----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:08:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.085850069999999 5.085850069999999 5.085850069999999 b 5.085850069999999 -5.085850069999999 5.085850069999999 c 5.085850069999999 5.085850069999999 -5.085850069999999 Atomic positions (fractional): *1 O 0.46330928865903 0.73547113944706 0.00785190404101 15.999 2 O 0.27238076459395 0.76452886055294 0.22783814921197 15.999 3 O 0.22761923540605 0.45545738461802 0.49214809595899 15.999 4 O 0.27216185078803 0.03669071134097 0.04454261538198 15.999 5 O 0.04454261538198 0.27216185078803 0.03669071134097 15.999 6 O 0.73547113944706 0.00785190404101 0.46330928865903 15.999 7 O 0.22783814921197 0.27238076459395 0.76452886055294 15.999 8 O 0.45545738461802 0.49214809595899 0.22761923540605 15.999 9 O 0.00785190404101 0.46330928865903 0.73547113944706 15.999 10 O 0.76452886055294 0.22783814921197 0.27238076459395 15.999 11 O 0.49214809595899 0.22761923540605 0.45545738461802 15.999 12 O 0.03669071134097 0.04454261538198 0.27216185078803 15.999 13 O 0.53669071134097 0.26452886055294 0.99214809595899 15.999 14 O 0.72761923540605 0.23547113944706 0.77216185078803 15.999 15 O 0.77238076459395 0.54454261538198 0.50785190404101 15.999 16 O 0.72783814921197 0.96330928865903 0.95545738461802 15.999 17 O 0.96330928865903 0.95545738461802 0.72783814921197 15.999 18 O 0.50785190404101 0.77238076459395 0.54454261538198 15.999 19 O 0.23547113944706 0.77216185078803 0.72761923540605 15.999 20 O 0.99214809595899 0.53669071134097 0.26452886055294 15.999 21 O 0.54454261538198 0.50785190404101 0.77238076459395 15.999 22 O 0.77216185078803 0.72761923540605 0.23547113944706 15.999 23 O 0.26452886055294 0.99214809595899 0.53669071134097 15.999 24 O 0.95545738461802 0.72783814921197 0.96330928865903 15.999 *25 In 0.25000000000000 0.03404206740830 0.78404206740830 114.818 26 In 0.46595793259170 0.71595793259170 0.75000000000000 114.818 27 In 0.71595793259170 0.75000000000000 0.46595793259170 114.818 28 In 0.03404206740830 0.78404206740830 0.25000000000000 114.818 29 In 0.78404206740830 0.25000000000000 0.03404206740830 114.818 30 In 0.75000000000000 0.46595793259170 0.71595793259170 114.818 31 In 0.75000000000000 0.96595793259170 0.21595793259170 114.818 32 In 0.53404206740830 0.28404206740830 0.25000000000000 114.818 33 In 0.28404206740830 0.25000000000000 0.53404206740830 114.818 34 In 0.96595793259170 0.21595793259170 0.75000000000000 114.818 35 In 0.21595793259170 0.75000000000000 0.96595793259170 114.818 36 In 0.25000000000000 0.53404206740830 0.28404206740830 114.818 *37 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 38 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 39 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 40 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.171700139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.171700139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.171700139999999 Atomic positions (fractional): *1 O 0.14000687741452 0.86784502662649 0.59546426203254 15.999 > 1 2 O 0.35999312258548 0.86784502662649 0.40453573796746 15.999 > 2 3 O 0.35999312258548 0.13215497337351 0.09546426203254 15.999 > 3 4 O 0.40453573796746 0.64000687741452 0.63215497337351 15.999 > 4 5 O 0.13215497337351 0.90453573796746 0.14000687741452 15.999 > 5 6 O 0.36784502662649 0.09546426203254 0.64000687741452 15.999 > 6 7 O 0.40453573796746 0.35999312258548 0.86784502662649 15.999 > 7 8 O 0.13215497337351 0.09546426203254 0.35999312258548 15.999 > 8 9 O 0.59546426203254 0.14000687741452 0.86784502662649 15.999 > 9 10 O 0.36784502662649 0.90453573796746 0.85999312258548 15.999 > 10 11 O 0.59546426203254 0.85999312258548 0.63215497337351 15.999 > 11 12 O 0.14000687741452 0.13215497337351 0.90453573796746 15.999 > 12 13 O 0.35999312258548 0.63215497337351 0.90453573796746 15.999 > 13 14 O 0.14000687741452 0.63215497337351 0.09546426203254 15.999 > 14 15 O 0.14000687741452 0.36784502662649 0.40453573796746 15.999 > 15 16 O 0.09546426203254 0.85999312258548 0.86784502662649 15.999 > 16 17 O 0.35999312258548 0.36784502662649 0.59546426203254 15.999 > 17 18 O 0.90453573796746 0.64000687741452 0.86784502662649 15.999 > 18 19 O 0.13215497337351 0.59546426203254 0.64000687741452 15.999 > 19 20 O 0.90453573796746 0.35999312258548 0.63215497337351 15.999 > 20 21 O 0.36784502662649 0.40453573796746 0.14000687741452 15.999 > 21 22 O 0.09546426203254 0.14000687741452 0.63215497337351 15.999 > 22 23 O 0.13215497337351 0.40453573796746 0.85999312258548 15.999 > 23 24 O 0.36784502662649 0.59546426203254 0.35999312258548 15.999 > 24 25 O 0.64000687741452 0.36784502662649 0.09546426203254 15.999 > 1 26 O 0.85999312258548 0.36784502662649 0.90453573796746 15.999 > 2 27 O 0.85999312258548 0.63215497337351 0.59546426203254 15.999 > 3 28 O 0.90453573796746 0.14000687741452 0.13215497337351 15.999 > 4 29 O 0.63215497337351 0.40453573796746 0.64000687741452 15.999 > 5 30 O 0.86784502662649 0.59546426203254 0.14000687741452 15.999 > 6 31 O 0.90453573796746 0.85999312258548 0.36784502662649 15.999 > 7 32 O 0.63215497337351 0.59546426203254 0.85999312258548 15.999 > 8 33 O 0.09546426203254 0.64000687741452 0.36784502662649 15.999 > 9 34 O 0.86784502662649 0.40453573796746 0.35999312258548 15.999 > 10 35 O 0.09546426203254 0.35999312258548 0.13215497337351 15.999 > 11 36 O 0.64000687741452 0.63215497337351 0.40453573796746 15.999 > 12 37 O 0.85999312258548 0.13215497337351 0.40453573796746 15.999 > 13 38 O 0.64000687741452 0.13215497337351 0.59546426203254 15.999 > 14 39 O 0.64000687741452 0.86784502662649 0.90453573796746 15.999 > 15 40 O 0.59546426203254 0.35999312258548 0.36784502662649 15.999 > 16 41 O 0.85999312258548 0.86784502662649 0.09546426203254 15.999 > 17 42 O 0.40453573796746 0.14000687741452 0.36784502662649 15.999 > 18 43 O 0.63215497337351 0.09546426203254 0.14000687741452 15.999 > 19 44 O 0.40453573796746 0.85999312258548 0.13215497337351 15.999 > 20 45 O 0.86784502662649 0.90453573796746 0.64000687741452 15.999 > 21 46 O 0.59546426203254 0.64000687741452 0.13215497337351 15.999 > 22 47 O 0.63215497337351 0.90453573796746 0.35999312258548 15.999 > 23 48 O 0.86784502662649 0.09546426203254 0.85999312258548 15.999 > 24 *49 In 0.28404206740830 0.50000000000000 0.75000000000000 114.818 > 25 50 In 0.50000000000000 0.25000000000000 0.21595793259170 114.818 > 26 51 In 0.25000000000000 0.21595793259170 0.50000000000000 114.818 > 27 52 In 0.00000000000000 0.25000000000000 0.78404206740830 114.818 > 28 53 In 0.75000000000000 0.28404206740830 0.50000000000000 114.818 > 29 54 In 0.71595793259170 0.00000000000000 0.75000000000000 114.818 > 30 55 In 0.21595793259170 0.00000000000000 0.75000000000000 114.818 > 31 56 In 0.00000000000000 0.25000000000000 0.28404206740830 114.818 > 32 57 In 0.25000000000000 0.28404206740830 0.00000000000000 114.818 > 33 58 In 0.50000000000000 0.25000000000000 0.71595793259170 114.818 > 34 59 In 0.75000000000000 0.21595793259170 0.00000000000000 114.818 > 35 60 In 0.78404206740830 0.50000000000000 0.75000000000000 114.818 > 36 *61 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 37 62 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 38 63 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 39 64 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 40 65 In 0.78404206740830 0.00000000000000 0.25000000000000 114.818 > 25 66 In 0.00000000000000 0.75000000000000 0.71595793259170 114.818 > 26 67 In 0.75000000000000 0.71595793259170 0.00000000000000 114.818 > 27 68 In 0.50000000000000 0.75000000000000 0.28404206740830 114.818 > 28 69 In 0.25000000000000 0.78404206740830 0.00000000000000 114.818 > 29 70 In 0.21595793259170 0.50000000000000 0.25000000000000 114.818 > 30 71 In 0.71595793259170 0.50000000000000 0.25000000000000 114.818 > 31 72 In 0.50000000000000 0.75000000000000 0.78404206740830 114.818 > 32 73 In 0.75000000000000 0.78404206740830 0.50000000000000 114.818 > 33 74 In 0.00000000000000 0.75000000000000 0.21595793259170 114.818 > 34 75 In 0.25000000000000 0.71595793259170 0.50000000000000 114.818 > 35 76 In 0.28404206740830 0.00000000000000 0.25000000000000 114.818 > 36 77 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 37 78 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 38 79 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 39 80 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.171700139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.171700139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.171700139999999 Atomic positions (fractional): *1 O 0.14000687741452 0.86784502662649 0.59546426203254 15.999 > 1 2 O 0.35999312258548 0.86784502662649 0.40453573796746 15.999 > 2 3 O 0.35999312258548 0.13215497337351 0.09546426203254 15.999 > 3 4 O 0.40453573796746 0.64000687741452 0.63215497337351 15.999 > 4 5 O 0.13215497337351 0.90453573796746 0.14000687741452 15.999 > 5 6 O 0.36784502662649 0.09546426203254 0.64000687741452 15.999 > 6 7 O 0.40453573796746 0.35999312258548 0.86784502662649 15.999 > 7 8 O 0.13215497337351 0.09546426203254 0.35999312258548 15.999 > 8 9 O 0.59546426203254 0.14000687741452 0.86784502662649 15.999 > 9 10 O 0.36784502662649 0.90453573796746 0.85999312258548 15.999 > 10 11 O 0.59546426203254 0.85999312258548 0.63215497337351 15.999 > 11 12 O 0.14000687741452 0.13215497337351 0.90453573796746 15.999 > 12 13 O 0.35999312258548 0.63215497337351 0.90453573796746 15.999 > 13 14 O 0.14000687741452 0.63215497337351 0.09546426203254 15.999 > 14 15 O 0.14000687741452 0.36784502662649 0.40453573796746 15.999 > 15 16 O 0.09546426203254 0.85999312258548 0.86784502662649 15.999 > 16 17 O 0.35999312258548 0.36784502662649 0.59546426203254 15.999 > 17 18 O 0.90453573796746 0.64000687741452 0.86784502662649 15.999 > 18 19 O 0.13215497337351 0.59546426203254 0.64000687741452 15.999 > 19 20 O 0.90453573796746 0.35999312258548 0.63215497337351 15.999 > 20 21 O 0.36784502662649 0.40453573796746 0.14000687741452 15.999 > 21 22 O 0.09546426203254 0.14000687741452 0.63215497337351 15.999 > 22 23 O 0.13215497337351 0.40453573796746 0.85999312258548 15.999 > 23 24 O 0.36784502662649 0.59546426203254 0.35999312258548 15.999 > 24 25 O 0.64000687741452 0.36784502662649 0.09546426203254 15.999 > 1 26 O 0.85999312258548 0.36784502662649 0.90453573796746 15.999 > 2 27 O 0.85999312258548 0.63215497337351 0.59546426203254 15.999 > 3 28 O 0.90453573796746 0.14000687741452 0.13215497337351 15.999 > 4 29 O 0.63215497337351 0.40453573796746 0.64000687741452 15.999 > 5 30 O 0.86784502662649 0.59546426203254 0.14000687741452 15.999 > 6 31 O 0.90453573796746 0.85999312258548 0.36784502662649 15.999 > 7 32 O 0.63215497337351 0.59546426203254 0.85999312258548 15.999 > 8 33 O 0.09546426203254 0.64000687741452 0.36784502662649 15.999 > 9 34 O 0.86784502662649 0.40453573796746 0.35999312258548 15.999 > 10 35 O 0.09546426203254 0.35999312258548 0.13215497337351 15.999 > 11 36 O 0.64000687741452 0.63215497337351 0.40453573796746 15.999 > 12 37 O 0.85999312258548 0.13215497337351 0.40453573796746 15.999 > 13 38 O 0.64000687741452 0.13215497337351 0.59546426203254 15.999 > 14 39 O 0.64000687741452 0.86784502662649 0.90453573796746 15.999 > 15 40 O 0.59546426203254 0.35999312258548 0.36784502662649 15.999 > 16 41 O 0.85999312258548 0.86784502662649 0.09546426203254 15.999 > 17 42 O 0.40453573796746 0.14000687741452 0.36784502662649 15.999 > 18 43 O 0.63215497337351 0.09546426203254 0.14000687741452 15.999 > 19 44 O 0.40453573796746 0.85999312258548 0.13215497337351 15.999 > 20 45 O 0.86784502662649 0.90453573796746 0.64000687741452 15.999 > 21 46 O 0.59546426203254 0.64000687741452 0.13215497337351 15.999 > 22 47 O 0.63215497337351 0.90453573796746 0.35999312258548 15.999 > 23 48 O 0.86784502662649 0.09546426203254 0.85999312258548 15.999 > 24 *49 In 0.28404206740830 0.50000000000000 0.75000000000000 114.818 > 25 50 In 0.50000000000000 0.25000000000000 0.21595793259170 114.818 > 26 51 In 0.25000000000000 0.21595793259170 0.50000000000000 114.818 > 27 52 In 0.00000000000000 0.25000000000000 0.78404206740830 114.818 > 28 53 In 0.75000000000000 0.28404206740830 0.50000000000000 114.818 > 29 54 In 0.71595793259170 0.00000000000000 0.75000000000000 114.818 > 30 55 In 0.21595793259170 0.00000000000000 0.75000000000000 114.818 > 31 56 In 0.00000000000000 0.25000000000000 0.28404206740830 114.818 > 32 57 In 0.25000000000000 0.28404206740830 0.00000000000000 114.818 > 33 58 In 0.50000000000000 0.25000000000000 0.71595793259170 114.818 > 34 59 In 0.75000000000000 0.21595793259170 0.00000000000000 114.818 > 35 60 In 0.78404206740830 0.50000000000000 0.75000000000000 114.818 > 36 *61 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 37 62 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 38 63 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 39 64 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 40 65 In 0.78404206740830 0.00000000000000 0.25000000000000 114.818 > 25 66 In 0.00000000000000 0.75000000000000 0.71595793259170 114.818 > 26 67 In 0.75000000000000 0.71595793259170 0.00000000000000 114.818 > 27 68 In 0.50000000000000 0.75000000000000 0.28404206740830 114.818 > 28 69 In 0.25000000000000 0.78404206740830 0.00000000000000 114.818 > 29 70 In 0.21595793259170 0.50000000000000 0.25000000000000 114.818 > 30 71 In 0.71595793259170 0.50000000000000 0.25000000000000 114.818 > 31 72 In 0.50000000000000 0.75000000000000 0.78404206740830 114.818 > 32 73 In 0.75000000000000 0.78404206740830 0.50000000000000 114.818 > 33 74 In 0.00000000000000 0.75000000000000 0.21595793259170 114.818 > 34 75 In 0.25000000000000 0.71595793259170 0.50000000000000 114.818 > 35 76 In 0.28404206740830 0.00000000000000 0.25000000000000 114.818 > 36 77 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 37 78 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 38 79 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 39 80 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8905452 0.0000000 0.0000000 0.0000000 4.8905452 0.0000000 0.0000000 0.0000000 4.8905452 -------------------------- Born effective charges -------------------------- 1 O -2.0579434 0.1658061 0.0149691 0.1367772 -2.3462711 -0.1452485 0.0480147 -0.1556774 -2.0216781 2 O -2.0579434 -0.1658061 0.0149691 -0.1367772 -2.3462711 0.1452485 0.0480147 0.1556774 -2.0216781 3 O -2.0579434 0.1658061 -0.0149691 0.1367772 -2.3462711 0.1452485 -0.0480147 0.1556774 -2.0216781 4 O -2.0216781 -0.0480147 -0.1556774 -0.0149691 -2.0579434 -0.1658061 -0.1452485 -0.1367772 -2.3462711 5 O -2.3462711 -0.1452485 -0.1367772 -0.1556774 -2.0216781 -0.0480147 -0.1658061 -0.0149691 -2.0579434 6 O -2.3462711 -0.1452485 0.1367772 -0.1556774 -2.0216781 0.0480147 0.1658061 0.0149691 -2.0579434 7 O -2.0216781 0.0480147 0.1556774 0.0149691 -2.0579434 -0.1658061 0.1452485 -0.1367772 -2.3462711 8 O -2.3462711 0.1452485 0.1367772 0.1556774 -2.0216781 -0.0480147 0.1658061 -0.0149691 -2.0579434 9 O -2.0216781 0.0480147 -0.1556774 0.0149691 -2.0579434 0.1658061 -0.1452485 0.1367772 -2.3462711 10 O -2.3462711 0.1452485 -0.1367772 0.1556774 -2.0216781 0.0480147 -0.1658061 0.0149691 -2.0579434 11 O -2.0216781 -0.0480147 0.1556774 -0.0149691 -2.0579434 0.1658061 0.1452485 0.1367772 -2.3462711 12 O -2.0579434 -0.1658061 -0.0149691 -0.1367772 -2.3462711 -0.1452485 -0.0480147 -0.1556774 -2.0216781 13 O -2.0579434 0.1658061 0.0149691 0.1367772 -2.3462711 -0.1452485 0.0480147 -0.1556774 -2.0216781 14 O -2.0579434 -0.1658061 0.0149691 -0.1367772 -2.3462711 0.1452485 0.0480147 0.1556774 -2.0216781 15 O -2.0579434 0.1658061 -0.0149691 0.1367772 -2.3462711 0.1452485 -0.0480147 0.1556774 -2.0216781 16 O -2.0216781 -0.0480147 -0.1556774 -0.0149691 -2.0579434 -0.1658061 -0.1452485 -0.1367772 -2.3462711 17 O -2.0579434 -0.1658061 -0.0149691 -0.1367772 -2.3462711 -0.1452485 -0.0480147 -0.1556774 -2.0216781 18 O -2.0216781 -0.0480147 0.1556774 -0.0149691 -2.0579434 0.1658061 0.1452485 0.1367772 -2.3462711 19 O -2.3462711 0.1452485 -0.1367772 0.1556774 -2.0216781 0.0480147 -0.1658061 0.0149691 -2.0579434 20 O -2.0216781 0.0480147 -0.1556774 0.0149691 -2.0579434 0.1658061 -0.1452485 0.1367772 -2.3462711 21 O -2.3462711 0.1452485 0.1367772 0.1556774 -2.0216781 -0.0480147 0.1658061 -0.0149691 -2.0579434 22 O -2.0216781 0.0480147 0.1556774 0.0149691 -2.0579434 -0.1658061 0.1452485 -0.1367772 -2.3462711 23 O -2.3462711 -0.1452485 0.1367772 -0.1556774 -2.0216781 0.0480147 0.1658061 0.0149691 -2.0579434 24 O -2.3462711 -0.1452485 -0.1367772 -0.1556774 -2.0216781 -0.0480147 -0.1658061 -0.0149691 -2.0579434 25 In 3.1596315 0.0000000 -0.0000000 -0.0000000 3.1401238 -0.1940904 0.0000000 -0.3169590 3.3500041 26 In 3.1401238 0.1940904 -0.0000000 0.3169590 3.3500041 0.0000000 0.0000000 0.0000000 3.1596315 27 In 3.3500041 0.0000000 0.3169590 -0.0000000 3.1596315 0.0000000 0.1940904 0.0000000 3.1401238 28 In 3.1401238 -0.1940904 -0.0000000 -0.3169590 3.3500041 0.0000000 0.0000000 0.0000000 3.1596315 29 In 3.3500041 0.0000000 -0.3169590 -0.0000000 3.1596315 0.0000000 -0.1940904 0.0000000 3.1401238 30 In 3.1596315 0.0000000 -0.0000000 -0.0000000 3.1401238 0.1940904 0.0000000 0.3169590 3.3500041 31 In 3.1596315 0.0000000 -0.0000000 -0.0000000 3.1401238 -0.1940904 0.0000000 -0.3169590 3.3500041 32 In 3.1401238 0.1940904 -0.0000000 0.3169590 3.3500041 0.0000000 0.0000000 0.0000000 3.1596315 33 In 3.3500041 0.0000000 0.3169590 -0.0000000 3.1596315 0.0000000 0.1940904 0.0000000 3.1401238 34 In 3.1401238 -0.1940904 -0.0000000 -0.3169590 3.3500041 0.0000000 0.0000000 0.0000000 3.1596315 35 In 3.3500041 0.0000000 -0.3169590 -0.0000000 3.1596315 0.0000000 -0.1940904 0.0000000 3.1401238 36 In 3.1596315 0.0000000 -0.0000000 -0.0000000 3.1401238 0.1940904 0.0000000 0.3169590 3.3500041 37 In 3.2020259 0.3780567 0.2475149 0.2475149 3.2020259 -0.3780567 0.3780567 -0.2475149 3.2020259 38 In 3.2020259 0.3780567 -0.2475149 0.2475149 3.2020259 0.3780567 -0.3780567 0.2475149 3.2020259 39 In 3.2020259 -0.3780567 0.2475149 -0.2475149 3.2020259 0.3780567 0.3780567 0.2475149 3.2020259 40 In 3.2020259 -0.3780567 -0.2475149 -0.2475149 3.2020259 -0.3780567 -0.3780567 -0.2475149 3.2020259 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.419 Solver_block: 200 / 240 - Time: 0.431 Solver_block: 240 / 240 - Time: 0.211 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.069 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:08:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:08:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.085850069999999 5.085850069999999 5.085850069999999 b 5.085850069999999 -5.085850069999999 5.085850069999999 c 5.085850069999999 5.085850069999999 -5.085850069999999 Atomic positions (fractional): 1 O 0.46330928865903 0.73547113944706 0.00785190404101 15.999 2 O 0.27238076459395 0.76452886055294 0.22783814921197 15.999 3 O 0.22761923540605 0.45545738461802 0.49214809595899 15.999 4 O 0.27216185078803 0.03669071134097 0.04454261538198 15.999 5 O 0.04454261538198 0.27216185078803 0.03669071134097 15.999 6 O 0.73547113944706 0.00785190404101 0.46330928865903 15.999 7 O 