----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:40:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.173704600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.871130550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.797773670000000 Atomic positions (fractional): *1 Pb 0.07975990617546 0.75000000000000 0.07747567703484 207.200 2 Pb 0.92024009382454 0.25000000000000 0.92252432296516 207.200 3 Pb 0.42024009382454 0.25000000000000 0.57747567703484 207.200 4 Pb 0.57975990617546 0.75000000000000 0.42252432296516 207.200 *5 Pb 0.28748595778931 0.75000000000000 0.36317407971873 207.200 6 Pb 0.71251404221069 0.25000000000000 0.63682592028127 207.200 7 Pb 0.21251404221069 0.25000000000000 0.86317407971873 207.200 8 Pb 0.78748595778931 0.75000000000000 0.13682592028127 207.200 *9 Pb 0.55609862250118 0.75000000000000 0.79113373662626 207.200 10 Pb 0.44390137749882 0.25000000000000 0.20886626337374 207.200 11 Pb 0.94390137749882 0.25000000000000 0.29113373662626 207.200 12 Pb 0.05609862250118 0.75000000000000 0.70886626337374 207.200 *13 Br 0.37058874938653 0.75000000000000 0.07430742701565 79.904 14 Br 0.62941125061347 0.25000000000000 0.92569257298435 79.904 15 Br 0.12941125061347 0.25000000000000 0.57430742701565 79.904 16 Br 0.87058874938653 0.75000000000000 0.42569257298435 79.904 *17 Br 0.80910404080508 0.75000000000000 0.80704792183687 79.904 18 Br 0.19089595919492 0.25000000000000 0.19295207816313 79.904 19 Br 0.69089595919492 0.25000000000000 0.30704792183687 79.904 20 Br 0.30910404080508 0.75000000000000 0.69295207816313 79.904 *21 O 0.42332855537109 0.49619801658592 0.38752489564185 15.999 22 O 0.57667144462891 0.99619801658592 0.61247510435815 15.999 23 O 0.07667144462891 0.50380198341408 0.88752489564185 15.999 24 O 0.92332855537109 0.00380198341408 0.11247510435815 15.999 25 O 0.57667144462891 0.50380198341408 0.61247510435815 15.999 26 O 0.42332855537109 0.00380198341408 0.38752489564185 15.999 27 O 0.92332855537109 0.49619801658592 0.11247510435815 15.999 28 O 0.07667144462891 0.99619801658592 0.88752489564185 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.173704600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.871130550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.797773670000000 Atomic positions (fractional): *1 Pb 0.07975990617546 0.75000000000000 0.07747567703484 207.200 > 1 2 Pb 0.92024009382454 0.25000000000000 0.92252432296516 207.200 > 2 3 Pb 0.42024009382454 0.25000000000000 0.57747567703484 207.200 > 3 4 Pb 0.57975990617546 0.75000000000000 0.42252432296516 207.200 > 4 *5 Pb 0.28748595778931 0.75000000000000 0.36317407971873 207.200 > 5 6 Pb 0.71251404221069 0.25000000000000 0.63682592028127 207.200 > 6 7 Pb 0.21251404221069 0.25000000000000 0.86317407971873 207.200 > 7 8 Pb 0.78748595778931 0.75000000000000 0.13682592028127 207.200 > 8 *9 Pb 0.55609862250118 0.75000000000000 0.79113373662626 207.200 > 9 10 Pb 0.44390137749882 0.25000000000000 0.20886626337374 207.200 > 10 11 Pb 0.94390137749882 0.25000000000000 0.29113373662626 207.200 > 11 12 Pb 0.05609862250118 0.75000000000000 0.70886626337374 207.200 > 12 *13 Br 0.37058874938653 0.75000000000000 0.07430742701565 79.904 > 13 14 Br 0.62941125061347 0.25000000000000 0.92569257298435 79.904 > 14 15 Br 0.12941125061347 0.25000000000000 0.57430742701565 79.904 > 15 16 Br 0.87058874938653 0.75000000000000 0.42569257298435 79.904 > 16 *17 Br 0.80910404080508 0.75000000000000 0.80704792183687 79.904 > 17 18 Br 0.19089595919492 0.25000000000000 0.19295207816313 79.904 > 18 19 Br 0.69089595919492 0.25000000000000 0.30704792183687 79.904 > 19 20 Br 0.30910404080508 0.75000000000000 0.69295207816313 79.904 > 20 *21 O 0.42332855537109 0.49619801658592 0.38752489564185 15.999 > 21 22 O 0.57667144462891 0.99619801658592 0.61247510435815 15.999 > 22 23 O 0.07667144462891 0.50380198341408 0.88752489564185 15.999 > 23 24 O 0.92332855537109 0.00380198341408 0.11247510435815 15.999 > 24 25 O 0.57667144462891 0.50380198341408 0.61247510435815 15.999 > 25 26 O 0.42332855537109 0.00380198341408 0.38752489564185 15.999 > 26 27 O 0.92332855537109 0.49619801658592 0.11247510435815 15.999 > 27 28 O 0.07667144462891 0.99619801658592 0.88752489564185 15.999 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.173704600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.742261100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.595547340000000 Atomic positions (fractional): *1 Pb 0.07975990617546 0.37500000000000 0.03873783851742 207.200 > 1 2 Pb 0.07975990617546 0.87500000000000 0.03873783851742 207.200 > 1 3 Pb 0.07975990617546 0.37500000000000 0.53873783851742 207.200 > 1 4 Pb 0.07975990617546 0.87500000000000 0.53873783851742 207.200 > 1 5 Pb 0.92024009382454 0.12500000000000 0.46126216148258 207.200 > 2 6 Pb 0.92024009382454 0.62500000000000 0.46126216148258 207.200 > 2 7 Pb 0.92024009382454 0.12500000000000 0.96126216148258 207.200 > 2 8 Pb 0.92024009382454 0.62500000000000 0.96126216148258 207.200 > 2 9 Pb 0.42024009382454 0.12500000000000 0.28873783851742 207.200 > 3 10 Pb 0.42024009382454 0.62500000000000 0.28873783851742 207.200 > 3 11 Pb 0.42024009382454 0.12500000000000 0.78873783851742 207.200 > 3 12 Pb 0.42024009382454 0.62500000000000 0.78873783851742 207.200 > 3 13 Pb 0.57975990617546 0.37500000000000 0.21126216148258 207.200 > 4 14 Pb 0.57975990617546 0.87500000000000 0.21126216148258 207.200 > 4 15 Pb 0.57975990617546 0.37500000000000 0.71126216148258 207.200 > 4 16 Pb 0.57975990617546 0.87500000000000 0.71126216148258 207.200 > 4 *17 Pb 0.28748595778931 0.37500000000000 0.18158703985937 207.200 > 5 18 Pb 0.28748595778931 0.87500000000000 0.18158703985937 207.200 > 5 19 Pb 0.28748595778931 0.37500000000000 0.68158703985936 207.200 > 5 20 Pb 0.28748595778931 0.87500000000000 0.68158703985936 207.200 > 5 21 Pb 0.71251404221069 0.12500000000000 0.31841296014064 207.200 > 6 22 Pb 0.71251404221069 0.62500000000000 0.31841296014064 207.200 > 6 23 Pb 0.71251404221069 0.12500000000000 0.81841296014064 207.200 > 6 24 Pb 0.71251404221069 0.62500000000000 0.81841296014064 207.200 > 6 25 Pb 0.21251404221069 0.12500000000000 0.43158703985936 207.200 > 7 26 Pb 0.21251404221069 0.62500000000000 0.43158703985936 207.200 > 7 27 Pb 0.21251404221069 0.12500000000000 0.93158703985936 207.200 > 7 28 Pb 0.21251404221069 0.62500000000000 0.93158703985936 207.200 > 7 29 Pb 0.78748595778931 0.37500000000000 0.06841296014063 207.200 > 8 30 Pb 0.78748595778931 0.87500000000000 0.06841296014063 207.200 > 8 31 Pb 0.78748595778931 0.37500000000000 0.56841296014064 207.200 > 8 32 Pb 0.78748595778931 0.87500000000000 0.56841296014064 207.200 > 8 *33 Pb 0.55609862250118 0.37500000000000 0.39556686831313 207.200 > 9 34 Pb 0.55609862250118 0.87500000000000 0.39556686831313 207.200 > 9 35 Pb 0.55609862250118 0.37500000000000 0.89556686831313 207.200 > 9 36 Pb 0.55609862250118 0.87500000000000 0.89556686831313 207.200 > 9 37 Pb 0.44390137749882 0.12500000000000 0.10443313168687 207.200 > 10 38 Pb 0.44390137749882 0.62500000000000 0.10443313168687 207.200 > 10 39 Pb 0.44390137749882 0.12500000000000 0.60443313168687 207.200 > 10 40 Pb 0.44390137749882 0.62500000000000 0.60443313168687 207.200 > 10 41 Pb 0.94390137749882 0.12500000000000 0.14556686831313 207.200 > 11 42 Pb 0.94390137749882 0.62500000000000 0.14556686831313 207.200 > 11 43 Pb 0.94390137749882 0.12500000000000 0.64556686831313 207.200 > 11 44 Pb 0.94390137749882 0.62500000000000 0.64556686831313 207.200 > 11 45 Pb 0.05609862250118 0.37500000000000 0.35443313168687 207.200 > 12 46 Pb 0.05609862250118 0.87500000000000 0.35443313168687 207.200 > 12 47 Pb 0.05609862250118 0.37500000000000 0.85443313168687 207.200 > 12 48 Pb 0.05609862250118 0.87500000000000 0.85443313168687 207.200 > 12 *49 Br 0.37058874938653 0.37500000000000 0.03715371350782 79.904 > 13 50 Br 0.37058874938653 0.87500000000000 0.03715371350782 79.904 > 13 51 Br 0.37058874938653 0.37500000000000 0.53715371350782 79.904 > 13 52 Br 0.37058874938653 0.87500000000000 0.53715371350782 79.904 > 13 53 Br 0.62941125061347 0.12500000000000 0.46284628649218 79.904 > 14 54 Br 0.62941125061347 0.62500000000000 0.46284628649218 79.904 > 14 55 Br 0.62941125061347 0.12500000000000 0.96284628649218 79.904 > 14 56 Br 0.62941125061347 0.62500000000000 0.96284628649218 79.904 > 14 57 Br 0.12941125061347 0.12500000000000 0.28715371350782 79.904 > 15 58 Br 0.12941125061347 0.62500000000000 0.28715371350782 79.904 > 15 59 Br 0.12941125061347 0.12500000000000 0.78715371350782 79.904 > 15 60 Br 0.12941125061347 0.62500000000000 0.78715371350782 79.904 > 15 61 Br 0.87058874938653 0.37500000000000 0.21284628649218 79.904 > 16 62 Br 0.87058874938653 0.87500000000000 0.21284628649218 79.904 > 16 63 Br 0.87058874938653 0.37500000000000 0.71284628649218 79.904 > 16 64 Br 0.87058874938653 0.87500000000000 0.71284628649218 79.904 > 16 *65 Br 0.80910404080508 0.37500000000000 0.40352396091843 79.904 > 17 66 Br 0.80910404080508 0.87500000000000 0.40352396091843 79.904 > 17 67 Br 0.80910404080508 0.37500000000000 0.90352396091843 79.904 > 17 68 Br 0.80910404080508 0.87500000000000 0.90352396091843 79.904 > 17 69 Br 0.19089595919492 0.12500000000000 0.09647603908157 79.904 > 18 70 Br 0.19089595919492 0.62500000000000 0.09647603908157 79.904 > 18 71 Br 0.19089595919492 0.12500000000000 0.59647603908157 79.904 > 18 72 Br 0.19089595919492 0.62500000000000 0.59647603908157 79.904 > 18 73 Br 0.69089595919492 0.12500000000000 0.15352396091843 79.904 > 19 74 Br 0.69089595919492 0.62500000000000 0.15352396091843 79.904 > 19 75 Br 0.69089595919492 0.12500000000000 0.65352396091843 79.904 > 19 76 Br 0.69089595919492 0.62500000000000 0.65352396091843 79.904 > 19 77 Br 0.30910404080508 0.37500000000000 0.34647603908157 79.904 > 20 78 Br 0.30910404080508 0.87500000000000 0.34647603908157 79.904 > 20 79 Br 0.30910404080508 0.37500000000000 0.84647603908157 79.904 > 20 80 Br 0.30910404080508 0.87500000000000 0.84647603908157 79.904 > 20 *81 O 0.42332855537109 0.24809900829296 0.19376244782093 15.999 > 21 82 O 0.42332855537109 0.74809900829296 0.19376244782093 15.999 > 21 83 O 0.42332855537109 0.24809900829296 0.69376244782093 15.999 > 21 84 O 0.42332855537109 0.74809900829296 0.69376244782093 15.999 > 21 85 O 0.57667144462891 0.49809900829296 0.30623755217907 15.999 > 22 86 O 0.57667144462891 0.99809900829296 0.30623755217907 15.999 > 22 87 O 0.57667144462891 0.49809900829296 0.80623755217907 15.999 > 22 88 O 0.57667144462891 0.99809900829296 0.80623755217907 15.999 > 22 89 O 0.07667144462891 0.25190099170704 0.44376244782093 15.999 > 23 90 O 0.07667144462891 0.75190099170704 0.44376244782093 15.999 > 23 91 O 0.07667144462891 0.25190099170704 0.94376244782093 15.999 > 23 92 O 0.07667144462891 0.75190099170704 0.94376244782093 15.999 > 23 93 O 0.92332855537109 0.00190099170704 0.05623755217907 15.999 > 24 94 O 0.92332855537109 0.50190099170704 0.05623755217907 15.999 > 24 95 O 0.92332855537109 0.00190099170704 0.55623755217907 15.999 > 24 96 O 0.92332855537109 0.50190099170704 0.55623755217907 15.999 > 24 97 O 0.57667144462891 0.25190099170704 0.30623755217907 15.999 > 25 98 O 0.57667144462891 0.75190099170704 0.30623755217907 15.999 > 25 99 O 0.57667144462891 0.25190099170704 0.80623755217907 15.999 > 25 100 O 0.57667144462891 0.75190099170704 0.80623755217907 15.999 > 25 101 O 0.42332855537109 0.00190099170704 0.19376244782093 15.999 > 26 102 O 0.42332855537109 0.50190099170704 0.19376244782093 15.999 > 26 103 O 0.42332855537109 0.00190099170704 0.69376244782093 15.999 > 26 104 O 0.42332855537109 0.50190099170704 0.69376244782093 15.999 > 26 105 O 0.92332855537109 0.24809900829296 0.05623755217907 15.999 > 27 106 O 0.92332855537109 0.74809900829296 0.05623755217907 15.999 > 27 107 O 0.92332855537109 0.24809900829296 0.55623755217907 