000 0.50000000000000 0.19541917478703 15.999 > 1 14 O 0.25000000000000 0.25000000000000 0.44541917478704 15.999 > 2 15 O 0.80458082521297 0.50000000000000 0.50000000000000 15.999 > 3 16 O 0.50000000000000 0.80458082521297 0.50000000000000 15.999 > 4 17 O 0.50000000000000 0.19541917478703 0.50000000000000 15.999 > 5 18 O 0.19541917478703 0.50000000000000 0.50000000000000 15.999 > 6 19 O 0.44541917478704 0.25000000000000 0.25000000000000 15.999 > 7 20 O 0.05458082521296 0.25000000000000 0.25000000000000 15.999 > 8 21 O 0.00000000000000 0.50000000000000 0.30458082521296 15.999 > 9 22 O 0.25000000000000 0.05458082521296 0.25000000000000 15.999 > 10 23 O 0.25000000000000 0.44541917478704 0.25000000000000 15.999 > 11 24 O 0.25000000000000 0.25000000000000 0.05458082521296 15.999 > 12 25 O 0.00000000000000 0.00000000000000 0.19541917478703 15.999 > 1 26 O 0.75000000000000 0.75000000000000 0.44541917478704 15.999 > 2 27 O 0.30458082521296 0.00000000000000 0.50000000000000 15.999 > 3 28 O 0.00000000000000 0.30458082521296 0.50000000000000 15.999 > 4 29 O 0.00000000000000 0.69541917478703 0.50000000000000 15.999 > 5 30 O 0.69541917478703 0.00000000000000 0.50000000000000 15.999 > 6 31 O 0.94541917478703 0.75000000000000 0.25000000000000 15.999 > 7 32 O 0.55458082521297 0.75000000000000 0.25000000000000 15.999 > 8 33 O 0.50000000000000 0.00000000000000 0.30458082521296 15.999 > 9 34 O 0.75000000000000 0.55458082521297 0.25000000000000 15.999 > 10 35 O 0.75000000000000 0.94541917478703 0.25000000000000 15.999 > 11 36 O 0.75000000000000 0.75000000000000 0.05458082521296 15.999 > 12 37 O 0.00000000000000 0.50000000000000 0.69541917478703 15.999 > 1 38 O 0.75000000000000 0.25000000000000 0.94541917478703 15.999 > 2 39 O 0.30458082521296 0.50000000000000 0.00000000000000 15.999 > 3 40 O 0.00000000000000 0.80458082521297 0.00000000000000 15.999 > 4 41 O 0.00000000000000 0.19541917478703 0.00000000000000 15.999 > 5 42 O 0.69541917478703 0.50000000000000 0.00000000000000 15.999 > 6 43 O 0.94541917478703 0.25000000000000 0.75000000000000 15.999 > 7 44 O 0.55458082521297 0.25000000000000 0.75000000000000 15.999 > 8 45 O 0.50000000000000 0.50000000000000 0.80458082521297 15.999 > 9 46 O 0.75000000000000 0.05458082521296 0.75000000000000 15.999 > 10 47 O 0.75000000000000 0.44541917478704 0.75000000000000 15.999 > 11 48 O 0.75000000000000 0.25000000000000 0.55458082521297 15.999 > 12 49 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 49 50 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 50 51 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 51 52 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 52 53 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 49 54 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 50 55 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 51 56 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 52 57 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 49 58 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 50 59 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 51 60 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 52 61 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 49 62 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 50 63 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 51 64 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 52 65 Sb 0.37500000000000 0.87500000000000 0.62500000000000 121.760 > 65 66 Sb 0.12500000000000 0.87500000000000 0.87500000000000 121.760 > 66 67 Sb 0.12500000000000 0.62500000000000 0.62500000000000 121.760 > 67 68 Sb 0.37500000000000 0.62500000000000 0.87500000000000 121.760 > 68 69 Sb 0.37500000000000 0.37500000000000 0.12500000000000 121.760 > 65 70 Sb 0.12500000000000 0.37500000000000 0.37500000000000 121.760 > 66 71 Sb 0.12500000000000 0.12500000000000 0.12500000000000 121.760 > 67 72 Sb 0.37500000000000 0.12500000000000 0.37500000000000 121.760 > 68 73 Sb 0.87500000000000 0.87500000000000 0.12500000000000 121.760 > 65 74 Sb 0.62500000000000 0.87500000000000 0.37500000000000 121.760 > 66 75 Sb 0.62500000000000 0.62500000000000 0.12500000000000 121.760 > 67 76 Sb 0.87500000000000 0.62500000000000 0.37500000000000 121.760 > 68 77 Sb 0.87500000000000 0.37500000000000 0.62500000000000 121.760 > 65 78 Sb 0.62500000000000 0.37500000000000 0.87500000000000 121.760 > 66 79 Sb 0.62500000000000 0.12500000000000 0.62500000000000 121.760 > 67 80 Sb 0.87500000000000 0.12500000000000 0.87500000000000 121.760 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7316438 0.0000000 0.0000000 0.0000000 3.7316438 0.0000000 0.0000000 0.0000000 3.7316438 -------------------------- Born effective charges -------------------------- 1 O -2.2222292 -0.9841203 0.0000000 -0.9841203 -2.2222292 0.0000000 0.0000000 0.0000000 -1.6939807 2 O -2.2222292 0.9841203 0.0000000 0.9841203 -2.2222292 0.0000000 0.0000000 0.0000000 -1.6939807 3 O -1.6939807 0.0000000 0.0000000 0.0000000 -2.2222292 0.9841203 0.0000000 0.9841203 -2.2222292 4 O -2.2222292 0.0000000 0.9841203 0.0000000 -1.6939807 0.0000000 0.9841203 0.0000000 -2.2222292 5 O -2.2222292 0.0000000 -0.9841203 0.0000000 -1.6939807 0.0000000 -0.9841203 0.0000000 -2.2222292 6 O -1.6939807 0.0000000 0.0000000 0.0000000 -2.2222292 -0.9841203 0.0000000 -0.9841203 -2.2222292 7 O -1.6939807 0.0000000 0.0000000 0.0000000 -2.2222292 0.9841203 0.0000000 0.9841203 -2.2222292 8 O -1.6939807 0.0000000 0.0000000 0.0000000 -2.2222292 -0.9841203 0.0000000 -0.9841203 -2.2222292 9 O -2.2222292 0.9841203 0.0000000 0.9841203 -2.2222292 0.0000000 0.0000000 0.0000000 -1.6939807 10 O -2.2222292 0.0000000 -0.9841203 0.0000000 -1.6939807 0.0000000 -0.9841203 0.0000000 -2.2222292 11 O -2.2222292 0.0000000 0.9841203 0.0000000 -1.6939807 0.0000000 0.9841203 0.0000000 -2.2222292 12 O -2.2222292 -0.9841203 0.0000000 -0.9841203 -2.2222292 0.0000000 0.0000000 0.0000000 -1.6939807 13 K 1.2370608 -0.2210547 0.2210547 -0.2210547 1.2370608 0.2210547 0.2210547 0.2210547 1.2370608 14 K 1.2370608 0.2210547 0.2210547 0.2210547 1.2370608 -0.2210547 0.2210547 -0.2210547 1.2370608 15 K 1.2370608 -0.2210547 -0.2210547 -0.2210547 1.2370608 -0.2210547 -0.2210547 -0.2210547 1.2370608 16 K 1.2370608 0.2210547 -0.2210547 0.2210547 1.2370608 0.2210547 -0.2210547 0.2210547 1.2370608 17 Sb 4.9013784 0.4851188 -0.4851188 0.4851188 4.9013784 -0.4851188 -0.4851188 -0.4851188 4.9013784 18 Sb 4.9013784 -0.4851188 -0.4851188 -0.4851188 4.9013784 0.4851188 -0.4851188 0.4851188 4.9013784 19 Sb 4.9013784 0.4851188 0.4851188 0.4851188 4.9013784 0.4851188 0.4851188 0.4851188 4.9013784 20 Sb 4.9013784 -0.4851188 0.4851188 -0.4851188 4.9013784 -0.4851188 0.4851188 -0.4851188 4.9013784 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 01:59:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:59:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.273399005000000 5.273399005000000 b 5.273399005000000 0.000000000000000 5.273399005000000 c 5.273399005000000 5.273399005000000 0.000000000000000 Atomic positions (fractional): 1 O 0.19541917478703 0.19541917478703 0.80458082521297 15.999 2 O 0.44541917478703 0.44541917478703 0.05458082521297 15.999 3 O 0.19541917478703 0.80458082521297 0.80458082521297 15.999 4 O 0.80458082521296 0.19541917478704 0.80458082521296 15.999 5 O 0.19541917478703 0.80458082521297 0.19541917478703 15.999 6 O 0.80458082521297 0.19541917478703 0.19541917478703 15.999 7 O 0.05458082521296 0.44541917478704 0.44541917478704 15.999 8 O 0.44541917478703 0.05458082521297 0.05458082521297 15.999 9 O 0.80458082521297 0.80458082521297 0.19541917478703 15.999 10 O 0.05458082521297 0.44541917478703 0.05458082521297 15.999 11 O 0.44541917478703 0.05458082521297 0.44541917478703 15.999 12 O 0.05458082521297 0.05458082521297 0.44541917478703 15.999 13 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 14 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 15 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 16 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 17 Sb 0.12500000000000 0.12500000000000 0.62500000000000 121.760 18 Sb 0.62500000000000 0.12500000000000 0.12500000000000 121.760 19 Sb 0.12500000000000 0.12500000000000 0.12500000000000 121.760 20 Sb 0.12500000000000 0.62500000000000 0.12500000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.546798010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.546798010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.546798010000000 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.69541917478703 15.999 > 1 2 O 0.25000000000000 0.75000000000000 0.94541917478703 15.999 > 2 3 O 0.80458082521297 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.50000000000000 0.30458082521296 0.00000000000000 15.999 > 4 5 O 0.50000000000000 0.69541917478703 0.00000000000000 15.999 > 5 6 O 0.19541917478703 0.00000000000000 0.00000000000000 15.999 > 6 7 O 0.44541917478704 0.75000000000000 0.75000000000000 15.999 > 7 8 O 0.05458082521296 0.75000000000000 0.75000000000000 15.999 > 8 9 O 0.00000000000000 0.00000000000000 0.80458082521297 15.999 > 9 10 O 0.25000000000000 0.55458082521297 0.75000000000000 15.999 > 10 11 O 0.25000000000000 0.94541917478703 0.75000000000000 15.999 > 11 12 O 0.25000000000000 0.75000000000000 0.55458082521297 15.999 > 12 13 O 0.50000000000000 0.50000000000000 0.19541917478703 15.999 > 1 14 O 0.25000000000000 0.25000000000000 0.44541917478704 15.999 > 2 15 O 0.80458082521297 0.50000000000000 0.50000000000000 15.999 > 3 16 O 0.50000000000000 0.80458082521297 0.50000000000000 15.999 > 4 17 O 0.50000000000000 0.19541917478703 0.50000000000000 15.999 > 5 18 O 0.19541917478703 0.50000000000000 0.50000000000000 15.999 > 6 19 O 0.44541917478704 0.25000000000000 0.25000000000000 15.999 > 7 20 O 0.05458082521296 0.25000000000000 0.25000000000000 15.999 > 8 21 O 0.00000000000000 0.50000000000000 0.30458082521296 15.999 > 9 22 O 0.25000000000000 0.05458082521296 0.25000000000000 15.999 > 10 23 O 0.25000000000000 0.44541917478704 0.25000000000000 15.999 > 11 24 O 0.25000000000000 0.25000000000000 0.05458082521296 15.999 > 12 25 O 0.00000000000000 0.00000000000000 0.19541917478703 15.999 > 1 26 O 0.75000000000000 0.75000000000000 0.44541917478704 15.999 > 2 27 O 0.30458082521296 0.00000000000000 0.50000000000000 15.999 > 3 28 O 0.00000000000000 0.30458082521296 0.50000000000000 15.999 > 4 29 O 0.00000000000000 0.69541917478703 0.50000000000000 15.999 > 5 30 O 0.69541917478703 0.00000000000000 0.50000000000000 15.999 > 6 31 O 0.94541917478703 0.75000000000000 0.25000000000000 15.999 > 7 32 O 0.55458082521297 