0.22783814921197 0.27238076459395 0.76452886055294 15.999 8 O 0.45545738461802 0.49214809595899 0.22761923540605 15.999 9 O 0.00785190404101 0.46330928865903 0.73547113944706 15.999 10 O 0.76452886055294 0.22783814921197 0.27238076459395 15.999 11 O 0.49214809595899 0.22761923540605 0.45545738461802 15.999 12 O 0.03669071134097 0.04454261538198 0.27216185078803 15.999 13 O 0.53669071134097 0.26452886055294 0.99214809595899 15.999 14 O 0.72761923540605 0.23547113944706 0.77216185078803 15.999 15 O 0.77238076459395 0.54454261538198 0.50785190404101 15.999 16 O 0.72783814921197 0.96330928865903 0.95545738461802 15.999 17 O 0.96330928865903 0.95545738461802 0.72783814921197 15.999 18 O 0.50785190404101 0.77238076459395 0.54454261538198 15.999 19 O 0.23547113944706 0.77216185078803 0.72761923540605 15.999 20 O 0.99214809595899 0.53669071134097 0.26452886055294 15.999 21 O 0.54454261538198 0.50785190404101 0.77238076459395 15.999 22 O 0.77216185078803 0.72761923540605 0.23547113944706 15.999 23 O 0.26452886055294 0.99214809595899 0.53669071134097 15.999 24 O 0.95545738461802 0.72783814921197 0.96330928865903 15.999 25 In 0.25000000000000 0.03404206740830 0.78404206740830 114.818 26 In 0.46595793259170 0.71595793259170 0.75000000000000 114.818 27 In 0.71595793259170 0.75000000000000 0.46595793259170 114.818 28 In 0.03404206740830 0.78404206740830 0.25000000000000 114.818 29 In 0.78404206740830 0.25000000000000 0.03404206740830 114.818 30 In 0.75000000000000 0.46595793259170 0.71595793259170 114.818 31 In 0.75000000000000 0.96595793259170 0.21595793259170 114.818 32 In 0.53404206740830 0.28404206740830 0.25000000000000 114.818 33 In 0.28404206740830 0.25000000000000 0.53404206740830 114.818 34 In 0.96595793259170 0.21595793259170 0.75000000000000 114.818 35 In 0.21595793259170 0.75000000000000 0.96595793259170 114.818 36 In 0.25000000000000 0.53404206740830 0.28404206740830 114.818 37 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 38 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 39 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 40 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.171700139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.171700139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.171700139999999 Atomic positions (fractional): 1 O 0.14000687741452 0.86784502662649 0.59546426203254 15.999 > 1 2 O 0.35999312258548 0.86784502662649 0.40453573796746 15.999 > 2 3 O 0.35999312258548 0.13215497337351 0.09546426203254 15.999 > 3 4 O 0.40453573796746 0.64000687741452 0.63215497337351 15.999 > 4 5 O 0.13215497337351 0.90453573796746 0.14000687741452 15.999 > 5 6 O 0.36784502662649 0.09546426203254 0.64000687741452 15.999 > 6 7 O 0.40453573796746 0.35999312258548 0.86784502662649 15.999 > 7 8 O 0.13215497337351 0.09546426203254 0.35999312258548 15.999 > 8 9 O 0.59546426203254 0.14000687741452 0.86784502662649 15.999 > 9 10 O 0.36784502662649 0.90453573796746 0.85999312258548 15.999 > 10 11 O 0.59546426203254 0.85999312258548 0.63215497337351 15.999 > 11 12 O 0.14000687741452 0.13215497337351 0.90453573796746 15.999 > 12 13 O 0.35999312258548 0.63215497337351 0.90453573796746 15.999 > 13 14 O 0.14000687741452 0.63215497337351 0.09546426203254 15.999 > 14 15 O 0.14000687741452 0.36784502662649 0.40453573796746 15.999 > 15 16 O 0.09546426203254 0.85999312258548 0.86784502662649 15.999 > 16 17 O 0.35999312258548 0.36784502662649 0.59546426203254 15.999 > 17 18 O 0.90453573796746 0.64000687741452 0.86784502662649 15.999 > 18 19 O 0.13215497337351 0.59546426203254 0.64000687741452 15.999 > 19 20 O 0.90453573796746 0.35999312258548 0.63215497337351 15.999 > 20 21 O 0.36784502662649 0.40453573796746 0.14000687741452 15.999 > 21 22 O 0.09546426203254 0.14000687741452 0.63215497337351 15.999 > 22 23 O 0.13215497337351 0.40453573796746 0.85999312258548 15.999 > 23 24 O 0.36784502662649 0.59546426203254 0.35999312258548 15.999 > 24 25 O 0.64000687741452 0.36784502662649 0.09546426203254 15.999 > 1 26 O 0.85999312258548 0.36784502662649 0.90453573796746 15.999 > 2 27 O 0.85999312258548 0.63215497337351 0.59546426203254 15.999 > 3 28 O 0.90453573796746 0.14000687741452 0.13215497337351 15.999 > 4 29 O 0.63215497337351 0.40453573796746 0.64000687741452 15.999 > 5 30 O 0.86784502662649 0.59546426203254 0.14000687741452 15.999 > 6 31 O 0.90453573796746 0.85999312258548 0.36784502662649 15.999 > 7 32 O 0.63215497337351 0.59546426203254 0.85999312258548 15.999 > 8 33 O 0.09546426203254 0.64000687741452 0.36784502662649 15.999 > 9 34 O 0.86784502662649 0.40453573796746 0.35999312258548 15.999 > 10 35 O 0.09546426203254 0.35999312258548 0.13215497337351 15.999 > 11 36 O 0.64000687741452 0.63215497337351 0.40453573796746 15.999 > 12 37 O 0.85999312258548 0.13215497337351 0.40453573796746 15.999 > 13 38 O 0.64000687741452 0.13215497337351 0.59546426203254 15.999 > 14 39 O 0.64000687741452 0.86784502662649 0.90453573796746 15.999 > 15 40 O 0.59546426203254 0.35999312258548 0.36784502662649 15.999 > 16 41 O 0.85999312258548 0.86784502662649 0.09546426203254 15.999 > 17 42 O 0.40453573796746 0.14000687741452 0.36784502662649 15.999 > 18 43 O 0.63215497337351 0.09546426203254 0.14000687741452 15.999 > 19 44 O 0.40453573796746 0.85999312258548 0.13215497337351 15.999 > 20 45 O 0.86784502662649 0.90453573796746 0.64000687741452 15.999 > 21 46 O 0.59546426203254 0.64000687741452 0.13215497337351 15.999 > 22 47 O 0.63215497337351 0.90453573796746 0.35999312258548 15.999 > 23 48 O 0.86784502662649 0.09546426203254 0.85999312258548 15.999 > 24 49 In 0.28404206740830 0.50000000000000 0.75000000000000 114.818 > 49 50 In 0.50000000000000 0.25000000000000 0.21595793259170 114.818 > 50 51 In 0.25000000000000 0.21595793259170 0.50000000000000 114.818 > 51 52 In 0.00000000000000 0.25000000000000 0.78404206740830 114.818 > 52 53 In 0.75000000000000 0.28404206740830 0.50000000000000 114.818 > 53 54 In 0.71595793259170 0.00000000000000 0.75000000000000 114.818 > 54 55 In 0.21595793259170 0.00000000000000 0.75000000000000 114.818 > 55 56 In 0.00000000000000 0.25000000000000 0.28404206740830 114.818 > 56 57 In 0.25000000000000 0.28404206740830 0.00000000000000 114.818 > 57 58 In 0.50000000000000 0.25000000000000 0.71595793259170 114.818 > 58 59 In 0.75000000000000 0.21595793259170 0.00000000000000 114.818 > 59 60 In 0.78404206740830 0.50000000000000 0.75000000000000 114.818 > 60 61 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 61 62 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 62 63 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 63 64 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 64 65 In 0.78404206740830 0.00000000000000 0.25000000000000 114.818 > 49 66 In 0.00000000000000 0.75000000000000 0.71595793259170 114.818 > 50 67 In 0.75000000000000 0.71595793259170 0.00000000000000 114.818 > 51 68 In 0.50000000000000 0.75000000000000 0.28404206740830 114.818 > 52 69 In 0.25000000000000 0.78404206740830 0.00000000000000 114.818 > 53 70 In 0.21595793259170 0.50000000000000 0.25000000000000 114.818 > 54 71 In 0.71595793259170 0.50000000000000 0.25000000000000 114.818 > 55 72 In 0.50000000000000 0.75000000000000 0.78404206740830 114.818 > 56 73 In 0.75000000000000 0.78404206740830 0.50000000000000 114.818 > 57 74 In 0.00000000000000 0.75000000000000 0.21595793259170 114.818 > 58 75 In 0.25000000000000 0.71595793259170 0.50000000000000 114.818 > 59 76 In 0.28404206740830 0.00000000000000 0.25000000000000 114.818 > 60 77 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 61 78 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 62 79 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 63 80 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8905452 0.0000000 0.0000000 0.0000000 4.8905452 0.0000000 0.0000000 0.0000000 4.8905452 -------------------------- Born effective charges -------------------------- 1 O -2.0579434 0.1658061 0.0149691 0.1367772 -2.3462711 -0.1452485 0.0480147 -0.1556774 -2.0216781 2 O -2.0579434 -0.1658061 0.0149691 -0.1367772 -2.3462711 0.1452485 0.0480147 0.1556774 -2.0216781 3 O -2.0579434 0.1658061 -0.0149691 0.1367772 -2.3462711 0.1452485 -0.0480147 0.1556774 -2.0216781 4 O -2.0216781 -0.0480147 -0.1556774 -0.0149691 -2.0579434 -0.1658061 -0.1452485 -0.1367772 -2.3462711 5 O -2.3462711 -0.1452485 -0.1367772 -0.1556774 -2.0216781 -0.0480147 -0.1658061 -0.0149691 -2.0579434 6 O -2.3462711 -0.1452485 0.1367772 -0.1556774 -2.0216781 0.0480147 0.1658061 0.0149691 -2.0579434 7 O -2.0216781 0.0480147 0.1556774 0.0149691 -2.0579434 -0.1658061 0.1452485 -0.1367772 -2.3462711 8 O -2.3462711 0.1452485 0.1367772 0.1556774 -2.0216781 -0.0480147 0.1658061 -0.0149691 -2.0579434 9 O -2.0216781 0.0480147 -0.1556774 0.0149691 -2.0579434 0.1658061 -0.1452485 0.1367772 -2.3462711 10 O -2.3462711 0.1452485 -0.1367772 0.1556774 -2.0216781 0.0480147 -0.1658061 0.0149691 -2.0579434 11 O -2.0216781 -0.0480147 0.1556774 -0.0149691 -2.0579434 0.1658061 0.1452485 0.1367772 -2.3462711 12 O -2.0579434 -0.1658061 -0.0149691 -0.1367772 -2.3462711 -0.1452485 -0.0480147 -0.1556774 -2.0216781 13 O -2.0579434 0.1658061 0.0149691 0.1367772 -2.3462711 -0.1452485 0.0480147 -0.1556774 -2.0216781 14 O -2.0579434 -0.1658061 0.0149691 -0.1367772 -2.3462711 0.1452485 0.0480147 0.1556774 -2.0216781 15 O -2.0579434 0.1658061 -0.0149691 0.1367772 -2.3462711 0.1452485 -0.0480147 0.1556774 -2.0216781 16 O -2.0216781 -0.0480147 -0.1556774 -0.0149691 -2.0579434 -0.1658061 -0.1452485 -0.1367772 -2.3462711 17 O -2.0579434 -0.1658061 -0.0149691 -0.1367772 -2.3462711 -0.1452485 -0.0480147 -0.1556774 -2.0216781 18 O -2.0216781 -0.0480147 0.1556774 -0.0149691 -2.0579434 0.1658061 0.1452485 0.1367772 -2.3462711 19 O -2.3462711 0.1452485 -0.1367772 0.1556774 -2.0216781 0.0480147 -0.1658061 0.0149691 -2.0579434 20 O -2.0216781 0.0480147 -0.1556774 0.0149691 -2.0579434 0.1658061 -0.1452485 0.1367772 -2.3462711 21 O -2.3462711 0.1452485 0.1367772 0.1556774 -2.0216781 -0.0480147 0.1658061 -0.0149691 -2.0579434 22 O -2.0216781 0.0480147 0.1556774 0.0149691 -2.0579434 -0.1658061 0.1452485 -0.1367772 -2.3462711 23 O -2.3462711 -0.1452485 0.1367772 -0.1556774 -2.0216781 0.0480147 0.1658061 0.0149691 -2.0579434 24 O -2.3462711 -0.1452485 -0.1367772 -0.1556774 -2.0216781 -0.0480147 -0.1658061 -0.0149691 -2.0579434 25 In 3.1596315 0.0000000 -0.0000000 -0.0000000 3.1401238 -0.1940904 0.0000000 -0.3169590 3.3500041 26 In 3.1401238 0.1940904 -0.0000000 0.3169590 3.3500041 0.0000000 0.0000000 0.0000000 3.1596315 27 In 3.3500041 0.0000000 0.3169590 -0.0000000 3.1596315 0.0000000 0.1940904 0.0000000 3.1401238 28 In 3.1401238 -0.1940904 -0.0000000 -0.3169590 3.3500041 0.0000000 0.0000000 0.0000000 3.1596315 29 In 3.3500041 0.0000000 -0.3169590 -0.0000000 3.1596315 0.0000000 -0.1940904 0.0000000 3.1401238 30 In 3.1596315 0.0000000 -0.0000000 -0.0000000 3.1401238 0.1940904 0.0000000 0.3169590 3.3500041 31 In 3.1596315 0.0000000 -0.0000000 -0.0000000 3.1401238 -0.1940904 0.0000000 -0.3169590 3.3500041 32 In 3.1401238 0.1940904 -0.0000000 0.3169590 3.3500041 0.0000000 0.0000000 0.0000000 3.1596315 33 In 3.3500041 0.0000000 0.3169590 -0.0000000 3.1596315 0.0000000 0.1940904 0.0000000 3.1401238 34 In 3.1401238 -0.1940904 -0.0000000 -0.3169590 3.3500041 0.0000000 0.0000000 0.0000000 3.1596315 35 In 3.3500041 0.0000000 -0.3169590 -0.0000000 3.1596315 0.0000000 -0.1940904 0.0000000 3.1401238 36 In 3.1596315 0.0000000 -0.0000000 -0.0000000 3.1401238 0.1940904 0.0000000 0.3169590 3.3500041 37 In 3.2020259 0.3780567 0.2475149 0.2475149 3.2020259 -0.3780567 0.3780567 -0.2475149 3.2020259 38 In 3.2020259 0.3780567 -0.2475149 0.2475149 3.2020259 0.3780567 -0.3780567 0.2475149 3.2020259 39 In 3.2020259 -0.3780567 0.2475149 -0.2475149 3.2020259 0.3780567 0.3780567 0.2475149 3.2020259 40 In 3.2020259 -0.3780567 -0.2475149 -0.2475149 3.2020259 -0.3780567 -0.3780567 -0.2475149 3.2020259 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:09:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:09:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.085850069999999 5.085850069999999 5.085850069999999 b 5.085850069999999 -5.085850069999999 5.085850069999999 c 5.085850069999999 5.085850069999999 -5.085850069999999 Atomic positions (fractional): 1 O 0.46330928865903 0.73547113944706 0.00785190404101 15.999 2 O 0.27238076459395 0.76452886055294 0.22783814921197 15.999 3 O 0.22761923540605 0.45545738461802 0.49214809595899 15.999 4 O 0.27216185078803 0.03669071134097 0.04454261538198 15.999 5 O 0.04454261538198 0.27216185078803 0.03669071134097 15.999 6 O 0.73547113944706 0.00785190404101 0.46330928865903 15.999 7 O 0.22783814921197 0.27238076459395 0.76452886055294 15.999 8 O 0.45545738461802 0.49214809595899 0.22761923540605 15.999 9 O 0.00785190404101 0.46330928865903 0.73547113944706 15.999 10 O 0.76452886055294 0.22783814921197 0.27238076459395 15.999 11 O 0.49214809595899 0.22761923540605 0.45545738461802 15.999 12 O 0.03669071134097 0.04454261538198 0.27216185078803 15.999 13 O 0.53669071134097 0.26452886055294 0.99214809595899 15.999 14 O 0.72761923540605 0.23547113944706 0.77216185078803 15.999 15 O 0.77238076459395 0.54454261538198 0.50785190404101 15.999 16 O 0.72783814921197 0.96330928865903 0.95545738461802 15.999 17 O 0.96330928865903 0.95545738461802 0.72783814921197 15.999 18 O 0.50785190404101 0.77238076459395 0.54454261538198 15.999 19 O 0.23547113944706 0.77216185078803 0.72761923540605 15.999 20 O 0.99214809595899 0.53669071134097 0.26452886055294 15.999 21 O 0.54454261538198 0.50785190404101 0.77238076459395 15.999 22 O 0.77216185078803 0.72761923540605 0.23547113944706 15.999 23 O 0.26452886055294 0.99214809595899 0.53669071134097 15.999 24 O 0.95545738461802 0.72783814921197 0.96330928865903 15.999 25 In 0.25000000000000 0.03404206740830 0.78404206740830 114.818 26 In 0.46595793259170 0.71595793259170 0.75000000000000 114.818 27 In 0.71595793259170 0.75000000000000 0.46595793259170 114.818 28 In 0.03404206740830 0.78404206740830 0.25000000000000 114.818 29 In 0.78404206740830 0.25000000000000 0.03404206740830 114.818 30 In 0.75000000000000 0.46595793259170 0.71595793259170 114.818 31 In 0.75000000000000 0.96595793259170 0.21595793259170 114.818 32 In 0.53404206740830 0.28404206740830 0.25000000000000 114.818 33 In 0.28404206740830 0.25000000000000 0.53404206740830 114.818 34 In 0.96595793259170 0.21595793259170 0.75000000000000 114.818 35 In 0.21595793259170 0.75000000000000 0.96595793259170 114.818 36 In 0.25000000000000 0.53404206740830 0.28404206740830 114.818 37 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 38 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 39 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 40 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.171700139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.171700139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.171700139999999 Atomic positions (fractional): 1 O 0.14000687741452 0.86784502662649 0.59546426203254 15.999 > 1 2 O 0.35999312258548 0.86784502662649 0.40453573796746 15.999 > 2 3 O 0.35999312258548 0.13215497337351 0.09546426203254 15.999 > 3 4 O 0.40453573796746 0.64000687741452 0.63215497337351 15.999 > 4 5 O 0.13215497337351 0.90453573796746 0.14000687741452 15.999 > 5 6 O 0.36784502662649 0.09546426203254 0.64000687741452 15.999 > 6 7 O 0.40453573796746 0.35999312258548 0.86784502662649 15.999 > 7 8 O 0.13215497337351 0.09546426203254 0.35999312258548 15.999 > 8 9 O 0.59546426203254 0.14000687741452 0.86784502662649 15.999 > 9 10 O 0.36784502662649 0.90453573796746 0.85999312258548 15.999 > 10 11 O 0.59546426203254 0.85999312258548 0.63215497337351 15.999 > 11 12 O 0.14000687741452 0.13215497337351 0.90453573796746 15.999 > 12 13 O 0.35999312258548 0.63215497337351 0.90453573796746 15.999 > 13 14 O 0.14000687741452 0.63215497337351 0.09546426203254 15.999 > 14 15 O 0.14000687741452 0.36784502662649 0.40453573796746 15.999 > 15 16 O 0.09546426203254 0.85999312258548 0.86784502662649 15.999 > 16 17 O 0.35999312258548 0.36784502662649 0.59546426203254 15.999 > 17 18 O 0.90453573796746 0.64000687741452 0.86784502662649 15.999 > 18 19 O 0.13215497337351 0.59546426203254 0.64000687741452 15.999 > 19 20 O 0.90453573796746 0.35999312258548 0.63215497337351 15.999 > 20 21 O 0.36784502662649 0.40453573796746 0.14000687741452 15.999 > 21 22 O 0.09546426203254 0.14000687741452 0.63215497337351 15.999 > 22 23 O 0.13215497337351 0.40453573796746 0.85999312258548 15.999 > 23 24 O 0.36784502662649 0.59546426203254 0.35999312258548 15.999 > 24 25 O 0.64000687741452 0.36784502662649 0.09546426203254 15.999 > 1 26 O 0.85999312258548 0.36784502662649 0.90453573796746 15.999 > 2 27 O 0.85999312258548 0.63215497337351 0.59546426203254 15.999 > 3 28 O 0.90453573796746 0.14000687741452 0.13215497337351 15.999 > 4 29 O 0.63215497337351 0.40453573796746 0.64000687741452 15.999 > 5 30 O 0.86784502662649 0.59546426203254 0.14000687741452 15.999 > 6 31 O 0.90453573796746 0.85999312258548 0.36784502662649 15.999 > 7 32 O 0.63215497337351 0.59546426203254 0.85999312258548 15.999 > 8 33 O 0.09546426203254 0.64000687741452 0.36784502662649 15.999 > 9 34 O 0.86784502662649 0.40453573796746 0.35999312258548 15.999 > 10 35 O 0.09546426203254 0.35999312258548 0.13215497337351 15.999 > 11 36 O 0.64000687741452 0.63215497337351 0.40453573796746 15.999 > 12 37 O 0.85999312258548 0.13215497337351 0.40453573796746 15.999 > 13 38 O 0.64000687741452 0.13215497337351 0.59546426203254 15.999 > 14 39 O 0.64000687741452 0.86784502662649 0.90453573796746 15.999 > 15 40 O 0.59546426203254 0.35999312258548 0.36784502662649 15.999 > 16 41 O 0.85999312258548 0.86784502662649 0.09546426203254 15.999 > 17 42 O 0.40453573796746 0.14000687741452 0.36784502662649 15.999 > 18 43 O 0.63215497337351 0.09546426203254 0.14000687741452 15.999 > 19 44 O 0.40453573796746 0.85999312258548 0.13215497337351 15.999 > 20 45 O 0.86784502662649 0.90453573796746 0.64000687741452 15.999 > 21 46 O 0.59546426203254 0.64000687741452 0.13215497337351 15.999 > 22 47 O 0.63215497337351 0.90453573796746 0.35999312258548 15.999 > 23 48 O 0.86784502662649 0.09546426203254 0.85999312258548 15.999 > 24 49 In 0.28404206740830 0.50000000000000 0.75000000000000 114.818 > 49 50 In 0.50000000000000 0.25000000000000 0.21595793259170 114.818 > 50 51 In 0.25000000000000 0.21595793259170 0.50000000000000 114.818 > 51 52 In 0.00000000000000 0.25000000000000 0.78404206740830 114.818 > 52 53 In 0.75000000000000 0.28404206740830 0.50000000000000 114.818 > 53 54 In 0.71595793259170 0.00000000000000 0.75000000000000 114.818 > 54 55 In 0.21595793259170 0.00000000000000 0.75000000000000 114.818 > 55 56 In 0.00000000000000 0.25000000000000 0.28404206740830 114.818 > 56 57 In 0.25000000000000 0.28404206740830 0.00000000000000 114.818 > 57 58 In 0.50000000000000 0.25000000000000 0.71595793259170 114.818 > 58 59 In 0.75000000000000 0.21595793259170 0.00000000000000 114.818 > 59 60 In 0.78404206740830 0.50000000000000 0.75000000000000 114.818 > 60 61 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 61 62 