15.999 > 27 108 O 0.92332855537109 0.74809900829296 0.55623755217907 15.999 > 27 109 O 0.07667144462891 0.49809900829296 0.44376244782093 15.999 > 28 110 O 0.07667144462891 0.99809900829296 0.44376244782093 15.999 > 28 111 O 0.07667144462891 0.49809900829296 0.94376244782093 15.999 > 28 112 O 0.07667144462891 0.99809900829296 0.94376244782093 15.999 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0388774 0.0000000 0.0000000 0.0000000 5.7626941 0.0000000 0.0000000 0.0000000 5.7443616 -------------------------- Born effective charges -------------------------- 1 Pb 2.9402307 0.0000000 -0.1937413 0.0000000 3.7101158 0.0000000 -0.2305880 0.0000000 2.5493992 2 Pb 2.9402307 0.0000000 -0.1937413 0.0000000 3.7101158 0.0000000 -0.2305880 0.0000000 2.5493992 3 Pb 2.9402307 0.0000000 0.1937413 0.0000000 3.7101158 0.0000000 0.2305880 0.0000000 2.5493992 4 Pb 2.9402307 0.0000000 0.1937413 0.0000000 3.7101158 0.0000000 0.2305880 0.0000000 2.5493992 5 Pb 2.5453975 0.0000000 0.1534547 0.0000000 3.2784500 0.0000000 0.4027268 0.0000000 3.0865255 6 Pb 2.5453975 0.0000000 0.1534547 0.0000000 3.2784500 0.0000000 0.4027268 0.0000000 3.0865255 7 Pb 2.5453975 0.0000000 -0.1534547 0.0000000 3.2784500 0.0000000 -0.4027268 0.0000000 3.0865255 8 Pb 2.5453975 0.0000000 -0.1534547 0.0000000 3.2784500 0.0000000 -0.4027268 0.0000000 3.0865255 9 Pb 3.1546381 0.0000000 0.3529872 0.0000000 3.3619031 0.0000000 0.2321966 0.0000000 3.0453734 10 Pb 3.1546381 0.0000000 0.3529872 0.0000000 3.3619031 0.0000000 0.2321966 0.0000000 3.0453734 11 Pb 3.1546381 0.0000000 -0.3529872 0.0000000 3.3619031 0.0000000 -0.2321966 0.0000000 3.0453734 12 Pb 3.1546381 0.0000000 -0.3529872 0.0000000 3.3619031 0.0000000 -0.2321966 0.0000000 3.0453734 13 Br -1.3911976 0.0000000 0.1598343 0.0000000 -1.7851816 0.0000000 0.3052411 0.0000000 -2.1960104 14 Br -1.3911976 0.0000000 0.1598343 0.0000000 -1.7851816 0.0000000 0.3052411 0.0000000 -2.1960104 15 Br -1.3911976 0.0000000 -0.1598343 0.0000000 -1.7851816 0.0000000 -0.3052411 0.0000000 -2.1960104 16 Br -1.3911976 0.0000000 -0.1598343 0.0000000 -1.7851816 0.0000000 -0.3052411 0.0000000 -2.1960104 17 Br -2.8841108 0.0000000 0.0117541 0.0000000 -1.5872299 0.0000000 -0.0752562 0.0000000 -1.6323807 18 Br -2.8841108 0.0000000 0.0117541 0.0000000 -1.5872299 0.0000000 -0.0752562 0.0000000 -1.6323807 19 Br -2.8841108 0.0000000 -0.0117541 0.0000000 -1.5872299 0.0000000 0.0752562 0.0000000 -1.6323807 20 Br -2.8841108 0.0000000 -0.0117541 0.0000000 -1.5872299 0.0000000 0.0752562 0.0000000 -1.6323807 21 O -2.1824789 0.0637672 -0.2302297 0.4564448 -3.4890286 -0.1289718 -0.4401990 0.0565193 -2.4264535 22 O -2.1824789 -0.0637672 -0.2302297 -0.4564448 -3.4890286 0.1289718 -0.4401990 -0.0565193 -2.4264535 23 O -2.1824789 0.0637672 0.2302297 0.4564448 -3.4890286 0.1289718 0.4401990 -0.0565193 -2.4264535 24 O -2.1824789 -0.0637672 0.2302297 -0.4564448 -3.4890286 -0.1289718 0.4401990 0.0565193 -2.4264535 25 O -2.1824789 0.0637672 -0.2302297 0.4564448 -3.4890286 -0.1289718 -0.4401990 0.0565193 -2.4264535 26 O -2.1824789 -0.0637672 -0.2302297 -0.4564448 -3.4890286 0.1289718 -0.4401990 -0.0565193 -2.4264535 27 O -2.1824789 0.0637672 0.2302297 0.4564448 -3.4890286 0.1289718 0.4401990 -0.0565193 -2.4264535 28 O -2.1824789 -0.0637672 0.2302297 -0.4564448 -3.4890286 -0.1289718 0.4401990 0.0565193 -2.4264535 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1919 Number of blocks in projector: 1919 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 281 Use standard eigh solver. Tree of FC basis block matrices: - (1919, 1885), data: False |-- (281, 275), data: True |-- (281, 275), data: True |-- (281, 275), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.021 Solver_block: 100 / 480 - Time: 3.182 Solver_block: 200 / 480 - Time: 3.881 Solver_block: 300 / 480 - Time: 3.366 Solver_block: 400 / 480 - Time: 3.206 Solver_block: 480 / 480 - Time: 3.208 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 17.038 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1919 Number of blocks in projector: 1919 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 281 Use standard eigh solver. Tree of FC basis block matrices: - (1919, 1885), data: False |-- (281, 275), data: True |-- (281, 275), data: True |-- (281, 275), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), 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 09:41:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:41:34]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.173704600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.871130550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.797773670000000 Atomic positions (fractional): 1 Pb 0.07975990617546 0.75000000000000 0.07747567703484 207.200 2 Pb 0.92024009382454 0.25000000000000 0.92252432296516 207.200 3 Pb 0.42024009382454 0.25000000000000 0.57747567703484 207.200 4 Pb 0.57975990617546 0.75000000000000 0.42252432296516 207.200 5 Pb 0.28748595778931 0.75000000000000 0.36317407971873 207.200 6 Pb 0.71251404221069 0.25000000000000 0.63682592028127 207.200 7 Pb 0.21251404221069 0.25000000000000 0.86317407971873 207.200 8 Pb 0.78748595778931 0.75000000000000 0.13682592028127 207.200 9 Pb 0.55609862250118 0.75000000000000 0.79113373662626 207.200 10 Pb 0.44390137749882 0.25000000000000 0.20886626337374 207.200 11 Pb 0.94390137749882 0.25000000000000 0.29113373662626 207.200 12 Pb 0.05609862250118 0.75000000000000 0.70886626337374 207.200 13 Br 0.37058874938653 0.75000000000000 0.07430742701565 79.904 14 Br 0.62941125061347 0.25000000000000 0.92569257298435 79.904 15 Br 0.12941125061347 0.25000000000000 0.57430742701565 79.904 16 Br 0.87058874938653 0.75000000000000 0.42569257298435 79.904 17 Br 0.80910404080508 0.75000000000000 0.80704792183687 79.904 18 Br 0.19089595919492 0.25000000000000 0.19295207816313 79.904 19 Br 0.69089595919492 0.25000000000000 0.30704792183687 79.904 20 Br 0.30910404080508 0.75000000000000 0.69295207816313 79.904 21 O 0.42332855537109 0.49619801658592 0.38752489564185 15.999 22 O 0.57667144462891 0.99619801658592 0.61247510435815 15.999 23 O 0.07667144462891 0.50380198341408 0.88752489564185 15.999 24 O 0.92332855537109 0.00380198341408 0.11247510435815 15.999 25 O 0.57667144462891 0.50380198341408 0.61247510435815 15.999 26 O 0.42332855537109 0.00380198341408 0.38752489564185 15.999 27 O 0.92332855537109 0.49619801658592 0.11247510435815 15.999 28 O 0.07667144462891 0.99619801658592 0.88752489564185 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.173704600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.742261100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.595547340000000 Atomic positions (fractional): 1 Pb 0.07975990617546 0.37500000000000 0.03873783851742 207.200 > 1 2 Pb 0.07975990617546 0.87500000000000 0.03873783851742 207.200 > 1 3 Pb 0.07975990617546 0.37500000000000 0.53873783851742 207.200 > 1 4 Pb 0.07975990617546 0.87500000000000 0.53873783851742 207.200 > 1 5 Pb 0.92024009382454 0.12500000000000 0.46126216148258 207.200 > 5 6 Pb 0.92024009382454 0.62500000000000 0.46126216148258 207.200 > 5 7 Pb 0.92024009382454 0.12500000000000 0.96126216148258 207.200 > 5 8 Pb 0.92024009382454 0.62500000000000 0.96126216148258 207.200 > 5 9 Pb 0.42024009382454 0.12500000000000 0.28873783851742 207.200 > 9 10 Pb 0.42024009382454 0.62500000000000 0.28873783851742 207.200 > 9 11 Pb 0.42024009382454 0.12500000000000 0.78873783851742 207.200 > 9 12 Pb 0.42024009382454 0.62500000000000 0.78873783851742 207.200 > 9 13 Pb 0.57975990617546 0.37500000000000 0.21126216148258 207.200 > 13 14 Pb 0.57975990617546 0.87500000000000 0.21126216148258 207.200 > 13 15 Pb 0.57975990617546 0.37500000000000 0.71126216148258 207.200 > 13 16 Pb 0.57975990617546 0.87500000000000 0.71126216148258 207.200 > 13 17 Pb 0.28748595778931 0.37500000000000 0.18158703985937 207.200 > 17 18 Pb 0.28748595778931 0.87500000000000 0.18158703985937 207.200 > 17 19 Pb 0.28748595778931 0.37500000000000 0.68158703985936 207.200 > 17 20 Pb 0.28748595778931 0.87500000000000 0.68158703985936 207.200 > 17 21 Pb 0.71251404221069 0.12500000000000 0.31841296014064 207.200 > 21 22 Pb 0.71251404221069 0.62500000000000 0.31841296014064 207.200 > 21 23 Pb 0.71251404221069 0.12500000000000 0.81841296014064 207.200 > 21 24 Pb 0.71251404221069 0.62500000000000 0.81841296014064 207.200 > 21 25 Pb 0.21251404221069 0.12500000000000 0.43158703985936 207.200 > 25 26 Pb 0.21251404221069 0.62500000000000 0.43158703985936 207.200 > 25 27 Pb 0.21251404221069 0.12500000000000 0.93158703985936 207.200 > 25 28 Pb 0.21251404221069 0.62500000000000 0.93158703985936 207.200 > 25 29 Pb 0.78748595778931 0.37500000000000 0.06841296014063 207.200 > 29 30 Pb 0.78748595778931 0.87500000000000 0.06841296014063 207.200 > 29 31 Pb 0.78748595778931 0.37500000000000 0.56841296014064 207.200 > 29 32 Pb 0.78748595778931 0.87500000000000 0.56841296014064 207.200 > 29 33 Pb 0.55609862250118 0.37500000000000 0.39556686831313 207.200 > 33 34 Pb 0.55609862250118 0.87500000000000 0.39556686831313 207.200 > 33 35 Pb 0.55609862250118 0.37500000000000 0.89556686831313 207.200 > 33 36 Pb 0.55609862250118 0.87500000000000 0.89556686831313 207.200 > 33 37 Pb 0.44390137749882 0.12500000000000 0.10443313168687 207.200 > 37 38 Pb 0.44390137749882 0.62500000000000 0.10443313168687 207.200 > 37 39 Pb 0.44390137749882 0.12500000000000 0.60443313168687 207.200 > 37 40 Pb 0.44390137749882 0.62500000000000 0.60443313168687 207.200 > 37 41 Pb 0.94390137749882 0.12500000000000 0.14556686831313 207.200 > 41 42 Pb 0.94390137749882 0.62500000000000 0.14556686831313 207.200 > 41 43 Pb 0.94390137749882 0.12500000000000 0.64556686831313 207.200 > 41 44 Pb 0.94390137749882 0.62500000000000 0.64556686831313 207.200 > 41 45 Pb 0.05609862250118 0.37500000000000 0.35443313168687 207.200 > 45 46 Pb 0.05609862250118 0.87500000000000 0.35443313168687 207.200 > 45 47 Pb 0.05609862250118 0.37500000000000 0.85443313168687 207.200 > 45 48 Pb 0.05609862250118 0.87500000000000 0.85443313168687 207.200 > 45 49 Br 0.37058874938653 0.37500000000000 0.03715371350782 79.904 > 49 50 Br 0.37058874938653 0.87500000000000 0.03715371350782 79.904 > 49 51 Br 0.37058874938653 0.37500000000000 0.53715371350782 79.904 > 49 52 Br 0.37058874938653 0.87500000000000 0.53715371350782 79.904 > 49 53 Br 0.62941125061347 0.12500000000000 0.46284628649218 79.904 > 53 54 Br 0.62941125061347 0.62500000000000 0.46284628649218 79.904 > 53 55 Br 0.62941125061347 0.12500000000000 0.96284628649218 79.904 > 53 56 Br 0.62941125061347 0.62500000000000 0.96284628649218 79.904 > 53 57 Br 0.12941125061347 0.12500000000000 0.28715371350782 79.904 > 57 58 Br 0.12941125061347 0.62500000000000 0.28715371350782 79.904 > 57 59 Br 0.12941125061347 0.12500000000000 0.78715371350782 79.904 > 57 60 Br 0.12941125061347 0.62500000000000 0.78715371350782 79.904 > 57 61 Br 0.87058874938653 0.37500000000000 0.21284628649218 79.904 > 61 62 Br 0.87058874938653 0.87500000000000 0.21284628649218 79.904 > 61 63 Br 0.87058874938653 0.37500000000000 0.71284628649218 79.904 > 61 64 Br 0.87058874938653 0.87500000000000 0.71284628649218 79.904 > 61 65 Br 0.80910404080508 0.37500000000000 0.40352396091843 79.904 > 65 66 Br 0.80910404080508 0.87500000000000 0.40352396091843 79.904 > 65 67 Br 0.80910404080508 0.37500000000000 0.90352396091843 79.904 > 65 68 Br 0.80910404080508 0.87500000000000 0.90352396091843 79.904 > 65 69 Br 0.19089595919492 0.12500000000000 0.09647603908157 79.904 > 69 70 Br 0.19089595919492 0.62500000000000 0.09647603908157 79.904 > 69 71 Br 0.19089595919492 0.12500000000000 0.59647603908157 79.904 > 69 72 Br 0.19089595919492 0.62500000000000 0.59647603908157 79.904 > 69 73 Br 0.69089595919492 0.12500000000000 0.15352396091843 79.904 > 73 74 Br 0.69089595919492 0.62500000000000 0.15352396091843 79.904 > 