0.75000000000000 0.25000000000000 15.999 > 8 33 O 0.50000000000000 0.00000000000000 0.30458082521296 15.999 > 9 34 O 0.75000000000000 0.55458082521297 0.25000000000000 15.999 > 10 35 O 0.75000000000000 0.94541917478703 0.25000000000000 15.999 > 11 36 O 0.75000000000000 0.75000000000000 0.05458082521296 15.999 > 12 37 O 0.00000000000000 0.50000000000000 0.69541917478703 15.999 > 1 38 O 0.75000000000000 0.25000000000000 0.94541917478703 15.999 > 2 39 O 0.30458082521296 0.50000000000000 0.00000000000000 15.999 > 3 40 O 0.00000000000000 0.80458082521297 0.00000000000000 15.999 > 4 41 O 0.00000000000000 0.19541917478703 0.00000000000000 15.999 > 5 42 O 0.69541917478703 0.50000000000000 0.00000000000000 15.999 > 6 43 O 0.94541917478703 0.25000000000000 0.75000000000000 15.999 > 7 44 O 0.55458082521297 0.25000000000000 0.75000000000000 15.999 > 8 45 O 0.50000000000000 0.50000000000000 0.80458082521297 15.999 > 9 46 O 0.75000000000000 0.05458082521296 0.75000000000000 15.999 > 10 47 O 0.75000000000000 0.44541917478704 0.75000000000000 15.999 > 11 48 O 0.75000000000000 0.25000000000000 0.55458082521297 15.999 > 12 49 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 49 50 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 50 51 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 51 52 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 52 53 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 49 54 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 50 55 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 51 56 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 52 57 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 49 58 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 50 59 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 51 60 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 52 61 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 49 62 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 50 63 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 51 64 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 52 65 Sb 0.37500000000000 0.87500000000000 0.62500000000000 121.760 > 65 66 Sb 0.12500000000000 0.87500000000000 0.87500000000000 121.760 > 66 67 Sb 0.12500000000000 0.62500000000000 0.62500000000000 121.760 > 67 68 Sb 0.37500000000000 0.62500000000000 0.87500000000000 121.760 > 68 69 Sb 0.37500000000000 0.37500000000000 0.12500000000000 121.760 > 65 70 Sb 0.12500000000000 0.37500000000000 0.37500000000000 121.760 > 66 71 Sb 0.12500000000000 0.12500000000000 0.12500000000000 121.760 > 67 72 Sb 0.37500000000000 0.12500000000000 0.37500000000000 121.760 > 68 73 Sb 0.87500000000000 0.87500000000000 0.12500000000000 121.760 > 65 74 Sb 0.62500000000000 0.87500000000000 0.37500000000000 121.760 > 66 75 Sb 0.62500000000000 0.62500000000000 0.12500000000000 121.760 > 67 76 Sb 0.87500000000000 0.62500000000000 0.37500000000000 121.760 > 68 77 Sb 0.87500000000000 0.37500000000000 0.62500000000000 121.760 > 65 78 Sb 0.62500000000000 0.37500000000000 0.87500000000000 121.760 > 66 79 Sb 0.62500000000000 0.12500000000000 0.62500000000000 121.760 > 67 80 Sb 0.87500000000000 0.12500000000000 0.87500000000000 121.760 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7316438 0.0000000 0.0000000 0.0000000 3.7316438 0.0000000 0.0000000 0.0000000 3.7316438 -------------------------- Born effective charges -------------------------- 1 O -2.2222292 -0.9841203 0.0000000 -0.9841203 -2.2222292 0.0000000 0.0000000 0.0000000 -1.6939807 2 O -2.2222292 0.9841203 0.0000000 0.9841203 -2.2222292 0.0000000 0.0000000 0.0000000 -1.6939807 3 O -1.6939807 0.0000000 0.0000000 0.0000000 -2.2222292 0.9841203 0.0000000 0.9841203 -2.2222292 4 O -2.2222292 0.0000000 0.9841203 0.0000000 -1.6939807 0.0000000 0.9841203 0.0000000 -2.2222292 5 O -2.2222292 0.0000000 -0.9841203 0.0000000 -1.6939807 0.0000000 -0.9841203 0.0000000 -2.2222292 6 O -1.6939807 0.0000000 0.0000000 0.0000000 -2.2222292 -0.9841203 0.0000000 -0.9841203 -2.2222292 7 O -1.6939807 0.0000000 0.0000000 0.0000000 -2.2222292 0.9841203 0.0000000 0.9841203 -2.2222292 8 O -1.6939807 0.0000000 0.0000000 0.0000000 -2.2222292 -0.9841203 0.0000000 -0.9841203 -2.2222292 9 O -2.2222292 0.9841203 0.0000000 0.9841203 -2.2222292 0.0000000 0.0000000 0.0000000 -1.6939807 10 O -2.2222292 0.0000000 -0.9841203 0.0000000 -1.6939807 0.0000000 -0.9841203 0.0000000 -2.2222292 11 O -2.2222292 0.0000000 0.9841203 0.0000000 -1.6939807 0.0000000 0.9841203 0.0000000 -2.2222292 12 O -2.2222292 -0.9841203 0.0000000 -0.9841203 -2.2222292 0.0000000 0.0000000 0.0000000 -1.6939807 13 K 1.2370608 -0.2210547 0.2210547 -0.2210547 1.2370608 0.2210547 0.2210547 0.2210547 1.2370608 14 K 1.2370608 0.2210547 0.2210547 0.2210547 1.2370608 -0.2210547 0.2210547 -0.2210547 1.2370608 15 K 1.2370608 -0.2210547 -0.2210547 -0.2210547 1.2370608 -0.2210547 -0.2210547 -0.2210547 1.2370608 16 K 1.2370608 0.2210547 -0.2210547 0.2210547 1.2370608 0.2210547 -0.2210547 0.2210547 1.2370608 17 Sb 4.9013784 0.4851188 -0.4851188 0.4851188 4.9013784 -0.4851188 -0.4851188 -0.4851188 4.9013784 18 Sb 4.9013784 -0.4851188 -0.4851188 -0.4851188 4.9013784 0.4851188 -0.4851188 0.4851188 4.9013784 19 Sb 4.9013784 0.4851188 0.4851188 0.4851188 4.9013784 0.4851188 0.4851188 0.4851188 4.9013784 20 Sb 4.9013784 -0.4851188 0.4851188 -0.4851188 4.9013784 -0.4851188 0.4851188 -0.4851188 4.9013784 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.63, Number of G-points: 307, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.323 ( -0.000 0.000 0.000) 0.000 1.323 ( 0.000 -0.000 0.000) 0.000 1.323 ( 0.000 -0.000 0.000) 0.000 3.482 ( 0.000 0.000 -0.000) 0.000 3.482 ( -0.000 0.000 -0.000) 0.000 3.577 ( -0.000 0.000 -0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 -0.000 0.000) 0.000 3.750 ( -0.000 0.000 -0.000) 0.000 5.166 ( -0.000 0.000 -0.000) 0.000 5.166 ( 0.000 -0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.168 ( -0.000 0.000 0.000) 0.000 5.168 ( 0.000 -0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 6.732 ( -0.000 -0.000 0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 6.732 ( -0.000 -0.000 0.000) 0.000 7.422 ( -0.000 0.000 0.000) 0.000 7.422 ( 0.000 -0.000 0.000) 0.000 7.506 ( 0.000 0.000 0.000) 0.000 7.506 ( -0.000 0.000 -0.000) 0.000 7.506 ( 0.000 0.000 -0.000) 0.000 8.063 ( -0.000 -0.000 0.000) 0.000 8.063 ( 0.000 0.000 0.000) 0.000 8.063 ( 0.000 0.000 -0.000) 0.000 8.818 ( 0.000 0.000 0.000) 0.000 8.818 ( 0.000 -0.000 -0.000) 0.000 8.818 ( 0.000 -0.000 -0.000) 0.000 9.605 ( 0.000 0.000 0.000) 0.000 10.260 ( 0.000 0.000 0.000) 0.000 10.260 ( -0.000 0.000 0.000) 0.000 10.260 ( -0.000 0.000 0.000) 0.000 10.729 ( 0.000 0.000 -0.000) 0.000 10.729 ( 0.000 0.000 0.000) 0.000 12.301 ( -0.000 0.000 -0.000) 0.000 12.301 ( -0.000 0.000 -0.000) 0.000 12.301 ( 0.000 0.000 -0.000) 0.000 12.924 ( 0.000 0.000 0.000) 0.000 12.924 ( -0.000 0.000 0.000) 0.000 12.924 ( 0.000 0.000 -0.000) 0.000 13.217 ( 0.000 0.000 -0.000) 0.000 13.217 ( 0.000 0.000 -0.000) 0.000 14.042 ( -0.000 -0.000 -0.000) 0.000 14.544 ( 0.000 -0.000 -0.000) 0.000 16.125 ( -0.000 0.000 -0.000) 0.000 16.125 ( -0.000 0.000 -0.000) 0.000 16.125 ( 0.000 -0.000 -0.000) 0.000 18.792 ( -0.000 0.000 0.000) 0.000 18.792 ( -0.000 0.000 -0.000) 0.000 18.792 ( -0.000 0.000 0.000) 0.000 20.226 ( 0.000 -0.000 0.000) 0.000 20.226 ( 0.000 -0.000 0.000) 0.000 20.226 ( 0.000 0.000 0.000) 0.000 22.394 ( -0.000 0.000 0.000) 0.000 22.394 ( 0.000 -0.000 0.000) 0.000 22.394 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -17.988 17.988 17.988) 31.155 0.727 ( -17.988 17.988 17.988) 31.155 1.344 ( -1.576 1.576 1.576) 2.729 1.344 ( -1.576 1.576 1.576) 2.729 1.389 ( -25.358 25.358 25.358) 43.922 1.704 ( -23.153 23.153 23.153) 40.103 3.532 ( -1.551 1.551 1.551) 2.686 3.532 ( -1.551 1.551 1.551) 2.686 3.621 ( -2.482 2.482 2.482) 4.300 3.703 ( 2.627 -2.627 -2.627) 4.550 3.712 ( -8.564 8.564 8.564) 14.833 3.712 ( -8.564 8.564 8.564) 14.833 5.082 ( 4.541 -4.541 -4.541) 7.865 5.118 ( 2.642 -2.642 -2.642) 4.575 5.118 ( 2.642 -2.642 -2.642) 4.575 5.252 ( -4.496 4.496 4.496) 7.787 5.252 ( -4.496 4.496 4.496) 7.787 5.344 ( -5.066 5.066 5.066) 8.774 6.671 ( 3.026 -3.026 -3.026) 5.242 6.671 ( 3.026 -3.026 -3.026) 5.242 6.751 ( -0.954 0.954 0.954) 1.652 7.373 ( 3.132 -3.132 -3.132) 5.425 7.373 ( 3.132 -3.132 -3.132) 5.425 7.474 ( 1.485 -1.485 -1.485) 2.571 7.474 ( 1.485 -1.485 -1.485) 2.571 8.069 ( -0.303 0.303 0.303) 0.525 8.069 ( -0.303 0.303 0.303) 0.525 8.088 ( -1.301 1.301 1.301) 2.254 8.153 ( 8.809 -8.809 -8.809) 15.257 8.831 ( -0.225 0.225 0.225) 0.390 8.841 ( -1.128 1.128 1.128) 1.954 8.841 ( -1.128 1.128 1.128) 1.954 9.518 ( 4.751 -4.751 -4.751) 8.229 10.101 ( 6.820 -6.820 -6.820) 11.813 10.101 ( 6.820 -6.820 -6.820) 11.813 10.361 ( -0.368 0.368 0.368) 0.637 10.887 ( -6.870 6.870 6.870) 11.899 10.887 ( -6.870 6.870 6.870) 11.899 12.292 ( 0.489 -0.489 -0.489) 0.847 12.292 ( 0.489 -0.489 -0.489) 0.847 12.861 ( 3.163 -3.163 -3.163) 5.478 12.861 ( 3.163 -3.163 -3.163) 5.478 12.912 ( 0.579 -0.579 -0.579) 1.003 13.241 ( -1.028 1.028 1.028) 1.780 13.241 ( -1.028 1.028 1.028) 1.780 14.067 ( -1.246 1.246 1.246) 2.159 14.215 ( -1.278 1.278 1.278) 2.214 14.550 ( -0.274 0.274 0.274) 0.474 16.150 ( -1.293 1.293 1.293) 2.240 16.270 ( -7.971 7.971 7.971) 13.806 16.270 ( -7.971 7.971 7.971) 13.806 18.761 ( 1.851 -1.851 -1.851) 3.206 18.761 ( 1.851 -1.851 -1.851) 3.206 20.113 ( 6.065 -6.065 -6.065) 10.506 20.113 ( 6.065 -6.065 -6.065) 10.506 20.243 ( -0.888 0.888 0.888) 1.537 21.633 ( 6.810 -6.810 -6.810) 11.795 22.437 ( -2.200 2.200 2.200) 3.810 22.437 ( -2.200 2.200 2.200) 3.810 22.532 ( -6.164 6.164 6.164) 10.677 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -4.678 4.678 4.678) 8.102 1.147 ( -4.678 4.678 4.678) 8.102 1.519 ( -8.842 8.842 8.842) 15.315 1.519 ( -8.842 8.842 8.842) 15.315 1.824 ( -9.676 9.676 9.676) 16.760 2.998 ( -37.690 37.690 37.690) 65.281 3.571 ( 4.462 -4.462 -4.462) 7.728 3.598 ( -2.434 2.434 2.434) 4.216 3.598 ( -2.434 2.434 2.434) 4.216 3.749 ( -4.639 4.639 4.639) 8.035 4.131 ( -13.449 13.449 13.449) 23.294 4.131 ( -13.449 13.449 13.449) 23.294 4.867 ( 7.127 -7.127 -7.127) 12.344 5.003 ( 3.074 -3.074 -3.074) 5.325 5.003 ( 3.074 -3.074 -3.074) 5.325 5.445 ( -5.458 5.458 5.458) 9.454 5.445 ( -5.458 5.458 5.458) 9.454 5.572 ( -6.978 6.978 6.978) 12.086 6.558 ( 2.743 -2.743 -2.743) 4.750 6.558 ( 2.743 -2.743 -2.743) 4.750 6.788 ( -0.980 0.980 0.980) 1.698 7.204 ( 5.824 -5.824 -5.824) 10.088 7.204 ( 5.824 -5.824 -5.824) 10.088 7.396 ( 3.167 -3.167 -3.167) 5.485 7.396 ( 3.167 -3.167 -3.167) 5.485 7.741 ( 13.916 -13.916 -13.916) 24.103 8.082 ( -0.379 0.379 0.379) 0.657 8.082 ( -0.379 0.379 0.379) 0.657 8.146 ( -1.788 1.788 1.788) 3.098 8.815 ( 1.047 -1.047 -1.047) 1.814 8.884 ( -1.161 1.161 1.161) 2.011 8.884 ( -1.161 1.161 1.161) 2.011 9.291 ( 7.460 -7.460 -7.460) 12.921 9.863 ( 6.036 -6.036 -6.036) 10.454 9.863 ( 6.036 -6.036 -6.036) 10.454 10.377 ( -0.472 0.472 0.472) 0.817 11.138 ( -6.733 6.733 6.733) 11.662 11.138 ( -6.733 6.733 6.733) 11.662 12.265 ( 1.001 -1.001 -1.001) 1.734 12.265 ( 1.001 -1.001 -1.001) 1.734 12.730 ( 3.815 -3.815 -3.815) 6.608 12.730 ( 3.815 -3.815 -3.815) 6.608 12.891 ( 0.539 -0.539 -0.539) 0.933 13.274 ( -0.752 0.752 0.752) 1.303 13.274 ( -0.752 0.752 0.752) 1.303 14.114 ( -1.250 1.250 1.250) 2.164 14.282 ( -2.367 2.367 2.367) 4.100 14.558 ( -0.094 0.094 0.094) 0.163 16.208 ( -1.821 1.821 1.821) 3.154 16.667 ( -13.871 13.871 13.871) 24.026 16.667 ( -13.871 13.871 13.871) 24.026 18.647 ( 4.866 -4.866 -4.866) 8.428 18.647 ( 4.866 -4.866 -4.866) 8.428 19.836 ( 8.665 -8.665 -8.665) 15.008 19.836 ( 8.665 -8.665 -8.665) 15.008 20.283 ( -1.261 1.261 1.261) 2.184 21.384 ( 6.592 -6.592 -6.592) 11.417 22.530 ( -2.734 2.734 2.734) 4.735 22.530 ( -2.734 2.734 2.734) 4.735 22.753 ( -5.686 5.686 5.686) 9.849 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -0.434 0.434 0.434) 0.752 1.210 ( -0.434 0.434 0.434) 0.752 1.811 ( -6.058 6.058 6.058) 10.493 1.811 ( -6.058 6.058 6.058) 10.493 2.142 ( -7.518 7.518 7.518) 13.021 3.388 ( 4.649 -4.649 -4.649) 8.052 3.703 ( -3.125 3.125 3.125) 5.413 3.703 ( -3.125 3.125 3.125) 5.413 3.939 ( -5.707 5.707 5.707) 9.885 4.231 ( -29.544 29.544 29.544) 51.171 4.480 ( -3.198 3.198 3.198) 5.539 4.480 ( -3.198 3.198 3.198) 5.539 4.603 ( 7.246 -7.246 -7.246) 12.550 5.037 ( -7.273 7.273 7.273) 12.597 5.037 ( -7.273 7.273 7.273) 12.597 5.567 ( -0.541 0.541 0.541) 0.937 5.567 ( -0.541 0.541 0.541) 0.937 5.770 ( -2.971 2.971 2.971) 5.147 6.498 ( 0.949 -0.949 -0.949) 1.644 6.498 ( 0.949 -0.949 -0.949) 1.644 6.815 ( -0.514 0.514 0.514) 0.891 7.018 ( 3.409 -3.409 -3.409) 5.905 7.018 ( 3.409 -3.409 -3.409) 5.905 7.217 ( 14.139 -14.139 -14.139) 24.489 7.246 ( 5.003 -5.003 -5.003) 8.666 7.246 ( 5.003 -5.003 -5.003) 8.666 8.093 ( -0.227 0.227 0.227) 0.393 8.093 ( -0.227 0.227 0.227) 0.393 8.202 ( -1.224 1.224 1.224) 2.121 8.772 ( 1.106 -1.106 -1.106) 1.916 8.918 ( -0.697 0.697 0.697) 1.207 8.918 ( -0.697 0.697 0.697) 1.207 9.038 ( 5.943 -5.943 -5.943) 10.293 9.694 ( 3.308 -3.308 -3.308) 5.730 9.694 ( 3.308 -3.308 -3.308) 5.730 10.391 ( -0.285 0.285 0.285) 0.494 11.339 ( -4.225 4.225 4.225) 7.319 11.339 ( -4.225 4.225 4.225) 7.319 12.229 ( 0.848 -0.848 -0.848) 1.469 12.229 ( 0.848 -0.848 -0.848) 1.469 12.612 ( 2.598 -2.598 -2.598) 4.500 12.612 ( 2.598 -2.598 -2.598) 4.500 12.877 ( 0.223 -0.223 -0.223) 0.387 13.292 ( -0.280 0.280 0.280) 0.485 13.292 ( -0.280 0.280 0.280) 0.485 14.150 ( -0.698 0.698 0.698) 1.209 14.368 ( -2.189 2.189 2.189) 3.791 14.552 ( 0.402 -0.402 -0.402) 0.696 16.266 ( -1.282 1.282 1.282) 2.221 17.213 ( -16.001 16.001 16.001) 27.715 17.213 ( -16.001 16.001 16.001) 27.715 18.387 ( 9.868 -9.868 -9.868) 17.092 18.387 ( 9.868 -9.868 -9.868) 17.092 19.564 ( 5.766 -5.766 -5.766) 9.986 19.564 ( 5.766 -5.766 -5.766) 9.986 20.323 ( -0.896 0.896 0.896) 1.551 21.193 ( 3.835 -3.835 -3.835) 6.642 22.613 ( -1.740 1.740 1.740) 3.014 22.613 ( -1.740 1.740 1.740) 3.014 22.914 ( -3.201 3.201 3.201) 5.544 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 0.000 -0.000 -0.000) 0.000 1.216 ( 0.000 -0.000 -0.000) 0.000 1.920 ( -0.000 0.000 0.000) 0.000 1.920 ( -0.000 0.000 0.000) 0.000 2.292 ( -0.000 0.000 0.000) 0.000 3.290 ( -0.000 0.000 0.000) 0.000 3.772 ( -0.000 0.000 0.000) 0.000 3.772 ( -0.000 0.000 0.000) 0.000 4.082 ( -0.000 0.000 0.000) 0.000 4.432 ( -0.000 0.000 0.000) 0.000 4.485 ( -0.000 0.000 0.000) 0.000 4.485 ( -0.000 0.000 0.000) 0.000 4.868 ( -0.000 0.000 0.000) 0.000 5.298 ( -0.000 0.000 0.000) 0.000 5.298 ( -0.000 0.000 0.000) 0.000 5.506 ( -0.000 0.000 0.000) 0.000 5.506 ( -0.000 0.000 0.000) 0.000 5.771 ( -0.000 0.000 0.000) 0.000 6.470 ( -0.000 0.000 0.000) 0.000 6.470 ( -0.000 0.000 0.000) 0.000 6.824 ( -0.000 0.000 0.000) 0.000 6.917 ( -0.000 0.000 0.000) 0.000 6.999 ( -0.000 0.000 0.000) 0.000 6.999 ( -0.000 0.000 0.000) 0.000 7.109 ( -0.000 0.000 0.000) 0.000 7.109 ( -0.000 0.000 0.000) 0.000 8.097 ( -0.000 0.000 0.000) 0.000 8.097 ( -0.000 0.000 0.000) 0.000 8.225 ( -0.000 0.000 0.000) 0.000 8.751 ( -0.000 0.000 0.000) 0.000 8.923 ( -0.000 0.000 0.000) 0.000 8.931 ( -0.000 0.000 0.000) 0.000 8.931 ( -0.000 0.000 0.000) 0.000 9.634 ( -0.000 0.000 0.000) 0.000 9.634 ( -0.000 0.000 0.000) 0.000 10.396 ( -0.000 0.000 0.000) 0.000 11.417 ( -0.000 0.000 0.000) 0.000 11.417 ( -0.000 0.000 0.000) 0.000 12.214 ( -0.000 0.000 0.000) 0.000 12.214 ( -0.000 0.000 0.000) 0.000 12.562 ( -0.000 0.000 0.000) 0.000 12.562 ( -0.000 0.000 0.000) 0.000 12.873 ( -0.000 0.000 0.000) 0.000 13.297 ( -0.000 0.000 0.000) 0.000 13.297 ( -0.000 0.000 0.000) 0.000 14.162 ( -0.000 0.000 0.000) 0.000 14.413 ( -0.000 0.000 0.000) 0.000 14.540 ( -0.000 0.000 0.000) 0.000 16.290 ( -0.000 0.000 0.000) 0.000 17.636 ( -0.000 0.000 0.000) 0.000 17.636 ( -0.000 0.000 0.000) 0.000 18.076 ( 0.000 -0.000 -0.000) 0.000 18.076 ( 0.000 -0.000 -0.000) 0.000 19.460 ( -0.000 0.000 0.000) 0.000 19.460 ( -0.000 0.000 0.000) 0.000 20.340 ( -0.000 0.000 0.000) 0.000 21.124 ( -0.000 0.000 0.000) 0.000 22.645 ( -0.000 0.000 0.000) 0.000 22.645 ( -0.000 0.000 0.000) 0.000 22.972 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -0.000 0.000 33.606) 33.606 0.982 ( -0.000 0.000 33.606) 33.606 1.382 ( -0.000 0.000 9.164) 9.164 1.382 ( -0.000 0.000 9.164) 9.164 1.406 ( -0.000 0.000 35.668) 35.668 1.760 ( -0.000 0.000 40.871) 40.871 3.508 ( -0.000 0.000 2.286) 2.286 3.626 ( -0.000 0.000 3.894) 3.894 3.666 ( -0.000 0.000 1.189) 1.189 3.703 ( -0.000 0.000 10.178) 10.178 3.703 ( -0.000 0.000 10.178) 10.178 3.719 ( -0.000 0.000 10.962) 10.962 5.051 ( 0.000 -0.000 -8.990) 8.990 5.051 ( 0.000 -0.000 -8.990) 8.990 5.238 ( -0.000 0.000 5.274) 5.274 5.238 ( -0.000 0.000 5.274) 5.274 5.270 ( -0.000 0.000 8.420) 8.420 5.357 ( -0.000 0.000 8.628) 8.628 6.683 ( 0.000 -0.000 -3.581) 3.581 6.683 ( 0.000 -0.000 -3.581) 3.581 6.690 ( 0.000 -0.000 -3.531) 3.531 7.309 ( 0.000 -0.000 -9.460) 9.460 7.395 ( 0.000 -0.000 -9.233) 9.233 7.395 ( 0.000 -0.000 -9.233) 9.233 7.432 ( -0.000 0.000 0.715) 0.715 7.976 ( 0.000 -0.000 -6.900) 6.900 8.131 ( -0.000 0.000 5.489) 5.489 8.131 ( -0.000 0.000 5.489) 5.489 8.251 ( 0.000 -0.000 -5.640) 5.640 8.778 ( 0.000 -0.000 -3.218) 3.218 8.868 ( -0.000 0.000 3.990) 3.990 8.868 ( -0.000 0.000 3.990) 3.990 9.486 ( 0.000 -0.000 -9.943) 9.943 9.953 ( 0.000 -0.000 -22.996) 22.996 10.240 ( 0.000 -0.000 -1.880) 1.880 10.240 ( 0.000 -0.000 -1.880) 1.880 10.822 ( -0.000 0.000 7.657) 7.657 11.075 ( -0.000 0.000 18.592) 18.592 12.239 ( 0.000 -0.000 -4.428) 4.428 12.239 ( 0.000 -0.000 -4.428) 4.428 12.809 ( 0.000 -0.000 -7.136) 7.136 12.945 ( -0.000 0.000 1.173) 1.173 12.945 ( -0.000 0.000 1.173) 1.173 13.102 ( 0.000 -0.000 -9.454) 9.454 13.358 ( -0.000 0.000 9.291) 9.291 14.078 ( -0.000 0.000 2.895) 2.895 14.208 ( -0.000 0.000 1.222) 1.222 14.550 ( -0.000 0.000 0.220) 0.220 16.204 ( -0.000 0.000 6.690) 6.690 16.204 ( -0.000 0.000 6.690) 6.690 16.387 ( -0.000 0.000 21.311) 21.311 18.707 ( 0.000 -0.000 -7.519) 7.519 18.707 ( 0.000 -0.000 -7.519) 7.519 20.130 ( 0.000 -0.000 -7.075) 7.075 20.130 ( 0.000 -0.000 -7.075) 7.075 20.150 ( 0.000 -0.000 -6.560) 6.560 21.809 ( -0.000 0.000 2.233) 2.233 22.395 ( 0.000 -0.000 -0.059) 0.059 22.468 ( -0.000 0.000 5.606) 5.606 22.468 ( -0.000 0.000 5.606) 5.606 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 1.248 -1.248 8.396) 8.579 1.217 ( 0.046 -0.046 5.961) 5.961 1.653 ( -1.331 1.331 29.178) 29.239 1.662 ( -2.335 2.335 31.578) 31.750 1.779 ( -5.898 5.898 16.738) 18.701 2.694 ( -23.251 23.251 46.884) 57.265 3.565 ( -1.728 1.728 2.780) 3.702 3.569 ( 2.260 -2.260 -7.766) 8.398 3.722 ( -3.260 3.260 5.512) 7.186 3.752 ( 3.439 -3.439 15.346) 16.098 3.945 ( -8.684 8.684 11.973) 17.152 4.132 ( -10.341 10.341 22.003) 26.420 4.899 ( 3.011 -3.011 -9.342) 10.266 4.991 ( -2.608 2.608 -9.095) 9.814 5.142 ( 7.802 -7.802 3.899) 11.702 5.228 ( 1.188 -1.188 3.730) 4.090 5.528 ( -5.776 5.776 13.007) 15.359 5.583 ( -5.619 5.619 11.056) 13.616 6.531 ( 3.655 -3.655 -6.824) 8.561 6.611 ( 2.150 -2.150 -3.020) 4.285 6.741 ( -3.569 3.569 -1.666) 5.315 7.144 ( 1.794 -1.794 -14.296) 14.520 7.229 ( 2.757 -2.757 -11.629) 12.265 7.301 ( -2.208 2.208 -13.581) 13.935 7.408 ( 2.569 -2.569 -1.210) 3.830 7.921 ( -3.166 3.166 -8.678) 9.764 7.979 ( 12.811 -12.811 -4.632) 18.700 8.203 ( 2.387 -2.387 5.993) 6.878 8.205 ( 0.192 -0.192 6.859) 6.865 8.750 ( -1.372 1.372 -4.483) 4.885 8.916 ( 0.551 -0.551 4.828) 4.890 8.932 ( -0.096 0.096 4.941) 4.943 9.288 ( 3.934 -3.934 -14.254) 15.302 9.673 ( -0.138 0.138 -20.763) 20.764 10.100 ( 7.998 -7.998 -1.505) 11.411 10.268 ( -3.895 3.895 -4.765) 7.283 11.028 ( -6.838 6.838 9.036) 13.235 11.275 ( 0.842 -0.842 17.623) 17.663 12.189 ( -0.430 0.430 -4.876) 4.914 12.243 ( -3.542 3.542 -4.344) 6.630 12.699 ( 1.740 -1.740 -6.929) 7.353 12.816 ( 5.614 -5.614 -5.329) 9.561 12.915 ( 2.568 -2.568 0.079) 3.632 13.109 ( -5.882 5.882 -6.319) 10.447 13.442 ( 2.830 -2.830 10.512) 11.248 14.127 ( -0.431 0.431 3.470) 3.523 14.246 ( -1.899 1.899 1.319) 2.992 14.551 ( -0.158 0.158 -0.616) 0.656 16.281 ( 1.441 -1.441 9.287) 9.508 16.421 ( -9.687 9.687 9.534) 16.690 16.772 ( -6.415 6.415 28.644) 30.046 18.569 ( 1.872 -1.872 -12.691) 12.964 18.646 ( -2.930 2.930 -9.985) 10.810 19.882 ( 7.230 -7.230 -10.562) 14.701 19.916 ( 8.849 -8.849 -9.912) 15.964 20.181 ( -4.927 4.927 -5.918) 9.141 21.661 ( 12.270 -12.270 6.406) 18.498 22.437 ( -3.833 3.833 -0.835) 5.484 22.552 ( -0.832 0.832 6.085) 6.198 22.661 ( -7.083 7.083 4.790) 11.103 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 0.706 -0.706 2.962) 3.126 1.236 ( 0.682 -0.682 0.726) 1.208 1.973 ( 2.046 -2.046 23.836) 24.012 2.067 ( -3.084 3.084 22.304) 22.727 2.114 ( 0.589 -0.589 27.269) 27.282 3.398 ( 3.098 -3.098 -9.115) 10.113 3.535 ( -12.246 12.246 7.538) 18.888 3.651 ( -2.799 2.799 2.139) 4.499 3.899 ( -5.008 5.008 7.056) 9.997 4.116 ( -13.477 13.477 37.608) 42.161 4.273 ( -8.797 8.797 0.032) 12.441 4.565 ( -3.894 3.894 10.172) 11.567 4.730 ( 5.372 -5.372 -1.035) 7.667 5.016 ( -4.910 4.910 9.117) 11.460 5.047 ( 2.313 -2.313 6.439) 7.223 5.305 ( -5.572 5.572 -2.614) 8.302 5.757 ( 0.867 -0.867 11.263) 11.330 5.801 ( -2.424 2.424 