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 62 63 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 63 64 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 64 65 In 0.78404206740830 0.00000000000000 0.25000000000000 114.818 > 49 66 In 0.00000000000000 0.75000000000000 0.71595793259170 114.818 > 50 67 In 0.75000000000000 0.71595793259170 0.00000000000000 114.818 > 51 68 In 0.50000000000000 0.75000000000000 0.28404206740830 114.818 > 52 69 In 0.25000000000000 0.78404206740830 0.00000000000000 114.818 > 53 70 In 0.21595793259170 0.50000000000000 0.25000000000000 114.818 > 54 71 In 0.71595793259170 0.50000000000000 0.25000000000000 114.818 > 55 72 In 0.50000000000000 0.75000000000000 0.78404206740830 114.818 > 56 73 In 0.75000000000000 0.78404206740830 0.50000000000000 114.818 > 57 74 In 0.00000000000000 0.75000000000000 0.21595793259170 114.818 > 58 75 In 0.25000000000000 0.71595793259170 0.50000000000000 114.818 > 59 76 In 0.28404206740830 0.00000000000000 0.25000000000000 114.818 > 60 77 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 61 78 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 62 79 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 63 80 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8905452 0.0000000 0.0000000 0.0000000 4.8905452 0.0000000 0.0000000 0.0000000 4.8905452 -------------------------- Born effective charges -------------------------- 1 O -2.0579434 0.1658061 0.0149691 0.1367772 -2.3462711 -0.1452485 0.0480147 -0.1556774 -2.0216781 2 O -2.0579434 -0.1658061 0.0149691 -0.1367772 -2.3462711 0.1452485 0.0480147 0.1556774 -2.0216781 3 O -2.0579434 0.1658061 -0.0149691 0.1367772 -2.3462711 0.1452485 -0.0480147 0.1556774 -2.0216781 4 O -2.0216781 -0.0480147 -0.1556774 -0.0149691 -2.0579434 -0.1658061 -0.1452485 -0.1367772 -2.3462711 5 O -2.3462711 -0.1452485 -0.1367772 -0.1556774 -2.0216781 -0.0480147 -0.1658061 -0.0149691 -2.0579434 6 O -2.3462711 -0.1452485 0.1367772 -0.1556774 -2.0216781 0.0480147 0.1658061 0.0149691 -2.0579434 7 O -2.0216781 0.0480147 0.1556774 0.0149691 -2.0579434 -0.1658061 0.1452485 -0.1367772 -2.3462711 8 O -2.3462711 0.1452485 0.1367772 0.1556774 -2.0216781 -0.0480147 0.1658061 -0.0149691 -2.0579434 9 O -2.0216781 0.0480147 -0.1556774 0.0149691 -2.0579434 0.1658061 -0.1452485 0.1367772 -2.3462711 10 O -2.3462711 0.1452485 -0.1367772 0.1556774 -2.0216781 0.0480147 -0.1658061 0.0149691 -2.0579434 11 O -2.0216781 -0.0480147 0.1556774 -0.0149691 -2.0579434 0.1658061 0.1452485 0.1367772 -2.3462711 12 O -2.0579434 -0.1658061 -0.0149691 -0.1367772 -2.3462711 -0.1452485 -0.0480147 -0.1556774 -2.0216781 13 O -2.0579434 0.1658061 0.0149691 0.1367772 -2.3462711 -0.1452485 0.0480147 -0.1556774 -2.0216781 14 O -2.0579434 -0.1658061 0.0149691 -0.1367772 -2.3462711 0.1452485 0.0480147 0.1556774 -2.0216781 15 O -2.0579434 0.1658061 -0.0149691 0.1367772 -2.3462711 0.1452485 -0.0480147 0.1556774 -2.0216781 16 O -2.0216781 -0.0480147 -0.1556774 -0.0149691 -2.0579434 -0.1658061 -0.1452485 -0.1367772 -2.3462711 17 O -2.0579434 -0.1658061 -0.0149691 -0.1367772 -2.3462711 -0.1452485 -0.0480147 -0.1556774 -2.0216781 18 O -2.0216781 -0.0480147 0.1556774 -0.0149691 -2.0579434 0.1658061 0.1452485 0.1367772 -2.3462711 19 O -2.3462711 0.1452485 -0.1367772 0.1556774 -2.0216781 0.0480147 -0.1658061 0.0149691 -2.0579434 20 O -2.0216781 0.0480147 -0.1556774 0.0149691 -2.0579434 0.1658061 -0.1452485 0.1367772 -2.3462711 21 O -2.3462711 0.1452485 0.1367772 0.1556774 -2.0216781 -0.0480147 0.1658061 -0.0149691 -2.0579434 22 O -2.0216781 0.0480147 0.1556774 0.0149691 -2.0579434 -0.1658061 0.1452485 -0.1367772 -2.3462711 23 O -2.3462711 -0.1452485 0.1367772 -0.1556774 -2.0216781 0.0480147 0.1658061 0.0149691 -2.0579434 24 O -2.3462711 -0.1452485 -0.1367772 -0.1556774 -2.0216781 -0.0480147 -0.1658061 -0.0149691 -2.0579434 25 In 3.1596315 0.0000000 -0.0000000 -0.0000000 3.1401238 -0.1940904 0.0000000 -0.3169590 3.3500041 26 In 3.1401238 0.1940904 -0.0000000 0.3169590 3.3500041 0.0000000 0.0000000 0.0000000 3.1596315 27 In 3.3500041 0.0000000 0.3169590 -0.0000000 3.1596315 0.0000000 0.1940904 0.0000000 3.1401238 28 In 3.1401238 -0.1940904 -0.0000000 -0.3169590 3.3500041 0.0000000 0.0000000 0.0000000 3.1596315 29 In 3.3500041 0.0000000 -0.3169590 -0.0000000 3.1596315 0.0000000 -0.1940904 0.0000000 3.1401238 30 In 3.1596315 0.0000000 -0.0000000 -0.0000000 3.1401238 0.1940904 0.0000000 0.3169590 3.3500041 31 In 3.1596315 0.0000000 -0.0000000 -0.0000000 3.1401238 -0.1940904 0.0000000 -0.3169590 3.3500041 32 In 3.1401238 0.1940904 -0.0000000 0.3169590 3.3500041 0.0000000 0.0000000 0.0000000 3.1596315 33 In 3.3500041 0.0000000 0.3169590 -0.0000000 3.1596315 0.0000000 0.1940904 0.0000000 3.1401238 34 In 3.1401238 -0.1940904 -0.0000000 -0.3169590 3.3500041 0.0000000 0.0000000 0.0000000 3.1596315 35 In 3.3500041 0.0000000 -0.3169590 -0.0000000 3.1596315 0.0000000 -0.1940904 0.0000000 3.1401238 36 In 3.1596315 0.0000000 -0.0000000 -0.0000000 3.1401238 0.1940904 0.0000000 0.3169590 3.3500041 37 In 3.2020259 0.3780567 0.2475149 0.2475149 3.2020259 -0.3780567 0.3780567 -0.2475149 3.2020259 38 In 3.2020259 0.3780567 -0.2475149 0.2475149 3.2020259 0.3780567 -0.3780567 0.2475149 3.2020259 39 In 3.2020259 -0.3780567 0.2475149 -0.2475149 3.2020259 0.3780567 0.3780567 0.2475149 3.2020259 40 In 3.2020259 -0.3780567 -0.2475149 -0.2475149 3.2020259 -0.3780567 -0.3780567 -0.2475149 3.2020259 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 321, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 24 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 2.844 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.416 ( 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 3.835 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.931 ( 0.000 0.000 0.000) 0.000 4.931 ( 0.000 0.000 0.000) 0.000 4.986 ( 0.000 0.000 0.000) 0.000 4.986 ( 0.000 0.000 0.000) 0.000 4.986 ( 0.000 0.000 0.000) 0.000 5.691 ( 0.000 0.000 0.000) 0.000 5.958 ( 0.000 0.000 0.000) 0.000 5.958 ( 0.000 0.000 0.000) 0.000 5.958 ( 0.000 0.000 0.000) 0.000 6.082 ( 0.000 0.000 0.000) 0.000 6.082 ( 0.000 0.000 0.000) 0.000 6.117 ( 0.000 0.000 0.000) 0.000 6.117 ( 0.000 0.000 0.000) 0.000 6.117 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 7.593 ( 0.000 0.000 0.000) 0.000 7.593 ( 0.000 0.000 0.000) 0.000 7.593 ( 0.000 0.000 0.000) 0.000 8.978 ( 0.000 0.000 0.000) 0.000 9.002 ( 0.000 0.000 0.000) 0.000 9.002 ( 0.000 0.000 0.000) 0.000 9.002 ( 0.000 0.000 0.000) 0.000 9.022 ( 0.000 0.000 0.000) 0.000 9.022 ( 0.000 0.000 0.000) 0.000 9.022 ( 0.000 0.000 0.000) 0.000 9.183 ( 0.000 0.000 0.000) 0.000 9.183 ( 0.000 0.000 0.000) 0.000 9.298 ( 0.000 0.000 0.000) 0.000 9.298 ( 0.000 0.000 0.000) 0.000 9.298 ( 0.000 0.000 0.000) 0.000 9.638 ( 0.000 0.000 0.000) 0.000 9.638 ( 0.000 0.000 0.000) 0.000 9.638 ( 0.000 0.000 0.000) 0.000 10.534 ( 0.000 0.000 0.000) 0.000 10.534 ( 0.000 0.000 0.000) 0.000 10.534 ( 0.000 0.000 0.000) 0.000 10.611 ( 0.000 0.000 0.000) 0.000 10.611 ( 0.000 0.000 0.000) 0.000 10.611 ( 0.000 0.000 0.000) 0.000 10.965 ( 0.000 0.000 0.000) 0.000 11.183 ( 0.000 0.000 0.000) 0.000 11.183 ( 0.000 0.000 0.000) 0.000 11.183 ( 0.000 0.000 0.000) 0.000 11.309 ( 0.000 0.000 0.000) 0.000 11.309 ( 0.000 0.000 0.000) 0.000 11.309 ( 0.000 0.000 0.000) 0.000 11.500 ( 0.000 0.000 0.000) 0.000 11.500 ( 0.000 0.000 0.000) 0.000 11.629 ( 0.000 0.000 0.000) 0.000 11.629 ( 0.000 0.000 0.000) 0.000 11.859 ( 0.000 0.000 0.000) 0.000 11.859 ( 0.000 0.000 0.000) 0.000 11.859 ( 0.000 0.000 0.000) 0.000 12.702 ( 0.000 0.000 0.000) 0.000 12.702 ( 0.000 0.000 0.000) 0.000 13.009 ( 0.000 0.000 0.000) 0.000 13.009 ( 0.000 0.000 0.000) 0.000 13.009 ( 0.000 0.000 0.000) 0.000 13.062 ( 0.000 0.000 0.000) 0.000 13.375 ( 0.000 0.000 0.000) 0.000 13.375 ( 0.000 0.000 0.000) 0.000 13.375 ( 0.000 0.000 0.000) 0.000 13.448 ( 0.000 0.000 0.000) 0.000 13.448 ( 0.000 0.000 0.000) 0.000 13.448 ( 0.000 0.000 0.000) 0.000 14.193 ( 0.000 0.000 0.000) 0.000 14.881 ( 0.000 0.000 0.000) 0.000 14.881 ( 0.000 0.000 0.000) 0.000 14.881 ( 0.000 0.000 0.000) 0.000 15.317 ( 0.000 0.000 0.000) 0.000 15.317 ( 0.000 0.000 0.000) 0.000 15.317 ( 0.000 0.000 0.000) 0.000 15.552 ( 0.000 0.000 0.000) 0.000 15.552 ( 0.000 0.000 0.000) 0.000 15.552 ( 0.000 0.000 0.000) 0.000 16.074 ( 0.000 0.000 0.000) 0.000 16.074 ( 0.000 0.000 0.000) 0.000 16.074 ( 0.000 0.000 0.000) 0.000 16.142 ( 0.000 0.000 0.000) 0.000 16.883 ( 0.000 0.000 0.000) 0.000 16.883 ( 0.000 0.000 0.000) 0.000 17.078 ( 0.000 0.000 0.000) 0.000 17.078 ( 0.000 0.000 0.000) 0.000 17.078 ( 0.000 0.000 0.000) 0.000 17.221 ( 0.000 0.000 0.000) 0.000 17.502 ( 0.000 0.000 0.000) 0.000 17.502 ( 0.000 0.000 0.000) 0.000 17.940 ( 0.000 0.000 0.000) 0.000 17.940 ( 0.000 0.000 0.000) 0.000 17.940 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 0.000 21.004 19.680) 28.783 0.691 ( -0.000 23.335 24.764) 34.026 1.135 ( 0.000 39.935 39.719) 56.324 2.830 ( 0.000 -2.352 -2.604) 3.509 2.910 ( -0.000 -3.434 -2.021) 3.985 2.928 ( 0.000 -0.387 -2.286) 2.319 2.959 ( -0.000 0.040 0.784) 0.785 3.135 ( -0.000 -0.824 -0.738) 1.106 3.169 ( -0.000 -0.066 0.423) 0.428 3.170 ( 0.000 -1.301 -1.417) 1.923 3.350 ( 0.000 0.239 -1.208) 1.232 3.398 ( -0.000 0.581 3.252) 3.303 3.407 ( 0.000 -2.507 -2.881) 3.819 3.446 ( -0.000 2.925 2.998) 4.189 3.451 ( 0.000 -3.260 -8.692) 9.284 3.465 ( 0.000 3.151 2.848) 4.247 3.499 ( -0.000 -7.005 -0.715) 7.042 3.534 ( 0.000 -0.283 -1.923) 1.944 3.769 ( 0.000 -4.232 -4.811) 6.407 4.200 ( -0.000 -15.502 -5.228) 16.360 4.240 ( 0.000 -0.697 -10.135) 10.159 4.279 ( -0.000 -3.066 -1.808) 3.560 4.305 ( -0.000 -5.156 -2.115) 5.573 4.320 ( 0.000 1.557 -4.439) 4.704 4.326 ( 0.000 0.638 -1.125) 1.293 4.392 ( 0.000 -2.046 -3.347) 3.922 4.568 ( 0.000 6.089 2.686) 6.655 4.579 ( -0.000 -0.614 9.382) 9.402 4.693 ( -0.000 -9.585 -7.512) 12.178 4.894 ( 0.000 -0.018 -1.043) 1.043 4.966 ( 0.000 9.155 -11.729) 14.878 5.036 ( -0.000 -10.698 9.014) 13.989 5.224 ( 0.000 12.314 9.951) 15.832 5.568 ( 0.000 -9.929 -11.940) 15.529 5.718 ( -0.000 -10.690 -4.102) 11.450 5.883 ( 0.000 -0.196 -5.248) 5.251 5.908 ( 0.000 -1.158 -2.288) 2.564 6.098 ( 0.000 1.994 -2.130) 2.918 6.150 ( 0.000 3.665 2.898) 4.673 6.168 ( 0.000 5.045 2.498) 5.630 6.196 ( -0.000 -3.047 11.315) 11.718 6.347 ( 0.000 14.052 9.313) 16.858 6.371 ( 0.000 8.948 3.888) 9.756 6.416 ( -0.000 8.199 11.842) 14.403 6.422 ( -0.000 9.805 10.732) 14.537 7.522 ( 0.000 -4.549 -5.588) 7.205 7.527 ( -0.000 -5.178 -3.932) 6.502 7.547 ( 0.000 -3.220 -3.426) 4.701 8.886 ( 0.000 0.660 -7.169) 7.200 8.887 ( -0.000 -7.427 1.442) 7.565 8.994 ( 0.000 0.798 -1.488) 1.689 9.017 ( -0.000 0.764 1.505) 1.688 9.035 ( 0.000 0.787 0.124) 0.797 9.142 ( 0.000 6.170 0.992) 6.249 9.149 ( -0.000 1.021 6.448) 6.528 9.191 ( -0.000 -0.687 3.069) 3.145 9.267 ( 0.000 5.898 4.497) 7.416 9.311 ( -0.000 0.868 1.780) 1.981 9.415 ( 0.000 15.320 -0.713) 15.337 9.440 ( -0.000 2.983 15.826) 16.105 9.669 ( -0.000 0.206 2.643) 2.651 9.736 ( 0.000 6.982 5.612) 8.958 9.923 ( 0.000 4.517 4.486) 6.366 10.486 ( 0.000 -4.366 -6.248) 7.622 10.509 ( -0.000 -3.337 -0.057) 3.338 10.516 ( 0.000 -1.435 -5.178) 5.374 10.591 ( -0.000 -5.052 2.342) 5.568 10.623 ( 0.000 3.417 -2.107) 4.014 11.004 ( -0.000 -7.264 -5.582) 9.161 11.046 ( 0.000 4.615 4.500) 6.445 11.154 ( 0.000 0.324 -4.107) 4.120 11.155 ( -0.000 -4.652 -3.308) 5.708 11.209 ( -0.000 -5.557 -5.318) 7.691 11.327 ( -0.000 -0.957 4.311) 4.416 11.361 ( 0.000 5.087 1.768) 5.386 11.486 ( -0.000 1.575 2.062) 2.594 11.547 ( 0.000 3.189 2.884) 4.300 11.570 ( 0.000 -2.824 -3.649) 4.614 11.581 ( -0.000 -3.847 -3.507) 5.206 11.592 ( 0.000 6.186 5.207) 8.086 11.852 ( 0.000 2.587 -1.690) 3.090 11.865 ( -0.000 -1.599 3.632) 3.969 12.446 ( -0.000 -17.765 -13.875) 22.541 12.555 ( 0.000 -6.301 -12.761) 14.232 12.873 ( -0.000 -9.870 -7.950) 12.674 12.986 ( -0.000 -4.443 1.440) 4.670 13.028 ( 0.000 5.397 -5.136) 7.450 13.076 ( -0.000 2.190 6.107) 6.488 13.082 ( -0.000 -21.555 -3.651) 21.862 13.186 ( 0.000 3.108 -17.075) 17.355 13.339 ( 0.000 -5.833 -8.842) 10.592 13.532 ( -0.000 -0.691 16.261) 16.276 13.655 ( 0.000 16.258 -3.033) 16.539 13.715 ( -0.000 6.036 14.964) 16.135 14.153 ( 0.000 -3.140 -3.199) 4.482 14.518 ( 0.000 -5.113 -5.934) 7.833 14.842 ( -0.000 -9.434 3.425) 10.037 14.939 ( 0.000 8.206 -2.749) 8.655 14.941 ( 0.000 4.883 1.916) 5.246 15.217 ( -0.000 -6.552 2.624) 7.058 15.292 ( 0.000 10.534 -20.929) 23.431 15.392 ( -0.000 -17.376 13.691) 22.122 15.558 ( 0.000 2.141 -0.827) 2.295 15.749 ( 0.000 11.440 7.488) 13.672 15.830 ( 0.000 5.847 5.009) 7.699 16.084 ( -0.000 -0.357 1.812) 1.847 16.111 ( 0.000 2.273 1.840) 2.924 16.194 ( 0.000 3.772 3.699) 5.283 16.500 ( 0.000 -0.280 -3.310) 3.321 16.838 ( -0.000 -6.763 3.220) 7.490 16.928 ( 0.000 6.451 -1.056) 6.537 17.083 ( 0.000 2.527 -1.933) 3.182 17.141 ( -0.000 0.810 5.526) 5.585 17.163 ( 0.000 -3.431 -3.823) 5.137 17.456 ( 0.000 -2.995 -3.104) 4.313 17.481 ( -0.000 -1.484 -1.365) 2.017 17.736 ( 0.000 2.134 1.997) 2.922 17.938 ( -0.000 -0.820 0.544) 0.984 17.940 ( 0.000 0.375 -0.494) 0.621 17.953 ( 0.000 0.889 0.504) 1.022 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 0.000 21.279 20.249) 29.374 1.336 ( -0.000 20.893 22.375) 30.613 2.214 ( 0.000 36.348 35.845) 51.049 2.656 ( 0.000 -8.728 -9.807) 13.128 2.791 ( -0.000 -8.606 -6.961) 11.069 2.861 ( 0.000 -3.306 -5.431) 6.359 2.896 ( -0.000 -12.832 -12.251) 17.741 2.985 ( -0.000 -0.343 1.034) 1.090 3.119 ( 0.000 -0.350 -0.680) 0.765 3.169 ( 0.000 0.132 -0.153) 0.202 3.265 ( -0.000 -7.700 -2.513) 8.099 3.306 ( 0.000 -1.316 -1.708) 2.156 3.396 ( 0.000 3.861 -1.276) 4.067 3.428 ( 0.000 1.376 -1.127) 1.779 3.490 ( 0.000 1.642 0.535) 1.727 3.518 ( -0.000 0.106 1.525) 1.529 3.592 ( 0.000 6.229 5.820) 8.525 3.599 ( 0.000 -5.066 -7.759) 9.266 3.630 ( -0.000 3.459 9.855) 10.444 3.912 ( -0.000 -8.899 -4.530) 9.985 4.123 ( 0.000 2.222 -9.405) 9.664 4.154 ( -0.000 -9.950 -2.696) 10.309 4.200 ( -0.000 -3.851 -1.765) 4.236 4.252 ( 0.000 -0.075 -8.819) 8.819 4.296 ( 0.000 -3.127 -4.175) 5.216 4.326 ( 0.000 1.409 -0.357) 1.454 4.477 ( -0.000 -8.464 0.398) 8.473 4.662 ( -0.000 -5.661 7.291) 9.231 4.776 ( -0.000 1.988 8.216) 8.453 4.893 ( 0.000 7.019 -6.731) 9.725 4.899 ( 0.000 7.580 -17.652) 19.211 5.005 ( -0.000 -6.620 10.622) 12.516 5.113 ( 0.000 -16.625 -17.106) 23.854 5.515 ( -0.000 7.385 9.979) 12.414 5.601 ( -0.000 -9.030 2.872) 9.476 5.838 ( 0.000 5.841 -7.598) 9.583 5.880 ( 0.000 1.564 -2.526) 2.971 6.038 ( -0.000 -5.536 -2.671) 6.147 6.273 ( 0.000 9.591 0.973) 9.640 6.317 ( -0.000 4.548 7.873) 9.092 6.357 ( -0.000 -0.688 15.410) 15.425 6.575 ( 0.000 12.395 2.064) 12.565 6.672 ( -0.000 10.476 10.676) 14.957 6.692 ( -0.000 7.734 9.942) 12.596 6.704 ( -0.000 8.741 9.032) 12.569 7.328 ( 0.000 -7.601 -8.964) 11.753 7.354 ( -0.000 -8.421 -6.295) 10.514 7.408 ( 0.000 -6.147 -6.724) 9.111 8.849 ( -0.000 -2.210 2.515) 3.348 8.874 ( 0.000 4.365 0.939) 4.465 8.989 ( -0.000 -1.805 -1.718) 2.491 8.995 ( 0.000 1.373 -0.361) 1.419 9.068 ( 0.000 2.304 -0.973) 2.501 9.202 ( 0.000 1.931 -0.893) 2.128 9.207 ( -0.000 -2.225 5.266) 5.716 9.349 ( -0.000 3.752 13.529) 14.040 9.414 ( 0.000 7.231 5.303) 8.967 9.472 ( 0.000 12.271 5.974) 13.648 9.595 ( 0.000 6.332 -3.586) 7.277 9.695 ( 0.000 7.496 -2.104) 7.786 9.754 ( -0.000 4.569 19.346) 19.878 9.924 ( -0.000 3.364 7.301) 8.039 10.128 ( -0.000 10.345 10.561) 14.784 10.278 ( 0.000 -6.996 -9.734) 11.987 10.446 ( 0.000 -0.950 -4.008) 4.119 10.448 ( -0.000 -3.181 -0.987) 3.330 10.529 ( -0.000 -7.329 0.920) 7.387 10.641 ( 0.000 4.174 -3.025) 5.155 10.823 ( -0.000 -7.136 -3.735) 8.055 10.884 ( 0.000 -11.038 -12.008) 16.311 11.096 ( 0.000 3.332 -6.832) 7.601 11.100 ( -0.000 -4.643 -2.312) 5.186 11.182 ( -0.000 2.000 2.313) 3.058 11.356 ( 0.000 -4.728 -6.461) 8.006 11.418 ( -0.000 -1.209 9.847) 9.921 11.477 ( 0.000 0.312 -2.251) 2.272 11.501 ( -0.000 -1.308 0.276) 1.336 11.584 ( 0.000 6.774 2.451) 7.204 11.631 ( -0.000 -0.279 4.266) 4.275 11.737 ( 0.000 7.543 1.670) 7.726 11.853 ( -0.000 -9.527 -7.026) 11.838 11.984 ( -0.000 3.537 11.924) 12.437 11.991 ( 0.000 -5.892 -7.094) 9.221 12.242 ( 0.000 -2.976 -20.210) 20.427 12.619 ( -0.000 -14.467 -3.343) 14.849 12.704 ( -0.000 -22.397 -4.773) 22.900 12.921 ( 0.000 0.127 -16.417) 16.417 12.949 ( -0.000 -5.818 2.591) 6.369 13.055 ( 0.000 5.876 -8.802) 10.583 13.068 ( 0.000 -8.529 -13.033) 15.576 13.238 ( -0.000 3.472 10.031) 10.615 13.730 ( -0.000 -4.206 15.723) 16.276 13.779 ( 0.000 11.736 -8.063) 14.239 13.971 ( -0.000 5.741 9.398) 11.013 14.005 ( 0.000 -5.805 -7.594) 9.559 14.381 ( 0.000 -3.464 -4.576) 5.739 14.747 ( -0.000 -9.632 4.757) 10.743 14.989 ( 0.000 9.358 -9.394) 13.260 15.007 ( -0.000 -5.316 7.541) 9.226 15.088 ( 0.000 5.789 -18.706) 19.581 15.292 ( -0.000 3.448 9.116) 9.746 15.442 ( -0.000 -9.005 15.369) 17.813 15.595 ( 0.000 6.654 -3.018) 7.306 15.877 ( -0.000 -2.396 -1.782) 2.986 15.997 ( 0.000 9.802 5.674) 11.326 16.124 ( -0.000 0.477 3.288) 3.322 16.158 ( -0.000 0.198 2.030) 2.039 16.347 ( 0.000 7.347 6.508) 9.815 16.432 ( 0.000 1.358 -7.487) 7.609 16.841 ( -0.000 -5.605 10.151) 11.596 16.965 ( 0.000 -2.063 -4.825) 5.247 17.070 ( 0.000 3.508 -2.235) 4.159 17.088 ( 0.000 3.692 -4.076) 5.499 17.232 ( -0.000 -0.279 6.003) 6.009 17.350 ( 0.000 -4.054 -4.285) 5.899 17.428 ( -0.000 -2.415 -2.070) 3.180 17.806 ( 0.000 3.097 2.382) 3.907 17.933 ( -0.000 -1.625 1.119) 1.973 17.937 ( 0.000 0.519 -0.704) 0.875 17.965 ( 0.000 0.431 -0.459) 0.630 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 0.000 21.322 20.522) 29.593 1.893 ( -0.000 16.936 18.672) 25.208 2.314 ( -0.000 -20.205 -20.075) 28.482 2.334 ( 0.000 -12.853 -14.217) 19.166 2.700 ( -0.000 -3.113 -0.349) 3.132 2.725 ( 0.000 -2.276 -5.182) 5.660 3.042 ( -0.000 3.390 3.570) 4.923 3.118 ( 0.000 1.738 -1.259) 2.146 3.130 ( 0.000 20.783 20.336) 29.077 3.164 ( -0.000 -3.775 0.141) 3.778 3.174 ( 0.000 -0.722 -2.155) 2.272 3.224 ( -0.000 -4.913 0.565) 4.945 3.328 ( 0.000 -2.225 -7.343) 7.673 3.396 ( 0.000 -1.687 -2.742) 3.220 3.527 ( -0.000 -2.446 4.250) 4.903 3.543 ( 0.000 1.061 -0.834) 1.349 3.592 ( 0.000 12.969 9.720) 16.207 3.768 ( 0.000 8.496 3.649) 9.246 3.837 ( -0.000 0.796 13.030) 13.054 3.914 ( 0.000 8.844 0.945) 8.894 3.967 ( -0.000 -10.887 -1.791) 11.033 4.019 ( 0.000 -1.245 -7.153) 7.260 4.095 ( 0.000 -4.709 -8.706) 9.898 4.113 ( -0.000 -6.950 -6.495) 9.512 4.210 ( 0.000 1.299 -4.852) 5.022 4.310 ( -0.000 -13.043 -7.606) 15.098 4.381 ( 0.000 -6.641 -7.125) 9.741 4.399 ( -0.000 -3.602 -0.294) 3.614 4.777 ( 0.000 4.656 -3.112) 5.600 4.811 ( -0.000 -13.699 11.877) 18.131 4.872 ( 0.000 8.300 -8.656) 11.992 4.906 ( 0.000 -0.152 -4.718) 4.721 5.236 ( 0.000 11.075 10.268) 15.103 5.485 ( -0.000 -10.243 -2.145) 10.465 5.700 ( -0.000 2.117 7.465) 7.759 5.802 ( 0.000 4.059 -8.731) 9.629 5.875 ( 0.000 1.926 -1.422) 2.394 5.915 ( -0.000 -5.844 -0.681) 5.884 6.416 ( 0.000 6.767 1.481) 6.928 6.453 ( -0.000 0.850 3.473) 3.575 6.591 ( -0.000 1.810 15.069) 15.178 6.722 ( 0.000 5.840 -3.136) 6.629 6.881 ( 0.000 4.492 3.941) 5.975 6.894 ( 0.000 6.646 1.778) 6.879 6.925 ( -0.000 6.035 9.383) 11.156 7.111 ( 0.000 -4.313 -6.257) 7.599 7.142 ( -0.000 -9.901 -3.824) 10.614 7.203 ( 