73 75 Br 0.69089595919492 0.12500000000000 0.65352396091843 79.904 > 73 76 Br 0.69089595919492 0.62500000000000 0.65352396091843 79.904 > 73 77 Br 0.30910404080508 0.37500000000000 0.34647603908157 79.904 > 77 78 Br 0.30910404080508 0.87500000000000 0.34647603908157 79.904 > 77 79 Br 0.30910404080508 0.37500000000000 0.84647603908157 79.904 > 77 80 Br 0.30910404080508 0.87500000000000 0.84647603908157 79.904 > 77 81 O 0.42332855537109 0.24809900829296 0.19376244782093 15.999 > 81 82 O 0.42332855537109 0.74809900829296 0.19376244782093 15.999 > 81 83 O 0.42332855537109 0.24809900829296 0.69376244782093 15.999 > 81 84 O 0.42332855537109 0.74809900829296 0.69376244782093 15.999 > 81 85 O 0.57667144462891 0.49809900829296 0.30623755217907 15.999 > 85 86 O 0.57667144462891 0.99809900829296 0.30623755217907 15.999 > 85 87 O 0.57667144462891 0.49809900829296 0.80623755217907 15.999 > 85 88 O 0.57667144462891 0.99809900829296 0.80623755217907 15.999 > 85 89 O 0.07667144462891 0.25190099170704 0.44376244782093 15.999 > 89 90 O 0.07667144462891 0.75190099170704 0.44376244782093 15.999 > 89 91 O 0.07667144462891 0.25190099170704 0.94376244782093 15.999 > 89 92 O 0.07667144462891 0.75190099170704 0.94376244782093 15.999 > 89 93 O 0.92332855537109 0.00190099170704 0.05623755217907 15.999 > 93 94 O 0.92332855537109 0.50190099170704 0.05623755217907 15.999 > 93 95 O 0.92332855537109 0.00190099170704 0.55623755217907 15.999 > 93 96 O 0.92332855537109 0.50190099170704 0.55623755217907 15.999 > 93 97 O 0.57667144462891 0.25190099170704 0.30623755217907 15.999 > 97 98 O 0.57667144462891 0.75190099170704 0.30623755217907 15.999 > 97 99 O 0.57667144462891 0.25190099170704 0.80623755217907 15.999 > 97 100 O 0.57667144462891 0.75190099170704 0.80623755217907 15.999 > 97 101 O 0.42332855537109 0.00190099170704 0.19376244782093 15.999 > 101 102 O 0.42332855537109 0.50190099170704 0.19376244782093 15.999 > 101 103 O 0.42332855537109 0.00190099170704 0.69376244782093 15.999 > 101 104 O 0.42332855537109 0.50190099170704 0.69376244782093 15.999 > 101 105 O 0.92332855537109 0.24809900829296 0.05623755217907 15.999 > 105 106 O 0.92332855537109 0.74809900829296 0.05623755217907 15.999 > 105 107 O 0.92332855537109 0.24809900829296 0.55623755217907 15.999 > 105 108 O 0.92332855537109 0.74809900829296 0.55623755217907 15.999 > 105 109 O 0.07667144462891 0.49809900829296 0.44376244782093 15.999 > 109 110 O 0.07667144462891 0.99809900829296 0.44376244782093 15.999 > 109 111 O 0.07667144462891 0.49809900829296 0.94376244782093 15.999 > 109 112 O 0.07667144462891 0.99809900829296 0.94376244782093 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0388774 0.0000000 0.0000000 0.0000000 5.7626941 0.0000000 0.0000000 0.0000000 5.7443616 -------------------------- Born effective charges -------------------------- 1 Pb 2.9402307 0.0000000 -0.1937413 0.0000000 3.7101158 0.0000000 -0.2305880 0.0000000 2.5493992 2 Pb 2.9402307 0.0000000 -0.1937413 0.0000000 3.7101158 0.0000000 -0.2305880 0.0000000 2.5493992 3 Pb 2.9402307 0.0000000 0.1937413 0.0000000 3.7101158 0.0000000 0.2305880 0.0000000 2.5493992 4 Pb 2.9402307 0.0000000 0.1937413 0.0000000 3.7101158 0.0000000 0.2305880 0.0000000 2.5493992 5 Pb 2.5453975 0.0000000 0.1534547 0.0000000 3.2784500 0.0000000 0.4027268 0.0000000 3.0865255 6 Pb 2.5453975 0.0000000 0.1534547 0.0000000 3.2784500 0.0000000 0.4027268 0.0000000 3.0865255 7 Pb 2.5453975 0.0000000 -0.1534547 0.0000000 3.2784500 0.0000000 -0.4027268 0.0000000 3.0865255 8 Pb 2.5453975 0.0000000 -0.1534547 0.0000000 3.2784500 0.0000000 -0.4027268 0.0000000 3.0865255 9 Pb 3.1546381 0.0000000 0.3529872 0.0000000 3.3619031 0.0000000 0.2321966 0.0000000 3.0453734 10 Pb 3.1546381 0.0000000 0.3529872 0.0000000 3.3619031 0.0000000 0.2321966 0.0000000 3.0453734 11 Pb 3.1546381 0.0000000 -0.3529872 0.0000000 3.3619031 0.0000000 -0.2321966 0.0000000 3.0453734 12 Pb 3.1546381 0.0000000 -0.3529872 0.0000000 3.3619031 0.0000000 -0.2321966 0.0000000 3.0453734 13 Br -1.3911976 0.0000000 0.1598343 0.0000000 -1.7851816 0.0000000 0.3052411 0.0000000 -2.1960104 14 Br -1.3911976 0.0000000 0.1598343 0.0000000 -1.7851816 0.0000000 0.3052411 0.0000000 -2.1960104 15 Br -1.3911976 0.0000000 -0.1598343 0.0000000 -1.7851816 0.0000000 -0.3052411 0.0000000 -2.1960104 16 Br -1.3911976 0.0000000 -0.1598343 0.0000000 -1.7851816 0.0000000 -0.3052411 0.0000000 -2.1960104 17 Br -2.8841108 0.0000000 0.0117541 0.0000000 -1.5872299 0.0000000 -0.0752562 0.0000000 -1.6323807 18 Br -2.8841108 0.0000000 0.0117541 0.0000000 -1.5872299 0.0000000 -0.0752562 0.0000000 -1.6323807 19 Br -2.8841108 0.0000000 -0.0117541 0.0000000 -1.5872299 0.0000000 0.0752562 0.0000000 -1.6323807 20 Br -2.8841108 0.0000000 -0.0117541 0.0000000 -1.5872299 0.0000000 0.0752562 0.0000000 -1.6323807 21 O -2.1824789 0.0637672 -0.2302297 0.4564448 -3.4890286 -0.1289718 -0.4401990 0.0565193 -2.4264535 22 O -2.1824789 -0.0637672 -0.2302297 -0.4564448 -3.4890286 0.1289718 -0.4401990 -0.0565193 -2.4264535 23 O -2.1824789 0.0637672 0.2302297 0.4564448 -3.4890286 0.1289718 0.4401990 -0.0565193 -2.4264535 24 O -2.1824789 -0.0637672 0.2302297 -0.4564448 -3.4890286 -0.1289718 0.4401990 0.0565193 -2.4264535 25 O -2.1824789 0.0637672 -0.2302297 0.4564448 -3.4890286 -0.1289718 -0.4401990 0.0565193 -2.4264535 26 O -2.1824789 -0.0637672 -0.2302297 -0.4564448 -3.4890286 0.1289718 -0.4401990 -0.0565193 -2.4264535 27 O -2.1824789 0.0637672 0.2302297 0.4564448 -3.4890286 0.1289718 0.4401990 -0.0565193 -2.4264535 28 O -2.1824789 -0.0637672 0.2302297 -0.4564448 -3.4890286 -0.1289718 0.4401990 0.0565193 -2.4264535 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, 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[ 65, 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[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (yzy) -0.00000002 (yzy) -0.00000002 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 09:41:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:41:58]------------------------- 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: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.173704600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.871130550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.797773670000000 Atomic positions (fractional): 1 Pb 0.07975990617546 0.75000000000000 0.07747567703484 207.200 2 Pb 0.92024009382454 0.25000000000000 0.92252432296516 207.200 3 Pb 0.42024009382454 0.25000000000000 0.57747567703484 207.200 4 Pb 0.57975990617546 0.75000000000000 0.42252432296516 207.200 5 Pb 0.28748595778931 0.75000000000000 0.36317407971873 207.200 6 Pb 0.71251404221069 0.25000000000000 0.63682592028127 207.200 7 Pb 0.21251404221069 0.25000000000000 0.86317407971873 207.200 8 Pb 0.78748595778931 0.75000000000000 0.13682592028127 207.200 9 Pb 0.55609862250118 0.75000000000000 0.79113373662626 207.200 10 Pb 0.44390137749882 0.25000000000000 0.20886626337374 207.200 11 Pb 0.94390137749882 0.25000000000000 0.29113373662626 207.200 12 Pb 0.05609862250118 0.75000000000000 0.70886626337374 207.200 13 Br 0.37058874938653 0.75000000000000 0.07430742701565 79.904 14 Br 0.62941125061347 0.25000000000000 0.92569257298435 79.904 15 Br 0.12941125061347 0.25000000000000 0.57430742701565 79.904 16 Br 0.87058874938653 0.75000000000000 0.42569257298435 79.904 17 Br 0.80910404080508 0.75000000000000 0.80704792183687 79.904 18 Br 0.19089595919492 0.25000000000000 0.19295207816313 79.904 19 Br 0.69089595919492 0.25000000000000 0.30704792183687 79.904 20 Br 0.30910404080508 0.75000000000000 0.69295207816313 79.904 21 O 0.42332855537109 0.49619801658592 0.38752489564185 15.999 22 O 0.57667144462891 0.99619801658592 0.61247510435815 15.999 23 O 0.07667144462891 0.50380198341408 0.88752489564185 15.999 24 O 0.92332855537109 0.00380198341408 0.11247510435815 15.999 25 O 0.57667144462891 0.50380198341408 0.61247510435815 15.999 26 O 0.42332855537109 0.00380198341408 0.38752489564185 15.999 27 O 0.92332855537109 0.49619801658592 0.11247510435815 15.999 28 O 0.07667144462891 0.99619801658592 0.88752489564185 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.173704600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.742261100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.595547340000000 Atomic positions (fractional): 1 Pb 0.07975990617546 0.37500000000000 0.03873783851742 207.200 > 1 2 Pb 0.07975990617546 0.87500000000000 0.03873783851742 207.200 > 1 3 Pb 0.07975990617546 0.37500000000000 0.53873783851742 207.200 > 1 4 Pb 0.07975990617546 0.87500000000000 0.53873783851742 207.200 > 1 5 Pb 0.92024009382454 0.12500000000000 0.46126216148258 207.200 > 5 6 Pb 0.92024009382454 0.62500000000000 0.46126216148258 207.200 > 5 7 Pb 0.92024009382454 0.12500000000000 0.96126216148258 207.200 > 5 8 Pb 0.92024009382454 0.62500000000000 0.96126216148258 207.200 > 5 9 Pb 0.42024009382454 0.12500000000000 0.28873783851742 207.200 > 9 10 Pb 0.42024009382454 0.62500000000000 0.28873783851742 207.200 > 9 11 Pb 0.42024009382454 0.12500000000000 0.78873783851742 207.200 > 9 12 Pb 0.42024009382454 0.62500000000000 0.78873783851742 207.200 > 9 13 Pb 0.57975990617546 0.37500000000000 0.21126216148258 207.200 > 13 14 Pb 0.57975990617546 0.87500000000000 0.21126216148258 207.200 > 13 15 Pb 0.57975990617546 0.37500000000000 0.71126216148258 207.200 > 13 16 Pb 0.57975990617546 0.87500000000000 0.71126216148258 207.200 > 13 17 Pb 0.28748595778931 0.37500000000000 0.18158703985937 207.200 > 17 18 Pb 0.28748595778931 0.87500000000000 0.18158703985937 207.200 > 17 19 Pb 0.28748595778931 0.37500000000000 0.68158703985936 207.200 > 17 20 Pb 0.28748595778931 0.87500000000000 0.68158703985936 207.200 > 17 21 Pb 0.71251404221069 0.12500000000000 0.31841296014064 207.200 > 21 22 Pb 0.71251404221069 0.62500000000000 0.31841296014064 207.200 > 21 23 Pb 0.71251404221069 0.12500000000000 0.81841296014064 207.200 > 21 24 Pb 0.71251404221069 0.62500000000000 0.81841296014064 207.200 > 21 25 Pb 0.21251404221069 0.12500000000000 0.43158703985936 207.200 > 25 26 Pb 0.21251404221069 0.62500000000000 0.43158703985936 207.200 > 25 27 Pb 0.21251404221069 0.12500000000000 0.93158703985936 207.200 > 25 28 Pb 0.21251404221069 0.62500000000000 0.93158703985936 207.200 > 25 29 Pb 0.78748595778931 0.37500000000000 0.06841296014063 207.200 > 29 30 Pb 0.78748595778931 0.87500000000000 0.06841296014063 207.200 > 29 31 Pb 0.78748595778931 0.37500000000000 0.56841296014064 207.200 > 29 32 Pb 0.78748595778931 0.87500000000000 0.56841296014064 207.200 > 29 33 Pb 0.55609862250118 0.37500000000000 0.39556686831313 207.200 > 33 34 Pb 0.55609862250118 0.87500000000000 0.39556686831313 207.200 > 33 35 Pb 0.55609862250118 0.37500000000000 0.89556686831313 207.200 > 33 36 Pb 0.55609862250118 0.87500000000000 0.89556686831313 207.200 > 33 37 Pb 0.44390137749882 0.12500000000000 0.10443313168687 207.200 > 37 38 Pb 0.44390137749882 0.62500000000000 0.10443313168687 207.200 > 37 39 Pb 0.44390137749882 0.12500000000000 0.60443313168687 207.200 > 37 40 Pb 0.44390137749882 0.62500000000000 0.60443313168687 207.200 > 37 41 Pb 0.94390137749882 0.12500000000000 0.14556686831313 207.200 > 41 42 Pb 0.94390137749882 0.62500000000000 0.14556686831313 207.200 > 41 43 Pb 0.94390137749882 0.12500000000000 0.64556686831313 207.200 > 41 44 Pb 0.94390137749882 0.62500000000000 0.64556686831313 207.200 > 41 45 Pb 0.05609862250118 0.37500000000000 0.35443313168687 207.200 > 45 46 Pb 0.05609862250118 0.87500000000000 0.35443313168687 207.200 > 45 47 Pb 0.05609862250118 0.37500000000000 0.85443313168687 207.200 > 45 48 Pb 0.05609862250118 0.87500000000000 0.85443313168687 207.200 > 45 49 Br 0.37058874938653 0.37500000000000 0.03715371350782 79.904 > 49 50 Br 0.37058874938653 0.87500000000000 0.03715371350782 79.904 > 49 51 Br 0.37058874938653 0.37500000000000 0.53715371350782 