7.012) 7.805 6.403 ( -0.724 0.724 -7.074) 7.148 6.525 ( 2.125 -2.125 -3.486) 4.602 6.812 ( -2.893 2.893 1.070) 4.229 6.927 ( 0.305 -0.305 -14.588) 14.594 7.019 ( 2.366 -2.366 -11.741) 12.208 7.128 ( 1.660 -1.660 -18.109) 18.260 7.277 ( 5.601 -5.601 -3.534) 8.674 7.589 ( 15.419 -15.419 -0.577) 21.814 7.918 ( -5.224 5.224 -8.835) 11.517 8.196 ( 3.792 -3.792 5.139) 7.427 8.273 ( 0.958 -0.958 6.559) 6.698 8.728 ( -1.376 1.376 -4.591) 4.986 8.941 ( 2.639 -2.639 -3.703) 5.257 8.954 ( 1.185 -1.185 5.183) 5.447 9.034 ( 2.298 -2.298 -9.169) 9.728 9.521 ( -4.118 4.118 -11.711) 13.079 9.880 ( 8.239 -8.239 -2.158) 11.850 10.293 ( -3.498 3.498 -5.904) 7.703 11.292 ( -5.361 5.361 9.052) 11.808 11.449 ( 1.065 -1.065 14.936) 15.012 12.151 ( -1.211 1.211 -4.108) 4.451 12.270 ( -1.364 1.364 -1.841) 2.667 12.577 ( 1.270 -1.270 -7.013) 7.239 12.640 ( 2.923 -2.923 -6.142) 7.403 12.844 ( 1.768 -1.768 -2.656) 3.647 13.169 ( -4.919 4.919 -5.459) 8.843 13.478 ( 4.950 -4.950 11.385) 13.366 14.165 ( 0.248 -0.248 2.608) 2.631 14.324 ( -3.075 3.075 1.366) 4.558 14.537 ( -0.078 0.078 -2.327) 2.330 16.352 ( 2.374 -2.374 9.985) 10.534 16.859 ( -16.267 16.267 10.932) 25.470 17.317 ( -8.496 8.496 30.635) 32.907 18.302 ( 4.979 -4.979 -18.322) 19.628 18.578 ( 1.055 -1.055 -6.857) 7.018 19.531 ( 9.312 -9.312 -15.499) 20.339 19.601 ( 5.640 -5.640 -8.858) 11.920 20.227 ( -4.608 4.608 -5.743) 8.687 21.467 ( 12.045 -12.045 10.704) 20.118 22.528 ( -4.520 4.520 -1.651) 6.602 22.633 ( -0.386 0.386 4.576) 4.608 22.851 ( -4.912 4.912 2.585) 7.412 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 0.620 -0.620 -0.537) 1.029 1.242 ( 0.652 -0.652 2.797) 2.945 2.102 ( 6.667 -6.667 15.216) 17.900 2.303 ( 1.574 -1.574 12.487) 12.684 2.335 ( 9.225 -9.225 28.347) 31.205 3.251 ( 0.053 -0.053 -6.323) 6.324 3.708 ( -3.569 3.569 -1.608) 5.298 3.718 ( -2.167 2.167 -2.559) 3.993 4.090 ( -2.988 2.988 5.314) 6.790 4.326 ( -3.154 3.154 -6.296) 7.716 4.541 ( 3.482 -3.482 -1.088) 5.043 4.608 ( 5.447 -5.447 4.075) 8.715 4.886 ( -8.559 8.559 21.067) 24.297 5.230 ( -5.493 5.493 9.016) 11.901 5.335 ( 0.793 -0.793 0.469) 1.216 5.385 ( -8.813 8.813 7.804) 14.705 5.698 ( 10.265 -10.265 1.797) 14.628 5.817 ( 2.637 -2.637 -0.031) 3.729 6.380 ( -3.009 3.009 -5.502) 6.956 6.439 ( -0.103 0.103 -4.742) 4.744 6.836 ( -2.662 2.662 -10.495) 11.149 6.862 ( -0.145 0.145 -3.779) 3.785 6.881 ( -1.518 1.518 -9.553) 9.791 6.936 ( -2.831 2.831 0.098) 4.005 7.116 ( 2.717 -2.717 -1.774) 4.232 7.301 ( 10.331 -10.331 4.703) 15.349 7.951 ( -5.582 5.582 -7.429) 10.841 8.155 ( 3.333 -3.333 2.662) 5.413 8.308 ( 2.021 -2.021 5.102) 5.848 8.717 ( -1.900 1.900 -3.103) 4.105 8.785 ( -1.274 1.274 -11.205) 11.349 8.963 ( 0.473 -0.473 -2.562) 2.648 8.990 ( 1.450 -1.450 6.212) 6.542 9.585 ( -5.075 5.075 2.041) 7.462 9.670 ( 5.435 -5.435 -5.308) 9.341 10.295 ( -3.257 3.257 -7.157) 8.511 11.453 ( -0.040 0.040 5.938) 5.938 11.557 ( 3.828 -3.828 11.883) 13.058 12.174 ( -3.037 3.037 0.004) 4.295 12.243 ( 2.239 -2.239 -1.413) 3.468 12.502 ( -2.103 2.103 -5.814) 6.530 12.543 ( 0.086 -0.086 -4.099) 4.100 12.785 ( -0.858 0.858 -4.997) 5.142 13.215 ( -4.070 4.070 -4.623) 7.383 13.478 ( 6.296 -6.296 10.972) 14.130 14.180 ( 0.563 -0.563 1.689) 1.867 14.400 ( -1.525 1.525 0.666) 2.257 14.505 ( -0.813 0.813 -3.737) 3.910 16.395 ( 3.831 -3.831 9.382) 10.835 17.398 ( -17.090 17.090 9.801) 26.081 17.656 ( 4.940 -4.940 -7.117) 9.973 18.101 ( -3.778 3.778 12.134) 13.258 18.373 ( 13.743 -13.743 0.291) 19.438 19.216 ( -3.330 3.330 -21.128) 21.646 19.444 ( 0.570 -0.570 -4.155) 4.232 20.257 ( -3.691 3.691 -6.094) 8.023 21.362 ( 9.237 -9.237 14.463) 19.489 22.593 ( -2.903 2.903 -2.777) 4.957 22.669 ( 0.832 -0.832 2.194) 2.490 22.947 ( -1.870 1.870 -0.214) 2.653 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.427 -0.427 -1.105) 1.259 1.258 ( 0.903 -0.903 2.918) 3.185 2.016 ( 11.367 -11.367 6.381) 17.296 2.255 ( 7.477 -7.477 -1.334) 10.657 2.339 ( 19.163 -19.163 29.230) 39.860 3.289 ( -5.796 5.796 0.004) 8.197 3.682 ( 0.139 -0.139 -5.947) 5.950 3.688 ( 1.588 -1.588 -6.554) 6.928 4.051 ( 6.467 -6.467 -1.577) 9.281 4.353 ( 7.681 -7.681 -18.767) 21.684 4.435 ( -6.428 6.428 2.582) 9.450 4.642 ( -1.731 1.731 7.983) 8.350 4.745 ( 19.255 -19.255 -0.882) 27.245 5.179 ( 9.830 -9.830 -0.489) 13.910 5.245 ( 12.859 -12.859 -3.687) 18.556 5.452 ( 2.435 -2.435 -3.941) 5.234 5.547 ( -1.958 1.958 -5.161) 5.857 5.939 ( -0.618 0.618 14.251) 14.278 6.400 ( -3.138 3.138 -5.469) 7.043 6.427 ( -4.366 4.366 -2.344) 6.604 6.857 ( -6.136 6.136 -10.386) 13.534 6.884 ( -5.256 5.256 -1.052) 7.507 6.906 ( 3.571 -3.571 0.932) 5.135 7.011 ( -10.616 10.616 6.590) 16.395 7.211 ( -5.485 5.485 4.275) 8.857 7.271 ( -1.446 1.446 10.268) 10.470 7.999 ( -4.450 4.450 -4.912) 7.983 8.108 ( 2.202 -2.202 0.830) 3.222 8.298 ( 2.966 -2.966 3.374) 5.383 8.721 ( -1.735 1.735 -2.802) 3.724 8.819 ( -8.240 8.240 -3.758) 12.244 8.947 ( -1.566 1.566 -1.652) 2.763 9.018 ( 3.279 -3.279 6.722) 8.167 9.531 ( -1.353 1.353 -7.783) 8.015 9.762 ( -3.451 3.451 9.635) 10.801 10.281 ( -3.513 3.513 -8.720) 10.036 11.435 ( 4.520 -4.520 1.081) 6.484 11.522 ( 8.906 -8.906 7.133) 14.474 12.166 ( 0.606 -0.606 -3.608) 3.708 12.269 ( -1.869 1.869 4.202) 4.964 12.542 ( -2.903 2.903 -1.753) 4.464 12.544 ( -4.731 4.731 -1.481) 6.852 12.771 ( -3.018 3.018 -5.143) 6.684 13.258 ( -3.247 3.247 -2.633) 5.293 13.437 ( 6.755 -6.755 8.166) 12.567 14.179 ( 1.180 -1.180 1.607) 2.317 14.377 ( 1.432 -1.432 -3.427) 3.981 14.519 ( -2.111 2.111 -1.120) 3.188 16.390 ( 5.422 -5.422 8.363) 11.346 17.190 ( 11.597 -11.597 -23.073) 28.308 17.634 ( 12.090 -12.090 -0.098) 17.098 18.168 ( -3.452 3.452 7.237) 8.730 18.475 ( -4.825 4.825 18.195) 19.433 19.215 ( -14.639 14.639 -16.353) 26.383 19.496 ( -5.768 5.768 3.118) 8.733 20.256 ( -2.487 2.487 -6.264) 7.184 21.375 ( 5.285 -5.285 16.541) 18.151 22.593 ( -0.683 0.683 -4.373) 4.479 22.645 ( 2.237 -2.237 0.012) 3.163 22.934 ( 1.504 -1.504 -2.441) 3.237 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 1.844 -1.844 -1.555) 3.036 1.263 ( 1.545 -1.545 2.295) 3.169 1.730 ( 14.807 -14.807 -0.567) 20.948 1.987 ( 10.922 -10.922 -4.365) 16.050 2.111 ( 26.181 -26.181 22.027) 43.082 3.306 ( 20.365 -20.365 -26.726) 39.291 3.465 ( -6.464 6.464 0.872) 9.183 3.611 ( 0.986 -0.986 -2.964) 3.276 3.815 ( 12.447 -12.447 -2.985) 17.854 3.857 ( 7.295 -7.295 -1.478) 10.423 4.272 ( 18.108 -18.108 -6.492) 26.419 4.467 ( 12.204 -12.204 -0.625) 17.271 4.808 ( -4.198 4.198 7.904) 9.886 4.938 ( -0.149 0.149 -3.167) 3.174 5.087 ( 2.478 -2.478 9.671) 10.286 5.344 ( 2.187 -2.187 -7.423) 8.041 5.412 ( 1.991 -1.991 -13.521) 13.811 5.936 ( 12.778 -12.778 8.991) 20.184 6.434 ( -4.664 4.664 -3.114) 7.294 6.513 ( -4.480 4.480 -0.306) 6.342 6.837 ( 3.270 -3.270 0.970) 4.725 6.998 ( -11.906 11.906 -3.730) 17.245 7.069 ( -8.269 8.269 1.944) 11.854 7.284 ( -6.564 6.564 2.633) 9.649 7.368 ( -3.935 3.935 2.352) 6.042 7.586 ( -12.024 12.024 9.538) 19.496 8.039 ( -2.385 2.385 -2.237) 4.048 8.081 ( 0.792 -0.792 1.160) 1.612 8.251 ( 3.574 -3.574 1.910) 5.404 8.745 ( -2.421 2.421 -2.061) 3.997 8.922 ( 0.108 -0.108 1.586) 1.593 8.972 ( 5.005 -5.005 2.704) 7.577 9.093 ( -12.011 12.011 -0.762) 17.003 9.586 ( -8.986 8.986 -4.061) 13.341 9.965 ( -2.692 2.692 12.241) 12.819 10.254 ( -3.638 3.638 -10.223) 11.445 11.291 ( 7.221 -7.221 -0.923) 10.254 11.321 ( 11.606 -11.606 1.765) 16.508 12.148 ( -2.296 2.296 -3.127) 4.508 12.333 ( 0.367 -0.367 3.330) 3.370 12.626 ( -4.673 4.673 -0.216) 6.612 12.677 ( -5.944 5.944 2.127) 8.671 12.801 ( -3.764 3.764 -3.795) 6.538 13.302 ( -1.613 1.613 -0.228) 2.292 13.353 ( 6.115 -6.115 3.634) 9.381 14.159 ( 2.187 -2.187 1.485) 3.431 14.292 ( 1.624 -1.624 -3.581) 4.254 14.547 ( -0.878 0.878 -0.325) 1.283 16.343 ( 6.422 -6.422 7.854) 12.007 16.669 ( 10.600 -10.600 -18.291) 23.649 17.126 ( 23.153 -23.153 -1.768) 32.791 18.441 ( -9.358 9.358 2.185) 13.414 18.691 ( -1.820 1.820 6.456) 6.950 19.485 ( -18.270 18.270 -6.057) 26.538 19.758 ( -9.120 9.120 7.760) 15.052 20.232 ( -1.404 1.404 -5.137) 5.508 21.488 ( 1.013 -1.013 13.970) 14.043 22.527 ( 1.118 -1.118 -5.298) 5.529 22.571 ( 3.253 -3.253 -0.995) 4.706 22.826 ( 4.767 -4.767 -2.685) 7.256 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 13.238 -13.238 0.000) 18.721 1.207 ( 7.125 -7.125 0.000) 10.076 1.418 ( 7.800 -7.800 0.000) 11.030 1.613 ( 24.419 -24.419 0.000) 34.533 1.681 ( 12.174 -12.174 0.000) 17.216 2.342 ( 39.082 -39.082 0.000) 55.270 3.568 ( 1.313 -1.313 0.000) 1.857 3.603 ( -0.946 0.946 0.000) 1.337 3.650 ( 1.751 -1.751 0.000) 2.477 3.697 ( 5.174 -5.174 0.000) 7.317 3.841 ( 11.913 -11.913 0.000) 16.847 4.030 ( 18.414 -18.414 0.000) 26.041 5.009 ( -6.102 6.102 0.000) 8.629 5.025 ( -5.339 5.339 0.000) 7.551 5.172 ( -0.278 0.278 0.000) 0.393 5.226 ( 2.447 -2.447 0.000) 3.460 5.230 ( 2.281 -2.281 0.000) 3.225 5.632 ( 14.954 -14.954 0.000) 21.148 6.557 ( -6.040 6.040 0.000) 8.541 6.625 ( -4.274 4.274 0.000) 6.044 6.774 ( 2.250 -2.250 0.000) 3.181 7.241 ( -9.466 9.466 0.000) 13.387 7.263 ( -6.457 6.457 0.000) 9.132 7.407 ( -2.882 2.882 0.000) 4.076 7.453 ( -2.288 2.288 0.000) 3.236 7.921 ( -10.041 10.041 0.000) 14.200 8.059 ( -0.595 0.595 0.000) 0.842 8.108 ( -2.241 2.241 0.000) 3.169 8.176 ( 3.743 -3.743 0.000) 5.293 8.780 ( -1.708 1.708 0.000) 2.415 8.882 ( 3.197 -3.197 0.000) 4.521 8.906 ( 1.909 -1.909 0.000) 2.700 9.366 ( -9.944 9.944 0.000) 14.063 9.820 ( -11.815 11.815 0.000) 16.709 10.167 ( -4.355 4.355 0.000) 6.159 10.219 ( -2.117 2.117 0.000) 2.994 11.057 ( 10.734 -10.734 0.000) 15.179 11.090 ( 8.955 -8.955 0.000) 12.665 12.194 ( -3.254 3.254 0.000) 4.602 12.333 ( 1.073 -1.073 0.000) 1.518 12.742 ( -5.095 5.095 0.000) 7.206 12.849 ( -2.868 2.868 0.000) 4.055 12.849 ( -5.354 5.354 0.000) 7.571 13.247 ( 3.877 -3.877 0.000) 5.482 13.312 ( 1.040 -1.040 0.000) 1.471 14.109 ( 2.489 -2.489 0.000) 3.520 14.234 ( 1.402 -1.402 0.000) 1.982 14.554 ( 0.076 -0.076 0.000) 0.108 16.274 ( 5.934 -5.934 0.000) 8.392 16.306 ( 7.314 -7.314 0.000) 10.343 16.605 ( 18.852 -18.852 0.000) 26.661 18.634 ( -6.454 6.454 0.000) 9.127 18.758 ( -1.231 1.231 0.000) 1.741 19.863 ( -14.912 14.912 0.000) 21.088 20.024 ( -7.848 7.848 0.000) 11.099 20.218 ( -0.547 0.547 0.000) 0.773 21.610 ( -2.986 2.986 0.000) 4.223 22.448 ( 1.842 -1.842 0.000) 2.604 22.483 ( 3.241 -3.241 0.000) 4.583 22.663 ( 7.134 -7.134 0.000) 10.089 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -0.000 0.000 1.234) 1.234 1.257 ( -0.000 0.000 1.234) 1.234 1.887 ( -0.000 0.000 18.161) 18.161 2.049 ( -0.000 0.000 34.711) 34.711 2.049 ( -0.000 0.000 34.711) 34.711 3.120 ( -0.000 0.000 59.014) 59.014 3.486 ( 0.000 -0.000 -10.713) 10.713 3.594 ( -0.000 0.000 4.878) 4.878 3.738 ( -0.000 0.000 4.904) 4.904 3.982 ( -0.000 0.000 9.399) 9.399 3.982 ( -0.000 0.000 9.399) 9.399 4.265 ( -0.000 0.000 27.984) 27.984 4.832 ( 0.000 -0.000 -5.404) 5.404 4.832 ( 0.000 -0.000 -5.404) 5.404 5.368 ( -0.000 0.000 4.730) 4.730 5.368 ( -0.000 0.000 4.730) 4.730 5.536 ( -0.000 0.000 13.148) 13.148 5.617 ( -0.000 0.000 11.891) 11.891 6.566 ( 0.000 -0.000 -6.766) 6.766 6.597 ( 0.000 -0.000 -2.993) 2.993 6.597 ( 0.000 -0.000 -2.993) 2.993 6.974 ( 0.000 -0.000 -18.797) 18.797 7.084 ( 0.000 -0.000 -16.496) 16.496 7.084 ( 0.000 -0.000 -16.496) 16.496 7.446 ( -0.000 0.000 0.310) 0.310 7.771 ( 0.000 -0.000 -9.461) 9.461 8.086 ( 0.000 -0.000 -7.316) 7.316 8.296 ( -0.000 0.000 7.699) 7.699 8.296 ( -0.000 0.000 7.699) 7.699 8.681 ( 0.000 -0.000 -4.588) 4.588 8.996 ( -0.000 0.000 6.679) 6.679 8.996 ( -0.000 0.000 6.679) 6.679 9.146 ( 0.000 -0.000 -18.174) 18.174 9.399 ( 0.000 -0.000 -22.684) 22.684 10.158 ( 0.000 -0.000 -5.291) 5.291 10.158 ( 0.000 -0.000 -5.291) 5.291 11.076 ( -0.000 0.000 13.428) 13.428 11.501 ( -0.000 0.000 17.054) 17.054 12.133 ( 0.000 -0.000 -3.829) 3.829 12.133 ( 0.000 -0.000 -3.829) 3.829 12.634 ( 0.000 -0.000 -7.588) 7.588 12.791 ( 0.000 -0.000 -16.209) 16.209 12.952 ( 0.000 -0.000 -0.823) 0.823 12.952 ( 0.000 -0.000 -0.823) 0.823 13.607 ( -0.000 0.000 11.488) 11.488 14.166 ( -0.000 0.000 4.203) 4.203 14.242 ( -0.000 0.000 1.412) 1.412 14.535 ( 0.000 -0.000 -1.860) 1.860 16.441 ( -0.000 0.000 13.193) 13.193 16.441 ( -0.000 0.000 13.193) 13.193 17.070 ( -0.000 0.000 34.606) 34.606 18.422 ( 0.000 -0.000 -16.449) 16.449 18.422 ( 0.000 -0.000 -16.449) 16.449 19.905 ( 0.000 -0.000 -14.376) 14.376 19.957 ( 0.000 -0.000 -6.366) 6.366 19.957 ( 0.000 -0.000 -6.366) 6.366 21.892 ( -0.000 0.000 4.698) 4.698 22.380 ( 0.000 -0.000 -1.478) 1.478 22.622 ( -0.000 0.000 6.609) 6.609 22.622 ( -0.000 0.000 6.609) 6.609 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 0.584 -0.584 -0.095) 0.832 1.264 ( 0.021 -0.021 0.974) 0.975 2.141 ( -2.935 2.935 17.445) 17.932 2.388 ( 4.329 -4.329 29.406) 30.037 2.547 ( -5.846 5.846 33.844) 34.839 3.323 ( 1.724 -1.724 -12.651) 12.884 3.638 ( 6.129 -6.129 26.324) 27.715 3.652 ( 0.086 -0.086 3.689) 3.691 3.851 ( -4.571 4.571 4.705) 7.995 4.092 ( -5.044 5.044 -3.907) 8.134 4.261 ( -12.959 12.959 24.558) 30.643 4.564 ( 0.735 -0.735 13.267) 13.308 4.829 ( 1.171 -1.171 7.163) 7.352 4.984 ( -8.865 8.865 15.456) 19.902 5.272 ( 7.983 -7.983 7.165) 13.372 5.352 ( 3.772 -3.772 6.210) 8.186 5.803 ( -3.472 3.472 6.417) 8.080 5.821 ( -6.165 6.165 10.924) 13.977 6.371 ( 4.747 -4.747 -6.281) 9.193 6.529 ( 2.900 -2.900 -5.947) 7.224 6.683 ( -6.060 6.060 -3.590) 9.292 6.719 ( -0.247 0.247 -19.762) 19.765 6.871 ( 0.385 -0.385 -16.935) 16.944 6.903 ( -1.442 1.442 -18.789) 18.900 7.394 ( 4.557 -4.557 -0.232) 6.449 7.700 ( -3.320 3.320 -9.008) 10.158 7.884 ( 9.761 -9.761 -2.347) 14.003 8.351 ( 3.066 -3.066 5.783) 7.228 8.376 ( 0.766 -0.766 6.863) 6.948 8.636 ( -0.871 0.871 -5.417) 5.555 8.876 ( 3.014 -3.014 -18.100) 18.595 9.018 ( 2.512 -2.512 -4.180) 5.486 9.065 ( 1.277 -1.277 7.437) 7.653 9.260 ( -6.912 6.912 -6.957) 11.999 10.006 ( 6.052 -6.052 -6.270) 10.610 10.130 ( -3.291 3.291 -7.048) 8.446 11.310 ( -4.430 4.430 14.415) 15.717 11.673 ( 1.647 -1.647 15.832) 16.002 12.092 ( 0.009 -0.009 -3.029) 3.029 12.150 ( -3.998 3.998 -3.039) 6.419 12.525 ( 1.320 -1.320 -8.051) 8.265 12.573 ( 0.870 -0.870 -14.388) 14.440 12.896 ( 3.160 -3.160 -1.592) 4.744 12.989 ( -4.022 4.022 -3.877) 6.883 13.717 ( 2.679 -2.679 12.368) 12.936 14.214 ( 0.553 -0.553 3.431) 3.519 14.273 ( -1.908 1.908 0.830) 2.824 14.501 ( 0.146 -0.146 -3.813) 3.819 16.577 ( 2.932 -2.932 15.469) 16.015 16.719 ( -8.590 8.590 15.417) 19.629 17.552 ( -4.110 4.110 34.762) 35.244 18.174 ( 2.584 -2.584 -19.125) 19.471 18.293 ( -6.797 6.797 -19.045) 21.334 19.609 ( 5.589 -5.589 -13.861) 15.957 19.726 ( 12.962 -12.962 -5.511) 19.141 20.000 ( -6.371 6.371 -7.841) 11.944 21.851 ( 8.239 -8.239 8.865) 14.641 22.393 ( -3.500 3.500 -3.134) 5.858 22.693 ( 0.209 -0.209 5.226) 5.234 22.765 ( -4.745 4.745 3.819) 7.720 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 0.929 -0.929 -0.583) 1.437 1.284 ( -0.142 0.142 1.936) 1.946 2.390 ( -1.274 1.274 13.203) 13.326 2.523 ( 9.432 -9.432 20.577) 24.522 2.998 ( 3.557 -3.557 27.927) 28.377 3.162 ( -0.624 0.624 -3.806) 3.906 3.651 ( 0.060 -0.060 -3.634) 3.635 3.667 ( 2.195 -2.195 3.557) 4.721 4.039 ( -5.940 5.940 3.982) 9.296 4.148 ( -5.856 5.856 -5.279) 9.821 4.534 ( 1.296 -1.296 -5.883) 6.162 4.810 ( 7.189 -7.189 4.096) 10.961 4.988 ( -9.658 9.658 32.993) 35.709 5.271 ( -2.004 2.004 2.139) 3.551 5.316 ( 0.318 -0.318 14.989) 14.996 5.477 ( -1.279 1.279 17.116) 17.211 5.873 ( 1.183 -1.183 1.199) 2.058 5.931 ( 5.714 -5.714 2.976) 8.612 6.263 ( -1.227 1.227 -3.703) 4.089 6.346 ( -1.074 1.074 -11.075) 11.179 6.589 ( -3.773 3.773 -12.982) 14.036 6.670 ( -3.390 3.390 -15.923) 16.629 6.699 ( -0.751 0.751 -17.280) 17.313 6.846 ( -6.849 6.849 1.467) 9.796 7.240 ( 7.333 -7.333 -0.248) 10.374 7.636 ( 11.866 -11.866 5.111) 17.542 7.717 ( -6.015 6.015 -7.049) 11.047 8.297 ( 5.215 -5.215 3.114) 8.006 8.415 ( 1.864 -1.864 4.776) 5.455 8.542 ( -1.923 1.923 -14.428) 14.683 8.690 ( 0.390 -0.390 -5.421) 5.449 8.898 ( -0.659 0.659 -7.515) 7.572 9.120 ( 1.675 -1.675 8.225) 8.559 9.463 ( -8.414 8.414 5.647) 13.171 9.753 ( 7.858 -7.858 -7.834) 13.597 10.124 ( -3.379 3.379 -7.858) 9.197 11.548 ( -0.736 0.736 11.300) 11.348 11.801 ( 2.908 -2.908 14.330) 14.909 12.093 ( -3.135 3.135 -0.241) 4.440 12.215 ( -3.297 3.297 -2.179) 5.147 12.386 ( 1.109 -1.109 -9.280) 9.411 12.441 ( -2.058 2.058 -10.321) 10.723 12.787 ( 3.707 -3.707 -1.922) 5.584 13.041 ( -4.717 4.717 -4.619) 8.114 13.765 ( 5.716 -5.716 11.823) 14.322 14.221 ( 0.847 -0.847 1.904) 2.250 14.349 ( -3.330 3.330 0.612) 4.749 14.438 ( 0.348 -0.348 -5.744) 5.765 16.665 ( 5.452 -5.452 16.005) 17.765 17.177 ( -13.605 13.605 15.243) 24.547 17.678 ( 8.160 -8.160 -16.444) 20.089 18.202 ( -6.168 6.168 25.802) 27.237 18.289 ( -10.730 10.730 -16.569) 22.468 19.256 ( 19.507 -19.507 -6.678) 28.384 19.370 ( 0.699 -0.699 -12.290) 12.329 20.053 ( -5.652 5.652 -7.313) 10.834 21.761 ( 9.425 -9.425 12.144) 18.032 22.453 ( -4.814 4.814 -4.506) 8.163 22.726 ( 1.145 -1.145 2.945) 3.360 22.889 ( -3.082 3.082 0.879) 4.447 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.834 -0.834 -0.526) 1.291 1.307 ( 0.343 -0.343 1.862) 1.924 2.423 ( 13.721 -13.721 9.028) 21.402 2.428 ( 6.745 -6.745 3.058) 10.017 3.057 ( -1.197 1.197 4.304) 4.625 3.270 ( 11.272 -11.272 26.271) 30.730 3.600 ( -0.996 0.996 -4.992) 5.187 3.651 ( 1.010 -1.010 -3.338) 3.631 4.142 ( 0.694 -0.694 0.196) 1.000 4.290 ( -7.701 7.701 1.152) 10.951 4.294 ( 6.406 -6.406 -18.553) 20.647 4.704 ( 2.862 -2.862 2.831) 4.939 5.127 ( 11.440 -11.440 3.955) 16.655 5.327 ( -0.291 0.291 -2.434) 2.469 5.431 ( 3.021 -3.021 7.127) 8.310 5.616 ( 9.164 -9.164 8.823) 15.677 5.658 ( 14.958 -14.958 -4.142) 21.555 5.992 ( -8.482 8.482 15.658) 19.724 6.256 ( -1.988 1.988 -9.127) 9.550 6.309 ( -3.559 3.559 -0.298) 5.043 6.530 ( -6.039 6.039 -17.012) 19.035 6.654 ( -7.730 7.730 -7.226) 13.104 6.789 ( -13.341 13.341 2.102) 18.984 7.043 ( -0.798 0.798 4.210) 4.359 7.100 ( -1.294 1.294 -0.812) 2.002 7.457 ( 8.362 -8.362 6.137) 13.324 7.808 ( -6.736 6.736 -3.659) 10.205 8.202 ( 4.580 -4.580 1.083) 6.568 8.400 ( 2.788 -2.788 2.231) 4.530 8.514 ( -8.211 8.211 -8.340) 14.296 8.663 ( -1.575 1.575 -1.976) 2.977 8.883 ( -2.228 2.228 -2.203) 3.845 9.190 ( 1.474 -1.474 9.860) 10.078 9.471 ( 6.159 -6.159 -10.169) 13.389 9.745 ( -7.755 7.755 8.372) 13.797 10.097 ( -2.351 2.351 -8.198) 8.846 11.572 ( 4.765 -4.765 3.021) 7.385 11.838 ( 7.766 -7.766 10.101) 14.921 12.159 ( 2.625 -2.625 -5.323) 6.490 12.244 ( -4.844 4.844 5.670) 8.892 12.370 ( -6.227 6.227 -3.727) 9.562 12.415 ( -4.159 4.159 -6.587) 8.831 12.705 ( 0.952 -0.952 -1.591) 2.084 13.112 ( -5.224 5.224 -2.907) 7.939 13.711 ( 8.095 -8.095 6.685) 13.257 14.234 ( 0.749 -0.749 3.332) 3.496 14.352 ( 0.856 -0.856 -5.691) 5.818 14.436 ( -3.582 3.582 -0.393) 5.082 16.695 ( 7.627 -7.627 15.001) 18.476 17.203 ( 11.095 -11.095 -20.165) 25.550 17.636 ( -10.301 10.301 7.950) 16.595 18.406 ( -3.268 3.268 2.849) 5.430 18.598 ( -2.341 2.341 16.996) 17.316 18.733 ( 7.417 -7.417 -15.966) 19.103 19.337 ( -7.466 7.466 -4.685) 11.552 20.095 ( -4.327 4.327 -5.309) 8.101 21.699 ( 7.239 -7.239 10.363) 14.567 22.495 ( -2.946 2.946 -4.211) 5.923 22.707 ( 2.294 -2.294 0.876) 3.360 22.930 ( -0.348 0.348 -0.614) 0.787 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 0.730 -0.730 0.000) 1.032 1.304 ( 0.905 -0.905 0.000) 1.280 2.113 ( 15.971 -15.971 0.000) 22.586 2.221 ( 10.392 -10.392 0.000) 14.697 2.935 ( 24.404 -24.404 0.000) 34.513 3.303 ( -5.825 5.825 0.000) 8.237 3.470 ( 8.652 -8.652 0.000) 12.236 3.593 ( -0.624 0.624 0.000) 0.882 3.985 ( 7.313 -7.313 0.000) 10.342 4.031 ( 7.289 -7.289 0.000) 10.309 4.486 ( -6.925 6.925 0.000) 9.793 4.756 ( -4.385 4.385 0.000) 6.201 4.769 ( 21.062 -21.062 0.000) 29.787 5.185 ( 19.435 -19.435 0.000) 27.485 5.316 ( 0.444 -0.444 0.000) 0.628 5.337 ( 10.625 -10.625 0.000) 15.026 5.386 ( 4.023 -4.023 0.000) 5.690 6.230 ( 3.656 -3.656 0.000) 5.171 6.293 ( -4.066 4.066 0.000) 5.751 6.396 ( -4.375 4.375 0.000) 6.186 6.643 ( -14.164 14.164 0.000) 20.030 6.836 ( -8.584 8.584 0.000) 12.139 6.962 ( 3.200 -3.200 0.000) 4.526 7.105 ( -10.408 10.408 0.000) 14.719 7.262 ( -6.208 6.208 0.000) 8.780 7.434 ( -3.887 3.887 0.000) 5.496 7.934 ( -5.249 5.249 0.000) 7.423 8.123 ( 2.402 -2.402 0.000) 3.396 8.342 ( 3.175 -3.175 0.000) 4.489 8.665 ( -4.203 4.203 0.000) 5.944 8.770 ( -11.444 11.444 0.000) 16.184 8.919 ( -1.446 1.446 0.000) 2.046 9.161 ( 8.383 -8.383 0.000) 11.856 9.372 ( -5.895 5.895 0.000) 8.337 10.004 ( -7.206 7.206 0.000) 10.191 10.054 ( -0.746 0.746 0.000) 1.055 11.450 ( 6.363 -6.363 0.000) 8.999 11.637 ( 12.663 -12.663 0.000) 17.908 12.101 ( -0.180 0.180 0.000) 0.254 12.349 ( -0.997 0.997 0.000) 1.410 12.501 ( -5.586 5.586 0.000) 7.900 12.516 ( -7.377 7.377 0.000) 10.433 12.710 ( -2.015 2.015 0.000) 2.849 13.217 ( -4.671 4.671 0.000) 6.605 13.553 ( 8.105 -8.105 0.000) 11.462 14.234 ( 2.368 -2.368 0.000) 3.348 14.287 ( 0.518 -0.518 0.000) 0.732 14.506 ( -2.431 2.431 0.000) 3.437 16.632 ( 8.442 -8.442 0.000) 11.939 16.766 ( 11.322 -11.322 0.000) 16.011 17.633 ( 16.227 -16.227 0.000) 22.948 18.311 ( -0.366 0.366 0.000) 0.518 18.708 ( -0.503 0.503 0.000) 0.711 18.945 ( -21.842 21.842 0.000) 30.890 19.562 ( -10.887 10.887 0.000) 15.396 20.145 ( -2.820 2.820 0.000) 3.989 21.637 ( 3.982 -3.982 0.000) 5.632 22.503 ( -0.320 0.320 0.000) 0.452 22.645 ( 3.159 -3.159 0.000) 4.468 22.899 ( 2.442 -2.442 0.000) 3.453 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 0.000 -0.000 -0.380) 0.380 1.260 ( 0.000 -0.000 -0.380) 0.380 2.335 ( -0.000 0.000 19.272) 19.272 2.793 ( -0.000 0.000 27.368) 27.368 2.793 ( -0.000 0.000 27.368) 27.368 3.178 ( 0.000 -0.000 -15.090) 15.090 3.724 ( -0.000 0.000 5.529) 5.529 3.829 ( -0.000 0.000 2.216) 2.216 3.921 ( 0.000 -0.000 -13.207) 13.207 3.921 ( 0.000 -0.000 -13.207) 13.207 4.423 ( -0.000 0.000 50.001) 50.001 4.952 ( -0.000 0.000 27.912) 27.912 4.979 ( -0.000 0.000 13.612) 13.612 4.979 ( -0.000 0.000 13.612) 13.612 5.468 ( -0.000 0.000 5.976) 5.976 5.468 ( -0.000 0.000 5.976) 5.976 5.822 ( -0.000 0.000 2.985) 2.985 5.855 ( -0.000 0.000 13.178) 13.178 6.378 ( 0.000 -0.000 -8.993) 8.993 6.418 ( 0.000 -0.000 -27.961) 27.961 6.507 ( 0.000 -0.000 -10.085) 10.085 6.507 ( 0.000 -0.000 -10.085) 10.085 6.687 ( 0.000 -0.000 -11.030) 11.030 6.687 ( 0.000 -0.000 -11.030) 11.030 7.446 ( 0.000 -0.000 -0.089) 0.089 7.569 ( 0.000 -0.000 -6.852) 6.852 7.976 ( -0.000 0.000 0.068) 0.068 8.461 ( -0.000 0.000 5.476) 5.476 8.461 ( -0.000 0.000 5.476) 5.476 8.551 ( 0.000 -0.000 -10.413) 10.413 8.705 ( 0.000 -0.000 -12.963) 12.963 8.930 ( 0.000 -0.000 -15.836) 15.836 9.171 ( -0.000 0.000 7.408) 7.408 9.171 ( -0.000 0.000 7.408) 7.408 9.999 ( 0.000 -0.000 -7.275) 7.275 9.999 ( 0.000 -0.000 -7.275) 7.275 11.445 ( -0.000 0.000 17.418) 17.418 11.878 ( -0.000 0.000 14.671) 14.671 12.072 ( 0.000 -0.000 -1.390) 1.390 12.072 ( 0.000 -0.000 -1.390) 1.390 12.360 ( 0.000 -0.000 -19.577) 19.577 12.439 ( 0.000 -0.000 -9.102) 9.102 12.914 ( 0.000 -0.000 -1.922) 1.922 12.914 ( 0.000 -0.000 -1.922) 1.922 13.892 ( -0.000 0.000 12.143) 12.143 14.257 ( 0.000 -0.000 -0.829) 0.829 14.262 ( -0.000 0.000 3.650) 3.650 14.451 ( 0.000 -0.000 -5.076) 5.076 16.817 ( -0.000 0.000 17.910) 17.910 16.817 ( -0.000 0.000 17.910) 17.910 17.945 ( -0.000 0.000 37.573) 37.573 17.959 ( 0.000 -0.000 -21.312) 21.312 17.959 ( 0.000 -0.000 -21.312) 21.312 19.457 ( 0.000 -0.000 -23.601) 23.601 19.850 ( 0.000 -0.000 -2.686) 2.686 19.850 ( 0.000 -0.000 -2.686) 2.686 22.028 ( -0.000 0.000 6.560) 6.560 22.315 ( 0.000 -0.000 -4.161) 4.161 22.753 ( -0.000 0.000 4.094) 4.094 22.753 ( -0.000 0.000 4.094) 4.094 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 0.692 -0.692 -0.339) 1.036 1.274 ( -1.310 1.310 0.093) 1.855 2.563 ( 0.029 -0.029 17.669) 17.669 2.976 ( 0.703 -0.703 -15.707) 15.739 2.977 ( 8.279 -8.279 18.250) 21.683 3.219 ( -9.596 9.596 21.659) 25.560 3.638 ( 3.691 -3.691 -6.898) 8.651 3.728 ( 1.197 -1.197 -11.338) 11.464 3.921 ( -5.915 5.915 0.817) 8.405 3.937 ( -7.385 7.385 -2.516) 10.743 4.769 ( 13.415 -13.415 17.754) 25.983 5.030 ( 6.309 -6.309 4.488) 9.988 5.181 ( -6.635 6.635 28.560) 30.062 5.278 ( -0.472 0.472 5.501) 5.542 5.538 ( 2.270 -2.270 13.989) 14.353 5.648 ( -1.220 1.220 13.471) 13.581 5.870 ( -5.725 5.725 4.885) 9.456 6.031 ( -0.317 0.317 6.797) 6.811 6.073 ( -1.566 1.566 -26.080) 26.174 6.236 ( 1.459 -1.459 -5.110) 5.511 6.347 ( -2.075 2.075 -18.770) 18.998 6.375 ( -3.877 3.877 -16.771) 17.644 6.581 ( 3.597 -3.597 -4.471) 6.773 6.692 ( -5.231 5.231 -0.817) 7.443 7.395 ( 4.977 -4.977 0.315) 7.045 7.534 ( -3.366 3.366 -4.243) 6.376 7.944 ( 6.986 -6.986 8.132) 12.797 8.335 ( 0.703 -0.703 -17.253) 17.281 8.452 ( 4.324 -4.324 2.484) 6.601 8.498 ( 1.117 -1.117 2.886) 3.290 8.655 ( 0.075 -0.075 -1.267) 1.271 8.776 ( -1.154 1.154 -8.133) 8.295 9.237 ( 0.865 -0.865 5.585) 5.718 9.341 ( -7.002 7.002 5.237) 11.201 9.844 ( 6.168 -6.168 -5.580) 10.355 9.962 ( -2.955 2.955 -5.520) 6.924 11.686 ( -1.115 1.115 16.174) 16.251 12.020 ( 1.561 -1.561 13.133) 13.318 12.032 ( -0.310 0.310 -3.692) 3.718 12.106 ( -3.208 3.208 -0.621) 4.579 12.206 ( -4.606 4.606 -13.573) 15.055 12.306 ( 1.428 -1.428 -10.505) 10.697 12.858 ( 2.961 -2.961 -1.092) 4.327 12.921 ( -2.203 2.203 -1.678) 3.539 14.004 ( 2.759 -2.759 10.986) 11.658 14.228 ( -0.278 0.278 -3.740) 3.761 14.307 ( -0.617 0.617 2.491) 2.639 14.385 ( 0.311 -0.311 -4.691) 4.711 16.984 ( 3.669 -3.669 16.986) 17.760 17.118 ( -7.310 7.310 16.130) 19.159 17.637 ( 6.088 -6.088 -18.659) 20.550 17.817 ( -8.393 8.393 -18.202) 21.730 18.434 ( -3.791 3.791 33.155) 33.586 19.151 ( -0.589 0.589 -25.031) 25.045 19.649 ( 14.319 -14.319 -1.407) 20.299 19.875 ( -3.703 3.703 -2.435) 5.775 22.055 ( 5.240 -5.240 7.362) 10.446 22.288 ( -3.523 3.523 -5.082) 7.117 22.781 ( 0.793 -0.793 1.991) 2.285 22.831 ( -2.826 2.826 1.485) 4.264 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 1.021 -1.021 0.000) 1.444 1.308 ( -1.057 1.057 0.000) 1.495 2.623 ( 6.271 -6.271 0.000) 8.869 2.816 ( 13.426 -13.426 0.000) 18.988 2.907 ( -5.511 5.511 0.000) 7.793 3.548 ( -0.007 0.007 0.000) 0.010 3.609 ( 0.438 -0.438 0.000) 0.620 3.640 ( -6.790 6.790 0.000) 9.602 4.077 ( -5.609 5.609 0.000) 7.932 4.108 ( -7.889 7.889 0.000) 11.157 4.444 ( 17.907 -17.907 0.000) 25.324 4.860 ( 8.197 -8.197 0.000) 11.593 5.282 ( -0.207 0.207 0.000) 0.293 5.394 ( 7.190 -7.190 0.000) 10.168 5.573 ( 3.452 -3.452 0.000) 4.881 5.815 ( -7.141 7.141 0.000) 10.098 5.930 ( 9.456 -9.456 0.000) 13.372 5.970 ( -8.092 8.092 0.000) 11.443 6.053 ( 6.423 -6.423 0.000) 9.083 6.251 ( -2.286 2.286 0.000) 3.233 6.371 ( -8.313 8.313 0.000) 11.757 6.403 ( -7.496 7.496 0.000) 10.601 6.458 ( -4.650 4.650 0.000) 6.577 6.869 ( -9.112 9.112 0.000) 12.887 7.241 ( 7.295 -7.295 0.000) 10.317 7.627 ( -6.169 6.169 0.000) 8.724 7.755 ( 12.302 -12.302 0.000) 17.398 8.289 ( -5.356 5.356 0.000) 7.575 8.339 ( 5.899 -5.899 0.000) 8.342 8.475 ( 2.206 -2.206 0.000) 3.119 8.628 ( -0.010 0.010 0.000) 0.015 8.801 ( -3.132 3.132 0.000) 4.429 9.261 ( 0.146 -0.146 0.000) 0.207 9.581 ( -9.571 9.571 0.000) 13.535 9.612 ( 9.521 -9.521 0.000) 13.464 9.995 ( -2.528 2.528 0.000) 3.575 11.715 ( 4.984 -4.984 0.000) 7.048 12.085 ( 5.094 -5.094 0.000) 7.204 12.149 ( 1.496 -1.496 0.000) 2.116 12.158 ( -8.562 8.562 0.000) 12.108 12.201 ( -5.456 5.456 0.000) 7.716 12.222 ( -4.063 4.063 0.000) 5.746 12.763 ( 4.009 -4.009 0.000) 5.669 12.982 ( -3.987 3.987 0.000) 5.638 13.947 ( 7.537 -7.537 0.000) 10.659 14.249 ( -2.690 2.690 0.000) 3.804 14.315 ( 1.076 -1.076 0.000) 1.522 14.368 ( -1.801 1.801 0.000) 2.547 16.999 ( 6.211 -6.211 0.000) 8.784 17.295 ( 10.002 -10.002 0.000) 14.145 17.448 ( -10.423 10.423 0.000) 14.740 17.989 ( -16.309 16.309 0.000) 23.064 18.732 ( 1.451 -1.451 0.000) 2.052 19.058 ( -9.557 9.557 0.000) 13.515 19.186 ( 22.764 -22.764 0.000) 32.193 19.957 ( -4.534 4.534 0.000) 6.412 21.939 ( 7.733 -7.733 0.000) 10.935 22.371 ( -5.028 5.028 0.000) 7.111 22.762 ( 1.705 -1.705 0.000) 2.411 22.899 ( -2.077 2.077 0.000) 2.937 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -0.000 0.000 0.000) 0.000 1.253 ( -0.000 0.000 0.000) 0.000 2.782 ( 0.000 -0.000 -18.102) 18.102 2.782 ( -0.000 0.000 18.102) 18.102 3.238 ( -0.000 0.000 0.000) 0.000 3.238 ( -0.000 0.000 0.000) 0.000 3.625 ( -0.000 0.000 0.000) 0.000 3.625 ( -0.000 0.000 0.000) 0.000 3.826 ( 0.000 -0.000 -2.507) 2.507 3.826 ( -0.000 0.000 2.507) 2.507 5.149 ( -0.000 0.000 0.000) 0.000 5.149 ( -0.000 0.000 0.000) 0.000 5.341 ( 0.000 -0.000 -12.879) 12.879 5.341 ( -0.000 0.000 12.879) 12.879 5.671 ( -0.000 0.000 0.000) 0.000 5.671 ( -0.000 0.000 0.000) 0.000 5.795 ( 0.000 -0.000 -9.140) 9.140 5.795 ( -0.000 0.000 9.140) 9.140 6.142 ( 0.000 -0.000 -10.946) 10.946 6.142 ( -0.000 0.000 10.946) 10.946 6.198 ( -0.000 0.000 0.000) 0.000 6.198 ( -0.000 0.000 0.000) 0.000 6.624 ( -0.000 0.000 0.000) 0.000 6.624 ( -0.000 0.000 0.000) 0.000 7.464 ( 0.000 -0.000 -2.166) 2.166 7.464 ( -0.000 0.000 2.166) 2.166 8.158 ( 0.000 -0.000 -14.978) 14.978 8.158 ( -0.000 0.000 14.978) 14.978 8.529 ( -0.000 0.000 0.000) 0.000 8.529 ( -0.000 0.000 0.000) 0.000 8.676 ( 0.000 -0.000 -5.489) 5.489 8.676 ( -0.000 0.000 5.489) 5.489 9.281 ( -0.000 0.000 0.000) 0.000 9.281 ( -0.000 0.000 0.000) 0.000 9.889 ( -0.000 0.000 0.000) 0.000 9.889 ( -0.000 0.000 0.000) 0.000 11.889 ( 0.000 -0.000 -19.719) 19.719 11.889 ( -0.000 0.000 19.719) 19.719 12.058 ( -0.000 0.000 0.000) 0.000 12.058 ( -0.000 0.000 0.000) 0.000 12.192 ( 0.000 -0.000 -11.834) 11.834 12.192 ( -0.000 0.000 11.834) 11.834 12.887 ( -0.000 0.000 0.000) 0.000 12.887 ( -0.000 0.000 0.000) 0.000 14.151 ( 0.000 -0.000 -8.662) 8.662 14.151 ( -0.000 0.000 8.662) 8.662 14.340 ( 0.000 -0.000 -3.446) 3.446 14.340 ( -0.000 0.000 3.446) 3.446 17.156 ( -0.000 0.000 0.000) 0.000 17.156 ( -0.000 0.000 0.000) 0.000 17.575 ( 0.000 -0.000 -0.000) 0.000 17.575 ( 0.000 -0.000 -0.000) 0.000 18.788 ( 0.000 -0.000 -32.518) 32.518 18.788 ( -0.000 0.000 32.518) 32.518 19.820 ( -0.000 0.000 0.000) 0.000 19.820 ( -0.000 0.000 0.000) 0.000 22.186 ( 0.000 -0.000 -6.415) 6.415 22.186 ( -0.000 0.000 6.415) 6.415 22.803 ( -0.000 0.000 0.000) 0.000 22.803 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -0.000 -2.811 3.240) 4.289 1.275 ( -0.000 1.281 0.844) 1.534 1.935 ( -0.000 1.481 26.330) 26.372 2.027 ( -0.000 4.241 21.834) 22.242 2.331 ( -0.000 21.828 30.894) 37.827 3.250 ( -0.000 8.867 33.707) 34.854 3.433 ( 0.000 -4.224 -10.251) 11.087 3.607 ( -0.000 0.432 2.865) 2.897 3.840 ( -0.000 7.570 6.214) 9.794 3.917 ( -0.000 -1.701 14.824) 14.921 4.237 ( -0.000 19.611 19.186) 27.435 4.453 ( -0.000 10.040 9.729) 13.980 4.879 ( -0.000 4.821 4.422) 6.542 4.883 ( 0.000 -0.169 -4.195) 4.198 5.130 ( 0.000 -3.362 2.554) 4.223 5.334 ( -0.000 -1.781 5.066) 5.370 5.493 ( -0.000 -6.097 13.868) 15.149 5.941 ( -0.000 17.680 9.482) 20.063 6.405 ( 0.000 -5.914 -6.559) 8.831 6.526 ( 0.000 -5.292 -3.138) 6.153 6.780 ( -0.000 7.202 -2.698) 7.691 6.899 ( 0.000 -6.321 -17.360) 18.475 7.027 ( 0.000 -4.769 -14.334) 15.107 7.180 ( 0.000 6.166 -17.362) 18.424 7.351 ( 0.000 -7.871 -1.191) 7.961 7.793 ( 0.000 -13.802 -2.783) 14.080 7.862 ( 0.000 1.283 -9.722) 9.806 8.247 ( -0.000 -5.745 7.509) 9.455 8.294 ( -0.000 0.555 5.621) 5.649 8.694 ( 0.000 0.452 -4.734) 4.756 8.960 ( 0.000 -2.239 2.137) 3.095 9.020 ( 0.000 -0.965 -0.099) 0.970 9.043 ( 0.000 -4.911 -8.728) 10.015 9.435 ( 0.000 1.180 -16.847) 16.888 10.106 ( 0.000 -3.595 -2.700) 4.496 10.124 ( 0.000 -3.024 -6.013) 6.731 11.232 ( -0.000 11.198 10.162) 15.121 11.480 ( -0.000 0.362 16.728) 16.731 12.115 ( 0.000 -1.044 -2.954) 3.133 12.254 ( -0.000 7.300 -5.229) 8.979 12.597 ( 0.000 -2.907 -7.018) 7.596 12.679 ( 0.000 -6.189 -9.522) 11.356 12.847 ( 0.000 -7.363 0.906) 7.419 13.121 ( -0.000 9.497 -7.372) 12.023 13.548 ( -0.000 -4.163 12.256) 12.944 14.185 ( -0.000 1.543 3.650) 3.963 14.262 ( -0.000 1.302 0.855) 1.558 14.534 ( 0.000 -0.296 -2.175) 2.195 16.487 ( -0.000 3.928 12.020) 12.646 16.540 ( -0.000 7.536 12.613) 14.693 17.228 ( -0.000 13.290 31.607) 34.288 18.387 ( 0.000 -2.995 -14.219) 14.531 18.545 ( 0.000 8.472 -16.479) 18.529 19.550 ( 0.000 -22.543 -10.257) 24.766 19.828 ( 0.000 -9.879 -7.381) 12.332 20.101 ( 0.000 5.131 -9.027) 10.384 21.703 ( 0.000 -8.974 8.365) 12.268 22.435 ( -0.000 3.974 -2.030) 4.463 22.621 ( -0.000 0.003 6.465) 6.465 22.777 ( -0.000 7.921 3.302) 8.582 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -0.394 -1.720 1.879) 2.578 1.285 ( 1.760 1.216 0.565) 2.212 2.234 ( 0.310 4.001 17.270) 17.730 2.319 ( 4.043 0.967 23.090) 23.461 2.788 ( 19.838 14.843 28.406) 37.693 3.252 ( 0.048 -3.862 -10.323) 11.022 3.583 ( -5.129 1.446 5.583) 7.718 3.647 ( -2.874 -0.584 1.200) 3.168 4.024 ( -1.603 8.221 5.990) 10.297 4.174 ( -12.037 3.531 7.771) 14.756 4.465 ( -3.178 -5.366 -0.168) 6.239 4.681 ( -0.651 10.806 5.868) 12.314 4.835 ( 5.661 2.093 12.164) 13.579 5.203 ( -5.628 9.595 10.702) 15.436 5.230 ( 1.451 10.961 11.539) 15.981 5.362 ( 4.850 2.719 11.089) 12.404 5.662 ( -8.005 -6.348 12.269) 15.966 6.083 ( 12.564 4.807 -0.195) 13.453 6.298 ( -3.114 -1.131 -5.968) 6.826 6.409 ( 0.131 -6.116 -6.701) 9.073 6.653 ( -11.110 -3.981 -14.470) 18.672 6.790 ( -2.070 -4.388 -14.899) 15.669 6.863 ( -0.544 5.157 -3.522) 6.269 7.016 ( 4.641 5.959 -15.676) 17.401 7.204 ( 2.921 -10.620 -0.558) 11.029 7.566 ( 8.444 -13.363 4.762) 16.509 7.812 ( -4.196 4.698 -10.592) 12.323 8.242 ( 2.915 -5.725 6.821) 9.370 8.353 ( 1.013 0.380 4.504) 4.632 8.639 ( -3.446 -1.330 -8.882) 9.619 8.752 ( -1.064 -6.414 -10.961) 12.744 8.927 ( -1.576 -2.784 -3.428) 4.689 9.123 ( 7.950 3.806 6.102) 10.721 9.393 ( -9.395 3.124 -1.742) 10.053 9.881 ( 10.841 -4.530 -5.990) 13.188 10.142 ( -9.154 -1.595 -5.694) 10.898 11.463 ( 0.474 6.146 9.770) 11.553 11.673 ( 4.286 3.636 14.621) 15.664 12.103 ( -2.565 1.485 -1.435) 3.293 12.269 ( 0.196 3.651 -3.943) 5.378 12.467 ( -0.722 -3.011 -8.686) 9.222 12.518 ( -1.180 -4.025 -7.427) 8.529 12.775 ( 0.114 -5.687 0.345) 5.699 13.124 ( -2.539 4.799 -8.264) 9.888 13.635 ( 4.759 -2.148 12.938) 13.952 14.215 ( 2.612 0.633 2.130) 3.429 14.321 ( -4.603 1.766 0.813) 4.997 14.489 ( -0.289 -1.095 -4.251) 4.399 16.574 ( 11.001 2.549 12.893) 17.139 16.953 ( -17.708 10.382 13.852) 24.763 17.704 ( 0.435 5.329 15.731) 16.615 18.180 ( 7.821 5.495 -5.155) 10.860 18.479 ( -5.636 7.844 -15.226) 18.031 19.165 ( 0.310 -24.476 -7.613) 25.635 19.551 ( 7.500 -8.209 -7.453) 13.385 20.094 ( -8.006 2.708 -9.690) 12.858 21.665 ( 11.397 -4.414 11.683) 16.907 22.480 ( -5.262 3.108 -4.067) 7.341 22.689 ( 0.613 -0.132 5.009) 5.048 22.889 ( -1.950 4.008 0.980) 4.563 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 0.589 0.000 0.589) 0.832 1.284 ( 1.521 0.000 1.521) 2.151 2.373 ( 10.417 0.000 10.417) 14.732 2.449 ( 12.467 0.000 12.467) 17.631 2.910 ( 24.313 -0.000 24.313) 34.383 3.158 ( -2.353 0.000 -2.353) 3.328 3.655 ( -2.911 0.000 -2.911) 4.117 3.655 ( -2.985 -0.000 -2.985) 4.221 4.146 ( 1.085 0.000 1.085) 1.535 4.264 ( -3.242 0.000 -3.242) 4.585 4.484 ( -2.539 0.000 -2.539) 3.591 4.676 ( 4.214 0.000 4.214) 5.959 5.057 ( 3.884 -0.000 3.884) 5.492 5.304 ( -2.579 0.000 -2.579) 3.648 5.456 ( 9.634 0.000 9.634) 13.624 5.480 ( 6.564 -0.000 6.564) 9.283 5.793 ( 9.331 0.000 9.331) 13.196 5.860 ( 3.108 0.000 3.108) 4.395 6.306 ( -3.380 0.000 -3.380) 4.781 6.332 ( -5.803 0.000 -5.803) 8.207 6.638 ( -11.701 0.000 -11.701) 16.547 6.647 ( -9.388 0.000 -9.388) 13.276 6.811 ( -6.594 0.000 -6.594) 9.325 7.008 ( -6.525 0.000 -6.525) 9.228 7.066 ( 7.057 0.000 7.057) 9.981 7.457 ( 10.806 0.000 10.806) 15.282 7.804 ( -8.441 0.000 -8.441) 11.937 8.227 ( 4.950 0.000 4.950) 7.000 8.378 ( 3.001 0.000 3.001) 4.244 8.565 ( -11.081 0.000 -11.081) 15.670 8.680 ( -2.034 0.000 -2.034) 2.877 8.892 ( -4.026 0.000 -4.026) 5.694 9.123 ( 6.738 0.000 6.738) 9.528 9.577 ( -1.996 0.000 -1.996) 2.823 9.651 ( 1.260 0.000 1.260) 1.782 10.154 ( -7.145 0.000 -7.145) 10.104 11.561 ( 5.751 0.000 5.751) 8.133 11.760 ( 9.789 0.000 9.789) 13.844 12.183 ( -1.073 0.000 -1.073) 1.517 12.211 ( -0.815 -0.000 -0.815) 1.153 12.397 ( -6.556 -0.000 -6.556) 9.271 12.449 ( -4.578 0.000 -4.578) 6.475 12.738 ( -0.055 -0.000 -0.055) 0.078 13.116 ( -6.155 0.000 -6.155) 8.704 13.674 ( 10.288 0.000 10.288) 14.550 14.213 ( 1.669 0.000 1.669) 2.360 14.395 ( -0.807 0.000 -0.807) 1.142 14.429 ( -4.241 0.000 -4.241) 5.998 16.602 ( 12.210 0.000 12.210) 17.267 17.446 ( -4.504 0.000 -4.504) 6.370 17.488 ( -2.284 -0.000 -2.284) 3.230 18.290 ( -1.351 0.000 -1.351) 1.910 18.541 ( 14.247 -0.000 14.247) 20.148 18.854 ( -11.361 0.000 -11.361) 16.066 19.402 ( -2.070 0.000 -2.070) 2.927 20.102 ( -9.556 0.000 -9.556) 13.514 21.636 ( 13.777 0.000 13.777) 19.484 22.509 ( -5.613 0.000 -5.613) 7.938 22.715 ( 2.735 0.000 2.735) 3.868 22.931 ( -1.190 0.000 -1.190) 1.682 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 0.000 -0.886 0.854) 1.231 1.278 ( -0.000 1.358 -0.366) 1.407 2.367 ( -0.000 2.784 17.010) 17.237 2.741 ( -0.000 -3.778 28.762) 29.009 2.967 ( -0.000 13.364 21.429) 25.255 3.143 ( 0.000 -2.339 -13.596) 13.795 3.658 ( 0.000 -2.711 -0.717) 2.804 3.728 ( 0.000 -9.552 2.794) 9.952 3.961 ( -0.000 9.415 3.457) 10.029 4.077 ( -0.000 9.043 -4.306) 10.016 4.626 ( -0.000 10.965 17.052) 20.273 4.631 ( -0.000 -13.680 16.143) 21.159 5.032 ( -0.000 -1.232 11.877) 11.941 5.187 ( -0.000 3.434 7.462) 8.214 5.340 ( -0.000 1.379 17.864) 17.917 5.557 ( -0.000 8.304 18.832) 20.582 5.776 ( -0.000 -3.497 7.015) 7.838 6.064 ( -0.000 10.894 2.889) 11.271 6.250 ( 0.000 -5.472 -7.678) 9.428 6.365 ( 0.000 -3.275 -22.534) 22.771 6.468 ( 0.000 -4.793 -2.789) 5.545 6.591 ( 0.000 -0.184 -20.396) 20.397 6.737 ( 0.000 4.881 -5.198) 7.130 6.752 ( 0.000 5.988 -17.153) 18.168 7.357 ( 0.000 -7.272 1.823) 7.497 7.612 ( 0.000 3.214 -8.948) 9.508 7.823 ( 0.000 -10.233 5.022) 11.399 8.410 ( -0.000 -4.531 5.488) 7.117 8.411 ( -0.000 -1.989 3.779) 4.270 8.497 ( 0.000 -4.331 -16.147) 16.718 8.695 ( 0.000 -1.326 -5.636) 5.790 8.872 ( 0.000 -2.875 -10.120) 10.521 9.243 ( -0.000 5.413 8.867) 10.389 9.253 ( -0.000 4.265 3.009) 5.220 9.949 ( 0.000 -4.173 -7.808) 8.853 9.992 ( 0.000 -0.284 -6.693) 6.699 11.538 ( -0.000 6.167 15.064) 16.277 11.853 ( -0.000 -0.175 14.624) 14.625 12.056 ( 0.000 -0.198 -2.510) 2.518 12.155 ( -0.000 5.448 -2.666) 6.066 12.379 ( 0.000 -1.803 -12.675) 12.803 12.425 ( 0.000 0.282 -10.023) 10.027 12.857 ( 0.000 -4.548 0.085) 4.549 12.962 ( 0.000 3.630 -5.486) 6.578 13.850 ( -0.000 -2.766 12.853) 13.147 14.261 ( 0.000 0.375 -1.659) 1.701 14.269 ( -0.000 0.595 3.225) 3.280 14.442 ( 0.000 -0.746 -5.217) 5.270 16.836 ( -0.000 1.541 16.908) 16.978 16.899 ( -0.000 6.301 17.196) 18.314 17.827 ( 0.000 -5.161 -3.597) 6.291 18.051 ( 0.000 6.695 -23.091) 24.042 18.175 ( -0.000 13.424 18.465) 22.828 19.317 ( 0.000 -13.041 -12.461) 18.038 19.705 ( 0.000 -11.339 -2.890) 11.701 19.843 ( 0.000 1.641 -10.539) 10.666 21.937 ( -0.000 -5.515 10.535) 11.891 22.348 ( 0.000 2.446 -5.490) 6.010 22.756 ( -0.000 0.106 4.558) 4.559 22.831 ( -0.000 4.696 1.217) 4.851 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 1.920 0.129 0.412) 1.968 1.297 ( -1.067 0.484 0.366) 1.227 2.559 ( 3.959 -0.279 11.996) 12.636 2.869 ( 19.439 -1.234 16.684) 25.647 2.955 ( -3.897 -0.725 -11.000) 11.693 3.374 ( -6.148 3.013 14.837) 16.340 3.591 ( 0.062 0.049 -3.975) 3.976 3.645 ( -1.216 -3.991 -1.253) 4.356 4.115 ( -1.431 7.424 1.669) 7.742 4.154 ( -2.082 7.563 -1.843) 8.058 4.540 ( 13.825 -5.315 3.439) 15.205 4.812 ( 1.500 -6.908 4.626) 8.448 5.145 ( -6.488 -5.207 9.377) 12.535 5.221 ( -5.331 -3.372 -1.870) 6.579 5.648 ( 0.119 1.156 10.286) 10.352 5.688 ( 14.145 6.176 13.656) 20.609 5.980 ( 0.388 2.531 13.213) 13.459 6.035 ( 11.461 0.429 1.127) 11.524 6.133 ( -4.619 1.471 -10.837) 11.872 6.233 ( -2.338 1.857 -2.300) 3.769 6.387 ( -9.190 0.971 -14.454) 17.156 6.455 ( -3.056 -3.254 -2.033) 4.906 6.577 ( -1.349 6.993 -16.755) 18.206 6.784 ( -12.834 1.232 -5.816) 14.144 7.266 ( 8.391 -4.494 3.790) 10.246 7.595 ( -8.737 1.331 -6.524) 10.985 7.761 ( 12.224 -5.400 9.840) 16.595 8.295 ( -8.835 -1.613 -13.587) 16.287 8.361 ( 6.139 -2.199 2.590) 7.017 8.446 ( -0.122 -1.972 2.475) 3.167 8.651 ( 0.904 -0.349 -1.426) 1.724 8.785 ( -4.796 -0.402 -5.042) 6.970 9.273 ( 6.367 2.152 6.352) 9.248 9.493 ( -9.380 4.175 3.764) 10.935 9.723 ( 10.243 -2.998 -3.948) 11.379 9.985 ( -7.428 -0.304 -6.474) 9.858 11.717 ( 6.188 0.986 9.298) 11.212 11.972 ( 3.657 -1.576 9.518) 10.317 12.095 ( -7.156 4.180 1.232) 8.378 12.197 ( 0.120 0.382 -3.217) 3.242 12.237 ( -3.310 0.298 -7.267) 7.991 12.332 ( -1.483 2.390 -8.006) 8.486 12.786 ( 4.471 -2.323 0.478) 5.061 12.965 ( -5.804 1.221 -4.172) 7.252 13.924 ( 7.653 -2.635 9.961) 12.834 14.232 ( -1.554 0.012 -1.707) 2.308 14.327 ( -3.042 0.745 -0.626) 3.193 14.374 ( 0.005 -0.508 -3.225) 3.265 16.934 ( 12.101 -0.863 16.118) 20.174 17.300 ( -14.157 6.768 11.456) 19.428 17.510 ( 12.689 -4.719 -14.513) 19.847 17.986 ( -18.216 4.294 -17.084) 25.340 18.644 ( 1.170 14.315 23.019) 27.132 19.041 ( 4.414 -14.627 -5.875) 16.369 19.382 ( 15.335 -2.669 -6.898) 17.026 19.856 ( -14.985 -2.946 -7.304) 16.929 21.947 ( 10.921 -2.616 9.831) 14.925 22.347 ( -7.964 1.089 -6.073) 10.074 22.783 ( 3.258 0.428 2.504) 4.131 22.890 ( -2.451 1.582 -0.485) 2.957 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 2.326 0.934 0.000) 2.507 1.309 ( -0.569 -0.893 -0.000) 1.059 2.470 ( 11.800 -5.910 0.000) 13.197 2.671 ( 26.972 0.297 0.000) 26.973 3.029 ( -10.076 4.650 -0.000) 11.097 3.393 ( 4.997 -16.510 -0.000) 17.250 3.602 ( 1.670 1.237 0.000) 2.078 3.626 ( 0.671 -0.428 0.000) 0.795 4.146 ( 2.427 -2.994 -0.000) 3.854 4.222 ( 2.492 -1.758 0.000) 3.050 4.351 ( 9.539 8.928 0.000) 13.066 4.744 ( 3.447 -0.228 0.000) 3.454 5.086 ( 5.008 -11.592 -0.000) 12.628 5.228 ( -5.204 -2.610 -0.000) 5.822 5.527 ( 13.268 -5.869 0.000) 14.508 5.756 ( 23.460 -6.553 0.000) 24.358 5.756 ( 13.909 -4.805 0.000) 14.715 6.141 ( -11.840 5.464 -0.000) 13.039 6.181 ( -1.057 5.241 0.000) 5.347 6.304 ( -3.315 4.902 0.000) 5.917 6.325 ( -7.151 -1.691 -0.000) 7.349 6.525 ( -16.875 4.339 -0.000) 17.424 6.764 ( -12.556 6.538 -0.000) 14.156 6.915 ( -17.884 -5.299 -0.000) 18.653 7.175 ( 8.905 4.067 0.000) 9.790 7.630 ( 12.888 3.123 0.000) 13.261 7.687 ( -10.831 -1.477 -0.000) 10.931 8.294 ( 8.039 3.030 0.000) 8.591 8.384 ( -13.210 3.346 -0.000) 13.627 8.422 ( 0.472 -1.248 -0.000) 1.334 8.651 ( -1.378 1.703 0.000) 2.190 8.832 ( -6.580 0.630 -0.000) 6.610 9.295 ( 1.752 0.986 0.000) 2.010 9.398 ( 9.811 -7.560 0.000) 12.386 9.805 ( -7.942 7.904 -0.000) 11.205 10.001 ( -4.956 -0.900 -0.000) 5.037 11.641 ( 10.410 -2.381 0.000) 10.679 11.936 ( 11.013 -6.536 0.000) 12.806 12.086 ( -1.928 -2.520 -0.000) 3.173 12.263 ( -3.590 -2.115 -0.000) 4.167 12.289 ( -10.346 4.753 -0.000) 11.386 12.379 ( -5.373 5.344 -0.000) 7.578 12.743 ( 3.438 3.208 0.000) 4.702 13.031 ( -8.615 -0.695 -0.000) 8.643 13.823 ( 12.613 -1.856 0.000) 12.748 14.270 ( -2.739 -0.200 -0.000) 2.746 14.289 ( 2.190 -1.056 0.000) 2.431 14.414 ( -4.699 1.657 -0.000) 4.983 16.891 ( 13.221 -3.216 0.000) 13.607 17.079 ( 14.891 -8.371 0.000) 17.082 17.675 ( -10.510 8.043 -0.000) 13.235 18.185 ( -27.205 -1.618 -0.000) 27.253 18.605 ( 21.262 -22.345 -0.000) 30.844 18.911 ( 3.626 16.865 0.000) 17.250 19.379 ( -3.075 14.622 0.000) 14.942 19.937 ( -14.306 -4.505 -0.000) 14.998 21.852 ( 12.623 0.520 0.000) 12.634 22.403 ( -7.472 -1.479 -0.000) 7.617 22.752 ( 4.825 0.338 0.000) 4.837 22.910 ( -1.225 -1.434 -0.000) 1.886 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 0.000 0.803 -0.376) 0.887 1.265 ( 0.000 0.803 0.376) 0.887 2.769 ( 0.000 -0.867 -16.459) 16.482 2.769 ( 0.000 -0.867 16.459) 16.482 3.245 ( 0.000 0.697 -6.083) 6.123 3.245 ( 0.000 0.697 6.083) 6.123 3.591 ( 0.000 -0.925 -4.605) 4.697 3.591 ( 0.000 -0.925 4.605) 4.697 4.004 ( -0.000 10.968 -0.938) 11.008 4.004 ( -0.000 10.968 0.938) 11.008 4.912 ( 0.000 -12.013 -0.001) 12.013 4.912 ( 0.000 -12.013 0.001) 12.013 5.243 ( 0.000 -7.639 -2.164) 7.940 5.243 ( 0.000 -7.639 2.164) 7.940 5.783 ( 0.000 -0.155 -14.593) 14.593 5.783 ( 0.000 -0.155 14.593) 14.593 5.934 ( 0.000 12.873 -8.610) 15.487 5.934 ( 0.000 12.873 8.610) 15.487 6.157 ( 0.000 2.381 -5.589) 6.075 6.157 ( 0.000 2.381 5.589) 6.075 6.247 ( 0.000 3.856 -10.436) 11.126 6.247 ( 0.000 3.856 10.436) 11.126 6.601 ( 0.000 -2.799 -3.967) 4.854 6.601 ( 0.000 -2.799 3.967) 4.854 7.441 ( 0.000 -1.671 -4.702) 4.990 7.441 ( 0.000 -1.671 4.702) 4.990 8.078 ( 0.000 -5.032 -15.282) 16.089 8.078 ( 0.000 -5.032 15.282) 16.089 8.471 ( 0.000 -3.217 -0.299) 3.231 8.471 ( 0.000 -3.217 0.299) 3.231 8.688 ( 0.000 0.032 -3.320) 3.320 8.688 ( 0.000 0.032 3.320) 3.320 9.355 ( 0.000 4.739 -0.728) 4.794 9.355 ( 0.000 4.739 0.728) 4.794 9.855 ( 0.000 -2.247 -1.263) 2.578 9.855 ( 0.000 -2.247 1.263) 2.578 11.899 ( 0.000 1.105 -12.867) 12.914 11.899 ( 0.000 1.105 12.867) 12.914 12.142 ( 0.000 1.445 -4.608) 4.829 12.142 ( -0.000 1.445 4.608) 4.829 12.175 ( 0.000 2.674 -10.674) 11.004 12.175 ( -0.000 2.674 10.674) 11.004 12.874 ( 0.000 -1.056 -1.477) 1.816 12.874 ( 0.000 -1.056 1.477) 1.816 14.129 ( 0.000 -1.468 -9.437) 9.551 14.129 ( 0.000 -1.468 9.437) 9.551 14.339 ( 0.000 -0.122 -3.012) 3.014 14.339 ( 0.000 -0.122 3.012) 3.014 17.191 ( 0.000 2.216 -3.717) 4.327 17.191 ( 0.000 2.216 3.717) 4.327 17.597 ( 0.000 1.520 -5.158) 5.377 17.597 ( 0.000 1.520 5.158) 5.377 18.847 ( 0.000 4.713 -26.764) 27.176 18.847 ( 0.000 4.713 26.764) 27.176 19.693 ( 0.000 -9.212 -0.769) 9.244 19.693 ( 0.000 -9.212 0.769) 9.244 22.174 ( 0.000 -0.764 -8.387) 8.421 22.174 ( 0.000 -0.764 8.387) 8.421 22.829 ( 0.000 1.629 -1.234) 2.043 22.829 ( 0.000 1.629 1.234) 2.043 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 0.000 -0.000 -1.875) 1.875 1.278 ( 0.000 -0.000 1.875) 1.875 2.756 ( 0.000 -0.000 -11.547) 11.547 2.756 ( 0.000 -0.000 11.547) 11.547 3.260 ( 0.000 -0.000 -17.871) 17.871 3.260 ( 0.000 0.000 17.871) 17.871 3.584 ( 0.000 -0.000 -0.880) 0.880 3.584 ( 0.000 -0.000 0.880) 0.880 4.176 ( 0.000 0.000 -0.885) 0.885 4.176 ( 0.000 -0.000 0.885) 0.885 4.749 ( 0.000 -0.000 -9.510) 9.510 4.749 ( 0.000 0.000 9.510) 9.510 5.115 ( 0.000 0.000 -1.559) 1.559 5.115 ( 0.000 -0.000 1.559) 1.559 5.773 ( 0.000 0.000 -10.128) 10.128 5.773 ( 0.000 0.000 10.128) 10.128 6.085 ( 0.000 -0.000 -16.542) 16.542 6.085 ( 0.000 0.000 16.542) 16.542 6.192 ( 0.000 -0.000 -3.162) 3.162 6.192 ( 0.000 -0.000 3.162) 3.162 6.445 ( 0.000 -0.000 -4.138) 4.138 6.445 ( 0.000 -0.000 4.138) 4.138 6.449 ( 0.000 0.000 -9.052) 9.052 6.449 ( 0.000 0.000 9.052) 9.052 7.413 ( 0.000 -0.000 -10.277) 10.277 7.413 ( 0.000 -0.000 10.277) 10.277 8.005 ( 0.000 -0.000 -15.691) 15.691 8.005 ( 0.000 -0.000 15.691) 15.691 8.430 ( 0.000 -0.000 -2.391) 2.391 8.430 ( 0.000 -0.000 2.391) 2.391 8.680 ( 0.000 -0.000 -4.168) 4.168 8.680 ( 0.000 -0.000 4.168) 4.168 9.426 ( 0.000 0.000 -6.555) 6.555 9.426 ( 0.000 -0.000 6.555) 6.555 9.820 ( 0.000 -0.000 -8.205) 8.205 9.820 ( 0.000 -0.000 8.205) 8.205 11.921 ( 0.000 -0.000 -11.295) 11.295 11.921 ( 0.000 -0.000 11.295) 11.295 12.114 ( 0.000 -0.000 -4.188) 4.188 12.114 ( 0.000 0.000 4.188) 4.188 12.262 ( 0.000 -0.000 -3.628) 3.628 12.262 ( 0.000 -0.000 3.628) 3.628 12.854 ( 0.000 0.000 -5.722) 5.722 12.854 ( 0.000 -0.000 5.722) 5.722 14.107 ( 0.000 -0.000 -9.981) 9.981 14.107 ( 0.000 -0.000 9.981) 9.981 14.337 ( 0.000 -0.000 -1.924) 1.924 14.337 ( 0.000 -0.000 1.924) 1.924 17.223 ( 0.000 -0.000 -11.224) 11.224 17.223 ( 0.000 -0.000 11.224) 11.224 17.621 ( 0.000 0.000 -16.610) 16.610 17.621 ( 0.000 0.000 16.610) 16.610 18.938 ( 0.000 -0.000 -3.424) 3.424 18.938 ( 0.000 -0.000 3.424) 3.424 19.534 ( 0.000 -0.000 -15.539) 15.539 19.534 ( 0.000 -0.000 15.539) 15.539 22.163 ( 0.000 -0.000 -11.763) 11.763 22.163 ( 0.000 -0.000 11.763) 11.763 22.853 ( 0.000 -0.000 -3.277) 3.277 22.853 ( 0.000 -0.000 3.277) 3.277 =================== 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 3/30720 10.0 200.563 200.563 200.563 0.000 0.000 -0.000 3/30720 20.0 38.157 38.157 38.157 0.000 0.000 -0.000 3/30720 30.0 25.137 25.137 25.137 0.000 0.000 -0.000 3/30720 40.0 20.374 20.374 20.374 0.000 0.000 -0.000 3/30720 50.0 17.268 17.268 17.268 0.000 0.000 -0.000 3/30720 60.0 14.928 14.928 14.928 0.000 0.000 -0.000 3/30720 70.0 13.096 13.096 13.096 0.000 0.000 -0.000 3/30720 80.0 11.632 11.632 11.632 0.000 0.000 -0.000 3/30720 90.0 10.442 10.442 10.442 0.000 0.000 -0.000 3/30720 100.0 9.459 9.459 9.459 0.000 0.000 -0.000 3/30720 110.0 8.636 8.636 8.636 0.000 0.000 -0.000 3/30720 120.0 7.939 7.939 7.939 0.000 0.000 -0.000 3/30720 130.0 7.343 7.343 7.343 0.000 0.000 -0.000 3/30720 140.0 6.829 6.829 6.829 0.000 0.000 -0.000 3/30720 150.0 6.381 6.381 6.381 0.000 0.000 -0.000 3/30720 160.0 5.989 5.989 5.989 0.000 0.000 -0.000 3/30720 170.0 5.642 5.642 5.642 0.000 0.000 -0.000 3/30720 180.0 5.334 5.334 5.334 0.000 0.000 -0.000 3/30720 190.0 5.058 5.058 5.058 0.000 0.000 -0.000 3/30720 200.0 4.810 4.810 4.810 0.000 0.000 -0.000 3/30720 210.0 4.585 4.585 4.585 0.000 0.000 -0.000 3/30720 220.0 4.381 4.381 4.381 0.000 0.000 -0.000 3/30720 230.0 4.195 4.195 4.195 0.000 0.000 -0.000 3/30720 240.0 4.024 4.024 4.024 0.000 0.000 -0.000 3/30720 250.0 3.867 3.867 3.867 0.000 0.000 -0.000 3/30720 260.0 3.722 3.722 3.722 0.000 0.000 -0.000 3/30720 270.0 3.587 3.587 3.587 0.000 0.000 -0.000 3/30720 280.0 3.462 3.462 3.462 0.000 0.000 -0.000 3/30720 290.0 3.346 3.346 3.346 0.000 0.000 -0.000 3/30720 300.0 3.237 3.237 3.237 0.000 0.000 -0.000 3/30720 310.0 3.136 3.136 3.136 0.000 0.000 -0.000 3/30720 320.0 3.040 3.040 3.040 0.000 0.000 -0.000 3/30720 330.0 2.950 2.950 2.950 0.000 0.000 -0.000 3/30720 340.0 2.866 2.866 2.866 0.000 0.000 -0.000 3/30720 350.0 2.786 2.786 2.786 0.000 0.000 -0.000 3/30720 360.0 2.710 2.710 2.710 0.000 0.000 -0.000 3/30720 370.0 2.639 2.639 2.639 0.000 0.000 -0.000 3/30720 380.0 2.571 2.571 2.571 0.000 0.000 -0.000 3/30720 390.0 2.507 2.507 2.507 0.000 0.000 -0.000 3/30720 400.0 2.446 2.446 2.446 0.000 0.000 -0.000 3/30720 410.0 2.387 2.387 2.387 0.000 0.000 -0.000 3/30720 420.0 2.332 2.332 2.332 0.000 0.000 -0.000 3/30720 430.0 2.279 2.279 2.279 0.000 0.000 -0.000 3/30720 440.0 2.228 2.228 2.228 0.000 0.000 -0.000 3/30720 450.0 2.180 2.180 2.180 0.000 0.000 -0.000 3/30720 460.0 2.133 2.133 2.133 0.000 0.000 -0.000 3/30720 470.0 2.089 2.089 2.089 0.000 0.000 -0.000 3/30720 480.0 2.046 2.046 2.046 0.000 0.000 -0.000 3/30720 490.0 2.005 2.005 2.005 0.000 0.000 -0.000 3/30720 500.0 1.966 1.966 1.966 0.000 0.000 -0.000 3/30720 510.0 1.928 1.928 1.928 0.000 0.000 -0.000 3/30720 520.0 1.892 1.892 1.892 0.000 0.000 -0.000 3/30720 530.0 1.856 1.856 1.856 0.000 0.000 -0.000 3/30720 540.0 1.823 1.823 1.823 0.000 0.000 -0.000 3/30720 550.0 1.790 1.790 1.790 0.000 0.000 -0.000 3/30720 560.0 1.759 1.759 1.759 0.000 0.000 -0.000 3/30720 570.0 1.728 1.728 1.728 0.000 0.000 -0.000 3/30720 580.0 1.699 1.699 1.699 0.000 0.000 -0.000 3/30720 590.0 1.671 1.671 1.671 0.000 0.000 -0.000 3/30720 600.0 1.643 1.643 1.643 0.000 0.000 -0.000 3/30720 610.0 1.617 1.617 1.617 0.000 0.000 -0.000 3/30720 620.0 1.591 1.591 1.591 0.000 0.000 -0.000 3/30720 630.0 1.566 1.566 1.566 0.000 0.000 -0.000 3/30720 640.0 1.542 1.542 1.542 0.000 0.000 -0.000 3/30720 650.0 1.519 1.519 1.519 0.000 0.000 -0.000 3/30720 660.0 1.496 1.496 1.496 0.000 0.000 -0.000 3/30720 670.0 1.474 1.474 1.474 0.000 0.000 -0.000 3/30720 680.0 1.452 1.452 1.452 0.000 0.000 -0.000 3/30720 690.0 1.432 1.432 1.432 0.000 0.000 -0.000 3/30720 700.0 1.411 1.411 1.411 0.000 0.000 -0.000 3/30720 710.0 1.392 1.392 1.392 0.000 0.000 -0.000 3/30720 720.0 1.373 1.373 1.373 0.000 0.000 -0.000 3/30720 730.0 1.354 1.354 1.354 0.000 0.000 -0.000 3/30720 740.0 1.336 1.336 1.336 0.000 0.000 -0.000 3/30720 750.0 1.318 1.318 1.318 0.000 0.000 -0.000 3/30720 760.0 1.301 1.301 1.301 0.000 0.000 -0.000 3/30720 770.0 1.285 1.285 1.285 0.000 0.000 -0.000 3/30720 780.0 1.268 1.268 1.268 0.000 0.000 -0.000 3/30720 790.0 1.252 1.252 1.252 0.000 0.000 -0.000 3/30720 800.0 1.237 1.237 1.237 0.000 0.000 -0.000 3/30720 810.0 1.222 1.222 1.222 0.000 0.000 -0.000 3/30720 820.0 1.207 1.207 1.207 0.000 0.000 -0.000 3/30720 830.0 1.193 1.193 1.193 0.000 0.000 -0.000 3/30720 840.0 1.179 1.179 1.179 0.000 0.000 -0.000 3/30720 850.0 1.165 1.165 1.165 0.000 0.000 -0.000 3/30720 860.0 1.151 1.151 1.151 0.000 0.000 -0.000 3/30720 870.0 1.138 1.138 1.138 0.000 0.000 -0.000 3/30720 880.0 1.125 1.125 1.125 0.000 0.000 -0.000 3/30720 890.0 1.113 1.113 1.113 0.000 0.000 -0.000 3/30720 900.0 1.101 1.101 1.101 0.000 0.000 -0.000 3/30720 910.0 1.089 1.089 1.089 0.000 0.000 -0.000 3/30720 920.0 1.077 1.077 1.077 0.000 0.000 -0.000 3/30720 930.0 1.065 1.065 1.065 0.000 0.000 -0.000 3/30720 940.0 1.054 1.054 1.054 0.000 0.000 -0.000 3/30720 950.0 1.043 1.043 1.043 0.000 0.000 -0.000 3/30720 960.0 1.032 1.032 1.032 0.000 0.000 -0.000 3/30720 970.0 1.022 1.022 1.022 0.000 0.000 -0.000 3/30720 980.0 1.011 1.011 1.011 0.000 0.000 -0.000 3/30720 990.0 1.001 1.001 1.001 0.000 0.000 -0.000 3/30720 1000.0 0.991 0.991 0.991 0.000 0.000 -0.000 3/30720 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:00:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|