0.000 -6.223 -8.680) 10.680 8.879 ( -0.000 0.914 2.393) 2.562 8.930 ( -0.000 -1.985 -1.618) 2.561 9.022 ( -0.000 1.003 1.591) 1.880 9.023 ( 0.000 7.074 4.369) 8.315 9.065 ( 0.000 1.443 -1.628) 2.176 9.174 ( 0.000 -2.555 -2.908) 3.871 9.273 ( -0.000 -0.878 8.195) 8.242 9.437 ( 0.000 -4.434 -9.661) 10.629 9.607 ( -0.000 1.591 15.406) 15.488 9.662 ( 0.000 8.897 5.445) 10.431 9.744 ( 0.000 11.380 6.741) 13.227 9.788 ( 0.000 11.607 -8.809) 14.571 9.946 ( -0.000 -6.905 -0.550) 6.927 10.029 ( 0.000 -7.639 -10.182) 12.729 10.063 ( -0.000 5.635 13.055) 14.219 10.310 ( -0.000 -13.208 -2.704) 13.482 10.402 ( -0.000 1.462 5.565) 5.754 10.464 ( 0.000 2.352 -4.660) 5.220 10.525 ( -0.000 10.474 13.721) 17.262 10.622 ( 0.000 -1.423 -2.087) 2.526 10.627 ( 0.000 -4.129 -5.901) 7.202 10.825 ( 0.000 10.618 4.464) 11.518 10.912 ( 0.000 -10.609 -13.360) 17.060 11.062 ( -0.000 -6.482 -4.247) 7.750 11.081 ( 0.000 6.253 -4.066) 7.459 11.264 ( -0.000 -17.687 -5.048) 18.393 11.409 ( 0.000 0.421 -3.357) 3.383 11.444 ( -0.000 -2.173 -1.210) 2.487 11.499 ( 0.000 2.618 -0.896) 2.767 11.532 ( -0.000 -5.720 6.574) 8.714 11.703 ( -0.000 0.059 10.894) 10.895 11.844 ( 0.000 11.875 2.661) 12.169 11.880 ( 0.000 7.927 1.084) 8.000 11.926 ( 0.000 -1.421 -17.004) 17.063 12.079 ( 0.000 6.229 1.128) 6.330 12.187 ( -0.000 -5.314 8.910) 10.374 12.382 ( -0.000 -7.727 -2.387) 8.087 12.422 ( -0.000 -10.028 2.668) 10.377 12.688 ( 0.000 -0.758 -12.953) 12.975 12.725 ( 0.000 -9.118 -9.992) 13.527 12.971 ( -0.000 -4.495 6.159) 7.625 13.012 ( 0.000 5.372 -8.796) 10.306 13.452 ( -0.000 5.085 11.659) 12.719 13.691 ( 0.000 -3.433 -12.182) 12.657 13.844 ( -0.000 -7.756 12.651) 14.839 13.887 ( 0.000 6.797 -9.406) 11.605 14.147 ( -0.000 4.377 6.053) 7.469 14.274 ( 0.000 -3.502 -4.384) 5.611 14.747 ( -0.000 -5.327 10.275) 11.574 14.868 ( 0.000 3.039 -14.378) 14.696 15.025 ( -0.000 -11.596 12.335) 16.930 15.032 ( 0.000 13.037 -13.284) 18.613 15.483 ( 0.000 6.339 5.208) 8.204 15.526 ( -0.000 -6.717 10.801) 12.720 15.645 ( 0.000 9.861 -5.961) 11.523 15.759 ( -0.000 -8.541 -2.281) 8.840 16.146 ( -0.000 -0.531 3.738) 3.776 16.157 ( 0.000 1.211 -0.590) 1.347 16.210 ( 0.000 4.946 3.422) 6.014 16.333 ( 0.000 -1.783 -6.152) 6.405 16.562 ( 0.000 8.951 7.033) 11.384 16.783 ( -0.000 -8.221 -6.971) 10.778 16.945 ( -0.000 -2.255 10.906) 11.136 17.052 ( 0.000 2.217 -7.582) 7.900 17.148 ( 0.000 6.730 -0.216) 6.733 17.240 ( -0.000 -4.446 -2.512) 5.106 17.301 ( -0.000 -0.419 4.812) 4.830 17.363 ( 0.000 -1.588 -2.973) 3.371 17.879 ( 0.000 3.291 1.293) 3.536 17.922 ( -0.000 -2.770 1.435) 3.120 17.937 ( 0.000 0.318 -0.096) 0.332 17.950 ( 0.000 0.053 -1.786) 1.786 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 15.734 13.944 20.578) 29.419 1.108 ( 14.519 16.500 22.414) 31.392 1.947 ( 18.351 18.142 47.871) 54.383 2.757 ( -2.846 -4.874 -5.954) 8.204 2.808 ( -6.945 -2.746 -5.993) 9.575 2.853 ( -3.111 -6.035 -1.548) 6.964 3.012 ( 1.552 0.289 -3.665) 3.990 3.046 ( -8.050 -0.107 -7.337) 10.892 3.077 ( -2.279 -9.178 -5.937) 11.165 3.129 ( -3.186 -1.849 -6.433) 7.413 3.302 ( -0.272 0.495 -4.319) 4.356 3.320 ( -0.681 0.624 -2.662) 2.818 3.397 ( 4.729 0.099 -0.840) 4.804 3.422 ( 1.289 1.862 -2.562) 3.419 3.490 ( 0.648 -0.766 3.892) 4.020 3.513 ( -0.077 0.760 3.319) 3.406 3.539 ( 0.299 1.769 4.766) 5.092 3.575 ( 0.268 1.676 11.062) 11.191 3.679 ( 1.027 -0.071 -7.830) 7.897 4.022 ( -3.527 6.221 -13.722) 15.473 4.100 ( 0.264 -10.190 -10.138) 14.377 4.166 ( -1.768 -1.318 -6.787) 7.136 4.227 ( -4.134 -4.995 -1.715) 6.707 4.273 ( -3.118 -4.376 -0.618) 5.409 4.351 ( -2.452 -3.875 -1.224) 4.746 4.385 ( 4.963 2.245 -2.328) 5.924 4.490 ( -0.756 6.368 -14.323) 15.693 4.621 ( -1.033 7.864 2.374) 8.279 4.677 ( 2.901 -1.086 1.774) 3.570 4.845 ( -2.354 -6.372 9.523) 11.697 4.926 ( 2.762 -1.143 -5.351) 6.129 5.226 ( -3.484 -1.565 8.681) 9.484 5.281 ( -4.387 -4.118 7.061) 9.277 5.419 ( 1.096 -8.379 -12.040) 14.710 5.489 ( -12.064 3.869 -11.424) 17.059 5.734 ( -5.705 -11.579 3.188) 13.296 5.964 ( 8.172 5.572 -4.541) 10.884 6.132 ( 1.764 7.009 -2.725) 7.724 6.171 ( 6.415 -0.780 1.493) 6.632 6.289 ( 0.190 2.086 10.362) 10.572 6.354 ( -0.622 8.204 6.630) 10.566 6.494 ( 6.766 -0.612 11.989) 13.780 6.553 ( 5.839 5.397 10.801) 13.412 6.636 ( 4.809 6.617 10.833) 13.575 6.652 ( 6.401 6.258 12.597) 15.454 7.373 ( -2.694 -2.925 -11.608) 12.270 7.434 ( -5.208 -3.832 -6.279) 9.013 7.444 ( -3.540 -4.640 -5.582) 8.076 8.836 ( 1.131 2.008 -1.269) 2.631 8.899 ( -3.139 -0.914 0.999) 3.418 8.925 ( -0.779 -4.370 2.822) 5.260 9.045 ( -0.590 1.203 0.328) 1.380 9.112 ( 6.792 -2.065 1.466) 7.249 9.140 ( -2.447 3.045 1.595) 4.220 9.202 ( 3.158 7.497 -1.343) 8.245 9.287 ( 6.274 3.500 4.842) 8.664 9.363 ( -1.691 5.409 5.524) 7.914 9.449 ( 8.790 7.761 5.145) 12.805 9.494 ( 9.938 -0.498 5.826) 11.530 9.679 ( -2.002 1.768 16.885) 17.095 9.765 ( 4.592 4.281 1.677) 6.498 9.836 ( 4.168 6.519 7.595) 10.842 10.040 ( 3.810 3.512 8.314) 9.797 10.340 ( -0.325 -1.469 -13.129) 13.215 10.438 ( -0.290 -0.899 -4.347) 4.449 10.472 ( -3.149 -3.124 -1.844) 4.804 10.569 ( -2.594 2.222 -0.811) 3.511 10.643 ( -1.290 -5.465 4.428) 7.152 10.888 ( -3.952 -1.226 -6.591) 7.782 11.007 ( -2.244 -3.852 -11.291) 12.139 11.055 ( -2.659 -4.639 -4.748) 7.151 11.159 ( 3.607 2.734 3.917) 5.986 11.191 ( 0.794 -0.658 -0.939) 1.395 11.302 ( -3.798 -0.173 0.599) 3.849 11.418 ( -4.136 0.568 1.366) 4.393 11.452 ( -2.226 -5.282 -5.862) 8.198 11.477 ( -1.563 -4.637 1.780) 5.207 11.561 ( 3.409 4.568 -0.594) 5.730 11.654 ( 2.656 5.541 1.531) 6.332 11.704 ( 3.325 -1.175 5.767) 6.760 11.865 ( 8.183 7.000 -1.729) 10.906 11.929 ( 1.948 6.006 2.159) 6.673 12.110 ( -4.945 -1.404 -22.522) 23.101 12.326 ( -5.816 -16.279 -10.352) 20.149 12.615 ( -17.051 -10.430 -7.796) 21.455 12.856 ( -2.873 5.350 -19.070) 20.013 12.966 ( -0.331 4.463 -6.516) 7.905 13.057 ( 1.648 -5.301 -1.132) 5.666 13.069 ( -1.677 -14.921 -5.758) 16.081 13.107 ( -3.173 -3.476 -4.628) 6.601 13.172 ( -4.376 0.034 7.594) 8.765 13.622 ( 5.176 10.466 -4.404) 12.479 13.822 ( 4.804 -2.967 11.699) 12.990 13.889 ( -2.803 2.265 12.377) 12.891 14.065 ( -3.429 -3.879 -5.111) 7.275 14.405 ( -6.374 -7.006 -1.905) 9.661 14.781 ( 1.594 9.822 -10.078) 14.163 14.972 ( -1.696 0.764 -3.423) 3.896 15.041 ( 14.355 0.122 -2.481) 14.569 15.105 ( 3.959 -2.709 -0.196) 4.801 15.250 ( -1.909 1.770 1.630) 3.072 15.388 ( -16.025 -5.327 10.143) 19.700 15.646 ( 0.688 0.458 2.312) 2.456 15.796 ( -2.259 -4.381 10.580) 11.672 16.018 ( 8.849 5.669 3.631) 11.119 16.112 ( -2.186 3.390 2.170) 4.580 16.134 ( 0.832 -0.415 2.040) 2.242 16.264 ( 1.414 0.283 5.439) 5.627 16.495 ( 9.228 4.399 -5.104) 11.426 16.820 ( -6.668 4.575 -1.210) 8.177 16.940 ( -1.492 -7.913 7.964) 11.325 17.062 ( -3.343 -4.101 -4.978) 7.264 17.128 ( 5.963 1.966 -2.184) 6.647 17.213 ( -0.280 3.517 5.119) 6.217 17.378 ( -0.412 -0.550 -6.806) 6.840 17.449 ( -2.690 -2.501 -0.373) 3.692 17.783 ( 0.522 0.223 3.848) 3.890 17.928 ( 0.682 1.199 -1.806) 2.273 17.943 ( 0.194 0.304 -0.263) 0.446 17.966 ( -0.357 -0.732 1.333) 1.562 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 9.915 15.751 20.678) 27.821 1.674 ( 6.015 18.102 20.600) 28.075 2.501 ( -1.039 -11.513 -12.554) 17.066 2.597 ( -0.334 -17.305 -12.139) 21.141 2.683 ( -6.916 -2.621 -6.911) 10.123 2.745 ( -1.858 -5.557 1.318) 6.006 2.862 ( -6.410 8.563 13.229) 17.012 2.911 ( -4.450 6.179 10.115) 12.661 2.979 ( -11.555 -1.798 -2.235) 11.906 3.124 ( 6.323 4.439 -0.934) 7.782 3.291 ( 2.155 1.740 -2.457) 3.703 3.327 ( 2.977 1.154 0.171) 3.197 3.378 ( 5.316 1.008 -4.111) 6.795 3.462 ( 7.387 6.191 0.023) 9.639 3.496 ( 4.773 -0.881 -3.028) 5.721 3.565 ( 2.291 0.372 -0.858) 2.475 3.588 ( 2.048 -0.503 5.169) 5.582 3.652 ( -0.926 5.266 2.145) 5.761 3.797 ( -3.096 2.136 12.336) 12.897 3.870 ( 1.825 -1.814 -4.098) 4.839 3.964 ( 1.065 5.523 -8.979) 10.595 4.059 ( -3.158 1.468 -5.793) 6.759 4.106 ( -2.966 -9.812 -0.015) 10.251 4.180 ( -1.059 -4.716 -3.190) 5.791 4.263 ( 0.830 -3.366 -3.300) 4.786 4.373 ( 1.192 0.411 -1.896) 2.276 4.421 ( 3.284 5.497 -8.109) 10.332 4.624 ( 0.809 7.370 -9.572) 12.108 4.714 ( 6.369 -17.727 -14.987) 24.071 4.842 ( 0.505 0.996 4.837) 4.964 4.888 ( -0.495 -3.444 2.899) 4.529 5.033 ( 0.939 -5.411 4.554) 7.134 5.228 ( 2.873 -13.796 11.499) 18.188 5.368 ( -21.974 10.304 -8.095) 25.584 5.559 ( -12.539 0.380 2.728) 12.838 5.632 ( -9.841 -9.051 5.287) 14.377 5.970 ( 12.312 5.875 -5.598) 14.746 6.123 ( 12.765 -4.293 0.105) 13.468 6.265 ( -2.371 11.513 0.011) 11.754 6.465 ( -0.328 -1.110 11.226) 11.285 6.559 ( -0.067 7.794 6.826) 10.361 6.657 ( 5.499 4.658 6.825) 9.925 6.770 ( 2.036 4.831 5.506) 7.602 6.838 ( 1.598 5.876 5.757) 8.380 6.892 ( 4.286 4.128 9.927) 11.574 7.146 ( -2.535 -3.619 -12.286) 13.057 7.251 ( -3.686 -7.250 -7.112) 10.804 7.284 ( -2.027 -6.134 -6.102) 8.887 8.890 ( -0.118 -1.293 3.071) 3.334 8.922 ( 1.143 5.920 3.851) 7.155 8.951 ( 0.211 -0.276 2.238) 2.264 9.035 ( 0.134 -1.147 -0.160) 1.166 9.093 ( 6.256 -1.834 0.872) 6.577 9.243 ( 3.162 2.844 0.462) 4.278 9.290 ( 1.640 6.705 0.770) 6.945 9.378 ( 0.554 1.895 5.472) 5.817 9.492 ( -2.495 7.036 -8.590) 11.381 9.586 ( -1.540 1.936 8.297) 8.658 9.666 ( 10.125 10.886 2.445) 15.067 9.699 ( 2.758 -1.319 2.166) 3.747 9.977 ( 0.576 4.410 5.767) 7.283 10.065 ( 2.761 0.436 11.322) 11.662 10.111 ( 2.135 -2.926 -6.582) 7.513 10.311 ( -0.090 11.552 12.342) 16.905 10.406 ( 1.727 2.726 -1.523) 3.568 10.426 ( 0.187 1.832 0.801) 2.008 10.571 ( 1.521 -9.907 1.829) 10.189 10.606 ( -0.599 1.966 -0.340) 2.084 10.748 ( 4.442 -8.125 -10.034) 13.654 10.805 ( 1.138 -0.550 -2.648) 2.934 10.960 ( -3.225 0.562 -6.778) 7.527 11.078 ( 1.384 -7.455 -3.108) 8.195 11.100 ( -1.993 -6.897 -12.218) 14.171 11.326 ( -1.197 4.303 2.610) 5.173 11.378 ( -7.096 -2.077 -2.638) 7.850 11.434 ( -5.944 7.057 -3.859) 10.001 11.548 ( -5.542 -4.009 1.327) 6.967 11.575 ( 2.354 -1.982 -0.516) 3.120 11.605 ( -0.792 -1.093 -0.579) 1.468 11.766 ( 3.508 6.951 -5.553) 9.563 11.806 ( 2.560 -0.933 -0.461) 2.763 11.952 ( -3.734 -6.545 -9.846) 12.399 12.037 ( 11.314 9.027 2.487) 14.686 12.182 ( 5.878 9.182 7.603) 13.292 12.379 ( -17.912 -11.693 -3.159) 21.623 12.618 ( -4.895 -4.545 -15.441) 16.823 12.741 ( 4.203 -8.688 -11.519) 15.028 12.838 ( 0.806 -6.597 -12.319) 13.997 12.950 ( 0.632 4.472 -6.296) 7.749 13.079 ( 3.904 -6.968 8.207) 11.452 13.342 ( -7.194 2.979 11.377) 13.786 13.644 ( -1.127 4.664 -8.777) 10.003 13.845 ( -3.881 -3.672 -5.288) 7.517 13.971 ( 2.264 -6.267 9.817) 11.865 14.086 ( -3.076 1.593 8.894) 9.545 14.301 ( -4.946 -5.551 -0.792) 7.476 14.797 ( 1.566 8.948 -6.310) 11.061 14.851 ( 3.949 3.772 -14.445) 15.443 14.961 ( 11.290 -1.309 -1.984) 11.538 15.170 ( 1.741 -5.990 11.539) 13.118 15.393 ( -5.104 5.883 7.719) 10.966 15.450 ( -10.307 -2.482 5.950) 12.157 15.630 ( -1.265 -4.029 0.427) 4.244 15.825 ( -7.140 -8.000 3.517) 11.285 16.107 ( 2.042 3.685 1.057) 4.344 16.163 ( 2.283 1.213 2.870) 3.862 16.217 ( 3.962 2.597 3.422) 5.844 16.326 ( -0.586 0.971 1.112) 1.589 16.525 ( 8.511 3.919 2.554) 9.712 16.847 ( -4.775 -2.074 -3.701) 6.387 16.927 ( -6.454 2.776 -4.538) 8.364 16.988 ( -1.719 -6.135 9.020) 11.043 17.127 ( 6.367 4.153 -3.684) 8.447 17.263 ( -0.017 0.064 -6.067) 6.067 17.320 ( 0.741 0.166 4.161) 4.229 17.404 ( -1.230 -3.579 0.023) 3.785 17.840 ( 0.396 1.923 1.838) 2.689 17.924 ( -0.159 0.973 -0.760) 1.245 17.941 ( 0.086 0.181 -0.412) 0.458 17.962 ( -0.302 -1.691 0.399) 1.764 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( 2.505 5.592 5.638) 8.327 2.065 ( 3.095 -9.066 -6.305) 11.468 2.161 ( 3.560 -5.472 -0.921) 6.593 2.172 ( 3.885 2.833 8.011) 9.343 2.584 ( -9.927 3.223 -4.376) 11.318 2.686 ( -4.384 -2.627 4.186) 6.606 2.865 ( -18.757 3.452 -2.858) 19.285 2.895 ( -15.660 -0.270 -1.549) 15.739 3.180 ( 6.380 5.350 -0.053) 8.326 3.220 ( 4.980 -2.873 -3.611) 6.789 3.315 ( 4.028 1.943 -3.829) 5.887 3.353 ( 6.588 4.103 -1.618) 7.928 3.373 ( 8.336 1.556 2.297) 8.786 3.416 ( 8.107 -0.891 0.345) 8.163 3.523 ( 1.233 0.607 -2.185) 2.581 3.586 ( 0.073 -4.899 3.257) 5.883 3.745 ( -1.646 5.198 -4.742) 7.226 3.782 ( -2.218 4.585 -3.764) 6.333 3.878 ( 1.594 -5.974 -1.509) 6.364 3.922 ( -0.425 2.781 3.161) 4.231 3.943 ( 2.062 0.432 3.372) 3.976 3.996 ( 5.150 -3.811 -4.505) 7.832 4.046 ( -1.809 -2.554 5.899) 6.678 4.115 ( 3.400 -3.871 7.022) 8.710 4.155 ( 0.926 2.404 4.293) 5.007 4.234 ( 0.168 -4.094 -2.368) 4.732 4.358 ( 2.270 3.172 -3.505) 5.244 4.417 ( 5.930 2.785 -3.927) 7.638 4.614 ( 3.120 15.827 -15.586) 22.431 4.788 ( 2.632 -0.416 -1.855) 3.247 5.006 ( -1.695 -5.733 10.141) 11.772 5.037 ( 1.178 -11.178 12.770) 17.012 5.262 ( -14.125 4.234 -3.870) 15.245 5.383 ( -4.927 -9.557 -0.672) 10.773 5.478 ( -14.511 3.941 0.382) 15.042 5.664 ( -16.153 -6.165 8.225) 19.146 5.980 ( 13.072 6.114 -4.439) 15.099 6.079 ( 12.978 -2.178 0.061) 13.159 6.404 ( -3.042 5.503 0.202) 6.291 6.521 ( 1.148 -7.061 4.473) 8.437 6.638 ( 3.200 0.541 -11.047) 11.514 6.790 ( 1.867 -0.710 7.627) 7.884 6.874 ( -1.369 6.604 -0.451) 6.759 6.919 ( 0.239 0.125 -0.487) 0.556 6.996 ( 0.103 -1.928 -3.953) 4.400 7.029 ( 0.255 3.683 -1.239) 3.894 7.098 ( -0.571 -2.843 -0.297) 2.915 7.163 ( -0.751 -2.020 3.722) 4.300 8.911 ( 1.662 -1.002 0.404) 1.983 8.943 ( 1.759 -2.761 2.570) 4.162 9.022 ( -0.407 -0.163 -2.073) 2.119 9.070 ( 2.397 0.512 4.152) 4.821 9.140 ( 4.155 6.068 3.309) 8.064 9.172 ( 3.311 -5.354 -4.477) 7.725 9.307 ( 4.530 1.041 -9.198) 10.305 9.417 ( 4.209 1.669 6.154) 7.640 9.545 ( -7.633 -3.585 -9.847) 12.964 9.595 ( -12.267 7.995 5.854) 15.769 9.782 ( -0.776 6.470 -1.014) 6.595 9.801 ( -1.073 0.719 -7.165) 7.280 9.971 ( 8.395 2.727 -1.869) 9.023 10.036 ( 10.175 2.137 4.425) 11.300 10.234 ( 2.739 -3.552 5.665) 7.225 10.321 ( 6.536 -17.210 -0.148) 18.410 10.452 ( 7.169 1.256 -4.272) 8.440 10.524 ( 6.181 2.027 5.141) 8.292 10.584 ( 2.146 0.709 -3.200) 3.918 10.619 ( 1.606 -0.164 0.714) 1.765 10.704 ( -2.283 -9.176 -11.691) 15.037 10.738 ( -2.452 11.120 14.184) 18.189 10.885 ( -3.748 8.944 5.616) 11.206 10.952 ( -3.975 -5.739 -3.992) 8.043 10.991 ( -3.821 9.646 -4.352) 11.250 11.170 ( -0.614 -8.234 -2.833) 8.729 11.348 ( -5.454 4.520 -5.939) 9.244 11.449 ( 4.640 2.453 2.468) 5.800 11.532 ( 2.869 0.232 -3.042) 4.188 11.585 ( -1.510 -3.673 -1.323) 4.185 11.688 ( 0.998 8.408 -8.782) 12.199 11.720 ( -10.346 3.643 -0.301) 10.972 11.808 ( -6.469 -2.871 3.872) 8.067 11.937 ( -2.253 -1.700 11.262) 11.610 12.169 ( 7.861 6.568 -2.203) 10.478 12.265 ( -1.637 -4.756 -2.716) 5.717 12.277 ( 0.986 1.969 -10.237) 10.471 12.415 ( 2.745 -4.021 0.318) 4.879 12.579 ( 0.089 7.169 -4.905) 8.687 12.682 ( 1.709 2.784 2.891) 4.362 12.927 ( 0.918 3.431 -4.773) 5.950 13.121 ( 2.434 -7.773 11.889) 14.412 13.489 ( -5.296 -6.070 -9.564) 12.505 13.555 ( -8.813 4.575 10.182) 14.222 13.756 ( 1.553 6.484 -8.877) 11.102 14.011 ( 0.269 -9.070 10.237) 13.680 14.203 ( -3.670 -6.546 -1.181) 7.597 14.214 ( -4.252 0.298 6.921) 8.128 14.724 ( 6.513 5.567 -12.046) 14.782 14.849 ( 1.574 11.652 -8.264) 14.371 14.972 ( 8.513 -0.628 6.193) 10.546 15.218 ( 1.504 -11.128 12.163) 16.554 15.435 ( -4.429 0.091 -7.076) 8.348 15.548 ( -5.937 -5.524 1.538) 8.254 15.601 ( -5.786 5.257 4.207) 8.878 15.740 ( -6.998 -9.328 5.768) 13.010 16.125 ( 0.549 2.283 -2.454) 3.397 16.200 ( 2.400 -3.919 2.391) 5.180 16.298 ( 3.534 0.729 -0.697) 3.675 16.326 ( 3.708 0.766 2.930) 4.788 16.670 ( 0.212 4.981 5.617) 7.510 16.694 ( -0.203 -6.683 -3.073) 7.358 16.893 ( -4.111 2.082 -8.113) 9.330 17.048 ( -4.445 -3.719 7.474) 9.457 17.164 ( 3.168 7.158 -1.833) 8.040 17.195 ( 1.510 1.825 -4.976) 5.511 17.349 ( 1.291 -4.268 0.077) 4.460 17.370 ( 0.109 -1.340 3.893) 4.118 17.877 ( 0.226 2.802 -1.635) 3.252 17.921 ( -0.246 -2.060 -0.402) 2.113 17.935 ( -0.392 0.178 0.202) 0.476 17.952 ( -0.028 -0.254 1.199) 1.226 ======================= Grid point 12 (8/24) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 9.391 -20.965 -15.393) 27.653 1.661 ( 6.905 -19.925 -18.410) 27.993 2.523 ( -0.604 11.663 12.184) 16.877 2.579 ( -2.657 12.561 14.964) 19.716 2.669 ( -4.796 6.134 5.166) 9.344 2.779 ( -4.075 0.782 6.885) 8.038 2.862 ( 0.570 -24.046 -13.656) 27.659 2.899 ( -13.254 3.883 -0.492) 13.820 2.963 ( -6.713 -2.077 -1.725) 7.235 3.146 ( 4.843 -1.075 -4.686) 6.824 3.253 ( 4.077 4.579 -0.936) 6.202 3.313 ( 5.488 1.608 -2.436) 6.216 3.423 ( 2.596 2.359 -2.768) 4.468 3.458 ( 2.287 -1.910 1.616) 3.390 3.515 ( 4.690 5.039 -0.855) 6.937 3.560 ( 5.748 4.228 -1.862) 7.374 3.590 ( 1.054 -7.402 0.934) 7.535 3.643 ( 0.377 -0.980 -8.402) 8.468 3.750 ( -0.011 -11.853 -0.270) 11.856 3.912 ( 1.710 -2.496 0.053) 3.026 3.937 ( -3.403 11.629 -2.120) 12.301 4.078 ( -0.931 5.540 0.324) 5.627 4.122 ( -0.442 4.694 2.916) 5.544 4.191 ( -6.704 -0.564 8.028) 10.474 4.263 ( -1.101 2.457 3.952) 4.782 4.373 ( 2.780 3.725 -1.464) 4.873 4.411 ( 4.175 5.543 -5.229) 8.689 4.622 ( 5.329 5.619 -3.986) 8.710 4.627 ( 5.006 13.921 4.949) 15.600 4.887 ( 1.770 10.621 10.137) 14.789 4.959 ( -1.661 -10.470 12.449) 16.351 5.056 ( -4.936 -13.001 -5.878) 15.098 5.188 ( 2.312 -0.609 11.186) 11.439 5.326 ( -13.003 4.328 -4.576) 14.448 5.506 ( -11.113 -2.892 -2.092) 11.672 5.701 ( -14.631 -4.509 7.508) 17.052 6.011 ( 7.122 3.460 -4.311) 9.016 6.066 ( 12.872 2.802 0.572) 13.185 6.360 ( -3.353 -2.703 -10.703) 11.537 6.427 ( 0.950 -10.848 2.270) 11.124 6.449 ( 8.818 -2.963 -6.883) 11.572 6.740 ( -0.448 -9.149 -3.824) 9.926 6.783 ( 3.285 -7.287 -8.270) 11.502 6.812 ( 1.039 -5.828 -3.017) 6.644 6.900 ( 4.273 -9.836 -5.006) 11.834 7.143 ( -2.310 13.729 3.659) 14.395 7.238 ( -2.891 7.192 7.847) 11.030 7.293 ( -2.627 5.914 5.840) 8.717 8.865 ( 2.333 -2.336 -1.347) 3.566 8.945 ( -1.635 -4.344 -2.995) 5.525 8.957 ( -0.015 -2.342 0.669) 2.436 9.032 ( 1.938 -1.253 0.108) 2.310 9.116 ( 1.820 -0.892 3.093) 3.698 9.221 ( 6.813 0.687 -5.084) 8.528 9.287 ( 4.908 -0.536 -0.848) 5.010 9.327 ( -1.137 0.495 -7.721) 7.819 9.524 ( -0.857 -5.710 -7.692) 9.619 9.568 ( -0.508 2.903 0.499) 2.989 9.696 ( 8.474 -4.572 -10.705) 14.398 9.783 ( -9.689 -1.167 2.905) 10.182 9.940 ( 6.522 -12.899 -8.845) 16.945 10.031 ( 7.692 -12.051 0.736) 14.316 10.127 ( 1.158 11.515 2.685) 11.881 10.263 ( -0.534 -6.573 -7.326) 9.857 10.404 ( 3.665 0.911 -0.736) 3.847 10.412 ( 0.596 0.723 -2.553) 2.719 10.548 ( 2.851 -3.054 2.002) 4.633 10.661 ( -1.981 -0.741 2.754) 3.473 10.728 ( 1.484 7.636 4.543) 9.009 10.835 ( 4.117 1.891 2.467) 5.159 10.969 ( -7.395 5.184 0.403) 9.040 11.130 ( -1.597 1.972 10.335) 10.642 11.156 ( 0.040 5.889 8.812) 10.599 11.223 ( -5.447 8.914 -3.444) 11.000 11.358 ( -5.349 5.924 -5.564) 9.730 11.429 ( -3.130 -4.308 -2.101) 5.725 11.523 ( 4.467 4.912 -2.168) 6.984 11.562 ( 0.882 2.625 6.900) 7.435 11.646 ( 3.293 -3.187 -1.015) 4.693 11.698 ( -0.188 6.732 -4.646) 8.182 11.837 ( -6.702 -1.983 0.346) 6.997 12.053 ( 7.518 -3.838 -10.796) 13.704 12.104 ( 3.506 -0.295 -1.551) 3.845 12.165 ( -0.811 -2.274 -1.196) 2.694 12.261 ( -10.284 9.494 11.727) 18.260 12.533 ( 4.993 16.896 4.044) 18.076 12.797 ( -4.877 12.285 8.593) 15.765 12.880 ( 0.042 7.899 5.309) 9.518 12.933 ( -0.426 5.090 -0.106) 5.109 13.169 ( 1.353 -8.481 10.154) 13.298 13.267 ( -5.091 -6.856 -7.618) 11.444 13.655 ( -1.297 5.937 -7.547) 9.689 13.827 ( -3.104 4.323 7.061) 8.842 14.004 ( 0.506 -8.509 6.594) 10.777 14.065 ( -2.370 -8.418 -3.042) 9.260 14.306 ( -5.736 0.231 5.899) 8.231 14.692 ( 9.840 9.309 -6.791) 15.152 14.891 ( 2.217 11.840 -8.054) 14.490 15.100 ( 4.604 0.860 9.401) 10.503 15.184 ( 0.709 -8.386 1.648) 8.576 15.295 ( -7.855 -6.628 -4.158) 11.087 15.419 ( -1.376 -8.054 -0.945) 8.225 15.669 ( -5.395 -2.989 2.420) 6.626 15.801 ( -4.462 -0.449 7.956) 9.133 16.116 ( 0.821 0.713 -2.425) 2.658 16.149 ( 2.532 -4.028 -0.775) 4.820 16.211 ( 4.919 -3.986 -4.187) 7.591 16.367 ( -4.417 -4.032 -0.008) 5.980 16.558 ( 7.320 -2.716 -2.134) 8.094 16.794 ( 0.387 1.687 -6.704) 6.923 16.866 ( -2.755 5.995 7.099) 9.691 17.054 ( -7.122 -6.240 3.085) 9.959 17.166 ( 2.223 2.456 -4.066) 5.244 17.255 ( 0.534 4.509 0.162) 4.544 17.294 ( 3.463 -1.541 0.066) 3.791 17.405 ( -1.214 -0.397 3.254) 3.496 17.848 ( -0.532 -2.719 -1.783) 3.295 17.911 ( 1.330 2.059 -1.067) 2.673 17.940 ( -0.136 0.024 0.275) 0.308 17.969 ( -0.695 -0.459 1.215) 1.473 ======================= Grid point 17 (9/24) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 10.293 10.172 17.345) 22.589 2.084 ( 9.424 10.210 19.968) 24.326 2.302 ( -4.391 -7.293 -11.510) 14.316 2.364 ( -7.392 -4.630 -10.003) 13.272 2.511 ( -8.534 -6.731 -7.900) 13.436 2.545 ( -5.266 -8.281 -6.724) 11.896 2.725 ( -5.744 -8.645 -0.288) 10.384 2.731 ( -8.178 -4.423 1.373) 9.398 3.213 ( 6.589 4.341 -0.211) 7.893 3.272 ( 1.064 5.802 -3.682) 6.953 3.295 ( 2.141 1.034 -3.673) 4.375 3.353 ( 6.653 4.782 3.176) 8.787 3.467 ( 5.741 2.743 1.463) 6.529 3.501 ( 4.138 4.861 -5.789) 8.618 3.512 ( -0.011 3.214 -1.075) 3.389 3.623 ( -1.236 -0.485 4.260) 4.462 3.662 ( 5.240 1.818 -0.511) 5.570 3.736 ( -2.284 1.405 -6.438) 6.974 3.824 ( 9.651 9.129 11.561) 17.611 3.901 ( 3.542 2.342 3.598) 5.566 3.981 ( -1.106 0.161 6.722) 6.814 4.062 ( -4.089 -4.934 0.433) 6.423 4.080 ( 0.012 -2.293 4.050) 4.655 4.113 ( -3.245 -1.107 8.042) 8.742 4.219 ( 3.680 3.110 -5.013) 6.953 4.362 ( -0.409 -0.393 -0.454) 0.727 4.397 ( 10.310 6.101 -7.697) 14.240 4.473 ( 2.321 9.246 -15.718) 18.383 4.665 ( 9.019 -16.824 -11.807) 22.446 4.677 ( -18.206 7.605 -15.153) 24.878 4.854 ( 1.490 -2.751 -3.085) 4.394 5.137 ( -5.702 0.449 11.998) 13.291 5.194 ( -2.002 -6.186 12.866) 14.416 5.343 ( -5.743 -9.052 6.007) 12.289 5.412 ( -12.142 -6.795 3.738) 14.407 5.581 ( -10.761 -12.883 7.625) 18.437 6.043 ( 7.771 6.676 -5.168) 11.475 6.236 ( 1.446 10.431 0.179) 10.532 6.312 ( 8.352 -2.810 -0.956) 8.863 6.566 ( -1.511 2.365 3.464) 4.458 6.619 ( 1.132 4.268 5.126) 6.766 6.796 ( 2.460 -0.254 0.706) 2.572 6.831 ( 5.366 2.066 -5.808) 8.173 6.940 ( -0.943 1.891 5.418) 5.816 6.956 ( 2.147 0.380 -4.884) 5.349 7.069 ( -2.782 2.535 2.544) 4.543 7.081 ( -1.012 -4.819 -1.643) 5.191 7.193 ( -3.354 -3.593 -2.628) 5.574 8.958 ( 1.735 -1.093 3.975) 4.473 8.978 ( -0.429 5.321 2.231) 5.786 9.016 ( 0.537 1.569 -1.050) 1.963 9.047 ( 5.581 -0.804 4.327) 7.108 9.205 ( -5.436 2.537 -3.913) 7.162 9.255 ( 8.942 -5.078 4.852) 11.370 9.301 ( -6.754 6.994 -2.750) 10.104 9.330 ( 7.364 5.619 -3.501) 9.902 9.498 ( -2.351 -7.036 -6.381) 9.785 9.596 ( 2.805 0.510 0.012) 2.851 9.627 ( 0.169 3.418 3.153) 4.653 9.787 ( 1.838 1.912 -8.853) 9.241 10.040 ( 5.304 6.509 -1.142) 8.473 10.107 ( 6.896 2.116 -0.877) 7.267 10.363 ( 2.412 2.978 14.597) 15.092 10.452 ( 3.939 6.582 0.707) 7.704 10.464 ( -1.796 7.608 12.756) 14.961 10.528 ( 7.977 7.468 5.594) 12.276 10.605 ( 0.604 -1.384 -1.389) 2.052 10.618 ( 0.937 -2.120 1.708) 2.879 10.690 ( -1.825 -2.043 -4.678) 5.421 10.752 ( 1.432 1.640 -4.005) 4.558 10.844 ( 0.286 -8.856 -16.199) 18.464 10.872 ( -1.506 -3.185 -2.630) 4.396 11.012 ( -12.650 -5.636 -7.088) 15.557 11.157 ( 4.729 -0.324 0.701) 4.792 11.285 ( -9.200 9.416 -4.433) 13.891 11.382 ( 5.038 -8.301 -10.756) 14.491 11.502 ( 5.656 0.545 5.383) 7.828 11.578 ( -2.310 3.199 -2.131) 4.485 11.624 ( -4.770 -5.354 3.230) 7.864 11.681 ( 1.940 2.803 -7.010) 7.795 11.845 ( -3.865 1.543 8.378) 9.355 11.987 ( 11.507 -5.748 2.989) 13.205 12.092 ( -13.325 -2.734 -0.845) 13.629 12.215 ( -1.312 -0.484 -10.948) 11.037 12.295 ( 10.102 10.629 2.318) 14.846 12.474 ( 4.657 7.223 3.810) 9.401 12.550 ( -1.205 -1.651 -13.475) 13.629 12.708 ( -1.502 -4.369 -9.619) 10.671 12.901 ( 2.150 2.587 -3.511) 4.862 13.283 ( 3.583 -6.449 11.100) 13.328 13.351 ( -10.700 2.245 9.168) 14.268 13.510 ( -4.066 -7.745 -5.841) 10.518 13.717 ( 1.677 2.181 -7.586) 8.070 14.126 ( -0.501 -6.616 9.271) 11.400 14.135 ( -7.083 -0.701 8.682) 11.227 14.228 ( -6.494 -6.918 1.238) 9.568 14.720 ( 7.111 11.180 -8.943) 15.986 14.769 ( 8.620 5.719 -12.114) 15.930 15.114 ( 8.099 3.437 -2.254) 9.083 15.321 ( -3.058 -0.905 9.144) 9.684 15.355 ( -6.929 -3.095 8.759) 11.589 15.492 ( -2.805 -4.249 6.989) 8.647 15.551 ( -6.886 -8.314 -0.875) 10.831 15.740 ( -8.896 -7.847 2.782) 12.185 16.112 ( 2.083 2.059 -2.232) 3.682 16.263 ( -0.065 1.431 6.475) 6.632 16.320 ( 2.974 2.476 1.981) 4.348 16.356 ( 0.133 -1.788 0.821) 1.972 16.658 ( 4.093 2.118 2.675) 5.329 16.741 ( -3.327 -2.964 -3.599) 5.727 16.798 ( -1.722 1.616 -2.481) 3.426 17.051 ( -4.686 -5.745 6.088) 9.594 17.153 ( 5.513 3.775 -4.152) 7.867 17.183 ( 2.131 3.168 -6.525) 7.560 17.376 ( -0.992 0.113 3.525) 3.663 17.397 ( -1.491 -2.082 1.400) 2.919 17.860 ( 1.932 1.624 -1.550) 2.962 17.922 ( -0.324 0.382 1.165) 1.268 17.935 ( -0.357 -0.499 -0.033) 0.615 17.957 ( -0.763 -1.036 -0.017) 1.287 ======================= Grid point 64 (10/24) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 15.742 15.742 15.742) 27.266 1.514 ( 15.742 15.742 15.742) 27.266 2.612 ( 19.069 19.069 19.069) 33.028 2.652 ( -0.783 -0.783 -0.783) 1.357 2.663 ( -6.589 -6.589 -6.589) 11.413 2.663 ( -6.589 -6.589 -6.589) 11.413 2.802 ( -10.073 -10.073 -10.073) 17.447 2.802 ( -10.073 -10.073 -10.073) 17.447 2.894 ( -5.793 -5.793 -5.793) 10.033 3.185 ( 3.980 3.980 3.980) 6.894 3.327 ( 1.092 1.092 1.092) 1.892 3.327 ( 1.092 1.092 1.092) 1.892 3.440 ( 0.050 0.050 0.050) 0.086 3.524 ( 1.548 1.548 1.548) 2.681 3.524 ( 1.548 1.548 1.548) 2.681 3.590 ( 6.444 6.444 6.444) 11.161 3.617 ( 3.670 3.670 3.670) 6.357 3.617 ( 3.670 3.670 3.670) 6.357 3.667 ( -1.185 -1.185 -1.185) 2.052 4.015 ( -3.517 -3.517 -3.517) 6.091 4.015 ( -3.517 -3.517 -3.517) 6.091 4.038 ( -3.173 -3.173 -3.173) 5.495 4.133 ( -3.357 -3.357 -3.357) 5.815 4.133 ( -3.357 -3.357 -3.357) 5.815 4.238 ( -3.665 -3.665 -3.665) 6.349 4.544 ( 3.249 3.249 3.249) 5.628 4.570 ( -0.489 -0.489 -0.489) 0.847 4.570 ( -0.489 -0.489 -0.489) 0.847 4.759 ( 3.850 3.850 3.850) 6.668 4.759 ( 3.850 3.850 3.850) 6.668 5.049 ( -2.387 -2.387 -2.387) 4.134 5.131 ( -3.603 -3.603 -3.603) 6.240 5.131 ( -3.603 -3.603 -3.603) 6.240 5.326 ( -6.831 -6.831 -6.831) 11.832 5.382 ( -6.167 -6.167 -6.167) 10.682 5.382 ( -6.167 -6.167 -6.167) 10.682 6.097 ( 3.333 3.333 3.333) 5.773 6.278 ( 3.079 3.079 3.079) 5.333 6.278 ( 3.079 3.079 3.079) 5.333 6.287 ( 2.814 2.814 2.814) 4.874 6.579 ( 6.398 6.398 6.398) 11.081 6.579 ( 6.398 6.398 6.398) 11.081 6.728 ( 5.748 5.748 5.748) 9.957 6.832 ( 6.531 6.531 6.531) 11.312 6.832 ( 6.531 6.531 6.531) 11.312 7.228 ( -7.702 -7.702 -7.702) 13.341 7.294 ( -5.423 -5.423 -5.423) 9.394 7.294 ( -5.423 -5.423 -5.423) 9.394 8.860 ( 1.068 1.068 1.068) 1.850 8.921 ( 2.464 2.464 2.464) 4.267 8.921 ( 2.464 2.464 2.464) 4.267 9.080 ( 0.707 0.707 0.707) 1.225 9.136 ( 0.586 0.586 0.586) 1.015 9.136 ( 0.586 0.586 0.586) 1.015 9.391 ( 4.928 4.928 4.928) 8.535 9.391 ( 4.928 4.928 4.928) 8.535 9.477 ( 4.691 4.691 4.691) 8.126 9.609 ( -1.984 -1.984 -1.984) 3.436 9.609 ( -1.984 -1.984 -1.984) 3.436 9.733 ( 10.177 10.177 10.177) 17.628 9.964 ( 7.230 7.230 7.230) 12.522 9.964 ( 7.230 7.230 7.230) 12.522 10.134 ( 1.192 1.192 1.192) 2.064 10.289 ( -0.484 -0.484 -0.484) 0.839 10.423 ( 0.716 0.716 0.716) 1.240 10.423 ( 0.716 0.716 0.716) 1.240 10.584 ( 0.077 0.077 0.077) 0.133 10.584 ( 0.077 0.077 0.077) 0.133 10.849 ( -0.408 -0.408 -0.408) 0.707 10.918 ( -4.477 -4.477 -4.477) 7.755 10.918 ( -4.477 -4.477 -4.477) 7.755 11.185 ( -3.964 -3.964 -3.964) 6.866 11.185 ( -3.964 -3.964 -3.964) 6.866 11.286 ( 4.527 4.527 4.527) 7.842 11.310 ( -4.828 -4.828 -4.828) 8.363 11.310 ( -4.828 -4.828 -4.828) 8.363 11.465 ( 2.471 2.471 2.471) 4.280 11.647 ( 0.584 0.584 0.584) 1.011 11.700 ( -1.265 -1.265 -1.265) 2.191 11.700 ( -1.265 -1.265 -1.265) 2.191 11.973 ( -5.095 -5.095 -5.095) 8.826 11.973 ( -5.095 -5.095 -5.095) 8.826 12.142 ( 7.468 7.468 7.468) 12.934 12.142 ( 7.468 7.468 7.468) 12.934 12.226 ( -12.330 -12.330 -12.330) 21.356 12.700 ( -11.749 -11.749 -11.749) 20.350 12.903 ( -5.360 -5.360 -5.360) 9.285 12.903 ( -5.360 -5.360 -5.360) 9.285 13.028 ( 0.751 0.751 0.751) 1.301 13.111 ( 0.702 0.702 0.702) 1.216 13.111 ( 0.702 0.702 0.702) 1.216 13.677 ( -4.413 -4.413 -4.413) 7.644 13.895 ( 2.447 2.447 2.447) 4.239 13.895 ( 2.447 2.447 2.447) 4.239 13.980 ( -1.654 -1.654 -1.654) 2.865 14.259 ( -3.999 -3.999 -3.999) 6.927 14.956 ( 2.284 2.284 2.284) 3.956 14.956 ( 2.284 2.284 2.284) 3.956 15.136 ( -0.314 -0.314 -0.314) 0.545 15.163 ( -1.079 -1.079 -1.079) 1.868 15.163 ( -1.079 -1.079 -1.079) 1.868 15.252 ( 3.275 3.275 3.275) 5.672 15.682 ( -2.253 -2.253 -2.253) 3.903 15.682 ( -2.253 -2.253 -2.253) 3.903 16.142 ( 1.524 1.524 1.524) 2.640 16.142 ( 1.524 1.524 1.524) 2.640 16.216 ( 5.239 5.239 5.239) 9.074 16.289 ( 1.050 1.050 1.050) 1.818 16.629 ( 2.631 2.631 2.631) 4.557 16.851 ( 0.492 0.492 0.492) 0.852 16.851 ( 0.492 0.492 0.492) 0.852 16.920 ( -5.468 -5.468 -5.468) 9.471 17.235 ( 1.625 1.625 1.625) 2.814 17.235 ( 1.625 1.625 1.625) 2.814 17.365 ( -1.643 -1.643 -1.643) 2.845 17.365 ( -1.643 -1.643 -1.643) 2.845 17.820 ( 1.976 1.976 1.976) 3.423 17.941 ( -0.150 -0.150 -0.150) 0.259 17.947 ( -0.299 -0.299 -0.299) 0.518 17.947 ( -0.299 -0.299 -0.299) 0.518 ======================= Grid point 65 (11/24) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 11.654 14.923 14.655) 23.944 1.989 ( 6.624 15.417 15.923) 23.133 2.339 ( 2.492 -13.772 -15.793) 21.102 2.380 ( 2.962 -12.706 -11.062) 17.106 2.537 ( -9.267 -8.501 2.043) 12.741 2.557 ( -8.575 1.435 -10.926) 13.963 2.655 ( -15.772 -2.866 -0.295) 16.033 2.673 ( -16.460 -2.510 -3.064) 16.930 3.256 ( 5.607 3.481 2.871) 7.197 3.301 ( 6.687 3.550 2.919) 8.114 3.339 ( 5.936 3.707 7.292) 10.108 3.385 ( -0.094 4.463 0.639) 4.510 3.435 ( 2.738 0.970 1.326) 3.193 3.519 ( 3.313 -2.353 0.365) 4.080 3.561 ( 1.056 1.426 0.446) 1.830 3.607 ( 4.343 -1.797 -2.471) 5.310 3.711 ( 1.648 5.544 4.150) 7.119 3.770 ( -2.947 2.630 5.836) 7.047 3.833 ( 10.371 7.208 4.095) 13.277 3.909 ( 0.034 -2.283 4.932) 5.435 3.942 ( -1.518 2.755 -2.811) 4.219 4.011 ( 1.758 -1.784 -2.439) 3.496 4.025 ( 0.068 2.044 1.498) 2.535 4.112 ( -2.767 0.867 -0.256) 2.911 4.154 ( -3.599 -3.287 -1.122) 5.002 4.493 ( 11.275 -9.498 -15.064) 21.077 4.517 ( 8.464 -3.212 -1.319) 9.149 4.548 ( 8.108 -7.705 -3.131) 11.615 4.807 ( 0.909 -1.157 9.894) 10.002 4.831 ( 5.335 9.109 -6.133) 12.208 4.915 ( 2.558 -3.282 0.430) 4.184 5.012 ( 1.954 -5.809 -9.727) 11.497 5.089 ( -11.070 4.837 4.590) 12.923 5.187 ( -18.938 -3.996 3.563) 19.680 5.288 ( -14.772 -0.060 -2.431) 14.971 5.340 ( -16.143 -1.478 -3.175) 16.519 6.173 ( 7.963 2.946 1.509) 8.624 6.231 ( 10.800 -3.833 -0.214) 11.462 6.391 ( -1.090 9.214 -2.089) 9.511 6.424 ( -3.269 -2.056 6.758) 7.784 6.703 ( 6.473 3.611 7.619) 10.630 6.775 ( 2.384 5.331 1.554) 6.043 6.852 ( 0.962 2.582 2.325) 3.606 6.955 ( 2.826 4.898 0.638) 5.691 6.969 ( 0.081 -5.546 -0.512) 5.570 7.038 ( -3.019 1.672 0.525) 3.491 7.122 ( -0.837 -5.923 -4.220) 7.321 7.169 ( -3.074 -3.735 -4.664) 6.720 8.924 ( 3.362 3.052 2.385) 5.129 8.976 ( 4.787 -1.209 1.290) 5.103 9.033 ( 2.796 4.982 2.804) 6.364 9.087 ( 2.099 5.302 0.859) 5.767 9.104 ( 2.002 -3.383 1.565) 4.231 9.256 ( -6.582 3.424 1.686) 7.608 9.366 ( -1.664 -7.340 -3.315) 8.224 9.460 ( 10.430 -0.382 4.711) 11.451 9.495 ( -4.155 -0.541 -8.951) 9.883 9.522 ( -2.258 -2.797 -3.163) 4.788 9.669 ( -2.777 8.456 9.307) 12.878 9.887 ( -0.367 -4.426 -3.751) 5.813 10.133 ( 11.327 3.943 5.520) 13.203 10.166 ( 9.918 7.565 1.334) 12.545 10.194 ( 8.908 7.315 7.172) 13.575 10.377 ( 4.629 -5.695 4.806) 8.773 10.492 ( 0.165 6.499 5.323) 8.403 10.542 ( 2.036 8.218 5.097) 9.882 10.595 ( 5.201 5.191 3.959) 8.347 10.622 ( -0.812 1.409 1.141) 1.987 10.702 ( 3.293 -7.440 -7.309) 10.937 10.837 ( -5.176 0.300 -3.656) 6.344 10.882 ( 0.876 -7.674 -3.826) 8.619 10.913 ( 2.187 -8.332 -7.056) 11.135 11.034 ( -3.535 0.259 -7.081) 7.919 11.156 ( -5.443 -8.846 -3.746) 11.041 11.327 ( -12.129 -2.165 7.941) 14.658 11.389 ( -4.348 3.340 -3.206) 6.351 11.508 ( 1.392 3.606 -1.350) 4.094 11.592 ( -0.745 -1.874 0.605) 2.105 11.613 ( -1.612 2.944 -4.011) 5.230 11.691 ( -9.035 -6.876 0.733) 11.378 11.845 ( 7.123 -4.842 3.093) 9.152 11.892 ( 1.159 1.063 -10.088) 10.210 12.080 ( -10.699 3.763 5.687) 12.688 12.312 ( 2.883 -3.445 -4.289) 6.211 12.396 ( 4.248 7.174 0.112) 8.338 12.397 ( 3.389 -1.597 7.613) 8.485 12.705 ( 1.068 -6.839 -5.024) 8.553 12.744 ( -1.566 -5.147 -8.150) 9.765 13.030 ( 4.368 -3.029 4.125) 6.729 13.066 ( 3.912 2.800 -6.204) 7.850 13.277 ( -10.205 6.163 8.875) 14.862 13.496 ( -10.108 -7.155 -8.088) 14.792 13.895 ( 3.260 -2.940 3.263) 5.470 13.913 ( 2.089 2.155 -4.394) 5.321 14.056 ( -6.323 4.004 4.683) 8.828 14.162 ( -5.729 -3.228 -3.351) 7.381 14.938 ( 10.807 -3.709 5.033) 12.485 14.998 ( 7.443 2.354 -7.938) 11.133 15.101 ( 5.186 3.865 -2.741) 7.025 15.114 ( 5.050 -3.135 2.419) 6.418 15.309 ( -10.333 4.533 9.095) 14.493 15.400 ( -6.048 5.436 4.651) 9.368 15.536 ( -6.131 -3.780 -6.067) 9.417 15.606 ( -9.266 -5.708 -4.392) 11.736 16.178 ( 2.846 2.037 0.228) 3.507 16.188 ( 3.220 -0.366 1.943) 3.778 16.321 ( -1.963 2.243 1.898) 3.534 16.332 ( 2.134 1.735 1.280) 3.033 16.670 ( 5.544 1.673 0.960) 5.870 16.752 ( 0.462 -4.369 -4.922) 6.597 16.878 ( -3.759 -3.340 6.632) 8.322 16.904 ( -5.832 4.659 -3.852) 8.400 17.238 ( 3.598 0.959 -0.274) 3.734 17.264 ( 1.520 -1.536 -0.813) 2.309 17.332 ( 0.557 0.417 1.362) 1.529 17.355 ( -1.259 -0.277 -0.765) 1.499 17.878 ( 0.675 2.025 1.870) 2.838 17.922 ( 0.223 -1.145 -1.080) 1.590 17.937 ( -0.311 -0.626 0.530) 0.877 17.942 ( -0.765 0.167 -0.905) 1.197 ======================= Grid point 69 (12/24) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 28.202 0.000 0.000) 28.202 0.812 ( 28.732 0.000 0.000) 28.732 1.695 ( 58.707 0.000 0.000) 58.707 2.846 ( -0.618 -0.000 -0.000) 0.618 2.882 ( -3.945 -0.000 -0.000) 3.945 2.928 ( -2.236 -0.000 -0.000) 2.236 2.928 ( -1.813 -0.000 -0.000) 1.813 3.073 ( -5.116 -0.000 -0.000) 5.116 3.150 ( -6.059 -0.000 -0.000) 6.059 3.175 ( -0.454 -0.000 -0.000) 0.454 3.292 ( -3.527 -0.000 -0.000) 3.527 3.316 ( -14.526 -0.000 -0.000) 14.526 3.397 ( -2.104 -0.000 -0.000) 2.104 3.417 ( -3.212 -0.000 -0.000) 3.212 3.518 ( -2.448 -0.000 -0.000) 2.448 3.522 ( 5.080 0.000 0.000) 5.080 3.527 ( 7.022 0.000 0.000) 7.022 3.551 ( 12.601 0.000 0.000) 12.601 3.660 ( -12.596 -0.000 -0.000) 12.596 3.996 ( -16.500 -0.000 -0.000) 16.500 4.167 ( -10.280 -0.000 -0.000) 10.280 4.244 ( -10.597 -0.000 -0.000) 10.597 4.270 ( -6.138 -0.000 -0.000) 6.138 4.324 ( -0.810 -0.000 -0.000) 0.810 4.362 ( 4.000 0.000 0.000) 4.000 4.412 ( -0.597 -0.000 -0.000) 0.597 4.484 ( -17.029 -0.000 -0.000) 17.029 4.525 ( -14.438 -0.000 -0.000) 14.438 4.546 ( 5.609 0.000 0.000) 5.609 4.872 ( 8.675 0.000 0.000) 8.675 5.113 ( 10.348 0.000 0.000) 10.348 5.199 ( 9.874 0.000 0.000) 9.874 5.329 ( 13.566 0.000 0.000) 13.566 5.508 ( -10.297 -0.000 -0.000) 10.297 5.638 ( -10.865 -0.000 -0.000) 10.865 5.755 ( -11.285 -0.000 -0.000) 11.285 5.791 ( -8.141 -0.000 -0.000) 8.141 6.091 ( 1.108 0.000 0.000) 1.108 6.172 ( 2.077 0.000 0.000) 2.077 6.244 ( 9.106 0.000 0.000) 9.106 6.305 ( 8.802 0.000 0.000) 8.802 6.436 ( 9.394 0.000 0.000) 9.394 6.525 ( 13.806 0.000 0.000) 13.806 6.528 ( 16.081 0.000 0.000) 16.081 6.530 ( 17.354 0.000 0.000) 17.354 7.412 ( -12.336 -0.000 -0.000) 12.336 7.499 ( -6.560 -0.000 -0.000) 6.560 7.506 ( -6.051 -0.000 -0.000) 6.051 8.812 ( -1.688 -0.000 -0.000) 1.688 8.967 ( -0.440 -0.000 -0.000) 0.440 9.019 ( -1.319 -0.000 -0.000) 1.319 9.023 ( 1.358 0.000 0.000) 1.358 9.065 ( 4.733 0.000 0.000) 4.733 9.081 ( 3.562 0.000 0.000) 3.562 9.119 ( -3.460 -0.000 -0.000) 3.460 9.236 ( 8.569 0.000 0.000) 8.569 9.292 ( -0.738 -0.000 -0.000) 0.738 9.321 ( 1.219 0.000 0.000) 1.219 9.482 ( 18.186 0.000 0.000) 18.186 9.620 ( 5.040 0.000 0.000) 5.040 9.722 ( 3.387 0.000 0.000) 3.387 9.735 ( 17.129 0.000 0.000) 17.129 9.979 ( 7.862 0.000 0.000) 7.862 10.345 ( -15.896 -0.000 -0.000) 15.896 10.438 ( -5.140 -0.000 -0.000) 5.140 10.526 ( -0.928 -0.000 -0.000) 0.928 10.580 ( -0.328 -0.000 -0.000) 0.328 10.708 ( 5.339 0.000 0.000) 5.339 10.940 ( -9.605 -0.000 -0.000) 9.605 11.037 ( -6.407 -0.000 -0.000) 6.407 11.126 ( -4.611 -0.000 -0.000) 4.611 11.144 ( -3.440 -0.000 -0.000) 3.440 11.192 ( 1.575 0.000 0.000) 1.575 11.327 ( -0.638 -0.000 -0.000) 0.638 11.432 ( -0.330 -0.000 -0.000) 0.330 11.445 ( 9.095 0.000 0.000) 9.095 11.500 ( -6.875 -0.000 -0.000) 6.875 11.540 ( 2.481 0.000 0.000) 2.481 11.594 ( -2.556 -0.000 -0.000) 2.556 11.691 ( 10.828 0.000 0.000) 10.828 11.736 ( -8.287 -0.000 -0.000) 8.287 11.862 ( -0.402 -0.000 -0.000) 0.402 12.168 ( -27.812 -0.000 -0.000) 27.812 12.522 ( -12.665 -0.000 -0.000) 12.665 12.787 ( -23.081 -0.000 -0.000) 23.081 12.876 ( -6.199 -0.000 -0.000) 6.199 12.927 ( -4.880 -0.000 -0.000) 4.880 13.058 ( 1.317 0.000 0.000) 1.317 13.161 ( -12.271 -0.000 -0.000) 12.271 13.196 ( 10.922 0.000 0.000) 10.922 13.275 ( -11.908 -0.000 -0.000) 11.908 13.426 ( -1.388 -0.000 -0.000) 1.388 13.794 ( 18.123 0.000 0.000) 18.123 13.897 ( 14.398 0.000 0.000) 14.398 14.129 ( -4.308 -0.000 -0.000) 4.308 14.620 ( -0.073 -0.000 -0.000) 0.073 14.636 ( -13.266 -0.000 -0.000) 13.266 14.864 ( -1.274 -0.000 -0.000) 1.274 14.987 ( -15.739 -0.000 -0.000) 15.739 15.098 ( 13.304 0.000 0.000) 13.304 15.222 ( 0.576 0.000 0.000) 0.576 15.650 ( 5.933 0.000 0.000) 5.933 15.694 ( 2.438 0.000 0.000) 2.438 15.746 ( 6.905 0.000 0.000) 6.905 15.901 ( 17.180 0.000 0.000) 17.180 16.132 ( 1.375 0.000 0.000) 1.375 16.139 ( 4.200 0.000 0.000) 4.200 16.244 ( 7.286 0.000 0.000) 7.286 16.335 ( -9.584 -0.000 -0.000) 9.584 16.870 ( -0.985 -0.000 -0.000) 0.985 17.025 ( -3.636 -0.000 -0.000) 3.636 17.057 ( 4.182 0.000 0.000) 4.182 17.144 ( -0.171 -0.000 -0.000) 0.171 17.146 ( 4.338 0.000 0.000) 4.338 17.386 ( -7.570 -0.000 -0.000) 7.570 17.489 ( -0.780 -0.000 -0.000) 0.780 17.792 ( 4.756 0.000 0.000) 4.756 17.906 ( -2.504 -0.000 -0.000) 2.504 17.935 ( -0.305 -0.000 -0.000) 0.305 17.975 ( 1.670 0.000 0.000) 1.670 ======================= Grid point 72 (13/24) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 1.376 -0.791 -10.045) 10.170 2.220 ( 5.710 7.878 2.959) 10.170 2.269 ( 3.583 3.583 -3.583) 6.206 2.318 ( -3.891 -6.573 -6.837) 10.251 2.318 ( 1.473 4.155 9.255) 10.251 2.382 ( -1.875 -1.875 1.875) 3.247 2.524 ( -8.182 -8.790 5.752) 13.315 2.524 ( -6.967 -6.359 9.397) 13.315 3.336 ( 1.434 0.822 -3.880) 4.217 3.336 ( 2.657 3.268 -0.211) 4.217 3.337 ( 1.515 1.515 -1.515) 2.624 3.421 ( -2.320 -2.320 2.320) 4.019 3.506 ( 2.969 2.969 -2.969) 5.142 3.580 ( -0.107 -0.847 -2.853) 2.978 3.580 ( 1.373 2.113 1.587) 2.978 3.595 ( -0.668 -0.668 0.668) 1.157 3.754 ( 1.905 1.355 -4.103) 4.723 3.754 ( 3.004 3.554 -0.806) 4.723 3.878 ( -4.917 -5.652 