79.904 > 49 52 Br 0.37058874938653 0.87500000000000 0.53715371350782 79.904 > 49 53 Br 0.62941125061347 0.12500000000000 0.46284628649218 79.904 > 53 54 Br 0.62941125061347 0.62500000000000 0.46284628649218 79.904 > 53 55 Br 0.62941125061347 0.12500000000000 0.96284628649218 79.904 > 53 56 Br 0.62941125061347 0.62500000000000 0.96284628649218 79.904 > 53 57 Br 0.12941125061347 0.12500000000000 0.28715371350782 79.904 > 57 58 Br 0.12941125061347 0.62500000000000 0.28715371350782 79.904 > 57 59 Br 0.12941125061347 0.12500000000000 0.78715371350782 79.904 > 57 60 Br 0.12941125061347 0.62500000000000 0.78715371350782 79.904 > 57 61 Br 0.87058874938653 0.37500000000000 0.21284628649218 79.904 > 61 62 Br 0.87058874938653 0.87500000000000 0.21284628649218 79.904 > 61 63 Br 0.87058874938653 0.37500000000000 0.71284628649218 79.904 > 61 64 Br 0.87058874938653 0.87500000000000 0.71284628649218 79.904 > 61 65 Br 0.80910404080508 0.37500000000000 0.40352396091843 79.904 > 65 66 Br 0.80910404080508 0.87500000000000 0.40352396091843 79.904 > 65 67 Br 0.80910404080508 0.37500000000000 0.90352396091843 79.904 > 65 68 Br 0.80910404080508 0.87500000000000 0.90352396091843 79.904 > 65 69 Br 0.19089595919492 0.12500000000000 0.09647603908157 79.904 > 69 70 Br 0.19089595919492 0.62500000000000 0.09647603908157 79.904 > 69 71 Br 0.19089595919492 0.12500000000000 0.59647603908157 79.904 > 69 72 Br 0.19089595919492 0.62500000000000 0.59647603908157 79.904 > 69 73 Br 0.69089595919492 0.12500000000000 0.15352396091843 79.904 > 73 74 Br 0.69089595919492 0.62500000000000 0.15352396091843 79.904 > 73 75 Br 0.69089595919492 0.12500000000000 0.65352396091843 79.904 > 73 76 Br 0.69089595919492 0.62500000000000 0.65352396091843 79.904 > 73 77 Br 0.30910404080508 0.37500000000000 0.34647603908157 79.904 > 77 78 Br 0.30910404080508 0.87500000000000 0.34647603908157 79.904 > 77 79 Br 0.30910404080508 0.37500000000000 0.84647603908157 79.904 > 77 80 Br 0.30910404080508 0.87500000000000 0.84647603908157 79.904 > 77 81 O 0.42332855537109 0.24809900829296 0.19376244782093 15.999 > 81 82 O 0.42332855537109 0.74809900829296 0.19376244782093 15.999 > 81 83 O 0.42332855537109 0.24809900829296 0.69376244782093 15.999 > 81 84 O 0.42332855537109 0.74809900829296 0.69376244782093 15.999 > 81 85 O 0.57667144462891 0.49809900829296 0.30623755217907 15.999 > 85 86 O 0.57667144462891 0.99809900829296 0.30623755217907 15.999 > 85 87 O 0.57667144462891 0.49809900829296 0.80623755217907 15.999 > 85 88 O 0.57667144462891 0.99809900829296 0.80623755217907 15.999 > 85 89 O 0.07667144462891 0.25190099170704 0.44376244782093 15.999 > 89 90 O 0.07667144462891 0.75190099170704 0.44376244782093 15.999 > 89 91 O 0.07667144462891 0.25190099170704 0.94376244782093 15.999 > 89 92 O 0.07667144462891 0.75190099170704 0.94376244782093 15.999 > 89 93 O 0.92332855537109 0.00190099170704 0.05623755217907 15.999 > 93 94 O 0.92332855537109 0.50190099170704 0.05623755217907 15.999 > 93 95 O 0.92332855537109 0.00190099170704 0.55623755217907 15.999 > 93 96 O 0.92332855537109 0.50190099170704 0.55623755217907 15.999 > 93 97 O 0.57667144462891 0.25190099170704 0.30623755217907 15.999 > 97 98 O 0.57667144462891 0.75190099170704 0.30623755217907 15.999 > 97 99 O 0.57667144462891 0.25190099170704 0.80623755217907 15.999 > 97 100 O 0.57667144462891 0.75190099170704 0.80623755217907 15.999 > 97 101 O 0.42332855537109 0.00190099170704 0.19376244782093 15.999 > 101 102 O 0.42332855537109 0.50190099170704 0.19376244782093 15.999 > 101 103 O 0.42332855537109 0.00190099170704 0.69376244782093 15.999 > 101 104 O 0.42332855537109 0.50190099170704 0.69376244782093 15.999 > 101 105 O 0.92332855537109 0.24809900829296 0.05623755217907 15.999 > 105 106 O 0.92332855537109 0.74809900829296 0.05623755217907 15.999 > 105 107 O 0.92332855537109 0.24809900829296 0.55623755217907 15.999 > 105 108 O 0.92332855537109 0.74809900829296 0.55623755217907 15.999 > 105 109 O 0.07667144462891 0.49809900829296 0.44376244782093 15.999 > 109 110 O 0.07667144462891 0.99809900829296 0.44376244782093 15.999 > 109 111 O 0.07667144462891 0.49809900829296 0.94376244782093 15.999 > 109 112 O 0.07667144462891 0.99809900829296 0.94376244782093 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0388774 0.0000000 0.0000000 0.0000000 5.7626941 0.0000000 0.0000000 0.0000000 5.7443616 -------------------------- Born effective charges -------------------------- 1 Pb 2.9402307 0.0000000 -0.1937413 0.0000000 3.7101158 0.0000000 -0.2305880 0.0000000 2.5493992 2 Pb 2.9402307 0.0000000 -0.1937413 0.0000000 3.7101158 0.0000000 -0.2305880 0.0000000 2.5493992 3 Pb 2.9402307 0.0000000 0.1937413 0.0000000 3.7101158 0.0000000 0.2305880 0.0000000 2.5493992 4 Pb 2.9402307 0.0000000 0.1937413 0.0000000 3.7101158 0.0000000 0.2305880 0.0000000 2.5493992 5 Pb 2.5453975 0.0000000 0.1534547 0.0000000 3.2784500 0.0000000 0.4027268 0.0000000 3.0865255 6 Pb 2.5453975 0.0000000 0.1534547 0.0000000 3.2784500 0.0000000 0.4027268 0.0000000 3.0865255 7 Pb 2.5453975 0.0000000 -0.1534547 0.0000000 3.2784500 0.0000000 -0.4027268 0.0000000 3.0865255 8 Pb 2.5453975 0.0000000 -0.1534547 0.0000000 3.2784500 0.0000000 -0.4027268 0.0000000 3.0865255 9 Pb 3.1546381 0.0000000 0.3529872 0.0000000 3.3619031 0.0000000 0.2321966 0.0000000 3.0453734 10 Pb 3.1546381 0.0000000 0.3529872 0.0000000 3.3619031 0.0000000 0.2321966 0.0000000 3.0453734 11 Pb 3.1546381 0.0000000 -0.3529872 0.0000000 3.3619031 0.0000000 -0.2321966 0.0000000 3.0453734 12 Pb 3.1546381 0.0000000 -0.3529872 0.0000000 3.3619031 0.0000000 -0.2321966 0.0000000 3.0453734 13 Br -1.3911976 0.0000000 0.1598343 0.0000000 -1.7851816 0.0000000 0.3052411 0.0000000 -2.1960104 14 Br -1.3911976 0.0000000 0.1598343 0.0000000 -1.7851816 0.0000000 0.3052411 0.0000000 -2.1960104 15 Br -1.3911976 0.0000000 -0.1598343 0.0000000 -1.7851816 0.0000000 -0.3052411 0.0000000 -2.1960104 16 Br -1.3911976 0.0000000 -0.1598343 0.0000000 -1.7851816 0.0000000 -0.3052411 0.0000000 -2.1960104 17 Br -2.8841108 0.0000000 0.0117541 0.0000000 -1.5872299 0.0000000 -0.0752562 0.0000000 -1.6323807 18 Br -2.8841108 0.0000000 0.0117541 0.0000000 -1.5872299 0.0000000 -0.0752562 0.0000000 -1.6323807 19 Br -2.8841108 0.0000000 -0.0117541 0.0000000 -1.5872299 0.0000000 0.0752562 0.0000000 -1.6323807 20 Br -2.8841108 0.0000000 -0.0117541 0.0000000 -1.5872299 0.0000000 0.0752562 0.0000000 -1.6323807 21 O -2.1824789 0.0637672 -0.2302297 0.4564448 -3.4890286 -0.1289718 -0.4401990 0.0565193 -2.4264535 22 O -2.1824789 -0.0637672 -0.2302297 -0.4564448 -3.4890286 0.1289718 -0.4401990 -0.0565193 -2.4264535 23 O -2.1824789 0.0637672 0.2302297 0.4564448 -3.4890286 0.1289718 0.4401990 -0.0565193 -2.4264535 24 O -2.1824789 -0.0637672 0.2302297 -0.4564448 -3.4890286 -0.1289718 0.4401990 0.0565193 -2.4264535 25 O -2.1824789 0.0637672 -0.2302297 0.4564448 -3.4890286 -0.1289718 -0.4401990 0.0565193 -2.4264535 26 O -2.1824789 -0.0637672 -0.2302297 -0.4564448 -3.4890286 0.1289718 -0.4401990 -0.0565193 -2.4264535 27 O -2.1824789 0.0637672 0.2302297 0.4564448 -3.4890286 0.1289718 0.4401990 -0.0565193 -2.4264535 28 O -2.1824789 -0.0637672 0.2302297 -0.4564448 -3.4890286 -0.1289718 0.4401990 0.0565193 -2.4264535 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yzy) -0.00000002 (yzy) -0.00000002 (yyz) 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 ... [ 4 9 5 ] 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: 0.47, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.656 ( 0.000 0.000 0.000) 0.000 0.710 ( 0.000 0.000 0.000) 0.000 0.746 ( 0.000 0.000 0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.243 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.394 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.325 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 6.332 ( 0.000 0.000 0.000) 0.000 6.345 ( 0.000 0.000 0.000) 0.000 8.225 ( 0.000 0.000 0.000) 0.000 8.239 ( 0.000 0.000 0.000) 0.000 8.557 ( 0.000 0.000 0.000) 0.000 8.562 ( 0.000 0.000 0.000) 0.000 9.059 ( 0.000 0.000 0.000) 0.000 9.087 ( 0.000 0.000 0.000) 0.000 9.918 ( 0.000 0.000 0.000) 0.000 10.204 ( 0.000 0.000 0.000) 0.000 10.212 ( 0.000 0.000 0.000) 0.000 10.488 ( 0.000 0.000 0.000) 0.000 10.587 ( 0.000 0.000 0.000) 0.000 10.611 ( 0.000 0.000 0.000) 0.000 10.936 ( 0.000 0.000 0.000) 0.000 10.959 ( 0.000 0.000 0.000) 0.000 11.910 ( 0.000 0.000 0.000) 0.000 11.958 ( 0.000 0.000 0.000) 0.000 12.314 ( 0.000 0.000 0.000) 0.000 12.618 ( 0.000 0.000 0.000) 0.000 13.649 ( 0.000 0.000 0.000) 0.000 13.962 ( 0.000 0.000 0.000) 0.000 14.127 ( 0.000 0.000 0.000) 0.000 14.330 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 10.789 0.000 0.000) 10.789 0.241 ( 11.497 0.000 0.000) 11.497 0.443 ( 19.412 0.000 0.000) 19.412 0.593 ( -5.778 0.000 0.000) 5.778 0.650 ( -6.433 0.000 0.000) 6.433 0.786 ( 4.255 0.000 0.000) 4.255 0.884 ( -2.030 0.000 0.000) 2.030 0.909 ( 1.207 0.000 0.000) 1.207 0.974 ( -1.242 0.000 0.000) 1.242 1.112 ( -11.007 0.000 0.000) 11.007 1.288 ( 0.165 0.000 0.000) 0.165 1.383 ( -1.296 0.000 0.000) 1.296 1.393 ( 5.183 0.000 0.000) 5.183 1.513 ( 0.225 0.000 0.000) 0.225 1.627 ( 3.106 0.000 0.000) 3.106 1.693 ( 5.745 0.000 0.000) 5.745 1.735 ( 0.036 0.000 0.000) 0.036 1.770 ( 1.338 0.000 0.000) 1.338 1.777 ( -0.916 0.000 0.000) 0.916 1.799 ( -4.289 0.000 0.000) 4.289 1.805 ( 0.936 0.000 0.000) 0.936 1.814 ( 0.843 0.000 0.000) 0.843 1.840 ( -1.434 0.000 0.000) 1.434 1.957 ( 2.884 0.000 0.000) 2.884 2.021 ( 0.642 0.000 0.000) 0.642 2.032 ( 3.068 0.000 0.000) 3.068 2.035 ( -0.901 0.000 0.000) 0.901 2.051 ( -0.513 0.000 0.000) 0.513 2.052 ( -8.185 0.000 0.000) 8.185 2.056 ( 1.458 0.000 0.000) 1.458 2.080 ( -0.322 0.000 0.000) 0.322 2.185 ( -2.971 0.000 0.000) 2.971 2.296 ( 1.688 0.000 0.000) 1.688 2.314 ( 1.382 0.000 0.000) 1.382 2.414 ( 0.728 0.000 0.000) 0.728 2.470 ( -1.334 0.000 0.000) 1.334 2.505 ( 1.153 0.000 0.000) 1.153 2.577 ( 0.576 0.000 0.000) 0.576 2.595 ( 7.643 0.000 0.000) 7.643 2.608 ( -0.587 0.000 0.000) 0.587 2.608 ( 0.631 0.000 0.000) 0.631 2.615 ( -3.539 0.000 0.000) 3.539 2.640 ( -0.595 0.000 0.000) 0.595 2.788 ( 0.101 0.000 0.000) 0.101 2.792 ( -0.053 0.000 0.000) 0.053 2.907 ( -2.926 0.000 0.000) 2.926 2.972 ( 3.704 0.000 0.000) 3.704 3.072 ( 0.474 0.000 0.000) 0.474 3.144 ( -0.362 0.000 0.000) 0.362 3.216 ( 2.261 0.000 0.000) 2.261 3.298 ( -6.698 0.000 0.000) 6.698 3.316 ( -1.139 0.000 0.000) 1.139 3.512 ( -0.291 0.000 0.000) 0.291 3.514 ( -0.608 0.000 0.000) 0.608 3.615 ( 0.165 0.000 0.000) 0.165 3.625 ( -0.206 0.000 0.000) 0.206 3.981 ( 0.743 0.000 0.000) 0.743 4.019 ( -0.835 0.000 0.000) 0.835 4.067 ( 0.615 0.000 0.000) 0.615 4.089 ( -0.294 0.000 0.000) 0.294 6.334 ( 0.168 0.000 0.000) 0.168 6.343 ( -0.160 0.000 0.000) 0.160 8.227 ( 0.179 0.000 0.000) 0.179 8.237 ( -0.184 0.000 0.000) 0.184 8.555 ( -0.166 0.000 0.000) 0.166 8.558 ( -0.311 0.000 0.000) 0.311 9.063 ( 0.373 0.000 0.000) 0.373 9.083 ( -0.378 0.000 0.000) 0.378 10.206 ( 0.115 0.000 0.000) 0.115 10.211 ( -0.106 0.000 0.000) 0.106 10.532 ( 4.097 0.000 0.000) 4.097 10.591 ( 0.306 0.000 0.000) 0.306 10.607 ( -0.329 0.000 0.000) 0.329 10.765 ( -4.950 0.000 0.000) 4.950 10.939 ( 0.321 0.000 0.000) 0.321 10.956 ( -0.304 0.000 0.000) 0.304 11.942 ( 3.033 0.000 0.000) 3.033 12.117 ( -4.356 0.000 0.000) 4.356 12.387 ( 5.430 0.000 0.000) 5.430 12.586 ( -3.059 0.000 0.000) 3.059 13.685 ( 3.367 0.000 0.000) 3.367 13.894 ( -5.218 0.000 0.000) 5.218 14.203 ( 5.996 0.000 0.000) 5.996 14.450 ( -4.093 0.000 0.000) 4.093 ======================= Grid point 2 (3/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( -9.201 0.000 0.000) 9.201 0.436 ( 9.201 0.000 0.000) 9.201 0.465 ( -10.083 0.000 0.000) 10.083 0.465 ( 10.083 0.000 0.000) 10.083 0.790 ( -11.433 0.000 0.000) 11.433 0.790 ( 11.433 0.000 0.000) 11.433 0.882 ( -6.838 0.000 0.000) 6.838 0.882 ( 6.838 0.000 0.000) 6.838 0.942 ( -1.771 0.000 0.000) 1.771 0.942 ( 1.771 0.000 0.000) 1.771 1.332 ( -3.305 0.000 0.000) 3.305 1.332 ( 3.305 0.000 0.000) 3.305 1.485 ( -3.072 0.000 0.000) 3.072 1.485 ( 3.072 0.000 0.000) 3.072 1.707 ( -4.423 0.000 0.000) 4.423 1.707 ( 4.423 0.000 0.000) 4.423 1.751 ( -1.409 0.000 0.000) 1.409 1.751 ( 1.409 0.000 0.000) 1.409 1.804 ( -1.860 0.000 0.000) 1.860 1.804 ( 1.860 0.000 0.000) 1.860 1.813 ( -1.179 0.000 0.000) 1.179 1.813 ( 1.179 0.000 0.000) 1.179 1.863 ( -8.023 0.000 0.000) 8.023 1.863 ( 8.023 0.000 0.000) 8.023 2.006 ( -1.902 0.000 0.000) 1.902 2.006 ( 1.902 0.000 0.000) 1.902 2.037 ( -0.783 0.000 0.000) 0.783 2.037 ( 0.783 0.000 0.000) 0.783 2.077 ( -0.462 0.000 0.000) 0.462 2.077 ( 0.462 0.000 0.000) 0.462 2.105 ( -4.039 0.000 0.000) 4.039 2.105 ( 4.039 0.000 0.000) 4.039 2.327 ( -0.605 0.000 0.000) 0.605 2.327 ( 0.605 0.000 0.000) 0.605 2.436 ( -1.602 0.000 0.000) 1.602 2.436 ( 1.602 0.000 0.000) 1.602 2.544 ( -2.835 0.000 0.000) 2.835 2.544 ( 2.835 0.000 0.000) 2.835 2.592 ( -0.824 0.000 0.000) 0.824 2.592 ( 0.824 0.000 0.000) 0.824 2.624 ( -0.861 0.000 0.000) 0.861 2.624 ( 0.861 0.000 0.000) 0.861 2.786 ( -8.944 0.000 0.000) 8.944 2.786 ( 8.944 0.000 0.000) 8.944 2.790 ( -0.108 0.000 0.000) 0.108 2.790 ( 0.108 0.000 0.000) 0.108 3.046 ( -2.972 0.000 0.000) 2.972 3.046 ( 2.972 0.000 0.000) 2.972 3.175 ( -3.980 0.000 0.000) 3.980 3.175 ( 3.980 0.000 0.000) 3.980 3.275 ( -2.886 0.000 0.000) 2.886 3.275 ( 2.886 0.000 0.000) 2.886 3.505 ( -0.019 0.000 0.000) 0.019 3.505 ( 0.019 0.000 0.000) 0.019 3.620 ( -0.263 0.000 0.000) 0.263 3.620 ( 0.263 0.000 0.000) 0.263 3.999 ( -0.984 0.000 0.000) 0.984 3.999 ( 0.984 0.000 0.000) 0.984 4.080 ( -0.552 0.000 0.000) 0.552 4.080 ( 0.552 0.000 0.000) 0.552 6.339 ( -0.232 0.000 0.000) 0.232 6.339 ( 0.232 0.000 0.000) 0.232 8.232 ( -0.257 0.000 0.000) 0.257 8.232 ( 0.257 0.000 0.000) 0.257 8.553 ( -0.066 0.000 0.000) 0.066 8.553 ( 0.066 0.000 0.000) 0.066 9.073 ( -0.531 0.000 0.000) 0.531 9.073 ( 0.531 0.000 0.000) 0.531 10.208 ( -0.157 0.000 0.000) 0.157 10.208 ( 0.157 0.000 0.000) 0.157 10.599 ( -0.448 0.000 0.000) 0.448 10.599 ( 0.448 0.000 0.000) 0.448 10.643 ( -6.283 0.000 0.000) 6.283 10.643 ( 6.283 0.000 0.000) 6.283 10.948 ( -0.440 0.000 0.000) 0.440 10.948 ( 0.440 0.000 0.000) 0.440 12.023 ( -4.513 0.000 0.000) 4.513 12.023 ( 4.513 0.000 0.000) 4.513 12.500 ( -5.114 0.000 0.000) 5.114 12.500 ( 5.114 0.000 0.000) 5.114 13.779 ( -5.507 0.000 0.000) 5.507 13.779 ( 5.507 0.000 0.000) 5.507 14.337 ( -6.476 0.000 0.000) 6.476 14.337 ( 6.476 0.000 0.000) 6.476 ======================= Grid point 5 (4/45) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.166 ( 0.000 9.907 0.000) 9.907 0.248 ( 0.000 12.986 0.000) 12.986 0.568 ( 0.000 28.299 0.000) 28.299 0.695 ( 0.000 -1.243 0.000) 1.243 0.757 ( 0.000 4.983 0.000) 4.983 0.819 ( 0.000 14.148 0.000) 14.148 0.960 ( 0.000 6.055 0.000) 6.055 1.040 ( 0.000 10.899 0.000) 10.899 1.042 ( 0.000 4.266 0.000) 4.266 1.213 ( 0.000 -2.267 0.000) 2.267 1.300 ( 0.000 -0.834 0.000) 0.834 1.320 ( 0.000 0.528 0.000) 0.528 1.417 ( 0.000 2.600 0.000) 2.600 1.480 ( 0.000 -1.408 0.000) 1.408 1.598 ( 0.000 -2.461 0.000) 2.461 1.614 ( 0.000 0.997 0.000) 0.997 1.628 ( 0.000 -1.228 0.000) 1.228 1.710 ( 0.000 -3.136 0.000) 3.136 1.737 ( 0.000 -4.209 0.000) 4.209 1.752 ( 0.000 -1.605 0.000) 1.605 1.794 ( 0.000 1.390 0.000) 1.390 1.862 ( 0.000 -2.565 0.000) 2.565 1.878 ( 0.000 -0.133 0.000) 0.133 1.941 ( 0.000 1.918 0.000) 1.918 1.983 ( 0.000 -2.536 0.000) 2.536 1.999 ( 0.000 -3.748 0.000) 3.748 2.049 ( 0.000 2.909 0.000) 2.909 2.064 ( 0.000 2.273 0.000) 2.273 2.117 ( 0.000 3.012 0.000) 3.012 2.214 ( 0.000 -3.409 0.000) 3.409 2.279 ( 0.000 0.261 0.000) 0.261 2.279 ( 0.000 8.292 0.000) 8.292 2.291 ( 0.000 0.163 0.000) 0.163 2.301 ( 0.000 -9.344 0.000) 9.344 2.341 ( 0.000 -4.466 0.000) 4.466 2.416 ( 0.000 -3.090 0.000) 3.090 2.479 ( 0.000 -2.824 0.000) 2.824 2.479 ( 0.000 0.115 0.000) 0.115 2.527 ( 0.000 1.607 0.000) 1.607 2.552 ( 0.000 -5.707 0.000) 5.707 2.592 ( 0.000 1.857 0.000) 1.857 2.623 ( 0.000 -2.511 0.000) 2.511 2.631 ( 0.000 -0.650 0.000) 0.650 2.822 ( 0.000 1.254 0.000) 1.254 2.871 ( 0.000 -5.303 0.000) 5.303 2.916 ( 0.000 8.614 0.000) 8.614 2.927 ( 0.000 9.758 0.000) 9.758 2.938 ( 0.000 0.668 0.000) 0.668 3.061 ( 0.000 -5.350 0.000) 5.350 3.128 ( 0.000 -2.613 0.000) 2.613 3.162 ( 0.000 1.208 0.000) 1.208 3.311 ( 0.000 -1.491 0.000) 1.491 3.386 ( 0.000 0.096 0.000) 0.096 3.516 ( 0.000 1.438 0.000) 1.438 3.657 ( 0.000 2.704 0.000) 2.704 3.677 ( 0.000 5.334 0.000) 5.334 3.949 ( 0.000 -2.231 0.000) 2.231 4.018 ( 0.000 -1.135 0.000) 1.135 4.021 ( 0.000 -2.824 0.000) 2.824 4.065 ( 0.000 -2.717 0.000) 2.717 6.595 ( 0.000 25.404 0.000) 25.404 7.326 ( 0.000 13.279 0.000) 13.279 8.296 ( 0.000 6.706 0.000) 6.706 8.309 ( 0.000 6.756 0.000) 6.756 8.564 ( 0.000 0.210 0.000) 0.210 8.564 ( 0.000 0.727 0.000) 0.727 9.101 ( 0.000 4.514 0.000) 4.514 9.127 ( 0.000 4.186 0.000) 4.186 9.822 ( 0.000 -8.804 0.000) 8.804 10.228 ( 0.000 0.230 0.000) 0.230 10.282 ( 0.000 5.881 0.000) 5.881 10.438 ( 0.000 -3.644 0.000) 3.644 10.819 ( 0.000 20.984 0.000) 20.984 10.958 ( 0.000 2.286 0.000) 2.286 11.045 ( 0.000 8.786 0.000) 8.786 11.894 ( 0.000 -0.611 0.000) 0.611 11.905 ( 0.000 -4.989 0.000) 4.989 12.277 ( 0.000 -3.781 0.000) 3.781 12.545 ( 0.000 -7.650 0.000) 7.650 13.273 ( 0.000 1.906 0.000) 1.906 13.599 ( 0.000 -5.350 0.000) 5.350 13.893 ( 0.000 -7.148 0.000) 7.148 14.069 ( 0.000 -6.054 0.000) 6.054 14.281 ( 0.000 -5.102 0.000) 5.102 ======================= Grid point 6 (5/45) ======================= q-point: ( 0.25 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 8.978 5.240 0.000) 10.396 0.396 ( 9.430 9.938 0.000) 13.699 0.627 ( -5.496 0.163 0.000) 5.499 0.681 ( 9.940 20.770 0.000) 23.026 0.747 ( -6.415 12.639 0.000) 14.174 0.820 ( 4.304 4.549 0.000) 6.262 0.938 ( -1.882 5.383 0.000) 5.703 1.030 ( -0.396 10.080 0.000) 10.088 1.033 ( -1.428 4.562 0.000) 4.781 1.127 ( -7.078 3.171 0.000) 7.756 1.289 ( 0.574 0.303 0.000) 0.649 1.390 ( 5.043 -0.164 0.000) 5.046 1.394 ( -2.022 1.476 0.000) 2.504 1.496 ( 0.549 -1.405 0.000) 1.509 1.634 ( 3.305 -4.513 0.000) 5.594 1.641 ( 2.372 0.161 0.000) 2.377 1.680 ( 2.466 -3.391 0.000) 4.193 1.727 ( 1.800 -3.194 0.000) 3.666 1.742 ( -0.265 -3.270 0.000) 3.281 1.747 ( -0.088 -2.802 0.000) 2.804 1.815 ( 2.019 2.154 0.000) 2.952 1.839 ( -2.266 2.740 0.000) 3.556 1.892 ( 2.186 -4.156 0.000) 4.696 1.935 ( -1.605 2.137 0.000) 2.673 1.960 ( -2.658 -2.575 0.000) 3.701 1.982 ( -1.631 -3.826 0.000) 4.160 2.053 ( 0.800 2.525 0.000) 2.649 2.098 ( -1.940 2.527 0.000) 3.186 2.100 ( 1.943 3.753 0.000) 4.226 2.146 ( -3.818 5.417 0.000) 6.627 2.175 ( -2.757 3.350 0.000) 4.338 2.258 ( -3.151 4.582 0.000) 5.561 2.282 ( 0.609 -2.091 0.000) 2.178 2.299 ( 1.346 0.124 0.000) 1.351 2.327 ( 0.362 -7.014 0.000) 7.023 2.403 ( -1.283 -3.463 0.000) 3.693 2.438 ( 0.790 -3.999 0.000) 4.077 2.527 ( -2.334 -5.357 0.000) 5.844 2.568 ( 1.475 -1.197 0.000) 1.900 2.594 ( 4.275 0.152 0.000) 4.278 2.611 ( 4.245 0.439 0.000) 4.267 2.618 ( -0.966 -0.559 0.000) 1.116 2.620 ( -0.271 -2.045 0.000) 2.063 2.893 ( 0.482 1.461 0.000) 1.539 2.906 ( -0.437 8.548 0.000) 8.559 2.916 ( -1.981 2.669 0.000) 3.324 2.926 ( 1.544 -0.518 0.000) 1.629 3.024 ( -0.242 -6.881 0.000) 6.885 3.126 ( 0.782 -0.949 0.000) 1.229 3.187 ( 13.954 -13.903 0.000) 19.698 3.205 ( 3.533 0.695 0.000) 3.600 3.287 ( -4.437 -1.816 0.000) 4.794 3.313 ( -3.534 0.121 0.000) 3.536 3.494 ( -2.753 -0.435 0.000) 2.787 3.660 ( 0.291 3.179 0.000) 3.192 3.675 ( -0.270 5.034 0.000) 5.041 3.958 ( 0.863 -2.090 0.000) 2.261 4.004 ( -1.016 -1.459 0.000) 1.778 4.033 ( 0.800 -2.802 0.000) 2.914 4.061 ( -0.375 -2.772 0.000) 2.797 6.618 ( 2.385 26.890 0.000) 26.995 6.961 ( -19.329 35.358 0.000) 40.296 8.299 ( 0.285 6.800 0.000) 6.806 8.312 ( -0.074 6.925 0.000) 6.925 8.560 ( -0.245 0.608 0.000) 0.656 8.560 ( -0.242 0.293 0.000) 0.380 9.105 ( 0.329 4.459 0.000) 4.471 9.123 ( -0.360 4.234 0.000) 4.249 10.058 ( 13.018 -16.984 0.000) 21.399 10.224 ( -0.435 -0.451 0.000) 0.627 10.302 ( 2.386 4.088 0.000) 4.733 10.439 ( -0.562 -4.940 0.000) 4.972 10.876 ( 6.127 23.797 0.000) 24.573 10.973 ( 1.454 3.377 0.000) 3.676 11.030 ( -1.370 8.213 0.000) 8.326 11.636 ( -26.866 22.336 0.000) 34.938 11.929 ( 3.362 -0.353 0.000) 3.380 12.335 ( -19.268 18.165 0.000) 26.481 12.341 ( -7.434 4.603 0.000) 8.744 12.516 ( -2.665 -7.197 0.000) 7.674 13.633 ( 3.269 -5.483 0.000) 6.383 13.833 ( -4.803 -6.429 0.000) 8.025 14.138 ( 5.487 -6.821 0.000) 8.754 14.348 ( -1.488 -9.091 0.000) 9.212 ======================= Grid point 7 (6/45) ======================= q-point: (-0.50 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -8.556 2.114 0.000) 8.813 0.474 ( 8.556 2.114 0.000) 8.813 0.584 ( -8.684 10.524 0.000) 13.645 0.584 ( 8.684 10.524 0.000) 13.645 0.893 ( -2.608 4.518 0.000) 5.216 0.893 ( 2.608 4.518 0.000) 5.216 0.907 ( -10.506 9.598 0.000) 14.230 0.907 ( 10.506 9.598 0.000) 14.230 1.037 ( -1.252 8.769 0.000) 8.858 1.037 ( 1.252 8.769 0.000) 8.858 1.336 ( -3.294 0.561 0.000) 3.342 1.336 ( 3.294 0.561 0.000) 3.342 1.477 ( -2.686 -0.679 0.000) 2.770 1.477 ( 2.686 -0.679 0.000) 2.770 1.684 ( -0.375 -3.605 0.000) 3.624 1.684 ( 0.375 -3.605 0.000) 3.624 1.716 ( -1.489 -3.234 0.000) 3.561 1.716 ( 1.489 -3.234 0.000) 3.561 1.751 ( -0.151 -2.692 0.000) 2.696 1.751 ( 0.151 -2.692 0.000) 2.696 1.843 ( -2.290 3.038 0.000) 3.804 1.843 ( 2.290 3.038 0.000) 3.804 1.891 ( -0.457 1.142 0.000) 1.230 1.891 ( 0.457 1.142 0.000) 1.230 1.941 ( -2.261 -4.153 0.000) 4.729 1.941 ( 2.261 -4.153 0.000) 4.729 2.063 ( -0.815 2.652 0.000) 2.774 2.063 ( 0.815 2.652 0.000) 2.774 2.133 ( -1.701 3.818 0.000) 4.180 2.133 ( 1.701 3.818 0.000) 4.180 2.177 ( -3.946 4.769 0.000) 6.189 2.177 ( 3.946 4.769 0.000) 6.189 2.299 ( -0.785 -4.229 0.000) 4.301 2.299 ( 0.785 -4.229 0.000) 4.301 2.364 ( -2.397 -3.482 0.000) 4.228 2.364 ( 2.397 -3.482 0.000) 4.228 2.473 ( -2.448 -4.684 0.000) 5.285 2.473 ( 2.448 -4.684 0.000) 5.285 2.595 ( -1.199 -0.504 0.000) 1.301 2.595 ( 1.199 -0.504 0.000) 1.301 2.613 ( -0.463 -1.416 0.000) 1.490 2.613 ( 0.463 -1.416 0.000) 1.490 2.797 ( -8.821 1.105 0.000) 8.890 2.797 ( 8.821 1.105 0.000) 8.890 2.899 ( -0.043 8.265 0.000) 8.266 2.899 ( 0.043 8.265 0.000) 8.266 2.983 ( -2.858 -6.267 0.000) 6.888 2.983 ( 2.858 -6.267 0.000) 6.888 3.170 ( -4.086 -0.633 0.000) 4.135 3.170 ( 4.086 -0.633 0.000) 4.135 3.268 ( -2.562 -1.405 0.000) 2.922 3.268 ( 2.562 -1.405 0.000) 2.922 3.396 ( -6.814 -6.189 0.000) 9.205 3.396 ( 6.814 -6.189 0.000) 9.205 3.667 ( -0.409 4.200 0.000) 4.220 3.667 ( 0.409 4.200 0.000) 4.220 3.980 ( -1.199 -1.736 0.000) 2.110 3.980 ( 1.199 -1.736 0.000) 2.110 4.050 ( -0.735 -2.901 0.000) 2.992 4.050 ( 0.735 -2.901 0.000) 2.992 6.707 ( -7.018 31.672 0.000) 32.441 6.707 ( 7.018 31.672 0.000) 32.441 8.306 ( -0.363 6.974 0.000) 6.983 8.306 ( 0.363 6.974 0.000) 6.983 8.557 ( -0.010 0.443 0.000) 0.443 8.557 ( 0.010 0.443 0.000) 0.443 9.114 ( -0.477 4.335 0.000) 4.361 9.114 ( 0.477 4.335 0.000) 4.361 10.201 ( -2.421 -5.002 0.000) 5.557 10.201 ( 2.421 -5.002 0.000) 5.557 10.387 ( -4.512 -4.938 0.000) 6.689 10.387 ( 4.512 -4.938 0.000) 6.689 10.994 ( -2.205 7.912 0.000) 8.213 10.994 ( 2.205 7.912 0.000) 8.213 11.130 ( -17.813 29.141 0.000) 34.154 11.130 ( 17.813 29.141 0.000) 34.154 12.034 ( -7.239 2.726 0.000) 7.736 12.034 ( 7.239 2.726 0.000) 7.736 12.440 ( -4.564 -6.104 0.000) 7.622 12.440 ( 4.564 -6.104 0.000) 7.622 13.724 ( -5.283 -5.798 0.000) 7.844 13.724 ( 5.283 -5.798 0.000) 7.844 14.261 ( -5.862 -7.684 0.000) 9.664 14.261 ( 5.862 -7.684 0.000) 9.664 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 0.000 12.280 0.000) 12.280 0.484 ( 0.000 11.689 0.000) 11.689 0.746 ( 0.000 6.590 0.000) 6.590 0.873 ( 0.000 7.978 0.000) 7.978 1.033 ( 0.000 8.080 0.000) 8.080 1.043 ( 0.000 18.570 0.000) 18.570 1.076 ( 