1.977) 7.747 3.878 ( -3.447 -2.712 6.387) 7.747 3.983 ( 4.249 4.249 -4.249) 7.359 4.032 ( 0.227 -0.534 -3.270) 3.321 4.032 ( 1.748 2.509 1.295) 3.321 4.147 ( -4.617 -4.617 4.617) 7.997 4.441 ( 1.054 -2.752 -16.276) 16.541 4.441 ( 8.665 12.470 6.558) 16.541 4.474 ( 4.509 4.509 -4.509) 7.810 4.551 ( 5.803 5.803 -5.803) 10.051 4.787 ( 7.511 6.378 -12.045) 15.561 4.787 ( 9.778 10.911 -5.244) 15.561 4.851 ( 0.779 0.779 -0.779) 1.350 5.046 ( -5.394 -5.778 3.859) 8.796 5.046 ( -4.627 -4.243 6.162) 8.796 5.138 ( -17.498 -17.498 17.498) 30.308 5.153 ( -6.866 -7.249 5.334) 11.320 5.153 ( -6.100 -5.717 7.632) 11.320 6.242 ( 6.496 6.496 -6.496) 11.251 6.342 ( -0.039 -1.050 -4.001) 4.137 6.342 ( 1.981 2.991 2.060) 4.137 6.456 ( -4.998 -4.998 4.998) 8.657 6.778 ( 4.354 4.354 -4.354) 7.542 6.850 ( 0.586 0.325 -1.629) 1.761 6.850 ( 1.107 1.368 -0.064) 1.761 6.888 ( -3.682 -3.682 3.682) 6.377 7.031 ( 1.153 0.376 -4.264) 4.433 7.031 ( 2.709 3.487 0.402) 4.433 7.100 ( -2.225 -2.968 -0.749) 3.784 7.100 ( -0.738 0.006 3.712) 3.784 9.018 ( 2.022 1.270 -5.030) 5.568 9.018 ( 3.526 4.278 -0.517) 5.568 9.068 ( 1.088 1.088 -1.088) 1.884 9.156 ( 0.190 -1.048 -5.144) 5.254 9.156 ( 2.667 3.906 2.287) 5.254 9.197 ( -5.129 -5.129 5.129) 8.883 9.279 ( -5.021 -6.241 0.143) 8.011 9.279 ( -2.582 -1.363 7.460) 8.011 9.531 ( 7.099 7.099 -7.099) 12.295 9.706 ( -0.990 -2.700 -5.850) 6.519 9.706 ( 2.430 4.140 4.410) 6.519 9.721 ( -0.999 -0.999 0.999) 1.731 10.284 ( 6.763 5.680 -11.096) 14.182 10.284 ( 8.929 10.013 -4.597) 14.182 10.451 ( -3.228 -6.226 -8.761) 11.222 10.451 ( 2.766 5.763 9.223) 11.222 10.541 ( -0.657 -0.657 0.657) 1.137 10.548 ( -4.971 -6.279 -0.261) 8.013 10.548 ( -2.355 -1.047 7.587) 8.013 10.604 ( -1.439 -1.439 1.439) 2.492 10.783 ( 1.562 0.289 -6.651) 6.838 10.783 ( 4.106 5.378 0.983) 6.838 10.860 ( -0.470 -1.617 -4.116) 4.447 10.860 ( 1.823 2.970 2.763) 4.447 10.908 ( 8.544 8.544 -8.544) 14.798 11.209 ( -7.402 -9.959 -2.827) 12.727 11.209 ( -2.287 0.270 12.517) 12.727 11.226 ( -3.124 -3.124 3.124) 5.411 11.545 ( 0.614 0.614 -0.614) 1.063 11.546 ( -0.794 -1.300 -1.230) 1.958 11.546 ( 0.218 0.724 1.806) 1.958 11.660 ( -6.706 -6.706 6.706) 11.615 11.854 ( 6.248 6.248 -6.248) 10.822 12.043 ( -0.645 -0.645 0.645) 1.116 12.060 ( -3.770 -5.818 -4.425) 8.225 12.060 ( 0.328 2.377 7.867) 8.225 12.547 ( 2.022 0.940 -6.349) 6.729 12.547 ( 4.185 5.267 0.141) 6.729 12.636 ( -0.285 -1.401 -4.182) 4.420 12.636 ( 1.949 3.065 2.518) 4.420 13.017 ( 6.253 6.253 -6.253) 10.831 13.239 ( -5.954 -7.977 -2.140) 10.181 13.239 ( -1.907 0.117 10.001) 10.181 13.272 ( -5.050 -5.050 5.050) 8.747 13.859 ( 6.140 6.140 -6.140) 10.634 14.038 ( -4.532 -5.497 0.672) 7.156 14.038 ( -2.602 -1.637 6.462) 7.156 14.039 ( -3.713 -3.713 3.713) 6.431 14.999 ( 8.802 8.352 -10.603) 16.113 14.999 ( 9.702 10.152 -7.902) 16.113 15.236 ( -4.510 -4.740 3.591) 7.464 15.236 ( -4.051 -3.821 4.970) 7.464 15.277 ( 3.976 3.976 -3.976) 6.887 15.367 ( -4.556 -5.322 1.495) 7.164 15.367 ( -3.026 -2.261 6.087) 7.164 15.495 ( -8.024 -8.024 8.024) 13.898 16.192 ( 3.607 3.607 -3.607) 6.247 16.269 ( -0.045 -0.045 0.045) 0.078 16.321 ( -2.289 -2.658 0.817) 3.602 16.321 ( -1.553 -1.185 3.026) 3.602 16.739 ( 1.993 1.553 -3.755) 4.526 16.739 ( 2.874 3.315 -1.113) 4.526 16.796 ( 0.149 0.149 -0.149) 0.257 16.899 ( -5.413 -5.413 5.413) 9.376 17.264 ( 2.781 2.675 -3.209) 5.018 17.264 ( 2.995 3.102 -2.568) 5.018 17.346 ( -1.820 -1.905 1.478) 3.021 17.346 ( -1.649 -1.563 1.991) 3.021 17.903 ( 1.062 1.062 -1.062) 1.839 17.919 ( -0.412 -0.646 -0.526) 0.929 17.919 ( 0.057 0.291 0.881) 0.929 17.938 ( -0.685 -0.685 0.685) 1.187 ======================= Grid point 77 (14/24) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 27.103 -9.536 0.000) 28.732 1.323 ( 24.160 -17.712 0.000) 29.957 2.567 ( 51.562 -9.527 0.000) 52.435 2.704 ( -6.358 11.760 -0.000) 13.369 2.770 ( -6.900 5.691 -0.000) 8.944 2.887 ( -2.910 3.962 -0.000) 4.916 2.893 ( -13.641 13.507 -0.000) 19.197 2.933 ( -1.934 -4.027 0.000) 4.467 3.036 ( -4.626 -5.690 0.000) 7.333 3.130 ( -11.767 -1.848 -0.000) 11.911 3.139 ( -3.755 -0.116 -0.000) 3.757 3.248 ( -6.265 -0.904 -0.000) 6.330 3.376 ( -2.150 -1.365 -0.000) 2.547 3.390 ( -3.156 -7.044 0.000) 7.719 3.471 ( -7.138 0.195 -0.000) 7.141 3.508 ( -10.654 -3.171 -0.000) 11.116 3.597 ( 4.190 2.570 0.000) 4.915 3.623 ( 8.929 2.347 0.000) 9.233 3.749 ( 14.372 0.453 0.000) 14.379 3.868 ( 1.971 -3.118 0.000) 3.689 3.972 ( -16.358 2.078 -0.000) 16.489 4.088 ( -7.450 0.042 -0.000) 7.450 4.120 ( -12.780 2.208 -0.000) 12.969 4.227 ( -9.910 -7.674 -0.000) 12.534 4.315 ( -3.639 3.766 -0.000) 5.237 4.378 ( -2.886 -0.511 -0.000) 2.931 4.419 ( -10.064 -5.707 -0.000) 11.570 4.454 ( 2.571 1.723 0.000) 3.095 4.623 ( 5.944 2.593 0.000) 6.485 5.032 ( 13.481 -1.908 0.000) 13.615 5.175 ( -13.874 26.312 -0.000) 29.746 5.216 ( 11.867 7.853 0.000) 14.231 5.252 ( 6.922 9.079 -0.000) 11.416 5.410 ( -7.569 -4.160 -0.000) 8.637 5.502 ( 5.928 -2.014 0.000) 6.261 5.778 ( -2.300 -8.684 0.000) 8.984 5.839 ( -4.740 -13.806 0.000) 14.597 6.042 ( -2.519 7.501 -0.000) 7.912 6.198 ( 1.056 -6.024 0.000) 6.116 6.403 ( 9.100 -1.700 0.000) 9.257 6.411 ( 8.160 0.748 0.000) 8.194 6.609 ( 7.169 -6.941 0.000) 9.979 6.736 ( 11.010 -3.137 0.000) 11.448 6.756 ( 12.549 -1.604 0.000) 12.651 6.795 ( 13.798 -3.742 0.000) 14.297 7.199 ( -14.898 2.116 -0.000) 15.047 7.355 ( -8.150 4.818 -0.000) 9.468 7.382 ( -7.681 3.435 -0.000) 8.414 8.828 ( 2.388 -1.072 0.000) 2.617 8.927 ( 2.576 1.318 0.000) 2.894 9.032 ( 1.416 1.205 0.000) 1.859 9.039 ( 1.575 3.403 -0.000) 3.750 9.088 ( -3.031 -3.165 0.000) 4.382 9.137 ( 3.081 0.545 0.000) 3.129 9.182 ( 2.725 -10.838 0.000) 11.175 9.245 ( -0.465 2.808 -0.000) 2.846 9.439 ( 0.958 -11.946 0.000) 11.985 9.443 ( 10.944 -6.526 0.000) 12.742 9.613 ( -2.346 2.766 -0.000) 3.627 9.784 ( 14.187 -4.964 0.000) 15.030 9.822 ( 5.455 -7.041 0.000) 8.907 9.994 ( 18.216 4.014 0.000) 18.654 10.111 ( -17.345 -2.046 -0.000) 17.465 10.158 ( 11.812 -5.975 0.000) 13.237 10.385 ( -3.760 -1.580 -0.000) 4.079 10.461 ( -3.150 5.627 -0.000) 6.449 10.573 ( 2.983 3.528 -0.000) 4.620 10.728 ( -2.132 4.595 -0.000) 5.066 10.807 ( -1.387 0.507 -0.000) 1.477 10.818 ( -14.992 3.717 -0.000) 15.446 11.043 ( -5.907 0.542 -0.000) 5.932 11.177 ( -0.225 -1.594 0.000) 1.610 11.199 ( -1.048 3.871 -0.000) 4.010 11.303 ( -0.498 -5.146 0.000) 5.170 11.388 ( -9.999 9.787 -0.000) 13.992 11.415 ( -3.187 -2.279 -0.000) 3.918 11.444 ( -2.492 -1.914 -0.000) 3.142 11.548 ( -4.648 0.106 -0.000) 4.649 11.679 ( -2.962 -5.502 0.000) 6.248 11.702 ( -5.656 8.789 -0.000) 10.452 11.759 ( -0.436 -13.302 0.000) 13.309 11.864 ( 10.408 -2.040 0.000) 10.606 11.950 ( -1.566 -6.530 0.000) 6.715 12.312 ( -13.848 1.130 -0.000) 13.894 12.449 ( -21.255 1.732 -0.000) 21.326 12.594 ( -8.681 18.888 -0.000) 20.787 12.870 ( -3.574 0.012 -0.000) 3.574 12.941 ( -14.089 0.943 -0.000) 14.121 13.034 ( -14.896 5.588 -0.000) 15.909 13.192 ( 6.128 -4.875 0.000) 7.830 13.304 ( 11.220 7.203 0.000) 13.333 13.487 ( -2.622 -10.264 0.000) 10.593 13.999 ( -2.293 7.577 -0.000) 7.916 14.046 ( 14.352 -1.049 0.000) 14.391 14.069 ( 8.797 2.901 0.000) 9.263 14.492 ( 1.247 11.493 -0.000) 11.561 14.499 ( -11.496 -6.394 -0.000) 13.155 14.792 ( -13.966 -3.656 -0.000) 14.436 15.007 ( -4.584 -15.403 0.000) 16.070 15.225 ( 7.119 6.809 0.000) 9.850 15.327 ( 13.561 -3.767 0.000) 14.075 15.542 ( 7.058 16.749 -0.000) 18.176 15.738 ( 7.229 0.040 0.000) 7.229 15.909 ( 0.625 0.602 0.000) 0.868 16.078 ( -1.855 0.564 -0.000) 1.939 16.123 ( 5.129 1.749 0.000) 5.419 16.147 ( 8.664 -0.791 0.000) 8.700 16.390 ( -3.131 -10.947 0.000) 11.386 16.403 ( 10.823 -4.113 0.000) 11.578 16.767 ( -1.298 5.816 -0.000) 5.959 16.982 ( -5.417 5.262 -0.000) 7.553 17.049 ( -3.596 -7.341 0.000) 8.174 17.193 ( 4.207 2.644 0.000) 4.969 17.231 ( 7.798 -0.230 0.000) 7.801 17.264 ( -9.306 -0.031 -0.000) 9.306 17.460 ( -0.376 2.550 -0.000) 2.578 17.850 ( 4.283 0.373 0.000) 4.299 17.872 ( -3.768 -1.489 -0.000) 4.052 17.938 ( -0.082 -0.546 0.000) 0.552 17.989 ( 0.846 0.721 0.000) 1.112 ======================= Grid point 78 (15/24) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 26.805 0.000 10.202) 28.680 1.350 ( 24.589 0.000 17.503) 30.182 2.561 ( 51.020 0.000 8.784) 51.770 2.680 ( -7.323 0.000 -11.766) 13.859 2.814 ( -7.144 0.000 -8.632) 11.205 2.832 ( -5.797 -0.000 -3.611) 6.830 2.898 ( -6.726 -0.000 -5.245) 8.530 2.982 ( -4.837 -0.000 -4.588) 6.666 3.025 ( -7.102 -0.000 4.472) 8.393 3.083 ( -6.145 -0.000 6.365) 8.847 3.245 ( -4.141 -0.000 2.233) 4.704 3.255 ( -5.036 -0.000 7.189) 8.777 3.295 ( -5.379 -0.000 -3.791) 6.581 3.381 ( -3.056 -0.000 0.841) 3.170 3.450 ( -11.652 -0.000 -0.891) 11.686 3.518 ( -4.797 -0.000 3.720) 6.070 3.609 ( 7.702 0.000 -1.615) 7.869 3.637 ( 7.098 0.000 -0.273) 7.103 3.781 ( 15.877 0.000 2.889) 16.138 3.868 ( -7.887 -0.000 4.552) 9.107 3.962 ( -9.081 0.000 -9.817) 13.373 4.054 ( -9.034 -0.000 3.531) 9.699 4.120 ( -11.641 -0.000 -0.601) 11.657 4.213 ( -10.046 -0.000 1.219) 10.120 4.346 ( -4.788 -0.000 -1.242) 4.946 4.383 ( 1.150 0.000 -6.177) 6.283 4.405 ( -6.613 -0.000 6.810) 9.492 4.430 ( -5.230 -0.000 4.112) 6.652 4.735 ( 5.967 -0.000 9.858) 11.523 4.945 ( 3.554 0.000 -12.866) 13.348 5.044 ( 8.972 0.000 -16.160) 18.484 5.201 ( -5.028 0.000 -15.734) 16.518 5.370 ( 12.461 0.000 -9.576) 15.716 5.537 ( -9.198 -0.000 5.469) 10.701 5.547 ( 10.757 0.000 7.650) 13.199 5.668 ( -9.495 -0.000 9.338) 13.317 5.765 ( -2.318 -0.000 2.300) 3.266 6.080 ( -0.491 0.000 -3.509) 3.543 6.166 ( -0.712 -0.000 3.403) 3.477 6.445 ( 7.731 -0.000 9.579) 12.309 6.499 ( 7.884 0.000 7.826) 11.109 6.528 ( 9.382 0.000 -4.411) 10.367 6.723 ( 14.615 0.000 -0.325) 14.619 6.739 ( 7.654 0.000 3.992) 8.633 6.813 ( 13.480 0.000 3.853) 14.020 7.201 ( -14.306 -0.000 -1.887) 14.429 7.365 ( -8.849 -0.000 -3.413) 9.484 7.374 ( -7.036 -0.000 -4.578) 8.394 8.843 ( 2.786 -0.000 3.320) 4.334 8.953 ( 3.071 0.000 -5.129) 5.979 8.996 ( 1.954 0.000 -0.323) 1.981 8.999 ( -1.043 -0.000 -0.761) 1.291 9.076 ( 0.279 0.000 -1.260) 1.290 9.175 ( 0.710 -0.000 1.748) 1.886 9.181 ( 2.063 -0.000 7.647) 7.920 9.351 ( -3.718 -0.000 8.610) 9.378 9.382 ( 2.015 -0.000 7.581) 7.845 9.408 ( 11.503 0.000 2.749) 11.828 9.598 ( 9.239 0.000 -1.513) 9.362 9.717 ( -0.758 0.000 -4.286) 4.353 9.875 ( 10.834 -0.000 11.235) 15.607 10.033 ( 19.003 0.000 0.978) 19.028 10.101 ( -18.558 -0.000 0.621) 18.569 10.167 ( 13.807 0.000 7.500) 15.713 10.373 ( -3.784 -0.000 0.400) 3.805 10.475 ( -2.053 0.000 -3.943) 4.445 10.590 ( 1.105 0.000 -0.242) 1.131 10.710 ( 1.660 0.000 -7.744) 7.920 10.812 ( -13.284 -0.000 -4.997) 14.192 10.829 ( -6.500 -0.000 1.595) 6.693 10.996 ( -5.464 -0.000 -5.149) 7.508 11.148 ( -3.804 -0.000 -1.619) 4.135 11.166 ( -2.245 0.000 -6.343) 6.728 11.306 ( -4.590 -0.000 -0.238) 4.596 11.376 ( -5.018 -0.000 4.918) 7.027 11.458 ( -2.271 -0.000 2.458) 3.347 11.548 ( -6.501 -0.000 2.022) 6.809 11.584 ( 9.633 0.000 2.278) 9.898 11.623 ( 2.691 -0.000 6.412) 6.953 11.686 ( -11.536 -0.000 2.694) 11.847 11.753 ( 3.344 0.000 -5.792) 6.688 11.849 ( -10.451 -0.000 4.961) 11.569 11.986 ( 6.800 -0.000 10.191) 12.251 12.158 ( -14.642 0.000 -14.917) 20.902 12.572 ( -21.251 -0.000 8.716) 22.968 12.735 ( -4.951 0.000 -8.049) 9.450 12.846 ( -15.006 -0.000 -8.634) 17.313 12.893 ( -3.860 -0.000 3.017) 4.899 12.941 ( -15.508 -0.000 -11.545) 19.333 13.136 ( 8.361 0.000 -4.622) 9.554 13.368 ( 12.251 0.000 1.109) 12.301 13.502 ( -6.654 -0.000 10.642) 12.551 13.998 ( -7.170 0.000 -7.380) 10.289 14.014 ( 16.178 0.000 -3.621) 16.579 14.092 ( 11.922 0.000 0.788) 11.948 14.415 ( -4.387 0.000 -4.563) 6.330 14.692 ( -8.054 -0.000 9.130) 12.175 14.784 ( -15.327 -0.000 2.243) 15.490 14.843 ( 0.261 0.000 -0.816) 0.856 15.226 ( 12.822 0.000 -4.210) 13.495 15.354 ( 8.180 0.000 5.154) 9.669 15.621 ( 3.589 0.000 -9.220) 9.894 15.711 ( 5.225 0.000 -3.771) 6.444 15.945 ( 5.810 -0.000 10.578) 12.069 16.028 ( 8.268 0.000 -10.664) 13.494 16.135 ( -0.594 -0.000 0.446) 0.742 16.198 ( 3.048 0.000 -0.267) 3.059 16.284 ( -2.623 -0.000 5.310) 5.922 16.390 ( 10.022 0.000 2.919) 10.438 16.892 ( -1.479 -0.000 4.691) 4.919 16.980 ( -5.198 -0.000 2.127) 5.617 16.994 ( -4.285 -0.000 -2.998) 5.230 17.111 ( 7.329 0.000 -8.001) 10.850 17.263 ( -9.320 -0.000 0.065) 9.320 17.296 ( 5.823 0.000 3.217) 6.653 17.461 ( -0.513 0.000 -2.443) 2.496 17.827 ( 1.226 0.000 -0.875) 1.507 17.901 ( -0.555 -0.000 2.530) 2.590 17.934 ( -0.279 -0.000 0.312) 0.418 17.986 ( 0.854 0.000 -1.109) 1.400 ======================= Grid point 85 (16/24) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 24.982 -13.917 0.000) 28.597 1.881 ( 19.404 -16.576 0.000) 25.520 2.360 ( -15.609 21.956 -0.000) 26.939 2.379 ( -11.379 16.591 -0.000) 20.118 2.660 ( -4.501 1.242 -0.000) 4.669 2.763 ( -2.214 4.778 -0.000) 5.266 2.988 ( -0.732 -6.495 0.000) 6.536 3.043 ( -7.989 -4.870 -0.000) 9.357 3.081 ( -2.074 -5.947 0.000) 6.298 3.119 ( -7.692 -0.240 -0.000) 7.695 3.124 ( -4.618 -3.093 -0.000) 5.558 3.237 ( 8.917 -2.130 0.000) 9.168 3.354 ( -5.722 -0.374 -0.000) 5.734 3.378 ( -3.717 1.525 -0.000) 4.018 3.457 ( -4.138 -7.271 0.000) 8.366 3.542 ( 21.521 -10.393 0.000) 23.899 3.660 ( 1.790 -5.822 0.000) 6.091 3.733 ( 12.499 0.005 0.000) 12.499 3.758 ( -13.211 -3.966 -0.000) 13.794 3.926 ( 8.119 -2.577 0.000) 8.518 3.963 ( -8.551 0.268 -0.000) 8.556 3.996 ( 1.448 2.002 -0.000) 2.471 4.075 ( 6.883 -4.827 0.000) 8.407 4.200 ( -5.882 1.761 -0.000) 6.140 4.216 ( -6.475 -7.994 0.000) 10.287 4.294 ( 0.588 11.018 -0.000) 11.034 4.373 ( -13.157 -11.868 -0.000) 17.718 4.413 ( -13.000 29.484 -0.000) 32.222 4.447 ( 4.441 4.864 -0.000) 6.586 4.788 ( 2.424 4.992 -0.000) 5.549 5.170 ( 1.268 8.850 -0.000) 8.941 5.225 ( 11.457 13.498 -0.000) 17.705 5.296 ( 10.895 -8.497 0.000) 13.817 5.418 ( 1.873 0.007 0.000) 1.873 5.578 ( -0.075 -5.151 0.000) 5.152 5.832 ( -7.492 7.270 -0.000) 10.439 5.891 ( 3.442 -4.006 0.000) 5.282 5.910 ( -2.441 0.310 -0.000) 2.461 6.394 ( 1.555 -17.393 0.000) 17.462 6.466 ( -1.413 1.912 -0.000) 2.377 6.523 ( 7.312 1.217 0.000) 7.412 6.797 ( 1.704 -8.661 0.000) 8.827 6.880 ( 6.725 1.323 0.000) 6.854 6.911 ( -0.049 -7.589 0.000) 7.589 6.960 ( 4.717 0.214 0.000) 4.722 6.969 ( -7.852 5.850 -0.000) 9.792 7.185 ( -2.911 6.011 -0.000) 6.679 7.232 ( -3.023 4.290 -0.000) 5.248 8.892 ( 3.759 -1.329 0.000) 3.987 8.970 ( 1.531 2.149 -0.000) 2.639 9.033 ( 0.037 0.433 -0.000) 0.435 9.041 ( 2.024 -2.105 0.000) 2.921 9.118 ( 2.243 -2.780 0.000) 3.573 9.158 ( 1.360 -1.713 0.000) 2.187 9.167 ( -4.126 4.167 -0.000) 5.864 9.415 ( 2.224 -15.417 0.000) 15.577 9.484 ( -4.416 6.150 -0.000) 7.571 9.600 ( -3.736 -11.638 0.000) 12.223 9.711 ( 9.393 -6.473 0.000) 11.407 9.822 ( -7.842 -3.650 -0.000) 8.650 9.844 ( -15.586 0.856 -0.000) 15.610 10.137 ( 8.895 12.539 -0.000) 15.373 10.185 ( 21.333 -7.212 0.000) 22.520 10.311 ( -0.590 6.089 -0.000) 6.117 10.352 ( -0.130 -2.176 0.000) 2.179 10.475 ( 8.711 -9.215 0.000) 12.681 10.561 ( 0.461 5.724 -0.000) 5.742 10.615 ( -4.052 0.810 -0.000) 4.132 10.629 ( -0.407 -0.137 -0.000) 0.429 10.885 ( 4.988 -6.385 0.000) 8.103 10.953 ( -6.074 0.428 -0.000) 6.089 11.012 ( -23.627 4.431 -0.000) 24.039 11.034 ( -7.935 15.844 -0.000) 17.720 11.136 ( -0.895 -0.928 0.000) 1.290 11.401 ( -2.970 -5.868 0.000) 6.577 11.419 ( -1.897 -1.994 0.000) 2.752 11.427 ( -3.435 2.531 -0.000) 4.267 11.507 ( -3.878 -4.739 0.000) 6.123 11.524 ( 5.528 -7.285 0.000) 9.145 11.881 ( 1.217 -1.707 0.000) 2.096 11.918 ( -8.107 -4.715 -0.000) 9.379 11.972 ( 4.836 -4.045 0.000) 6.304 12.024 ( -3.570 -1.341 -0.000) 3.813 12.198 ( -3.646 -8.833 0.000) 9.556 12.248 ( -1.014 11.802 -0.000) 11.846 12.268 ( -5.076 -7.574 0.000) 9.118 12.687 ( -12.235 7.722 -0.000) 14.469 12.716 ( -10.148 5.067 -0.000) 11.343 12.884 ( -2.321 -1.531 -0.000) 2.780 13.286 ( 9.380 12.173 -0.000) 15.368 13.390 ( 4.239 -7.563 0.000) 8.670 13.592 ( -2.261 -10.407 0.000) 10.650 13.797 ( -4.876 11.301 -0.000) 12.308 14.141 ( 10.519 7.786 0.000) 13.087 14.214 ( 9.033 -0.112 0.000) 9.034 14.367 ( 1.435 9.635 -0.000) 9.741 14.511 ( -4.822 -10.749 0.000) 11.781 14.698 ( -12.671 -9.210 -0.000) 15.665 15.007 ( -5.868 2.460 -0.000) 6.363 15.319 ( 11.095 0.791 0.000) 11.123 15.451 ( 6.500 9.788 -0.000) 11.749 15.557 ( 11.448 -2.951 0.000) 11.822 15.763 ( -4.800 9.768 -0.000) 10.884 15.846 ( 7.923 0.325 0.000) 7.929 16.100 ( -2.434 -0.657 -0.000) 2.521 16.139 ( 0.737 -5.101 0.000) 5.154 16.290 ( 10.510 3.415 0.000) 11.050 16.369 ( -6.129 4.329 -0.000) 7.504 16.627 ( 11.208 -4.495 0.000) 12.076 16.775 ( -2.166 -2.336 0.000) 3.185 16.816 ( -2.693 3.051 -0.000) 4.069 17.096 ( -4.140 -7.157 0.000) 8.269 17.125 ( -10.109 -0.765 -0.000) 10.138 17.187 ( 2.781 6.048 -0.000) 6.657 17.334 ( 6.547 0.150 0.000) 6.548 17.423 ( 1.134 3.271 -0.000) 3.462 17.844 ( -4.286 -2.666 -0.000) 5.047 17.904 ( 2.808 -0.705 0.000) 2.895 17.945 ( 0.612 -0.042 0.000) 0.613 17.976 ( -0.237 1.672 -0.000) 1.689 ======================= Grid point 86 (17/24) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 24.521 -7.410 6.342) 26.389 1.774 ( 24.594 -9.848 11.622) 28.930 2.521 ( -9.637 6.484 -11.598) 16.414 2.587 ( -9.224 12.062 -5.801) 16.255 2.716 ( -9.667 -1.008 -13.417) 16.568 2.725 ( -9.481 11.568 -0.255) 14.959 2.863 ( -2.017 1.236 -6.021) 6.469 2.903 ( -6.199 7.813 0.130) 9.974 3.033 ( -1.711 -8.829 5.258) 10.418 3.161 ( -5.299 -1.386 6.392) 8.417 3.199 ( 3.290 -3.915 4.891) 7.076 3.242 ( 6.518 -1.180 3.195) 7.354 3.313 ( -5.797 -9.834 0.623) 11.433 3.377 ( -7.072 -5.532 2.938) 9.447 3.406 ( -10.980 -2.663 7.304) 13.454 3.462 ( 23.333 -8.705 8.818) 26.419 3.612 ( -2.584 0.714 -0.942) 2.841 3.744 ( 9.382 2.577 -2.930) 10.161 3.760 ( -9.608 3.320 1.340) 10.254 3.866 ( -1.600 -2.904 -0.483) 3.350 3.975 ( -0.825 -0.649 4.264) 4.391 4.026 ( 6.288 -2.753 1.365) 6.999 4.051 ( -3.594 -4.786 3.786) 7.082 4.092 ( -2.001 -4.294 0.573) 4.771 4.220 ( -10.587 -2.550 6.674) 12.772 4.320 ( -1.294 2.460 -2.583) 3.794 4.359 ( 1.492 4.200 -7.450) 8.682 4.478 ( 3.279 3.770 -3.497) 6.099 4.766 ( 2.523 6.669 6.266) 9.493 4.933 ( -9.494 -5.769 -25.796) 28.087 4.985 ( -9.132 19.469 -2.932) 21.703 5.235 ( 8.177 7.963 -1.837) 11.560 5.284 ( 12.184 -0.108 -4.963) 13.156 5.498 ( 6.618 4.089 -0.252) 7.784 5.607 ( 6.624 8.226 3.174) 11.028 5.745 ( -2.136 -5.428 -3.685) 6.900 5.831 ( -0.503 -13.145 3.040) 13.501 6.077 ( -1.891 6.323 11.534) 13.289 6.169 ( -1.498 -12.633 -3.372) 13.161 6.499 ( 1.449 2.571 4.657) 5.514 6.608 ( 6.844 0.116 8.033) 10.554 6.685 ( 3.999 -6.079 -1.209) 7.376 6.777 ( -5.167 -5.013 -0.371) 7.209 6.908 ( 7.413 -0.231 -0.318) 7.424 6.963 ( 2.625 0.682 -0.069) 2.713 7.049 ( 1.076 1.876 0.215) 2.173 7.217 ( -5.946 3.938 -4.083) 8.218 7.271 ( -4.557 1.864 -1.831) 5.253 8.896 ( 3.371 -0.876 3.446) 4.899 8.958 ( 1.722 -1.039 -0.461) 2.063 9.006 ( 1.785 0.613 -2.738) 3.325 9.069 ( -0.205 -0.868 0.523) 1.034 9.112 ( 2.758 -3.093 3.818) 5.635 9.167 ( -2.064 -5.686 2.541) 6.562 9.238 ( 0.597 1.607 1.417) 2.224 9.271 ( -1.608 1.058 4.373) 4.778 9.457 ( 2.573 -6.359 1.710) 7.069 9.565 ( -1.473 -1.080 3.471) 3.923 9.671 ( 5.100 0.516 -0.169) 5.129 9.698 ( -6.973 -1.786 -2.906) 7.762 9.887 ( -9.924 -5.148 5.072) 12.276 10.083 ( 10.812 -4.923 0.364) 11.886 10.281 ( 14.408 1.551 3.155) 