0.000 -0.647 0.000) 0.647 1.187 ( 0.000 15.754 0.000) 15.754 1.216 ( 0.000 2.921 0.000) 2.921 1.249 ( 0.000 10.378 0.000) 10.378 1.295 ( 0.000 0.891 0.000) 0.891 1.341 ( 0.000 2.806 0.000) 2.806 1.443 ( 0.000 -3.138 0.000) 3.138 1.496 ( 0.000 5.342 0.000) 5.342 1.550 ( 0.000 -2.005 0.000) 2.005 1.576 ( 0.000 -4.212 0.000) 4.212 1.603 ( 0.000 -1.252 0.000) 1.252 1.634 ( 0.000 -4.683 0.000) 4.683 1.689 ( 0.000 -0.619 0.000) 0.619 1.708 ( 0.000 -2.462 0.000) 2.462 1.788 ( 0.000 -4.905 0.000) 4.905 1.828 ( 0.000 1.455 0.000) 1.455 1.862 ( 0.000 -1.859 0.000) 1.859 1.935 ( 0.000 -3.199 0.000) 3.199 1.974 ( 0.000 1.535 0.000) 1.535 1.987 ( 0.000 2.242 0.000) 2.242 2.061 ( 0.000 -4.725 0.000) 4.725 2.103 ( 0.000 2.389 0.000) 2.389 2.114 ( 0.000 -4.456 0.000) 4.456 2.165 ( 0.000 -2.793 0.000) 2.793 2.182 ( 0.000 3.438 0.000) 3.438 2.231 ( 0.000 -4.882 0.000) 4.882 2.283 ( 0.000 -0.690 0.000) 0.690 2.292 ( 0.000 1.120 0.000) 1.120 2.402 ( 0.000 -5.024 0.000) 5.024 2.411 ( 0.000 -4.673 0.000) 4.673 2.418 ( 0.000 4.988 0.000) 4.988 2.461 ( 0.000 0.727 0.000) 0.727 2.487 ( 0.000 0.515 0.000) 0.515 2.546 ( 0.000 0.427 0.000) 0.427 2.557 ( 0.000 -3.557 0.000) 3.557 2.622 ( 0.000 -0.274 0.000) 0.274 2.624 ( 0.000 0.969 0.000) 0.969 2.752 ( 0.000 -6.472 0.000) 6.472 2.841 ( 0.000 0.677 0.000) 0.677 2.900 ( 0.000 -8.841 0.000) 8.841 2.958 ( 0.000 1.381 0.000) 1.381 3.047 ( 0.000 4.658 0.000) 4.658 3.094 ( 0.000 6.003 0.000) 6.003 3.129 ( 0.000 1.121 0.000) 1.121 3.217 ( 0.000 5.686 0.000) 5.686 3.286 ( 0.000 -0.445 0.000) 0.445 3.388 ( 0.000 0.031 0.000) 0.031 3.573 ( 0.000 4.272 0.000) 4.272 3.713 ( 0.000 2.938 0.000) 2.938 3.773 ( 0.000 3.975 0.000) 3.975 3.899 ( 0.000 -2.751 0.000) 2.751 3.951 ( 0.000 -4.203 0.000) 4.203 3.991 ( 0.000 -1.542 0.000) 1.542 3.997 ( 0.000 -4.232 0.000) 4.232 7.187 ( 0.000 34.900 0.000) 34.900 7.674 ( 0.000 22.627 0.000) 22.627 8.438 ( 0.000 7.321 0.000) 7.321 8.456 ( 0.000 7.776 0.000) 7.776 8.572 ( 0.000 0.691 0.000) 0.691 8.584 ( 0.000 1.344 0.000) 1.344 9.232 ( 0.000 9.279 0.000) 9.279 9.247 ( 0.000 8.549 0.000) 8.549 9.617 ( 0.000 -12.509 0.000) 12.509 10.077 ( 0.000 -15.939 0.000) 15.939 10.382 ( 0.000 3.125 0.000) 3.125 10.428 ( 0.000 0.137 0.000) 0.137 11.023 ( 0.000 5.036 0.000) 5.036 11.266 ( 0.000 13.259 0.000) 13.259 11.340 ( 0.000 32.042 0.000) 32.042 11.819 ( 0.000 -1.758 0.000) 1.758 11.953 ( 0.000 8.651 0.000) 8.651 12.175 ( 0.000 -6.927 0.000) 6.927 12.341 ( 0.000 -13.453 0.000) 13.453 13.325 ( 0.000 3.318 0.000) 3.318 13.447 ( 0.000 -10.519 0.000) 10.519 13.700 ( 0.000 -12.969 0.000) 12.969 13.897 ( 0.000 -12.186 0.000) 12.186 14.145 ( 0.000 -8.983 0.000) 8.983 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.25 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 5.250 10.284 0.000) 11.547 0.583 ( 7.601 9.798 0.000) 12.401 0.685 ( -4.948 6.333 0.000) 8.037 0.919 ( 2.972 7.713 0.000) 8.266 0.934 ( -8.468 5.578 0.000) 10.140 1.027 ( -2.896 4.627 0.000) 5.459 1.097 ( 4.637 17.454 0.000) 18.059 1.183 ( 0.269 10.124 0.000) 10.127 1.234 ( -1.026 10.573 0.000) 10.623 1.249 ( 0.487 8.916 0.000) 8.929 1.303 ( 1.360 1.401 0.000) 1.953 1.397 ( 4.324 1.652 0.000) 4.629 1.442 ( -2.427 0.838 0.000) 2.568 1.470 ( -0.278 0.968 0.000) 1.007 1.566 ( 1.560 -2.793 0.000) 3.199 1.590 ( 0.930 -4.128 0.000) 4.231 1.612 ( 1.108 -3.615 0.000) 3.781 1.663 ( 2.155 -3.324 0.000) 3.961 1.692 ( -1.175 -2.855 0.000) 3.087 1.699 ( 0.353 -1.507 0.000) 1.548 1.801 ( 1.283 -5.015 0.000) 5.176 1.855 ( 2.213 1.160 0.000) 2.498 1.873 ( 1.109 0.009 0.000) 1.109 1.917 ( -1.652 -2.743 0.000) 3.202 1.957 ( -1.782 1.825 0.000) 2.551 1.971 ( -1.591 1.864 0.000) 2.451 2.057 ( 0.566 -3.574 0.000) 3.619 2.097 ( -1.528 -3.528 0.000) 3.845 2.130 ( 0.713 -1.980 0.000) 2.105 2.185 ( 3.189 2.971 0.000) 4.359 2.191 ( 0.860 2.595 0.000) 2.734 2.210 ( -1.886 -4.071 0.000) 4.486 2.264 ( -1.785 0.877 0.000) 1.988 2.315 ( 1.943 1.111 0.000) 2.238 2.366 ( -0.463 -3.990 0.000) 4.017 2.372 ( -2.086 0.688 0.000) 2.197 2.393 ( -3.455 1.543 0.000) 3.783 2.445 ( -1.879 -0.139 0.000) 1.884 2.550 ( 2.496 -0.454 0.000) 2.537 2.561 ( 0.552 -3.600 0.000) 3.642 2.605 ( -0.724 0.207 0.000) 0.753 2.609 ( -0.999 -0.544 0.000) 1.137 2.631 ( 7.781 2.042 0.000) 8.044 2.780 ( 2.208 -7.171 0.000) 7.504 2.847 ( -0.385 -9.690 0.000) 9.698 2.940 ( -2.120 1.553 0.000) 2.628 2.992 ( 6.697 -2.893 0.000) 7.295 3.042 ( -0.342 4.983 0.000) 4.995 3.077 ( -0.484 3.192 0.000) 3.228 3.147 ( 1.759 1.066 0.000) 2.057 3.242 ( -4.526 -1.983 0.000) 4.941 3.266 ( 4.595 5.904 0.000) 7.481 3.318 ( -5.338 0.163 0.000) 5.340 3.527 ( -4.567 3.653 0.000) 5.848 3.726 ( 1.097 3.469 0.000) 3.639 3.767 ( -0.553 4.085 0.000) 4.122 3.912 ( 1.110 -2.653 0.000) 2.876 3.952 ( -0.019 -4.085 0.000) 4.085 3.983 ( -0.559 -1.963 0.000) 2.041 3.992 ( -0.423 -4.231 0.000) 4.252 7.225 ( 3.751 34.950 0.000) 35.150 7.541 ( -10.279 28.762 0.000) 30.544 8.443 ( 0.414 7.379 0.000) 7.390 8.458 ( -0.015 7.614 0.000) 7.614 8.571 ( -0.077 0.797 0.000) 0.801 8.578 ( -0.430 1.286 0.000) 1.356 9.233 ( 0.170 9.148 0.000) 9.149 9.244 ( -0.250 8.612 0.000) 8.615 9.755 ( 10.697 -16.052 0.000) 19.290 10.055 ( -2.499 -16.645 0.000) 16.832 10.387 ( 0.531 2.709 0.000) 2.761 10.422 ( -0.652 0.263 0.000) 0.703 11.058 ( 3.227 5.915 0.000) 6.738 11.230 ( -3.306 11.667 0.000) 12.127 11.422 ( 7.783 31.051 0.000) 32.012 11.768 ( -4.732 3.453 0.000) 5.858 12.001 ( 5.319 10.173 0.000) 11.479 12.213 ( 3.070 -8.276 0.000) 8.827 12.325 ( -1.507 -12.598 0.000) 12.687 12.842 ( -35.353 21.086 0.000) 41.164 13.476 ( 3.029 -11.175 0.000) 11.578 13.654 ( -3.940 -12.308 0.000) 12.924 13.952 ( 4.779 -12.573 0.000) 13.450 14.149 ( -1.810 -11.553 0.000) 11.694 ======================= Grid point 12 (9/45) ======================= q-point: (-0.50 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -6.435 7.465 0.000) 9.855 0.564 ( 6.435 7.465 0.000) 9.855 0.750 ( -8.679 7.247 0.000) 11.307 0.750 ( 8.679 7.247 0.000) 11.307 0.973 ( -2.429 6.112 0.000) 6.577 0.973 ( 2.429 6.112 0.000) 6.577 1.176 ( -1.679 13.419 0.000) 13.523 1.176 ( 1.679 13.419 0.000) 13.523 1.231 ( -1.277 10.546 0.000) 10.623 1.231 ( 1.277 10.546 0.000) 10.623 1.361 ( -4.031 2.656 0.000) 4.828 1.361 ( 4.031 2.656 0.000) 4.828 1.465 ( -1.525 -0.592 0.000) 1.636 1.465 ( 1.525 -0.592 0.000) 1.636 1.596 ( -0.666 -4.718 0.000) 4.765 1.596 ( 0.666 -4.718 0.000) 4.765 1.652 ( -2.454 -2.978 0.000) 3.859 1.652 ( 2.454 -2.978 0.000) 3.859 1.699 ( -0.858 -3.118 0.000) 3.234 1.699 ( 0.858 -3.118 0.000) 3.234 1.848 ( -3.156 -3.632 0.000) 4.812 1.848 ( 3.156 -3.632 0.000) 4.812 1.906 ( -1.764 0.436 0.000) 1.817 1.906 ( 1.764 0.436 0.000) 1.817 1.926 ( -2.136 3.076 0.000) 3.745 1.926 ( 2.136 3.076 0.000) 3.745 2.070 ( -0.786 -3.019 0.000) 3.120 2.070 ( 0.786 -3.019 0.000) 3.120 2.163 ( -2.327 -1.822 0.000) 2.956 2.163 ( 2.327 -1.822 0.000) 2.956 2.218 ( -1.517 2.069 0.000) 2.565 2.218 ( 1.517 2.069 0.000) 2.565 2.283 ( -5.187 3.852 0.000) 6.461 2.283 ( 5.187 3.852 0.000) 6.461 2.351 ( -1.240 -1.345 0.000) 1.829 2.351 ( 1.240 -1.345 0.000) 1.829 2.392 ( -2.635 -1.815 0.000) 3.200 2.392 ( 2.635 -1.815 0.000) 3.200 2.578 ( -0.681 -1.369 0.000) 1.529 2.578 ( 0.681 -1.369 0.000) 1.529 2.588 ( -0.794 -0.644 0.000) 1.022 2.588 ( 0.794 -0.644 0.000) 1.022 2.815 ( -2.278 -3.578 0.000) 4.242 2.815 ( 2.278 -3.578 0.000) 4.242 2.840 ( -4.955 -3.485 0.000) 6.058 2.840 ( 4.955 -3.485 0.000) 6.058 3.039 ( -0.052 5.769 0.000) 5.769 3.039 ( 0.052 5.769 0.000) 5.769 3.131 ( -4.575 -3.818 0.000) 5.959 3.131 ( 4.575 -3.818 0.000) 5.959 3.218 ( -4.568 -1.581 0.000) 4.834 3.218 ( 4.568 -1.581 0.000) 4.834 3.397 ( -7.363 4.359 0.000) 8.557 3.397 ( 7.363 4.359 0.000) 8.557 3.750 ( -1.090 4.034 0.000) 4.179 3.750 ( 1.090 4.034 0.000) 4.179 3.938 ( -1.266 -2.750 0.000) 3.027 3.938 ( 1.266 -2.750 0.000) 3.027 3.982 ( -0.452 -3.817 0.000) 3.844 3.982 ( 0.452 -3.817 0.000) 3.844 7.344 ( -7.924 34.001 0.000) 34.912 7.344 ( 7.924 34.001 0.000) 34.912 8.453 ( -0.459 7.497 0.000) 7.511 8.453 ( 0.459 7.497 0.000) 7.511 8.571 ( -0.198 1.043 0.000) 1.062 8.571 ( 0.198 1.043 0.000) 1.062 9.238 ( -0.279 8.856 0.000) 8.861 9.238 ( 0.279 8.856 0.000) 8.861 9.955 ( -7.561 -17.878 0.000) 19.411 9.955 ( 7.561 -17.878 0.000) 19.411 10.403 ( -1.009 1.427 0.000) 1.748 10.403 ( 1.009 1.427 0.000) 1.748 11.143 ( -4.676 8.382 0.000) 9.597 11.143 ( 4.676 8.382 0.000) 9.597 11.621 ( -9.650 19.491 0.000) 21.749 11.621 ( 9.650 19.491 0.000) 21.749 12.229 ( -16.686 15.676 0.000) 22.895 12.229 ( 16.686 15.676 0.000) 22.895 12.286 ( -0.398 -6.130 0.000) 6.142 12.286 ( 0.398 -6.130 0.000) 6.142 13.560 ( -4.787 -11.578 0.000) 12.529 13.560 ( 4.787 -11.578 0.000) 12.529 14.065 ( -5.532 -12.522 0.000) 13.689 14.065 ( 5.532 -12.522 0.000) 13.689 ======================= Grid point 15 (10/45) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.000 13.188 0.000) 13.188 0.689 ( 0.000 10.156 0.000) 10.156 0.919 ( 0.000 10.624 0.000) 10.624 1.034 ( 0.000 8.571 0.000) 8.571 1.085 ( 0.000 2.501 0.000) 2.501 1.154 ( 0.000 3.037 0.000) 3.037 1.164 ( 0.000 -2.964 0.000) 2.964 1.286 ( 0.000 4.054 0.000) 4.054 1.328 ( 0.000 3.329 0.000) 3.329 1.342 ( 0.000 -3.972 0.000) 3.972 1.418 ( 0.000 3.511 0.000) 3.511 1.428 ( 0.000 6.960 0.000) 6.960 1.463 ( 0.000 4.647 0.000) 4.647 1.498 ( 0.000 -5.457 0.000) 5.457 1.520 ( 0.000 -1.674 0.000) 1.674 1.578 ( 0.000 1.421 0.000) 1.421 1.583 ( 0.000 -0.876 0.000) 0.876 1.616 ( 0.000 6.330 0.000) 6.330 1.684 ( 0.000 1.504 0.000) 1.504 1.692 ( 0.000 -4.335 0.000) 4.335 1.710 ( 0.000 5.003 0.000) 5.003 1.797 ( 0.000 -4.279 0.000) 4.279 1.848 ( 0.000 0.950 0.000) 0.950 1.882 ( 0.000 -2.259 0.000) 2.259 1.959 ( 0.000 -4.270 0.000) 4.270 2.015 ( 0.000 0.721 0.000) 0.721 2.018 ( 0.000 2.059 0.000) 2.059 2.067 ( 0.000 -2.764 0.000) 2.764 2.134 ( 0.000 0.924 0.000) 0.924 2.142 ( 0.000 -2.799 0.000) 2.799 2.146 ( 0.000 -0.048 0.000) 0.048 2.226 ( 0.000 0.656 0.000) 0.656 2.297 ( 0.000 -2.481 0.000) 2.481 2.312 ( 0.000 -3.457 0.000) 3.457 2.318 ( 0.000 0.504 0.000) 0.504 2.318 ( 0.000 1.442 0.000) 1.442 2.395 ( 0.000 -5.081 0.000) 5.081 2.480 ( 0.000 -2.243 0.000) 2.243 2.486 ( 0.000 0.539 0.000) 0.539 2.548 ( 0.000 -0.166 0.000) 0.166 2.562 ( 0.000 2.276 0.000) 2.276 2.597 ( 0.000 -3.576 0.000) 3.576 2.623 ( 0.000 0.302 0.000) 0.302 2.642 ( 0.000 -4.832 0.000) 4.832 2.796 ( 0.000 -1.317 0.000) 1.317 2.846 ( 0.000 -0.175 0.000) 0.175 2.990 ( 0.000 2.057 0.000) 2.057 3.088 ( 0.000 0.109 0.000) 0.109 3.151 ( 0.000 1.366 0.000) 1.366 3.152 ( 0.000 1.136 0.000) 1.136 3.303 ( 0.000 1.973 0.000) 1.973 3.367 ( 0.000 8.767 0.000) 8.767 3.385 ( 0.000 -0.376 0.000) 0.376 3.663 ( 0.000 4.902 0.000) 4.902 3.761 ( 0.000 2.027 0.000) 2.027 3.782 ( 0.000 -3.932 0.000) 3.932 3.851 ( 0.000 -2.224 0.000) 2.224 3.905 ( 0.000 0.467 0.000) 0.467 3.913 ( 0.000 -4.421 0.000) 4.421 3.964 ( 0.000 -1.177 0.000) 1.177 7.862 ( 0.000 35.725 0.000) 35.725 8.144 ( 0.000 25.916 0.000) 25.916 8.550 ( 0.000 4.208 0.000) 4.208 8.577 ( 0.000 4.645 0.000) 4.645 8.589 ( 0.000 1.076 0.000) 1.076 8.612 ( 0.000 1.506 0.000) 1.506 9.353 ( 0.000 -15.477 0.000) 15.477 9.452 ( 0.000 13.853 0.000) 13.853 9.453 ( 0.000 13.275 0.000) 13.275 9.680 ( 0.000 -25.196 0.000) 25.196 10.333 ( 0.000 -10.507 0.000) 10.507 10.341 ( 0.000 -8.301 0.000) 8.301 11.173 ( 0.000 10.813 0.000) 10.813 11.476 ( 0.000 8.459 0.000) 8.459 11.940 ( 0.000 21.963 0.000) 21.963 11.951 ( 0.000 16.645 0.000) 16.645 12.020 ( 0.000 -9.247 0.000) 9.247 12.075 ( 0.000 -6.183 0.000) 6.183 12.247 ( 0.000 21.544 0.000) 21.544 13.174 ( 0.000 -16.791 0.000) 16.791 13.410 ( 0.000 -17.610 0.000) 17.610 13.426 ( 0.000 5.978 0.000) 5.978 13.608 ( 0.000 -18.312 0.000) 18.312 13.954 ( 0.000 -10.833 0.000) 10.833 ======================= Grid point 16 (11/45) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 3.192 12.298 0.000) 12.705 0.761 ( 5.598 9.164 0.000) 10.738 0.849 ( -4.976 