14.831 10.349 ( -1.121 -1.578 1.586) 2.503 10.390 ( 13.347 -1.734 3.536) 13.916 10.414 ( 3.393 4.088 1.179) 5.442 10.598 ( -1.003 -0.450 -0.453) 1.189 10.625 ( -7.723 -1.430 -1.345) 7.969 10.706 ( -1.545 6.297 4.797) 8.065 10.797 ( -0.361 -4.340 -6.123) 7.514 10.907 ( -6.900 1.511 -2.340) 7.441 10.968 ( -16.121 -1.032 -6.853) 17.548 11.185 ( -1.135 -0.699 -8.357) 8.463 11.231 ( -9.950 4.680 9.510) 14.538 11.294 ( -2.282 9.574 -3.596) 10.478 11.355 ( -11.320 -4.022 -2.784) 12.331 11.395 ( -2.085 -4.510 -0.848) 5.041 11.500 ( 0.111 2.584 7.632) 8.059 11.637 ( -0.058 3.331 7.039) 7.788 11.763 ( 5.081 1.735 -2.448) 5.901 11.862 ( -0.024 -10.358 -4.446) 11.271 11.905 ( 3.499 -8.885 7.914) 12.402 11.959 ( -7.856 -3.231 -4.468) 9.598 12.123 ( 0.675 -4.334 7.031) 8.287 12.293 ( -16.195 -1.631 8.626) 18.422 12.440 ( -6.141 16.074 -4.569) 17.804 12.686 ( -13.380 3.845 -7.517) 15.821 12.767 ( -11.423 -2.338 -4.734) 12.584 12.862 ( -1.398 -0.627 0.772) 1.716 13.286 ( 7.832 -3.552 -0.299) 8.605 13.468 ( -2.230 -3.275 1.229) 4.149 13.474 ( 9.823 6.167 1.840) 11.744 13.854 ( -6.516 5.630 -8.555) 12.139 14.212 ( 11.896 1.691 -3.028) 12.392 14.224 ( 10.652 3.842 -0.555) 11.338 14.367 ( -2.096 -1.792 -2.241) 3.553 14.544 ( -4.090 4.658 5.583) 8.343 14.615 ( -13.103 -4.730 2.502) 14.154 14.951 ( -3.073 -10.077 1.536) 10.646 15.368 ( 10.709 3.703 0.712) 11.353 15.489 ( 12.376 1.612 -3.352) 12.923 15.606 ( 5.343 7.986 -4.541) 10.627 15.737 ( 3.302 2.628 -7.245) 8.384 15.934 ( -1.811 9.482 -1.253) 9.734 16.068 ( -0.520 -2.581 2.097) 3.366 16.126 ( -0.125 -5.229 5.487) 7.580 16.320 ( 2.817 -6.170 -3.167) 7.485 16.355 ( 8.075 1.832 -0.641) 8.305 16.574 ( 10.093 -3.795 1.107) 10.840 16.781 ( -1.683 5.069 3.886) 6.605 16.885 ( -4.374 5.242 -3.651) 7.742 17.005 ( -5.007 -7.994 2.839) 9.851 17.128 ( -9.972 -0.677 1.607) 10.124 17.192 ( 5.665 2.737 -6.213) 8.842 17.370 ( 5.120 0.629 2.392) 5.686 17.447 ( 0.392 1.410 -1.770) 2.297 17.813 ( -3.870 -1.848 0.843) 4.371 17.914 ( 2.383 0.558 1.260) 2.753 17.939 ( 0.306 -0.418 -0.170) 0.546 17.986 ( -0.161 0.742 -1.096) 1.333 ======================= Grid point 87 (18/24) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 24.583 0.000 14.358) 28.469 1.915 ( 20.311 0.000 16.650) 26.264 2.349 ( -11.776 0.000 -15.842) 19.740 2.366 ( -15.543 0.000 -22.319) 27.198 2.679 ( -5.883 -0.000 -2.270) 6.306 2.745 ( -0.530 0.000 -3.738) 3.776 2.994 ( -0.187 -0.000 5.558) 5.561 3.016 ( -5.285 -0.000 6.031) 8.019 3.072 ( -7.561 -0.000 3.820) 8.471 3.153 ( -4.367 -0.000 -0.844) 4.448 3.204 ( -7.979 -0.000 1.325) 8.088 3.243 ( -1.937 -0.000 2.398) 3.083 3.257 ( 8.465 0.000 3.848) 9.299 3.344 ( -2.736 -0.000 1.793) 3.271 3.489 ( -4.051 -0.000 4.093) 5.759 3.575 ( 20.314 0.000 15.598) 25.612 3.657 ( -2.200 -0.000 5.613) 6.028 3.697 ( 6.784 0.000 -5.878) 8.976 3.825 ( -5.184 -0.000 3.399) 6.199 3.866 ( 0.341 -0.000 2.803) 2.824 4.021 ( 0.911 0.000 -0.085) 0.915 4.028 ( -3.597 -0.000 2.561) 4.416 4.051 ( 11.549 0.000 3.796) 12.157 4.100 ( -3.960 -0.000 -1.927) 4.404 4.239 ( -6.669 -0.000 -2.416) 7.093 4.289 ( -0.418 0.000 -7.529) 7.540 4.369 ( -16.181 -0.000 10.355) 19.211 4.425 ( -2.520 0.000 -10.186) 10.493 4.474 ( -6.768 0.000 -19.441) 20.585 4.825 ( 1.014 0.000 -4.282) 4.400 5.056 ( 8.946 0.000 -0.605) 8.967 5.174 ( 13.407 0.000 -8.936) 16.112 5.410 ( 12.098 0.000 -8.803) 14.962 5.484 ( -9.550 -0.000 3.398) 10.137 5.659 ( -0.239 -0.000 6.946) 6.950 5.690 ( -2.893 0.000 -7.116) 7.681 5.812 ( 3.555 -0.000 8.190) 8.928 5.986 ( -1.607 0.000 -5.329) 5.566 6.311 ( 1.642 -0.000 13.111) 13.214 6.560 ( 2.165 0.000 -2.045) 2.978 6.623 ( -3.071 -0.000 -0.468) 3.106 6.730 ( 8.070 -0.000 8.862) 11.986 6.796 ( -2.814 -0.000 6.743) 7.307 6.876 ( 7.873 0.000 -1.777) 8.071 6.986 ( 3.420 0.000 2.119) 4.023 7.030 ( -5.261 -0.000 -2.560) 5.851 7.183 ( -5.004 0.000 -5.877) 7.719 7.230 ( -1.682 0.000 -4.720) 5.011 8.947 ( 4.195 0.000 -3.067) 5.197 8.954 ( -0.593 -0.000 -0.423) 0.728 8.975 ( 2.594 -0.000 4.603) 5.283 9.037 ( 1.427 -0.000 1.675) 2.201 9.073 ( 2.630 0.000 -1.071) 2.839 9.165 ( -0.950 0.000 -1.435) 1.721 9.315 ( -11.161 -0.000 -0.432) 11.169 9.335 ( 4.330 -0.000 6.649) 7.935 9.559 ( 0.573 -0.000 11.992) 12.006 9.597 ( 4.113 -0.000 9.994) 10.807 9.611 ( -6.832 -0.000 -1.967) 7.109 9.783 ( 10.225 0.000 3.168) 10.705 9.863 ( -15.104 -0.000 1.292) 15.159 10.043 ( 5.702 0.000 -3.196) 6.536 10.258 ( 11.427 0.000 -3.833) 12.053 10.359 ( -1.998 -0.000 2.608) 3.285 10.450 ( 4.796 0.000 2.418) 5.371 10.555 ( 14.852 0.000 12.820) 19.619 10.556 ( -7.647 0.000 -13.372) 15.404 10.576 ( -1.875 0.000 -7.030) 7.276 10.614 ( 2.482 -0.000 3.543) 4.326 10.801 ( 3.170 0.000 0.169) 3.174 10.878 ( -14.832 -0.000 -9.031) 17.365 10.909 ( -4.948 -0.000 4.825) 6.912 11.041 ( -5.082 -0.000 -3.913) 6.414 11.287 ( -14.306 -0.000 -4.144) 14.894 11.350 ( 0.697 -0.000 3.048) 3.126 11.428 ( -2.966 -0.000 -0.080) 2.967 11.447 ( -9.004 -0.000 9.382) 13.003 11.562 ( -4.424 -0.000 -0.695) 4.478 11.679 ( -2.362 0.000 -5.492) 5.978 11.771 ( 3.300 -0.000 8.841) 9.437 11.806 ( 10.891 0.000 7.271) 13.095 11.864 ( -3.680 -0.000 -2.437) 4.414 11.995 ( 0.911 -0.000 9.065) 9.111 12.198 ( 0.566 -0.000 7.540) 7.561 12.396 ( -17.896 -0.000 6.235) 18.951 12.487 ( -10.411 0.000 -15.941) 19.040 12.568 ( -0.407 0.000 -6.039) 6.053 12.637 ( -9.521 -0.000 -0.729) 9.549 12.887 ( -2.514 -0.000 2.146) 3.306 13.209 ( 13.158 0.000 -6.850) 14.835 13.506 ( -9.983 -0.000 6.429) 11.874 13.571 ( 12.481 0.000 3.029) 12.843 13.765 ( -8.746 -0.000 -7.668) 11.632 14.134 ( 12.343 0.000 -8.081) 14.754 14.246 ( 9.963 0.000 -0.517) 9.977 14.322 ( -1.249 0.000 -5.139) 5.288 14.625 ( -12.529 -0.000 2.933) 12.868 14.684 ( -10.816 -0.000 9.862) 14.637 14.886 ( 4.701 0.000 2.115) 5.155 15.338 ( 12.746 0.000 -6.725) 14.411 15.509 ( -1.671 0.000 -4.434) 4.738 15.559 ( 9.887 0.000 1.948) 10.077 15.699 ( 1.669 0.000 -6.588) 6.796 15.945 ( 2.530 0.000 -9.393) 9.728 16.104 ( -3.600 -0.000 1.158) 3.781 16.171 ( 5.038 -0.000 9.235) 10.520 16.202 ( 0.467 0.000 -1.336) 1.416 16.334 ( 4.938 0.000 -3.790) 6.225 16.590 ( 10.459 0.000 4.508) 11.389 16.824 ( -3.993 0.000 -7.997) 8.938 16.917 ( -8.008 -0.000 1.065) 8.078 17.002 ( -2.100 -0.000 9.600) 9.827 17.133 ( 8.034 0.000 -4.649) 9.282 17.151 ( -8.357 -0.000 2.535) 8.733 17.385 ( 4.557 0.000 -0.550) 4.590 17.410 ( 0.032 0.000 -4.489) 4.489 17.829 ( -2.520 -0.000 3.005) 3.922 17.932 ( -0.387 -0.000 -0.112) 0.403 17.940 ( 1.883 0.000 1.083) 2.172 17.967 ( -0.049 0.000 -2.133) 2.134 ======================= Grid point 92 (19/24) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 5.905 4.861 1.706) 7.836 2.152 ( 4.929 5.905 1.471) 7.831 2.271 ( 14.998 -5.711 5.318) 16.907 2.281 ( -5.528 15.994 6.471) 18.118 2.482 ( -2.759 -3.325 -13.193) 13.882 2.700 ( -7.900 -7.211 -18.982) 21.789 2.777 ( 2.382 2.008 -0.669) 3.186 2.860 ( -0.818 -1.863 -9.130) 9.354 3.092 ( -5.878 -0.843 8.871) 10.675 3.143 ( -0.891 -8.169 5.326) 9.793 3.188 ( -6.343 -5.837 5.114) 10.023 3.266 ( -3.986 -4.590 8.155) 10.171 3.308 ( -5.903 -1.722 3.529) 7.089 3.356 ( -5.860 -5.715 5.128) 9.659 3.374 ( -8.355 -9.009 4.773) 13.181 3.594 ( -6.279 -4.408 1.764) 7.872 3.659 ( -2.078 -6.427 -1.677) 6.960 3.744 ( 1.761 1.967 -3.169) 4.125 3.856 ( 0.762 3.213 0.376) 3.324 3.959 ( -5.127 -7.406 8.598) 12.452 4.009 ( -4.576 2.100 2.029) 5.428 4.026 ( 0.976 -4.257 2.371) 4.970 4.144 ( 5.686 0.910 0.989) 5.842 4.190 ( 8.314 5.112 -2.309) 10.029 4.240 ( -1.280 10.671 -1.130) 10.807 4.259 ( 1.691 0.241 -1.753) 2.448 4.347 ( 2.829 11.994 6.825) 14.087 4.362 ( 13.373 2.158 4.187) 14.178 4.465 ( 3.799 3.173 -5.217) 7.192 4.847 ( 1.938 0.878 0.744) 2.254 4.895 ( -9.241 -7.943 -28.578) 31.068 5.309 ( 6.922 5.342 -0.713) 8.773 5.368 ( 5.622 9.036 -1.333) 10.725 5.549 ( 3.502 8.792 -3.761) 10.184 5.574 ( 12.229 -0.143 -3.984) 12.862 5.747 ( -4.621 -0.740 -6.547) 8.048 5.884 ( -1.430 3.712 9.097) 9.929 6.067 ( 2.682 -4.726 12.841) 13.943 6.291 ( -12.116 -1.436 -4.582) 13.033 6.433 ( -4.053 -13.177 2.980) 14.105 6.661 ( 1.756 0.142 7.338) 7.547 6.755 ( -4.551 -3.423 -0.493) 5.716 6.826 ( -6.340 1.084 3.926) 7.535 6.895 ( 5.803 1.650 -7.527) 9.647 6.925 ( -3.683 -4.424 -1.150) 5.870 7.094 ( 6.060 5.502 4.355) 9.272 7.173 ( 2.968 3.694 -3.057) 5.639 7.211 ( 0.804 0.433 -2.464) 2.628 8.946 ( 1.671 -0.430 2.542) 3.072 8.991 ( -2.151 0.931 0.353) 2.370 9.003 ( -1.059 -1.597 0.138) 1.921 9.100 ( 0.029 1.887 1.564) 2.451 9.132 ( -2.021 -0.121 7.447) 7.717 9.165 ( 3.890 -2.511 -1.395) 4.835 9.211 ( -0.831 0.151 3.677) 3.773 9.396 ( -9.708 -3.287 -3.058) 10.696 9.419 ( 1.332 -5.827 -2.061) 6.323 9.551 ( -1.710 -0.211 2.688) 3.193 9.632 ( -5.036 -6.438 2.678) 8.602 9.671 ( -5.860 -2.920 -3.566) 7.455 9.953 ( 4.350 1.739 7.349) 8.715 10.116 ( 0.181 5.404 -6.275) 8.283 10.357 ( -1.640 -1.998 3.318) 4.206 10.406 ( 1.720 4.390 7.389) 8.765 10.486 ( 4.200 -9.531 7.434) 12.796 10.543 ( -2.622 2.830 2.050) 4.369 10.583 ( 5.434 -1.974 2.603) 6.340 10.626 ( -3.834 2.076 0.485) 4.387 10.696 ( 12.093 -4.254 -3.148) 13.200 10.700 ( -9.430 5.003 -2.613) 10.991 10.821 ( -3.554 2.012 -7.277) 8.344 10.926 ( -3.046 12.664 -1.467) 13.107 10.964 ( 3.326 -9.676 5.380) 11.560 11.143 ( -1.191 -3.798 -3.884) 5.561 11.246 ( -1.540 -3.514 -8.926) 9.716 11.307 ( -7.867 -6.026 -1.974) 10.105 11.425 ( -3.083 0.301 6.515) 7.214 11.566 ( 1.667 -1.995 2.016) 3.290 11.653 ( 4.485 -5.270 2.330) 7.302 11.690 ( -4.160 1.435 -6.499) 7.848 11.874 ( -1.240 2.980 2.502) 4.084 11.976 ( -9.880 2.341 5.668) 11.629 12.059 ( -2.323 -14.422 1.160) 14.653 12.092 ( -5.554 -0.320 7.111) 9.028 12.252 ( -6.855 -12.839 4.967) 15.379 12.311 ( 4.465 1.588 -7.695) 9.038 12.540 ( 1.585 1.754 -0.757) 2.483 12.631 ( -4.418 -0.443 -0.159) 4.443 12.861 ( -0.861 -1.012 -0.190) 1.342 13.386 ( -4.434 -2.153 2.597) 5.572 13.430 ( 8.044 7.955 2.520) 11.590 13.599 ( 5.710 -2.313 -7.802) 9.941 13.688 ( -1.178 5.078 -5.019) 7.236 14.274 ( 8.451 8.392 -1.261) 11.977 14.308 ( 4.958 0.596 -0.211) 4.998 14.348 ( 2.301 7.999 -5.228) 9.830 14.508 ( -3.268 -7.498 4.162) 9.177 14.550 ( -9.321 -8.232 1.575) 12.535 14.971 ( -5.199 -2.522 5.924) 8.275 15.469 ( 9.004 5.028 -0.951) 10.357 15.521 ( 6.971 8.565 -3.706) 11.649 15.660 ( 2.101 6.046 -5.213) 8.255 15.675 ( 6.316 4.898 -5.110) 9.486 15.867 ( 2.619 -0.239 -6.381) 6.902 16.061 ( -2.317 -2.336 0.478) 3.325 16.228 ( 0.189 -4.282 7.894) 8.983 16.294 ( -6.400 1.213 3.709) 7.496 16.428 ( 9.377 8.537 -2.655) 12.956 16.716 ( 0.054 5.369 -1.498) 5.574 16.758 ( 4.920 -0.027 -2.495) 5.516 16.783 ( -0.714 -3.957 -2.087) 4.530 17.017 ( -7.784 -3.288 4.816) 9.726 17.049 ( -4.724 -7.569 2.282) 9.209 17.198 ( 4.448 5.480 -4.224) 8.226 17.419 ( 3.355 0.948 0.422) 3.512 17.433 ( 0.892 2.514 -0.792) 2.782 17.793 ( -3.889 -3.614 1.754) 5.591 17.936 ( 1.115 0.516 0.517) 1.332 17.952 ( 0.734 0.490 -1.004) 1.336 17.965 ( -0.094 0.529 -0.451) 0.702 ======================= Grid point 137 (20/24) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 27.951 0.000 0.000) 27.951 1.607 ( 27.672 0.000 0.000) 27.672 2.736 ( -6.709 -0.000 -0.000) 6.709 2.774 ( -4.910 -0.000 -0.000) 4.910 2.802 ( -8.960 -0.000 -0.000) 8.960 2.836 ( -3.442 -0.000 -0.000) 3.442 2.840 ( -11.936 -0.000 -0.000) 11.936 2.899 ( -6.136 -0.000 -0.000) 6.136 2.969 ( -6.333 -0.000 -0.000) 6.333 3.070 ( -6.942 -0.000 -0.000) 6.942 3.146 ( -6.513 -0.000 -0.000) 6.513 3.216 ( 15.176 0.000 0.000) 15.176 3.219 ( -9.671 -0.000 -0.000) 9.671 3.285 ( 20.911 0.000 0.000) 20.911 3.321 ( -4.880 -0.000 -0.000) 4.880 3.345 ( -9.020 -0.000 -0.000) 9.020 3.645 ( -4.153 -0.000 -0.000) 4.153 3.784 ( 4.735 0.000 0.000) 4.735 3.814 ( -5.551 -0.000 -0.000) 5.551 3.827 ( -6.513 -0.000 -0.000) 6.513 3.881 ( -17.161 -0.000 -0.000) 17.161 3.999 ( 17.737 0.000 0.000) 17.737 4.022 ( -16.195 -0.000 -0.000) 16.195 4.066 ( 1.451 0.000 0.000) 1.451 4.088 ( 6.050 0.000 0.000) 6.050 4.403 ( 1.881 0.000 0.000) 1.881 4.475 ( 2.557 0.000 0.000) 2.557 4.516 ( 4.256 0.000 0.000) 4.256 4.739 ( 5.941 0.000 0.000) 5.941 5.164 ( 6.915 0.000 0.000) 6.915 5.252 ( -7.264 -0.000 -0.000) 7.264 5.327 ( -6.673 -0.000 -0.000) 6.673 5.377 ( -7.547 -0.000 -0.000) 7.547 5.394 ( 8.090 0.000 0.000) 8.090 5.576 ( 5.890 0.000 0.000) 5.890 5.659 ( 2.050 0.000 0.000) 2.050 5.683 ( 10.736 0.000 0.000) 10.736 6.072 ( -3.076 -0.000 -0.000) 3.076 6.160 ( -2.916 -0.000 -0.000) 2.916 6.455 ( 5.218 0.000 0.000) 5.218 6.511 ( 5.878 0.000 0.000) 5.878 6.679 ( 5.229 0.000 0.000) 5.229 6.725 ( -11.140 -0.000 -0.000) 11.140 6.918 ( 6.877 0.000 0.000) 6.877 6.965 ( 12.670 0.000 0.000) 12.670 7.078 ( -0.671 -0.000 -0.000) 0.671 7.272 ( -6.249 -0.000 -0.000) 6.249 7.299 ( -6.788 -0.000 -0.000) 6.788 8.871 ( 4.191 0.000 0.000) 4.191 8.979 ( -2.057 -0.000 -0.000) 2.057 8.998 ( 0.598 0.000 0.000) 0.598 9.028 ( -1.819 -0.000 -0.000) 1.819 9.042 ( -1.628 -0.000 -0.000) 1.628 9.190 ( 4.031 0.000 0.000) 4.031 9.231 ( 6.141 0.000 0.000) 6.141 9.243 ( -2.323 -0.000 -0.000) 2.323 9.360 ( 2.622 0.000 0.000) 2.622 9.536 ( 1.537 0.000 0.000) 1.537 9.669 ( 12.745 0.000 0.000) 12.745 9.727 ( -3.818 -0.000 -0.000) 3.818 9.801 ( -21.112 -0.000 -0.000) 21.112 10.008 ( 13.838 0.000 0.000) 13.838 10.276 ( 14.795 0.000 0.000) 14.795 10.334 ( -1.727 -0.000 -0.000) 1.727 10.350 ( 21.403 0.000 0.000) 21.403 10.470 ( -2.071 -0.000 -0.000) 2.071 10.604 ( -15.116 -0.000 -0.000) 15.116 10.668 ( -8.894 -0.000 -0.000) 8.894 10.688 ( 7.888 0.000 0.000) 7.888 10.784 ( -2.872 -0.000 -0.000) 2.872 10.980 ( -4.487 -0.000 -0.000) 4.487 11.016 ( -20.856 -0.000 -0.000) 20.856 11.138 ( -7.628 -0.000 -0.000) 7.628 11.249 ( -1.795 -0.000 -0.000) 1.795 11.283 ( -0.217 -0.000 -0.000) 0.217 11.409 ( -1.404 -0.000 -0.000) 1.404 11.446 ( -6.456 -0.000 -0.000) 6.456 11.595 ( -2.946 -0.000 -0.000) 2.946 11.598 ( 1.425 0.000 0.000) 1.425 11.618 ( 2.794 0.000 0.000) 2.794 11.704 ( -2.307 -0.000 -0.000) 2.307 11.867 ( 0.456 0.000 0.000) 0.456 12.008 ( 9.231 0.000 0.000) 9.231 12.095 ( -15.334 -0.000 -0.000) 15.334 12.160 ( -19.629 -0.000 -0.000) 19.629 12.634 ( -15.670 -0.000 -0.000) 15.670 12.722 ( -5.077 -0.000 -0.000) 5.077 12.833 ( -17.324 -0.000 -0.000) 17.324 12.846 ( -0.457 -0.000 -0.000) 0.457 13.228 ( 2.594 0.000 0.000) 2.594 13.417 ( 4.347 0.000 0.000) 4.347 13.531 ( 11.598 0.000 0.000) 11.598 13.975 ( -6.019 -0.000 -0.000) 6.019 14.253 ( 11.515 0.000 0.000) 11.515 14.266 ( 14.918 0.000 0.000) 14.918 14.291 ( -9.866 -0.000 -0.000) 9.866 14.560 ( -14.136 -0.000 -0.000) 14.136 14.623 ( 0.256 0.000 0.000) 0.256 14.833 ( -1.053 -0.000 -0.000) 1.053 15.395 ( 10.317 0.000 0.000) 10.317 15.506 ( 14.275 0.000 0.000) 14.275 15.792 ( 4.178 0.000 0.000) 4.178 15.813 ( 4.910 0.000 0.000) 4.910 15.873 ( 3.076 0.000 0.000) 3.076 16.084 ( -7.591 -0.000 -0.000) 7.591 16.091 ( -3.727 -0.000 -0.000) 3.727 16.228 ( 0.073 0.000 0.000) 0.073 16.407 ( 17.835 0.000 0.000) 17.835 16.531 ( 11.971 0.000 0.000) 11.971 16.823 ( -2.626 -0.000 -0.000) 2.626 16.889 ( -5.624 -0.000 -0.000) 5.624 16.955 ( -4.048 -0.000 -0.000) 4.048 17.114 ( -11.199 -0.000 -0.000) 11.199 17.277 ( 4.385 0.000 0.000) 4.385 17.339 ( 6.871 0.000 0.000) 6.871 17.472 ( -0.229 -0.000 -0.000) 0.229 17.793 ( -5.625 -0.000 -0.000) 5.625 17.909 ( 3.142 0.000 0.000) 3.142 17.934 ( 0.511 0.000 0.000) 0.511 18.000 ( -0.096 -0.000 -0.000) 0.096 ======================= Grid point 144 (21/24) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 24.487 -7.454 0.000) 25.597 2.033 ( 25.590 -6.411 0.000) 26.381 2.478 ( -9.924 19.351 -0.000) 21.748 2.488 ( -8.533 18.615 -0.000) 20.478 2.615 ( -5.598 2.883 -0.000) 6.297 2.777 ( -8.929 -9.744 0.000) 13.216 2.797 ( -1.816 4.040 -0.000) 4.429 2.926 ( -2.811 -2.212 -0.000) 3.576 2.928 ( -2.537 -9.878 0.000) 10.199 2.985 ( -7.465 -2.493 -0.000) 7.870 3.024 ( -5.670 -0.567 -0.000) 5.698 3.186 ( -8.317 -9.899 0.000) 12.930 3.189 ( -10.336 -10.334 -0.000) 14.616 3.225 ( -8.733 -1.314 -0.000) 8.831 3.261 ( -5.345 -2.638 -0.000) 5.960 3.551 ( -8.414 2.077 -0.000) 8.666 3.579 ( -5.543 -4.870 -0.000) 7.378 3.723 ( -14.200 -9.070 -0.000) 16.849 3.739 ( -9.062 -3.858 -0.000) 9.849 3.851 ( -10.501 -10.668 0.000) 14.970 3.928 ( 12.455 4.639 0.000) 13.291 4.043 ( 33.638 -5.399 0.000) 34.069 4.112 ( 10.032 7.134 0.000) 12.310 4.241 ( 14.254 1.538 0.000) 14.337 4.261 ( 13.278 -2.456 0.000) 13.504 4.371 ( 2.573 7.055 -0.000) 7.509 4.458 ( 1.916 7.229 -0.000) 7.479 4.542 ( 1.692 1.795 -0.000) 2.467 4.708 ( -2.928 24.154 -0.000) 24.331 4.881 ( -4.692 11.534 -0.000) 12.452 5.171 ( -4.890 0.009 -0.000) 4.890 5.250 ( -0.013 -5.150 0.000) 5.150 5.463 ( 0.973 -5.245 0.000) 5.335 5.468 ( 3.738 2.513 0.000) 4.504 5.674 ( 11.315 5.753 0.000) 12.694 5.780 ( 3.243 -7.248 0.000) 7.941 5.887 ( 6.534 -5.781 0.000) 8.724 5.945 ( -4.220 10.222 -0.000) 11.059 6.166 ( -2.195 -11.848 0.000) 12.050 6.394 ( -17.828 5.053 -0.000) 18.530 6.564 ( 2.558 -4.653 0.000) 5.310 6.684 ( -1.326 -10.073 0.000) 10.160 6.712 ( -3.186 -2.793 -0.000) 4.237 6.893 ( -8.556 0.042 -0.000) 8.556 7.081 ( 6.881 4.388 0.000) 8.161 7.102 ( 6.654 5.140 0.000) 8.408 7.235 ( -0.628 0.109 -0.000) 0.638 7.246 ( 3.689 2.462 0.000) 4.435 8.934 ( 3.757 -0.423 0.000) 3.780 8.956 ( -1.235 -2.346 0.000) 2.651 8.983 ( -2.463 -2.308 -0.000) 3.375 8.993 ( -4.805 -0.235 -0.000) 4.811 9.118 ( -1.730 -9.610 0.000) 9.764 9.181 ( -3.940 3.058 -0.000) 4.988 9.210 ( 7.425 4.591 0.000) 8.730 9.320 ( 4.639 -1.763 0.000) 4.963 9.463 ( 1.929 -6.216 0.000) 6.508 9.463 ( -7.753 3.360 -0.000) 8.450 9.553 ( -12.339 -3.386 -0.000) 12.795 9.660 ( -8.309 -2.325 -0.000) 8.628 9.922 ( 17.331 1.476 0.000) 17.394 10.240 ( 8.524 -10.413 0.000) 13.457 10.322 ( -0.725 -0.381 -0.000) 0.819 10.341 ( -2.983 8.814 -0.000) 9.306 10.398 ( 2.046 3.168 -0.000) 3.771 10.507 ( -3.610 -4.153 0.000) 5.503 10.548 ( -3.892 -0.786 -0.000) 3.971 10.679 ( -11.165 4.269 -0.000) 11.954 10.681 ( 10.278 -0.270 0.000) 10.281 10.768 ( 5.089 -8.331 0.000) 9.763 10.774 ( 1.569 4.071 -0.000) 4.363 10.915 ( -2.761 2.999 -0.000) 4.076 11.102 ( 0.865 -1.979 0.000) 2.160 11.222 ( -3.703 19.003 -0.000) 19.360 11.228 ( -5.141 -3.031 -0.000) 5.968 11.385 ( -2.110 0.311 -0.000) 2.133 11.388 ( -3.293 -1.877 -0.000) 3.790 11.456 ( 1.558 -7.317 0.000) 7.481 11.557 ( 4.177 3.809 0.000) 5.653 11.765 ( -0.243 -8.361 0.000) 8.364 11.785 ( -13.344 -2.228 -0.000) 13.529 11.894 ( -1.074 -7.256 0.000) 7.335 11.926 ( -9.234 -0.810 -0.000) 9.270 11.937 ( -10.510 -11.640 0.000) 15.683 12.096 ( -6.079 -3.837 -0.000) 7.189 12.435 ( 3.185 8.207 -0.000) 8.803 12.613 ( -7.226 2.097 -0.000) 7.524 12.644 ( -5.969 2.249 -0.000) 6.379 12.855 ( 0.284 -0.512 0.000) 0.586 13.262 ( -4.008 -6.105 0.000) 7.303 13.553 ( 9.552 0.573 0.000) 9.569 13.607 ( 9.354 6.146 0.000) 11.192 13.853 ( -4.755 5.926 -0.000) 7.598 14.225 ( -4.014 -5.482 0.000) 6.794 14.377 ( 10.358 4.465 0.000) 11.279 14.396 ( -9.501 -3.748 -0.000) 10.214 14.474 ( 6.821 -3.215 0.000) 7.540 14.536 ( 1.285 9.872 -0.000) 9.956 14.874 ( -4.569 -5.693 0.000) 7.300 15.528 ( 12.488 3.452 0.000) 12.956 15.697 ( 11.305 -0.640 0.000) 11.323 15.709 ( 4.710 12.014 -0.000) 12.905 15.868 ( -2.376 11.359 -0.000) 11.605 15.893 ( 3.834 -2.448 0.000) 4.549 16.041 ( -3.815 -1.055 -0.000) 3.958 16.046 ( 0.679 -8.848 0.000) 8.874 16.260 ( -7.924 -4.295 -0.000) 9.013 16.571 ( 13.924 7.704 0.000) 15.913 16.729 ( 10.235 -3.287 0.000) 10.750 16.735 ( -0.781 0.391 -0.000) 0.873 16.858 ( -3.652 4.459 -0.000) 5.764 16.918 ( -4.221 -6.919 0.000) 8.105 16.961 ( -10.698 -0.641 -0.000) 10.717 17.304 ( 3.604 4.077 -0.000) 5.442 17.417 ( 4.567 0.339 0.000) 4.579 17.467 ( 0.759 1.075 -0.000) 1.316 17.728 ( -6.283 -3.180 -0.000) 7.042 17.939 ( 1.875 0.609 0.000) 1.972 17.952 ( 1.175 -0.649 0.000) 1.342 17.986 ( -0.923 0.898 -0.000) 1.288 ======================= Grid point 145 (22/24) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 25.779 0.000 6.283) 26.534 2.050 ( 24.398 0.000 8.481) 25.830 2.456 ( -7.578 0.000 -18.088) 19.611 2.488 ( -10.324 0.000 -20.138) 22.630 2.627 ( -6.414 -0.000 -2.899) 7.039 2.782 ( -0.795 0.000 -2.606) 2.725 2.791 ( -9.754 -0.000 8.748) 13.102 2.913 ( -1.588 -0.000 3.328) 3.687 2.924 ( -3.804 -0.000 5.608) 6.777 3.036 ( -8.956 -0.000 3.111) 9.481 3.056 ( -8.665 -0.000 1.007) 8.723 3.115 ( -4.021 -0.000 7.853) 8.823 3.165 ( -9.139 -0.000 10.416) 13.857 3.247 ( -7.991 -0.000 3.080) 8.564 3.264 ( -6.241 -0.000 3.313) 7.066 3.532 ( -6.758 -0.000 -0.275) 6.764 3.655 ( -11.981 -0.000 2.565) 12.253 3.704 ( -11.615 -0.000 9.826) 15.214 3.706 ( -7.502 -0.000 5.236) 9.149 3.855 ( -10.582 -0.000 9.008) 13.897 3.939 ( 7.038 0.000 -4.368) 8.283 3.999 ( 34.124 0.000 0.692) 34.131 4.180 ( 17.395 0.000 0.487) 17.402 4.210 ( 11.392 0.000 -1.230) 11.458 4.270 ( 14.717 0.000 1.558) 14.799 4.375 ( 2.155 0.000 -8.066) 8.349 4.431 ( 1.592 0.000 -9.183) 9.320 4.537 ( 1.556 0.000 -2.770) 3.177 4.755 ( -7.679 0.000 -33.649) 34.514 4.835 ( 0.804 -0.000 2.985) 3.091 5.165 ( -2.546 0.000 -3.716) 4.505 5.303 ( -5.686 -0.000 2.716) 6.301 5.401 ( 5.882 0.000 4.362) 7.323 5.503 ( -0.472 -0.000 2.162) 2.213 5.733 ( 11.886 0.000 1.880) 12.034 5.754 ( 3.307 0.000 -2.938) 4.424 5.793 ( 5.920 0.000 -0.098) 5.920 6.035 ( -2.611 0.000 -5.761) 6.325 6.112 ( -1.934 -0.000 12.393) 12.543 6.427 ( -19.738 -0.000 -1.832) 19.823 6.579 ( -0.864 -0.000 5.306) 5.376 6.658 ( 3.487 -0.000 8.732) 9.402 6.705 ( -2.379 -0.000 2.085) 3.163 6.899 ( -8.863 -0.000 0.688) 8.889 7.087 ( 8.454 0.000 -4.029) 9.365 7.096 ( 4.649 0.000 -5.292) 7.044 7.240 ( -0.805 -0.000 0.030) 0.806 7.244 ( 4.024 0.000 -2.663) 4.826 8.922 ( 1.122 -0.000 2.288) 2.549 8.988 ( -3.094 -0.000 0.856) 3.211 8.988 ( 0.136 0.000 -1.380) 1.387 8.997 ( -3.366 -0.000 1.093) 3.539 9.055 ( 0.533 -0.000 8.012) 8.030 9.193 ( -1.659 -0.000 -1.355) 2.142 9.247 ( 2.035 0.000 -2.355) 3.112 9.318 ( 5.481 0.000 1.987) 5.830 9.436 ( -2.039 -0.000 3.230) 3.820 9.513 ( -4.752 -0.000 3.991) 6.206 9.515 ( -9.609 -0.000 -1.439) 9.716 9.658 ( -8.996 -0.000 2.170) 9.254 9.931 ( 16.861 0.000 -0.528) 16.869 10.177 ( 9.418 0.000 1.371) 9.517 10.319 ( -0.537 -0.000 0.287) 0.609 10.397 ( -1.361 0.000 -4.551) 4.750 10.440 ( -9.174 -0.000 0.810) 9.209 10.471 ( 6.317 0.000 6.283) 8.909 10.557 ( -5.075 -0.000 1.867) 5.407 10.665 ( -15.531 -0.000 -6.165) 16.710 10.693 ( 19.344 0.000 -1.419) 19.396 10.723 ( -8.610 -0.000 4.394) 9.666 10.834 ( 6.911 0.000 2.010) 7.198 10.928 ( 6.358 0.000 -1.200) 6.470 11.090 ( -6.618 0.000 -7.467) 9.978 11.166 ( -0.868 0.000 -7.522) 7.572 11.225 ( -5.404 -0.000 -0.793) 5.462 11.330 ( 1.515 -0.000 3.128) 3.475 11.385 ( -2.428 -0.000 0.057) 2.429 11.582 ( -5.453 -0.000 6.894) 8.790 11.634 ( -1.391 0.000 -7.073) 7.208 11.693 ( -1.155 -0.000 4.187) 4.344 11.799 ( -6.331 -0.000 3.983) 7.479 11.800 ( -2.048 -0.000 9.654) 9.869 11.866 ( -3.230 -0.000 3.245) 4.578 12.037 ( -13.916 -0.000 10.239) 17.277 12.089 ( -5.638 -0.000 2.522) 6.177 12.504 ( -3.001 0.000 -3.231) 4.410 12.575 ( -4.697 -0.000 -4.227) 6.319 12.620 ( -2.942 0.000 -4.180) 5.112 12.856 ( 0.227 -0.000 0.550) 0.595 13.268 ( -4.670 -0.000 6.456) 7.968 13.503 ( 11.637 0.000 -4.733) 12.563 13.693 ( 9.517 0.000 2.083) 9.742 13.801 ( -5.766 0.000 -10.486) 11.967 14.249 ( -5.820 -0.000 6.583) 8.787 14.394 ( -12.188 -0.000 4.153) 12.876 14.399 ( 9.616 0.000 -4.566) 10.645 14.408 ( 11.358 0.000 -2.802) 11.698 14.592 ( -1.007 0.000 -4.433) 4.546 14.847 ( -1.392 -0.000 4.451) 4.663 15.549 ( 11.102 0.000 -1.592) 11.216 15.677 ( 12.329 0.000 -4.299) 13.057 15.713 ( 3.671 0.000 -9.051) 9.767 15.810 ( 2.144 0.000 -5.188) 5.613 15.981 ( -4.342 -0.000 -2.092) 4.820 16.038 ( -3.739 -0.000 0.948) 3.857 16.077 ( 2.632 -0.000 11.415) 11.715 16.188 ( -4.219 -0.000 -0.044) 4.220 16.582 ( 13.269 0.000 -7.691) 15.337 16.701 ( 9.641 0.000 1.497) 9.756 16.810 ( -5.778 -0.000 -0.123) 5.779 16.842 ( -2.592 -0.000 7.656) 8.083 16.877 ( -1.946 0.000 -4.837) 5.214 16.979 ( -9.784 -0.000 2.948) 10.218 17.291 ( 5.068 0.000 -4.586) 6.835 17.438 ( 3.691 0.000 1.090) 3.849 17.458 ( 0.357 0.000 -2.109) 2.139 17.725 ( -5.988 -0.000 3.022) 6.707 17.943 ( 0.955 0.000 -0.506) 1.081 17.953 ( 1.836 0.000 0.970) 2.076 17.983 ( -0.895 0.000 -1.202) 1.498 ======================= Grid point 152 (23/24) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 2.939 0.299 -13.497) 13.816 2.331 ( 8.218 10.857 2.340) 13.816 2.374 ( 5.197 5.197 -5.197) 9.001 2.454 ( -1.261 -4.339 -11.051) 11.939 2.454 ( 4.895 7.973 7.417) 11.939 2.505 ( 1.650 1.650 -1.650) 2.857 2.833 ( -0.336 -1.044 -2.500) 2.730 2.833 ( 1.082 1.791 1.753) 2.730 2.979 ( -5.339 -5.339 5.339) 9.248 3.001 ( -6.553 -7.121 4.282) 10.582 3.001 ( -5.417 -4.850 7.689) 10.582 3.107 ( -7.260 -8.031 4.174) 11.603 3.107 ( -5.717 -4.946 8.802) 11.603 3.140 ( -8.058 -8.058 8.058) 13.957 3.223 ( -3.829 -3.829 3.829) 6.631 3.511 ( -3.803 -4.606 0.589) 6.002 3.511 ( -2.196 -1.392 5.410) 6.002 3.574 ( -7.508 -7.508 7.508) 13.004 3.726 ( -9.393 -10.329 5.650) 15.061 3.726 ( -7.522 -6.586 11.264) 15.061 4.010 ( 5.795 5.795 -5.795) 10.038 4.198 ( 8.502 8.502 -8.502) 14.726 4.346 ( 3.302 2.431 -6.786) 7.928 4.346 ( 5.044 5.915 -1.559) 7.928 4.418 ( 4.897 3.834 -9.150) 11.063 4.418 ( 7.023 8.087 -2.770) 11.063 4.512 ( 1.582 1.582 -1.582) 2.740 4.684 ( 4.199 -0.112 -21.445) 21.852 4.684 ( 12.822 17.133 4.423) 21.852 4.722 ( 7.675 7.675 -7.675) 13.294 4.850 ( -0.378 -0.378 0.378) 0.655 5.418 ( -2.580 -3.718 -1.973) 4.937 5.418 ( -0.304 0.834 4.857) 4.937 5.525 ( -8.188 -8.188 8.188) 14.182 5.778 ( 5.699 5.022 -8.405) 11.329 5.778 ( 7.052 7.729 -4.346) 11.329 5.938 ( 0.203 0.203 -0.203) 0.352 6.062 ( -5.632 -8.024 -3.933) 10.563 6.062 ( -0.850 1.542 10.415) 10.563 6.184 ( -6.920 -6.920 6.920) 11.986 6.634 ( -4.091 -5.230 -0.466) 6.656 6.634 ( -1.812 -0.673 6.369) 6.656 6.755 ( -5.764 -7.514 -1.233) 9.550 6.755 ( -2.265 -0.516 9.263) 9.550 7.093 ( 6.658 6.658 -6.658) 11.532 7.213 ( 0.233 -0.601 -3.570) 3.628 7.213 ( 1.901 2.736 1.436) 3.628 7.278 ( 3.387 3.387 -3.387) 5.866 8.930 ( -1.164 -1.164 1.164) 2.017 8.949 ( -1.595 -1.739 1.022) 2.572 8.949 ( -1.309 -1.166 1.882) 2.572 9.086 ( -4.338 -5.516 -0.373) 7.028 9.086 ( -1.982 -0.805 6.694) 7.028 9.087 ( -3.238 -3.238 3.238) 5.609 9.303 ( 2.029 0.917 -6.478) 6.850 9.303 ( 4.253 5.366 0.195) 6.850 9.400 ( -0.119 -0.119 0.119) 0.206 9.478 ( -4.627 -4.627 4.627) 8.013 9.537 ( -3.819 -5.271 -1.986) 6.805 9.537 ( -0.917 0.534 6.722) 6.805 10.161 ( 2.453 -0.277 -13.372) 13.598 10.161 ( 7.913 10.643 3.007) 13.598 10.316 ( -0.387 -0.387 0.387) 0.671 10.409 ( -2.796 -3.282 0.853) 4.395 10.409 ( -1.825 -1.339 3.768) 4.395 10.464 ( -3.868 -3.868 3.868) 6.699 10.524 ( -2.796 -3.335 0.639) 4.398 10.524 ( -1.717 -1.178 3.874) 4.398 10.661 ( -7.139 -7.139 7.139) 12.365 10.859 ( 4.554 3.869 -7.292) 9.427 10.859 ( 5.923 6.607 -3.185) 9.427 11.057 ( 7.741 7.741 -7.741) 13.408 11.103 ( 1.628 0.091 -7.773) 7.942 11.103 ( 4.701 6.237 1.445) 7.942 11.227 ( -0.065 -1.440 -5.438) 5.626 11.227 ( 2.687 4.062 2.816) 5.626 11.384 ( -1.424 -1.424 1.424) 2.466 11.541 ( -6.314 -8.333 -1.764) 10.603 11.541 ( -2.275 -0.256 10.353) 10.603 11.667 ( -0.573 -0.573 0.573) 0.992 11.817 ( -7.464 -8.321 4.036) 11.884 11.817 ( -5.750 -4.893 9.178) 11.884 11.895 ( -2.760 -2.760 2.760) 4.780 11.945 ( -9.040 -10.995 1.221) 14.287 11.945 ( -5.130 -3.176 12.950) 14.287 12.470 ( 5.619 5.619 -5.619) 9.732 12.582 ( -0.508 -1.168 -2.131) 2.483 12.582 ( 0.811 1.471 1.828) 2.483 12.858 ( 0.367 0.367 -0.367) 0.636 13.233 ( -4.593 -4.593 4.593) 7.956 13.678 ( 3.347 1.832 -9.404) 10.148 13.678 ( 6.375 7.889 -0.318) 10.148 13.752 ( 2.856 2.856 -2.856) 4.946 14.256 ( -7.030 -8.350 1.750) 11.054 14.256 ( -4.390 -3.070 9.670) 11.054 14.486 ( 4.762 4.762 -4.762) 8.247 14.527 ( 3.263 2.464 -6.463) 7.648 14.527 ( 4.863 5.663 -1.664) 7.648 14.847 ( -4.210 -4.210 4.210) 7.292 15.681 ( 4.169 2.740 -9.887) 11.075 15.681 ( 7.028 8.458 -1.310) 11.075 15.827 ( 4.361 3.351 -8.402) 10.042 15.827 ( 6.381 7.392 -2.340) 10.042 15.866 ( 0.155 0.155 -0.155) 0.268 16.001 ( -1.614 -1.614 1.614) 2.795 16.150 ( -6.281 -7.557 1.178) 9.896 16.150 ( -3.730 -2.454 8.832) 9.896 16.671 ( 5.692 5.692 -5.692) 9.859 16.760 ( 1.476 1.476 -1.476) 2.556 16.800 ( -0.275 -1.008 -2.658) 2.856 16.800 ( 1.192 1.925 1.741) 2.856 16.887 ( -3.676 -4.166 1.717) 5.815 16.887 ( -2.696 -2.206 4.656) 5.815 17.323 ( 3.963 3.963 -3.963) 6.864 17.465 ( 0.717 0.541 -1.421) 1.681 17.465 ( 1.069 1.245 -0.365) 1.681 17.674 ( -4.375 -4.375 4.375) 7.578 17.963 ( 0.215 0.042 -0.907) 0.933 17.963 ( 0.561 0.734 0.131) 0.933 17.967 ( 0.158 0.158 -0.158) 0.273 ======================= Grid point 208 (24/24) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( 22.403 0.000 0.000) 22.403 2.332 ( 22.149 0.000 0.000) 22.149 2.542 ( -4.859 -0.000 -0.000) 4.859 2.569 ( -4.952 -0.000 -0.000) 4.952 2.579 ( -5.992 -0.000 -0.000) 5.992 2.599 ( -4.537 -0.000 -0.000) 4.537 2.786 ( 0.223 0.000 0.000) 0.223 2.839 ( 1.880 0.000 0.000) 1.880 2.865 ( -6.039 -0.000 -0.000) 6.039 2.881 ( -1.487 -0.000 -0.000) 1.487 2.934 ( -8.627 -0.000 -0.000) 8.627 2.954 ( -5.433 -0.000 -0.000) 5.433 2.971 ( -5.482 -0.000 -0.000) 5.482 3.058 ( -13.784 -0.000 -0.000) 13.784 3.145 ( -7.532 -0.000 -0.000) 7.532 3.450 ( -5.304 -0.000 -0.000) 5.304 3.466 ( -7.632 -0.000 -0.000) 7.632 3.476 ( -9.383 -0.000 -0.000) 9.383 3.587 ( -3.480 -0.000 -0.000) 3.480 3.620 ( -7.900 -0.000 -0.000) 7.900 4.103 ( 7.058 0.000 0.000) 7.058 4.355 ( 10.552 0.000 0.000) 10.552 4.374 ( 8.849 0.000 0.000) 8.849 4.426 ( 3.454 0.000 0.000) 3.454 4.457 ( 11.352 0.000 0.000) 11.352 4.533 ( 2.046 0.000 0.000) 2.046 4.554 ( -0.937 -0.000 -0.000) 0.937 4.618 ( 37.194 0.000 0.000) 37.194 4.807 ( -1.157 -0.000 -0.000) 1.157 5.089 ( -4.336 -0.000 -0.000) 4.336 5.096 ( -5.855 -0.000 -0.000) 5.855 5.208 ( -0.777 -0.000 -0.000) 0.777 5.224 ( -3.150 -0.000 -0.000) 3.150 5.434 ( -10.614 -0.000 -0.000) 10.614 5.854 ( 9.262 0.000 0.000) 9.262 5.897 ( 4.134 0.000 0.000) 4.134 5.926 ( 11.623 0.000 0.000) 11.623 5.954 ( -3.529 -0.000 -0.000) 3.529 6.050 ( -3.462 -0.000 -0.000) 3.462 6.150 ( -17.469 -0.000 -0.000) 17.469 6.549 ( 1.645 0.000 0.000) 1.645 6.617 ( -6.630 -0.000 -0.000) 6.630 6.630 ( 2.360 0.000 0.000) 2.360 6.740 ( -11.052 -0.000 -0.000) 11.052 7.207 ( 4.312 0.000 0.000) 4.312 7.211 ( 3.642 0.000 0.000) 3.642 7.230 ( 0.697 0.000 0.000) 0.697 7.327 ( 3.781 0.000 0.000) 3.781 8.922 ( -1.264 -0.000 -0.000) 1.264 8.927 ( -3.011 -0.000 -0.000) 3.011 8.934 ( -2.788 -0.000 -0.000) 2.788 8.983 ( 2.987 0.000 0.000) 2.987 9.007 ( -0.190 -0.000 -0.000) 0.190 9.094 ( -9.894 -0.000 -0.000) 9.894 9.348 ( 5.570 0.000 0.000) 5.570 9.373 ( 3.152 0.000 0.000) 3.152 9.403 ( -4.826 -0.000 -0.000) 4.826 9.409 ( -2.920 -0.000 -0.000) 2.920 9.455 ( 2.644 0.000 0.000) 2.644 9.535 ( -7.055 -0.000 -0.000) 7.055 10.207 ( 17.094 0.000 0.000) 17.094 10.263 ( 6.571 0.000 0.000) 6.571 10.328 ( 0.957 0.000 0.000) 0.957 10.339 ( -2.887 -0.000 -0.000) 2.887 10.423 ( -0.898 -0.000 -0.000) 0.898 10.444 ( -6.618 -0.000 -0.000) 6.618 10.461 ( -1.119 -0.000 -0.000) 1.119 10.477 ( -12.761 -0.000 -0.000) 12.761 10.546 ( -8.408 -0.000 -0.000) 8.408 10.941 ( 9.445 0.000 0.000) 9.445 11.007 ( 6.553 0.000 0.000) 6.553 11.076 ( 25.207 0.000 0.000) 25.207 11.118 ( 2.989 0.000 0.000) 2.989 11.163 ( -2.643 -0.000 -0.000) 2.643 11.305 ( -0.000 -0.000 -0.000) 0.000 11.369 ( -0.772 -0.000 -0.000) 0.772 11.370 ( 1.102 0.000 0.000) 1.102 11.415 ( -6.796 -0.000 -0.000) 6.796 11.533 ( -19.951 -0.000 -0.000) 19.951 11.623 ( -2.856 -0.000 -0.000) 2.856 11.644 ( -5.498 -0.000 -0.000) 5.498 11.663 ( -1.602 -0.000 -0.000) 1.602 11.812 ( -2.172 -0.000 -0.000) 2.172 11.817 ( -3.078 -0.000 -0.000) 3.078 11.925 ( -14.578 -0.000 -0.000) 14.578 12.549 ( 4.445 0.000 0.000) 4.445 12.577 ( 0.342 0.000 0.000) 0.342 12.605 ( -2.585 -0.000 -0.000) 2.585 12.865 ( 0.844 0.000 0.000) 0.844 13.164 ( -3.472 -0.000 -0.000) 3.472 13.708 ( 11.826 0.000 0.000) 11.826 13.780 ( 5.045 0.000 0.000) 5.045 13.837 ( -2.961 -0.000 -0.000) 2.961 14.113 ( -2.956 -0.000 -0.000) 2.956 14.195 ( -11.381 -0.000 -0.000) 11.381 14.546 ( 8.727 0.000 0.000) 8.727 14.582 ( 6.398 0.000 0.000) 6.398 14.627 ( 0.006 0.000 0.000) 0.006 14.767 ( -4.032 -0.000 -0.000) 4.032 15.732 ( 12.416 0.000 0.000) 12.416 15.823 ( 6.138 0.000 0.000) 6.138 15.868 ( -0.130 -0.000 -0.000) 0.130 15.928 ( 3.863 0.000 0.000) 3.863 15.958 ( 2.610 0.000 0.000) 2.610 15.960 ( -0.309 -0.000 -0.000) 0.309 15.983 ( -2.731 -0.000 -0.000) 2.731 16.088 ( -9.216 -0.000 -0.000) 9.216 16.737 ( -2.356 -0.000 -0.000) 2.356 16.746 ( -3.580 -0.000 -0.000) 3.580 16.759 ( -2.537 -0.000 -0.000) 2.537 16.820 ( 9.370 0.000 0.000) 9.370 16.867 ( 0.558 0.000 0.000) 0.558 16.894 ( -0.752 -0.000 -0.000) 0.752 17.399 ( 5.117 0.000 0.000) 5.117 17.469 ( 2.310 0.000 0.000) 2.310 17.480 ( 0.574 0.000 0.000) 0.574 17.595 ( -8.045 -0.000 -0.000) 8.045 17.963 ( 1.007 0.000 0.000) 1.007 17.964 ( 0.878 0.000 0.000) 0.878 17.978 ( -0.947 -0.000 -0.000) 0.947 =================== 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 3/41160 10.0 4126.366 4126.366 4126.366 -0.000 0.000 0.000 3/41160 20.0 2959.575 2959.575 2959.575 -0.000 -0.000 0.000 3/41160 30.0 1069.154 1069.154 1069.154 -0.000 -0.000 0.000 3/41160 40.0 514.339 514.339 514.339 -0.000 -0.000 0.000 3/41160 50.0 298.882 298.882 298.882 -0.000 -0.000 0.000 3/41160 60.0 194.643 194.643 194.643 -0.000 -0.000 0.000 3/41160 70.0 136.349 136.349 136.349 -0.000 -0.000 0.000 3/41160 80.0 100.574 100.574 100.574 -0.000 -0.000 0.000 3/41160 90.0 77.206 77.206 77.206 -0.000 -0.000 0.000 3/41160 100.0 61.232 61.232 61.232 -0.000 -0.000 0.000 3/41160 110.0 49.909 49.909 49.909 -0.000 -0.000 0.000 3/41160 120.0 41.634 41.634 41.634 -0.000 -0.000 0.000 3/41160 130.0 35.425 35.425 35.425 -0.000 -0.000 0.000 3/41160 140.0 30.654 30.654 30.654 -0.000 -0.000 0.000 3/41160 150.0 26.912 26.912 26.912 -0.000 -0.000 0.000 3/41160 160.0 23.922 23.922 23.922 -0.000 -0.000 0.000 3/41160 170.0 21.492 21.492 21.492 -0.000 -0.000 0.000 3/41160 180.0 19.488 19.488 19.488 -0.000 -0.000 0.000 3/41160 190.0 17.813 17.813 17.813 -0.000 -0.000 0.000 3/41160 200.0 16.396 16.396 16.396 -0.000 -0.000 0.000 3/41160 210.0 15.185 15.185 15.185 -0.000 -0.000 0.000 3/41160 220.0 14.139 14.139 14.139 -0.000 -0.000 0.000 3/41160 230.0 13.228 13.228 13.228 -0.000 -0.000 0.000 3/41160 240.0 12.429 12.429 12.429 -0.000 -0.000 0.000 3/41160 250.0 11.721 11.721 11.721 -0.000 -0.000 0.000 3/41160 260.0 11.092 11.092 11.092 -0.000 -0.000 0.000 3/41160 270.0 10.528 10.528 10.528 -0.000 -0.000 0.000 3/41160 280.0 10.020 10.020 10.020 -0.000 -0.000 0.000 3/41160 290.0 9.561 9.561 9.561 -0.000 -0.000 0.000 3/41160 300.0 9.143 9.143 9.143 -0.000 -0.000 0.000 3/41160 310.0 8.761 8.761 8.761 -0.000 -0.000 0.000 3/41160 320.0 8.411 8.411 8.411 -0.000 -0.000 0.000 3/41160 330.0 8.090 8.090 8.090 -0.000 -0.000 0.000 3/41160 340.0 7.792 7.792 7.792 -0.000 -0.000 0.000 3/41160 350.0 7.517 7.517 7.517 -0.000 -0.000 0.000 3/41160 360.0 7.261 7.261 7.261 -0.000 -0.000 0.000 3/41160 370.0 7.023 7.023 7.023 -0.000 -0.000 0.000 3/41160 380.0 6.801 6.801 6.801 -0.000 -0.000 0.000 3/41160 390.0 6.593 6.593 6.593 -0.000 -0.000 0.000 3/41160 400.0 6.398 6.398 6.398 -0.000 -0.000 0.000 3/41160 410.0 6.214 6.214 6.214 -0.000 -0.000 0.000 3/41160 420.0 6.042 6.042 6.042 -0.000 -0.000 0.000 3/41160 430.0 5.878 5.878 5.878 -0.000 -0.000 0.000 3/41160 440.0 5.724 5.724 5.724 -0.000 -0.000 0.000 3/41160 450.0 5.578 5.578 5.578 -0.000 -0.000 0.000 3/41160 460.0 5.440 5.440 5.440 -0.000 -0.000 0.000 3/41160 470.0 5.309 5.309 5.309 -0.000 -0.000 0.000 3/41160 480.0 5.184 5.184 5.184 -0.000 -0.000 0.000 3/41160 490.0 5.065 5.065 5.065 -0.000 -0.000 0.000 3/41160 500.0 4.951 4.951 4.951 -0.000 -0.000 0.000 3/41160 510.0 4.843 4.843 4.843 -0.000 -0.000 0.000 3/41160 520.0 4.740 4.740 4.740 -0.000 -0.000 0.000 3/41160 530.0 4.641 4.641 4.641 -0.000 -0.000 0.000 3/41160 540.0 4.546 4.546 4.546 -0.000 -0.000 0.000 3/41160 550.0 4.455 4.455 4.455 -0.000 -0.000 0.000 3/41160 560.0 4.368 4.368 4.368 -0.000 -0.000 0.000 3/41160 570.0 4.284 4.284 4.284 -0.000 -0.000 0.000 3/41160 580.0 4.204 4.204 4.204 -0.000 -0.000 0.000 3/41160 590.0 4.127 4.127 4.127 -0.000 -0.000 0.000 3/41160 600.0 4.052 4.052 4.052 -0.000 -0.000 0.000 3/41160 610.0 3.981 3.981 3.981 -0.000 -0.000 0.000 3/41160 620.0 3.911 3.911 3.911 -0.000 -0.000 0.000 3/41160 630.0 3.845 3.845 3.845 -0.000 -0.000 0.000 3/41160 640.0 3.780 3.780 3.780 -0.000 -0.000 0.000 3/41160 650.0 3.718 3.718 3.718 -0.000 -0.000 0.000 3/41160 660.0 3.658 3.658 3.658 -0.000 -0.000 0.000 3/41160 670.0 3.600 3.600 3.600 -0.000 -0.000 0.000 3/41160 680.0 3.543 3.543 3.543 -0.000 -0.000 0.000 3/41160 690.0 3.489 3.489 3.489 -0.000 -0.000 0.000 3/41160 700.0 3.436 3.436 3.436 -0.000 -0.000 0.000 3/41160 710.0 3.385 3.385 3.385 -0.000 -0.000 0.000 3/41160 720.0 3.335 3.335 3.335 -0.000 -0.000 0.000 3/41160 730.0 3.287 3.287 3.287 -0.000 -0.000 0.000 3/41160 740.0 3.240 3.240 3.240 -0.000 -0.000 0.000 3/41160 750.0 3.195 3.195 3.195 -0.000 -0.000 0.000 3/41160 760.0 3.151 3.151 3.151 -0.000 -0.000 0.000 3/41160 770.0 3.108 3.108 3.108 -0.000 -0.000 0.000 3/41160 780.0 3.066 3.066 3.066 -0.000 -0.000 0.000 3/41160 790.0 3.026 3.026 3.026 -0.000 -0.000 0.000 3/41160 800.0 2.986 2.986 2.986 -0.000 -0.000 0.000 3/41160 810.0 2.948 2.948 2.948 -0.000 -0.000 0.000 3/41160 820.0 2.910 2.910 2.910 -0.000 -0.000 0.000 3/41160 830.0 2.874 2.874 2.874 -0.000 -0.000 0.000 3/41160 840.0 2.838 2.838 2.838 -0.000 -0.000 0.000 3/41160 850.0 2.803 2.803 2.803 -0.000 -0.000 0.000 3/41160 860.0 2.770 2.770 2.770 -0.000 -0.000 0.000 3/41160 870.0 2.737 2.737 2.737 -0.000 -0.000 0.000 3/41160 880.0 2.704 2.704 2.704 -0.000 -0.000 0.000 3/41160 890.0 2.673 2.673 2.673 -0.000 -0.000 0.000 3/41160 900.0 2.642 2.642 2.642 -0.000 -0.000 0.000 3/41160 910.0 2.612 2.612 2.612 -0.000 -0.000 0.000 3/41160 920.0 2.583 2.583 2.583 -0.000 -0.000 0.000 3/41160 930.0 2.554 2.554 2.554 -0.000 -0.000 0.000 3/41160 940.0 2.526 2.526 2.526 -0.000 -0.000 0.000 3/41160 950.0 2.499 2.499 2.499 -0.000 -0.000 0.000 3/41160 960.0 2.472 2.472 2.472 -0.000 -0.000 0.000 3/41160 970.0 2.446 2.446 2.446 -0.000 -0.000 0.000 3/41160 980.0 2.420 2.420 2.420 -0.000 -0.000 0.000 3/41160 990.0 2.395 2.395 2.395 -0.000 -0.000 0.000 3/41160 1000.0 2.371 2.371 2.371 -0.000 -0.000 0.000 3/41160 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:15:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|