10.235 0.000) 11.381 1.006 ( -5.982 3.974 0.000) 7.182 1.071 ( 1.736 7.409 0.000) 7.610 1.136 ( -1.769 4.884 0.000) 5.194 1.231 ( 5.197 -2.038 0.000) 5.583 1.293 ( 1.096 1.084 0.000) 1.541 1.352 ( 2.397 4.277 0.000) 4.903 1.374 ( 1.221 -2.232 0.000) 2.544 1.406 ( -0.486 3.100 0.000) 3.138 1.410 ( -0.916 6.714 0.000) 6.776 1.461 ( -1.159 -0.552 0.000) 1.283 1.513 ( 2.400 -1.756 0.000) 2.974 1.524 ( -0.616 -0.159 0.000) 0.636 1.576 ( 0.212 1.858 0.000) 1.870 1.593 ( 0.764 0.577 0.000) 0.958 1.633 ( 1.300 3.500 0.000) 3.734 1.655 ( -2.609 0.222 0.000) 2.619 1.690 ( -1.497 3.302 0.000) 3.625 1.713 ( 2.319 -3.584 0.000) 4.268 1.841 ( 3.375 -3.064 0.000) 4.559 1.857 ( -1.536 -1.176 0.000) 1.934 1.881 ( 1.526 -0.001 0.000) 1.526 1.962 ( 0.353 -2.796 0.000) 2.818 2.001 ( -1.962 1.099 0.000) 2.249 2.013 ( -0.218 1.052 0.000) 1.074 2.048 ( -1.327 -1.986 0.000) 2.389 2.101 ( -0.071 -1.563 0.000) 1.564 2.136 ( -0.510 -2.350 0.000) 2.405 2.226 ( 3.905 0.281 0.000) 3.915 2.228 ( 0.301 -0.515 0.000) 0.596 2.273 ( -0.917 -3.114 0.000) 3.246 2.297 ( -0.680 -2.312 0.000) 2.410 2.310 ( 0.079 2.865 0.000) 2.866 2.353 ( 2.364 1.766 0.000) 2.951 2.424 ( 0.519 -2.277 0.000) 2.335 2.473 ( -1.202 1.277 0.000) 1.754 2.532 ( -2.027 1.634 0.000) 2.604 2.549 ( 3.279 0.014 0.000) 3.279 2.597 ( -1.404 -0.942 0.000) 1.691 2.600 ( 1.450 -0.603 0.000) 1.571 2.610 ( 4.135 -6.970 0.000) 8.104 2.660 ( 0.907 -4.952 0.000) 5.035 2.744 ( -0.539 1.544 0.000) 1.636 2.930 ( 5.723 -3.075 0.000) 6.497 2.975 ( -1.868 2.099 0.000) 2.810 3.085 ( -0.245 -0.224 0.000) 0.332 3.131 ( -1.152 2.065 0.000) 2.365 3.163 ( 0.699 0.616 0.000) 0.931 3.237 ( -6.217 1.367 0.000) 6.365 3.316 ( -5.736 -0.434 0.000) 5.753 3.407 ( 3.653 8.061 0.000) 8.850 3.612 ( -4.375 4.980 0.000) 6.628 3.782 ( 1.453 2.288 0.000) 2.711 3.791 ( 0.682 -2.989 0.000) 3.066 3.861 ( 0.810 -2.719 0.000) 2.837 3.896 ( -0.813 -0.261 0.000) 0.854 3.912 ( 0.059 -3.884 0.000) 3.885 3.952 ( -1.110 -1.323 0.000) 1.727 7.893 ( 2.900 35.001 0.000) 35.121 8.085 ( -4.940 28.514 0.000) 28.938 8.555 ( 0.474 4.218 0.000) 4.245 8.575 ( -0.237 4.445 0.000) 4.452 8.590 ( 0.094 1.165 0.000) 1.169 8.606 ( -0.526 1.533 0.000) 1.621 9.419 ( 4.204 -10.133 0.000) 10.971 9.450 ( -0.143 13.489 0.000) 13.489 9.464 ( 2.270 5.190 0.000) 5.664 9.657 ( -2.432 -24.440 0.000) 24.561 10.334 ( 0.063 -10.144 0.000) 10.144 10.339 ( -0.148 -8.571 0.000) 8.572 11.211 ( 3.627 10.530 0.000) 11.137 11.423 ( -4.679 8.879 0.000) 10.036 11.954 ( 0.297 13.704 0.000) 13.707 11.956 ( 0.864 16.125 0.000) 16.148 12.043 ( 1.764 -6.225 0.000) 6.470 12.080 ( 0.254 -3.618 0.000) 3.627 12.344 ( 10.402 24.172 0.000) 26.315 13.154 ( -17.170 8.332 0.000) 19.085 13.219 ( -1.659 -10.993 0.000) 11.117 13.371 ( -3.394 -17.499 0.000) 17.825 13.666 ( 5.220 -17.589 0.000) 18.347 13.917 ( -4.024 -12.815 0.000) 13.432 ======================= Grid point 17 (12/45) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -4.921 10.779 0.000) 11.849 0.742 ( 4.921 10.779 0.000) 11.849 0.881 ( -5.830 6.970 0.000) 9.087 0.881 ( 5.830 6.970 0.000) 9.087 1.101 ( -1.496 6.114 0.000) 6.294 1.101 ( 1.496 6.114 0.000) 6.294 1.304 ( -1.224 -2.304 0.000) 2.609 1.304 ( 1.224 -2.304 0.000) 2.609 1.365 ( -0.153 6.190 0.000) 6.191 1.365 ( 0.153 6.190 0.000) 6.191 1.426 ( -1.308 -1.641 0.000) 2.098 1.426 ( 1.308 -1.641 0.000) 2.098 1.471 ( -4.134 3.577 0.000) 5.467 1.471 ( 4.134 3.577 0.000) 5.467 1.571 ( -2.221 1.566 0.000) 2.718 1.571 ( 2.221 1.566 0.000) 2.718 1.605 ( -0.919 -2.094 0.000) 2.287 1.605 ( 0.919 -2.094 0.000) 2.287 1.660 ( -1.344 1.963 0.000) 2.379 1.660 ( 1.344 1.963 0.000) 2.379 1.789 ( -4.438 -2.305 0.000) 5.001 1.789 ( 4.438 -2.305 0.000) 5.001 1.897 ( -1.265 -1.374 0.000) 1.867 1.897 ( 1.265 -1.374 0.000) 1.867 1.965 ( -0.366 0.384 0.000) 0.530 1.965 ( 0.366 0.384 0.000) 0.530 2.023 ( -1.169 -0.370 0.000) 1.226 2.023 ( 1.169 -0.370 0.000) 1.226 2.119 ( -1.181 -2.086 0.000) 2.397 2.119 ( 1.181 -2.086 0.000) 2.397 2.241 ( -0.834 -3.484 0.000) 3.583 2.241 ( 0.834 -3.484 0.000) 3.583 2.287 ( -0.553 0.407 0.000) 0.687 2.287 ( 0.553 0.407 0.000) 0.687 2.362 ( -4.801 3.036 0.000) 5.680 2.362 ( 4.801 3.036 0.000) 5.680 2.415 ( -3.623 2.077 0.000) 4.176 2.415 ( 3.623 2.077 0.000) 4.176 2.561 ( -3.499 -0.580 0.000) 3.547 2.561 ( 3.499 -0.580 0.000) 3.547 2.578 ( -0.558 -0.534 0.000) 0.772 2.578 ( 0.558 -0.534 0.000) 0.772 2.664 ( -0.788 -7.277 0.000) 7.320 2.664 ( 0.788 -7.277 0.000) 7.320 2.873 ( -8.634 2.593 0.000) 9.015 2.873 ( 8.634 2.593 0.000) 9.015 3.054 ( -4.876 -3.744 0.000) 6.147 3.054 ( 4.876 -3.744 0.000) 6.147 3.122 ( -1.566 3.034 0.000) 3.414 3.122 ( 1.566 3.034 0.000) 3.414 3.204 ( -3.972 -0.462 0.000) 3.999 3.204 ( 3.972 -0.462 0.000) 3.999 3.505 ( -5.525 6.417 0.000) 8.468 3.505 ( 5.525 6.417 0.000) 8.468 3.800 ( -0.081 0.193 0.000) 0.210 3.800 ( 0.081 0.193 0.000) 0.210 3.878 ( -0.838 -2.539 0.000) 2.674 3.878 ( 0.838 -2.539 0.000) 2.674 3.925 ( -1.238 -2.042 0.000) 2.388 3.925 ( 1.238 -2.042 0.000) 2.388 7.976 ( -5.032 32.576 0.000) 32.963 7.976 ( 5.032 32.576 0.000) 32.963 8.566 ( -0.567 4.259 0.000) 4.296 8.566 ( 0.567 4.259 0.000) 4.296 8.595 ( -0.442 1.391 0.000) 1.460 8.595 ( 0.442 1.391 0.000) 1.460 9.446 ( -0.275 11.951 0.000) 11.954 9.446 ( 0.275 11.951 0.000) 11.954 9.574 ( -5.627 -20.959 0.000) 21.701 9.574 ( 5.627 -20.959 0.000) 21.701 10.336 ( -0.144 -9.304 0.000) 9.305 10.336 ( 0.144 -9.304 0.000) 9.305 11.311 ( -5.651 9.766 0.000) 11.283 11.311 ( 5.651 9.766 0.000) 11.283 11.961 ( -0.244 11.979 0.000) 11.982 11.961 ( 0.244 11.979 0.000) 11.982 12.074 ( -0.971 -3.451 0.000) 3.585 12.074 ( 0.971 -3.451 0.000) 3.585 12.685 ( -21.899 23.918 0.000) 32.428 12.685 ( 21.899 23.918 0.000) 32.428 13.287 ( -4.359 -17.152 0.000) 17.697 13.287 ( 4.359 -17.152 0.000) 17.697 13.798 ( -6.871 -15.598 0.000) 17.044 13.798 ( 6.871 -15.598 0.000) 17.044 ======================= Grid point 20 (13/45) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 0.000 12.275 0.000) 12.275 0.874 ( 0.000 9.449 0.000) 9.449 1.042 ( 0.000 -7.914 0.000) 7.914 1.075 ( 0.000 -9.367 0.000) 9.367 1.110 ( 0.000 8.556 0.000) 8.556 1.174 ( 0.000 6.386 0.000) 6.386 1.176 ( 0.000 3.415 0.000) 3.415 1.290 ( 0.000 -4.392 0.000) 4.392 1.365 ( 0.000 4.172 0.000) 4.172 1.402 ( 0.000 -2.515 0.000) 2.515 1.413 ( 0.000 4.518 0.000) 4.518 1.420 ( 0.000 -0.690 0.000) 0.690 1.453 ( 0.000 -2.991 0.000) 2.991 1.492 ( 0.000 -0.180 0.000) 0.180 1.492 ( 0.000 -0.642 0.000) 0.642 1.542 ( 0.000 -3.629 0.000) 3.629 1.572 ( 0.000 -0.022 0.000) 0.022 1.619 ( 0.000 -5.279 0.000) 5.279 1.696 ( 0.000 4.767 0.000) 4.767 1.762 ( 0.000 4.950 0.000) 4.950 1.782 ( 0.000 -1.901 0.000) 1.901 1.834 ( 0.000 -1.560 0.000) 1.560 1.871 ( 0.000 7.308 0.000) 7.308 1.877 ( 0.000 2.409 0.000) 2.409 1.941 ( 0.000 3.783 0.000) 3.783 1.966 ( 0.000 -5.360 0.000) 5.360 2.009 ( 0.000 -1.808 0.000) 1.808 2.009 ( 0.000 -3.819 0.000) 3.819 2.142 ( 0.000 0.240 0.000) 0.240 2.149 ( 0.000 -0.194 0.000) 0.194 2.156 ( 0.000 2.186 0.000) 2.186 2.199 ( 0.000 -2.518 0.000) 2.518 2.263 ( 0.000 1.379 0.000) 1.379 2.294 ( 0.000 1.112 0.000) 1.112 2.324 ( 0.000 -2.143 0.000) 2.143 2.327 ( 0.000 -2.058 0.000) 2.058 2.358 ( 0.000 1.784 0.000) 1.784 2.397 ( 0.000 -4.014 0.000) 4.014 2.494 ( 0.000 0.963 0.000) 0.963 2.538 ( 0.000 -3.513 0.000) 3.513 2.546 ( 0.000 0.093 0.000) 0.093 2.554 ( 0.000 -0.937 0.000) 0.937 2.616 ( 0.000 0.850 0.000) 0.850 2.626 ( 0.000 -0.146 0.000) 0.146 2.808 ( 0.000 1.481 0.000) 1.481 2.834 ( 0.000 -1.091 0.000) 1.091 3.032 ( 0.000 2.253 0.000) 2.253 3.071 ( 0.000 -1.650 0.000) 1.650 3.167 ( 0.000 0.420 0.000) 0.420 3.168 ( 0.000 0.393 0.000) 0.393 3.343 ( 0.000 1.917 0.000) 1.917 3.372 ( 0.000 -1.101 0.000) 1.101 3.527 ( 0.000 8.010 0.000) 8.010 3.670 ( 0.000 -7.035 0.000) 7.035 3.751 ( 0.000 4.372 0.000) 4.372 3.791 ( 0.000 1.237 0.000) 1.237 3.817 ( 0.000 -1.427 0.000) 1.427 3.833 ( 0.000 -4.081 0.000) 4.081 3.928 ( 0.000 1.192 0.000) 1.192 3.946 ( 0.000 -0.831 0.000) 0.831 8.517 ( 0.000 30.697 0.000) 30.697 8.599 ( 0.000 1.122 0.000) 1.122 8.614 ( 0.000 3.919 0.000) 3.919 8.615 ( 0.000 19.106 0.000) 19.106 8.632 ( 0.000 1.292 0.000) 1.292 8.640 ( 0.000 5.303 0.000) 5.303 9.026 ( 0.000 -19.193 0.000) 19.193 9.146 ( 0.000 -30.765 0.000) 30.765 9.746 ( 0.000 16.825 0.000) 16.825 9.747 ( 0.000 17.452 0.000) 17.452 10.067 ( 0.000 -16.440 0.000) 16.440 10.086 ( 0.000 -17.205 0.000) 17.205 11.419 ( 0.000 14.800 0.000) 14.800 11.640 ( 0.000 9.548 0.000) 9.548 11.720 ( 0.000 -16.703 0.000) 16.703 11.832 ( 0.000 -10.388 0.000) 10.388 12.359 ( 0.000 23.976 0.000) 23.976 12.543 ( 0.000 26.997 0.000) 26.997 12.703 ( 0.000 23.834 0.000) 23.834 12.803 ( 0.000 -22.042 0.000) 22.042 13.042 ( 0.000 -20.015 0.000) 20.015 13.210 ( 0.000 -23.216 0.000) 23.216 13.565 ( 0.000 8.632 0.000) 8.632 13.749 ( 0.000 -10.527 0.000) 10.527 ======================= Grid point 21 (14/45) ======================= q-point: ( 0.25 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 2.010 11.553 0.000) 11.727 0.932 ( 4.280 8.680 0.000) 9.678 1.032 ( -3.880 5.770 0.000) 6.954 1.059 ( -1.731 -3.557 0.000) 3.956 1.107 ( 2.951 -2.253 0.000) 3.713 1.159 ( -0.809 2.126 0.000) 2.275 1.188 ( 0.191 -2.417 0.000) 2.425 1.247 ( -2.816 -3.824 0.000) 4.749 1.386 ( -0.458 0.357 0.000) 0.580 1.400 ( 1.897 1.757 0.000) 2.585 1.418 ( -0.081 0.970 0.000) 0.973 1.447 ( 0.410 -3.782 0.000) 3.804 1.466 ( 3.335 5.389 0.000) 6.338 1.503 ( 0.669 -0.647 0.000) 0.930 1.519 ( 1.970 1.173 0.000) 2.293 1.543 ( 0.270 -3.425 0.000) 3.435 1.580 ( 0.558 0.130 0.000) 0.573 1.646 ( 2.891 -5.321 0.000) 6.055 1.715 ( 1.728 4.192 0.000) 4.534 1.727 ( -3.415 5.361 0.000) 6.356 1.790 ( -3.113 2.059 0.000) 3.732 1.795 ( 1.424 -2.995 0.000) 3.316 1.828 ( -2.354 0.649 0.000) 2.442 1.899 ( -1.756 -1.841 0.000) 2.544 1.963 ( 1.359 0.495 0.000) 1.447 1.976 ( 3.006 4.444 0.000) 5.365 2.025 ( 1.204 -2.435 0.000) 2.716 2.033 ( 1.857 -0.124 0.000) 1.861 2.077 ( -2.648 0.338 0.000) 2.670 2.137 ( -1.782 1.512 0.000) 2.337 2.148 ( -1.488 -5.486 0.000) 5.684 2.178 ( -1.659 -2.791 0.000) 3.247 2.309 ( 3.010 4.137 0.000) 5.116 2.309 ( 1.112 2.272 0.000) 2.530 2.352 ( 0.693 0.845 0.000) 1.093 2.365 ( 2.241 -3.246 0.000) 3.944 2.382 ( 2.649 1.310 0.000) 2.955 2.451 ( 4.825 -6.976 0.000) 8.482 2.497 ( 0.372 1.720 0.000) 1.760 2.541 ( -0.017 -2.368 0.000) 2.369 2.567 ( 1.524 0.734 0.000) 1.692 2.584 ( -2.475 1.088 0.000) 2.703 2.584 ( 1.791 -0.970 0.000) 2.037 2.607 ( -1.630 -1.315 0.000) 2.094 2.805 ( 1.924 3.681 0.000) 4.154 2.871 ( 3.614 -3.262 0.000) 4.868 3.018 ( -1.735 2.310 0.000) 2.889 3.059 ( -1.277 -2.000 0.000) 2.373 3.159 ( -0.458 0.948 0.000) 1.053 3.169 ( 0.097 -0.074 0.000) 0.122 3.271 ( -6.233 1.867 0.000) 6.506 3.301 ( -6.021 -1.189 0.000) 6.137 3.555 ( 2.622 7.493 0.000) 7.939 3.689 ( 1.772 -6.581 0.000) 6.815 3.705 ( -3.452 4.662 0.000) 5.800 3.785 ( -1.929 -3.316 0.000) 3.836 3.830 ( 2.181 0.857 0.000) 2.343 3.858 ( 1.737 -1.934 0.000) 2.599 3.914 ( -1.335 1.132 0.000) 1.751 3.932 ( -1.313 -0.889 0.000) 1.586 8.528 ( 1.015 28.511 0.000) 28.529 8.593 ( -1.689 19.744 0.000) 19.816 8.603 ( 0.362 0.957 0.000) 1.023 8.619 ( 0.498 5.196 0.000) 5.220 8.626 ( -0.559 1.100 0.000) 1.234 8.641 ( -0.148 6.887 0.000) 6.889 9.054 ( 2.372 -21.560 0.000) 21.691 9.138 ( -0.896 -29.563 0.000) 29.577 9.746 ( 0.012 16.877 0.000) 16.877 9.747 ( -0.005 17.319 0.000) 17.319 10.070 ( 0.234 -16.554 0.000) 16.556 10.083 ( -0.266 -17.091 0.000) 17.093 11.449 ( 2.801 14.222 0.000) 14.496 11.604 ( -3.198 10.615 0.000) 11.086 11.737 ( 1.549 -15.873 0.000) 15.948 11.816 ( -1.454 -11.422 0.000) 11.514 12.388 ( 2.529 24.041 0.000) 24.174 12.511 ( -2.492 26.062 0.000) 26.181 12.812 ( 9.400 19.889 0.000) 21.998 12.832 ( 2.699 -22.070 0.000) 22.235 13.008 ( -2.367 -17.117 0.000) 17.280 13.292 ( 7.249 -21.748 0.000) 22.924 13.423 ( -12.650 12.984 0.000) 18.127 13.670 ( -7.320 -13.115 0.000) 15.020 ======================= Grid point 22 (15/45) ======================= q-point: (-0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -3.754 9.831 0.000) 10.524 0.946 ( 3.754 9.831 0.000) 10.524 1.008 ( -3.011 5.180 0.000) 5.992 1.008 ( 3.011 5.180 0.000) 5.992 1.150 ( -0.625 -1.370 0.000) 1.506 1.150 ( 0.625 -1.370 0.000) 1.506 1.199 ( -1.550 -6.862 0.000) 7.035 1.199 ( 1.550 -6.862 0.000) 7.035 1.396 ( -1.039 1.835 0.000) 2.109 1.396 ( 1.039 1.835 0.000) 2.109 1.443 ( -1.099 -0.706 0.000) 1.306 1.443 ( 1.099 -0.706 0.000) 1.306 1.502 ( -0.679 1.470 0.000) 1.619 1.502 ( 0.679 1.470 0.000) 1.619 1.555 ( -0.335 -3.027 0.000) 3.046 1.555 ( 0.335 -3.027 0.000) 3.046 1.632 ( -5.161 5.726 0.000) 7.708 1.632 ( 5.161 5.726 0.000) 7.708 1.725 ( -3.709 -1.980 0.000) 4.204 1.725 ( 3.709 -1.980 0.000) 4.204 1.764 ( -3.247 2.646 0.000) 4.189 1.764 ( 3.247 2.646 0.000) 4.189 1.841 ( -2.871 -4.213 0.000) 5.098 1.841 ( 2.871 -4.213 0.000) 5.098 2.005 ( -1.858 4.242 0.000) 4.631 2.005 ( 1.858 4.242 0.000) 4.631 2.040 ( -0.409 1.100 0.000) 1.174 2.040 ( 0.409 1.100 0.000) 1.174 2.089 ( -2.377 -0.836 0.000) 2.520 2.089 ( 2.377 -0.836 0.000) 2.520 2.142 ( -1.346 -5.418 0.000) 5.583 2.142 ( 1.346 -5.418 0.000) 5.583 2.326 ( -0.384 2.718 0.000) 2.745 2.326 ( 0.384 2.718 0.000) 2.745 2.376 ( -0.991 -1.765 0.000) 2.025 2.376 ( 0.991 -1.765 0.000) 2.025 2.465 ( -4.492 3.055 0.000) 5.433 2.465 ( 4.492 3.055 0.000) 5.433 2.523 ( -1.466 -3.251 0.000) 3.566 2.523 ( 1.466 -3.251 0.000) 3.566 2.573 ( -1.144 0.244 0.000) 1.170 2.573 ( 1.144 0.244 0.000) 1.170 2.586 ( -0.121 -1.336 0.000) 1.342 2.586 ( 0.121 -1.336 0.000) 1.342 2.926 ( -7.499 3.014 0.000) 8.082 2.926 ( 7.499 3.014 0.000) 8.082 2.987 ( -6.218 -3.354 0.000) 7.065 2.987 ( 6.218 -3.354 0.000) 7.065 3.166 ( -2.140 1.773 0.000) 2.779 3.166 ( 2.140 1.773 0.000) 2.779 3.191 ( -3.042 -0.943 0.000) 3.185 3.191 ( 3.042 -0.943 0.000) 3.185 3.626 ( -3.962 6.169 0.000) 7.332 3.626 ( 3.962 6.169 0.000) 7.332 3.736 ( -2.576 -5.347 0.000) 5.935 3.736 ( 2.576 -5.347 0.000) 5.935 3.877 ( -2.176 1.044 0.000) 2.413 3.877 ( 2.176 1.044 0.000) 2.413 3.897 ( -1.967 -1.145 0.000) 2.276 3.897 ( 1.967 -1.145 0.000) 2.276 8.557 ( -1.705 23.978 0.000) 24.038 8.557 ( 1.705 23.978 0.000) 24.038 8.613 ( -0.608 0.899 0.000) 1.086 8.613 ( 0.608 0.899 0.000) 1.086 8.632 ( -0.623 6.767 0.000) 6.796 8.632 ( 0.623 6.767 0.000) 6.796 9.105 ( -2.226 -26.110 0.000) 26.204 9.105 ( 2.226 -26.110 0.000) 26.204 9.746 ( -0.022 17.055 0.000) 17.055 9.746 ( 0.022 17.055 0.000) 17.055 10.076 ( -0.356 -16.822 0.000) 16.826 10.076 ( 0.356 -16.822 0.000) 16.826 11.524 ( -4.184 12.643 0.000) 13.317 11.524 ( 4.184 12.643 0.000) 13.317 11.777 ( -2.156 -13.751 0.000) 13.919 11.777 ( 2.156 -13.751 0.000) 13.919 12.450 ( -3.272 24.774 0.000) 24.989 12.450 ( 3.272 24.774 0.000) 24.989 12.899 ( -3.021 -21.011 0.000) 21.227 12.899 ( 3.021 -21.011 0.000) 21.227 13.120 ( -14.692 19.317 0.000) 24.270 13.120 ( 14.692 19.317 0.000) 24.270 13.479 ( -10.199 -17.975 0.000) 20.667 13.479 ( 10.199 -17.975 0.000) 20.667 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.184 ( 0.000 0.000 8.933) 8.933 0.238 ( 0.000 0.000 11.577) 11.577 0.401 ( 0.000 0.000 17.578) 17.578 0.620 ( 0.000 0.000 -3.514) 3.514 0.698 ( 0.000 0.000 -0.375) 0.375 0.786 ( 0.000 0.000 2.793) 2.793 0.883 ( 0.000 0.000 -1.452) 1.452 0.900 ( 0.000 0.000 0.443) 0.443 0.976 ( 0.000 0.000 -1.065) 1.065 1.109 ( 0.000 0.000 -9.684) 9.684 1.343 ( 0.000 0.000 2.585) 2.585 1.366 ( 0.000 0.000 1.998) 1.998 1.427 ( 0.000 0.000 0.798) 0.798 1.502 ( 0.000 0.000 0.056) 0.056 1.610 ( 0.000 0.000 1.596) 1.596 1.623 ( 0.000 0.000 -1.657) 1.657 1.647 ( 0.000 0.000 0.612) 0.612 1.709 ( 0.000 0.000 -0.526) 0.526 1.736 ( 0.000 0.000 -1.615) 1.615 1.804 ( 0.000 0.000 1.534) 1.534 1.828 ( 0.000 0.000 1.166) 1.166 1.851 ( 0.000 0.000 0.085) 0.085 1.873 ( 0.000 0.000 -0.403) 0.403 1.921 ( 0.000 0.000 1.993) 1.993 1.922 ( 0.000 0.000 -1.475) 1.475 2.015 ( 0.000 0.000 0.034) 0.034 2.026 ( 0.000 0.000 0.583) 0.583 2.042 ( 0.000 0.000 -0.166) 0.166 2.048 ( 0.000 0.000 -0.766) 0.766 2.194 ( 0.000 0.000 -0.850) 0.850 2.248 ( 0.000 0.000 4.971) 4.971 2.267 ( 0.000 0.000 0.066) 0.066 2.326 ( 0.000 0.000 2.833) 2.833 2.399 ( 0.000 0.000 -0.853) 0.853 2.447 ( 0.000 0.000 -3.248) 3.248 2.469 ( 0.000 0.000 -0.606) 0.606 2.484 ( 0.000 0.000 0.217) 0.217 2.535 ( 0.000 0.000 1.396) 1.396 2.574 ( 0.000 0.000 0.289) 0.289 2.599 ( 0.000 0.000 -0.261) 0.261 2.618 ( 0.000 0.000 0.362) 0.362 2.623 ( 0.000 0.000 -1.930) 1.930 2.644 ( 0.000 0.000 -0.223) 0.223 2.652 ( 0.000 0.000 -0.604) 0.604 2.786 ( 0.000 0.000 -0.041) 0.041 2.791 ( 0.000 0.000 -0.146) 0.146 2.940 ( 0.000 0.000 1.438) 1.438 3.066 ( 0.000 0.000 -1.719) 1.719 3.142 ( 0.000 0.000 1.239) 1.239 3.169 ( 0.000 0.000 2.601) 2.601 3.191 ( 0.000 0.000 -0.216) 0.216 3.367 ( 0.000 0.000 3.475) 3.475 3.479 ( 0.000 0.000 -2.579) 2.579 3.615 ( 0.000 0.000 0.120) 0.120 3.626 ( 0.000 0.000 -0.127) 0.127 3.688 ( 0.000 0.000 -3.127) 3.127 3.979 ( 0.000 0.000 0.654) 0.654 4.027 ( 0.000 0.000 -0.246) 0.246 4.052 ( 0.000 0.000 0.241) 0.241 4.089 ( 0.000 0.000 -0.677) 0.677 6.334 ( 0.000 0.000 0.179) 0.179 6.344 ( 0.000 0.000 -0.040) 0.040 8.227 ( 0.000 0.000 0.104) 0.104 8.237 ( 0.000 0.000 -0.140) 0.140 8.548 ( 0.000 0.000 -1.053) 1.053 8.552 ( 0.000 0.000 -0.474) 0.474 9.067 ( 0.000 0.000 0.715) 0.715 9.090 ( 0.000 0.000 0.213) 0.213 10.015 ( 0.000 0.000 9.247) 9.247 10.202 ( 0.000 0.000 -0.194) 0.194 10.208 ( 0.000 0.000 -0.350) 0.350 10.591 ( 0.000 0.000 0.313) 0.313 10.610 ( 0.000 0.000 -0.110) 0.110 10.936 ( 0.000 0.000 0.073) 0.073 10.955 ( 0.000 0.000 -0.338) 0.338 11.079 ( 0.000 0.000 -17.332) 17.332 12.029 ( 0.000 0.000 6.453) 6.453 12.352 ( 0.000 0.000 2.096) 2.096 12.614 ( 0.000 0.000 -0.424) 0.424 12.661 ( 0.000 0.000 -3.461) 3.461 13.715 ( 0.000 0.000 6.051) 6.051 13.992 ( 0.000 0.000 2.683) 2.683 14.104 ( 0.000 0.000 -2.296) 2.296 14.279 ( 0.000 0.000 -4.740) 4.740 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 6.885 0.000 5.256) 8.662 0.286 ( 7.859 0.000 5.016) 9.323 0.577 ( -4.249 0.000 -1.764) 4.600 0.633 ( 13.565 0.000 12.219) 18.257 0.677 ( -7.016 0.000 1.982) 7.290 0.753 ( 2.528 0.000 -2.442) 3.515 0.852 ( -2.206 0.000 -3.061) 3.773 0.902 ( 0.504 0.000 -0.463) 0.684 0.961 ( -1.421 0.000 -1.262) 1.900 1.080 ( -4.907 0.000 -2.031) 5.311 1.312 ( 0.008 0.000 1.917) 1.917 1.395 ( 0.027 0.000 1.182) 1.182 1.419 ( 1.627 0.000 1.619) 2.296 1.508 ( 0.463 0.000 -0.696) 0.836 1.641 ( 2.765 0.000 1.273) 3.044 1.658 ( 2.730 0.000 -4.653) 5.395 1.712 ( 2.470 0.000 -2.701) 3.660 1.740 ( 3.280 0.000 2.300) 4.006 1.743 ( 0.220 0.000 -1.690) 1.704 1.800 ( -0.265 0.000 0.451) 0.523 1.816 ( -0.717 0.000 0.502) 0.875 1.822 ( -2.425 0.000 1.257) 2.731 1.842 ( -1.420 0.000 0.203) 1.435 1.956 ( 1.792 0.000 -1.685) 2.460 1.962 ( 2.420 0.000 0.559) 2.483 2.004 ( -2.290 0.000 -0.572) 2.361 2.021 ( 0.451 0.000 -0.137) 0.471 2.033 ( -0.832 0.000 -0.185) 0.852 2.044 ( -0.355 0.000 -0.530) 0.638 2.133 ( -3.327 0.000 0.863) 3.437 2.222 ( -2.168 0.000 3.713) 4.299 2.270 ( -2.436 0.000 3.705) 4.434 2.306 ( -0.959 0.000 3.742) 3.863 2.337 ( 0.385 0.000 2.148) 2.183 2.423 ( -0.172 0.000 0.027) 0.174 2.448 ( 0.185 0.000 -0.969) 0.986 2.528 ( 1.942 0.000 2.443) 3.121 2.580 ( 0.586 0.000 0.300) 0.658 2.600 ( 7.627 0.000 0.554) 7.647 2.605 ( 0.508 0.000 -0.253) 0.567 2.612 ( -0.462 0.000 0.356) 0.583 2.626 ( -1.841 0.000 0.997) 2.093 2.638 ( -0.593 0.000 -0.220) 0.632 2.787 ( 0.081 0.000 -0.061) 0.102 2.791 ( -0.041 0.000 -0.134) 0.141 2.834 ( 6.291 0.000 -7.161) 9.532 2.965 ( 2.225 0.000 -0.231) 2.237 3.053 ( -1.044 0.000 -1.356) 1.711 3.121 ( -2.491 0.000 -2.878) 3.806 3.147 ( -1.668 0.000 -2.948) 3.387 3.226 ( 2.567 0.000 1.346) 2.899 3.349 ( -1.869 0.000 2.627) 3.224 3.469 ( -0.008 0.000 -1.873) 1.873 3.602 ( -5.605 0.000 0.501) 5.627 3.616 ( 0.131 0.000 0.086) 0.157 3.624 ( -0.169 0.000 -0.090) 0.191 3.986 ( 0.644 0.000 0.530) 0.834 4.018 ( -0.638 0.000 -0.045) 0.640 4.064 ( 0.708 0.000 -0.150) 0.724 4.085 ( -0.323 0.000 -0.457) 0.560 6.336 ( 0.136 0.000 0.146) 0.199 6.343 ( -0.129 0.000 -0.009) 0.129 8.228 ( 0.146 0.000 0.070) 0.162 8.236 ( -0.148 0.000 -0.103) 0.180 8.536 ( -0.737 0.000 -0.965) 1.214 8.541 ( -0.541 0.000 -1.319) 1.426 9.070 ( 0.302 0.000 0.642) 0.709 9.086 ( -0.305 0.000 0.287) 0.419 10.203 ( 0.091 0.000 -0.219) 0.237 10.208 ( -0.085 0.000 -0.329) 0.340 10.231 ( 14.729 0.000 -4.691) 15.458 10.594 ( 0.250 0.000 0.255) 0.357 10.607 ( -0.265 0.000 -0.044) 0.269 10.845 ( -16.390 0.000 -8.887) 18.645 10.939 ( 0.259 0.000 0.009) 0.260 10.952 ( -0.249 0.000 -0.281) 0.375 12.072 ( 3.921 0.000 8.369) 9.242 12.371 ( -13.450 0.000 12.419) 18.307 12.396 ( 3.900 0.000 0.678) 3.959 12.582 ( -3.493 0.000 -0.613) 3.546 13.745 ( 2.908 0.000 5.588) 6.299 13.927 ( -4.684 0.000 2.887) 5.503 14.177 ( 5.404 0.000 -2.434) 5.927 14.345 ( 0.561 0.000 -7.647) 7.667 ======================= Grid point 47 (18/45) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( -7.586 0.000 1.407) 7.715 0.452 ( 7.586 0.000 1.407) 7.715 0.457 ( -11.585 0.000 -0.216) 11.587 0.457 ( 11.585 0.000 -0.216) 11.587 0.807 ( -2.213 0.000 -3.188) 3.881 0.807 ( 2.213 0.000 -3.188) 3.881 0.906 ( -11.145 0.000 6.558) 12.931 0.906 ( 11.145 0.000 6.558) 12.931 0.926 ( -1.688 0.000 -1.361) 2.168 0.926 ( 1.688 0.000 -1.361) 2.168 1.352 ( -2.947 0.000 1.512) 3.312 1.352 ( 2.947 0.000 1.512) 3.312 1.488 ( -2.800 0.000 -0.156) 2.804 1.488 ( 2.800 0.000 -0.156) 2.804 1.709 ( -3.335 0.000 0.108) 3.337 1.709 ( 3.335 0.000 0.108) 3.337 1.714 ( -1.988 0.000 -3.521) 4.043 1.714 ( 1.988 0.000 -3.521) 4.043 1.792 ( -0.603 0.000 -0.686) 0.913 1.792 ( 0.603 0.000 -0.686) 0.913 1.812 ( -1.235 0.000 0.612) 1.378 1.812 ( 1.235 0.000 0.612) 1.378 1.864 ( -6.246 0.000 1.652) 6.461 1.864 ( 6.246 0.000 1.652) 6.461 2.005 ( -1.710 0.000 -0.111) 1.713 2.005 ( 1.710 0.000 -0.111) 1.713 2.034 ( -0.605 0.000 -0.238) 0.650 2.034 ( 0.605 0.000 -0.238) 0.650 2.057 ( -4.471 0.000 -1.947) 4.877 2.057 ( 4.471 0.000 -1.947) 4.877 2.214 ( -1.692 0.000 6.695) 6.905 2.214 ( 1.692 0.000 6.695) 6.905 2.329 ( -1.119 0.000 0.405) 1.190 2.329 ( 1.119 0.000 0.405) 1.190 2.434 ( -1.097 0.000 -0.338) 1.148 2.434 ( 1.097 0.000 -0.338) 1.148 2.576 ( -2.630 0.000 3.304) 4.223 2.576 ( 2.630 0.000 3.304) 4.223 2.596 ( -0.822 0.000 0.307) 0.877 2.596 ( 0.822 0.000 0.307) 0.877 2.622 ( -0.853 0.000 -0.207) 0.878 2.622 ( 0.853 0.000 -0.207) 0.878 2.789 ( -0.087 0.000 -0.102) 0.134 2.789 ( 0.087 0.000 -0.102) 0.134 2.796 ( -8.705 0.000 0.983) 8.761 2.796 ( 8.705 0.000 0.983) 8.761 3.025 ( -2.675 0.000 -2.161) 3.439 3.025 ( 2.675 0.000 -2.161) 3.439 3.096 ( -0.845 0.000 -5.976) 6.036 3.096 ( 0.845 0.000 -5.976) 6.036 3.292 ( -3.407 0.000 1.630) 3.776 3.292 ( 3.407 0.000 1.630) 3.776 3.506 ( -3.498 0.000 -0.382) 3.519 3.506 ( 3.498 0.000 -0.382) 3.519 3.620 ( -0.213 0.000 -0.000) 0.213 3.620 ( 0.213 0.000 -0.000) 0.213 4.003 ( -0.853 0.000 0.270) 0.895 4.003 ( 0.853 0.000 0.270) 0.895 4.077 ( -0.508 0.000 -0.296) 0.588 4.077 ( 0.508 0.000 -0.296) 0.588 6.339 ( -0.187 0.000 0.068) 0.199 6.339 ( 0.187 0.000 0.068) 0.199 8.232 ( -0.207 0.000 -0.015) 0.208 8.232 ( 0.207 0.000 -0.015) 0.208 8.532 ( -0.234 0.000 -1.551) 1.568 8.532 ( 0.234 0.000 -1.551) 1.568 9.078 ( -0.430 0.000 0.465) 0.633 9.078 ( 0.430 0.000 0.465) 0.633 10.205 ( -0.124 0.000 -0.276) 0.303 10.205 ( 0.124 0.000 -0.276) 0.303 10.528 ( -14.485 0.000 -7.990) 16.543 10.528 ( 14.485 0.000 -7.990) 16.543 10.600 ( -0.364 0.000 0.110) 0.380 10.600 ( 0.364 0.000 0.110) 0.380 10.946 ( -0.359 0.000 -0.139) 0.385 10.946 ( 0.359 0.000 -0.139) 0.385 12.180 ( -6.618 0.000 10.999) 12.837 12.180 ( 6.618 0.000 10.999) 12.837 12.492 ( -4.928 0.000 -0.820) 4.995 12.492 ( 4.928 0.000 -0.820) 4.995 13.827 ( -4.743 0.000 4.295) 6.399 13.827 ( 4.743 0.000 4.295) 6.399 14.290 ( -4.886 0.000 -4.298) 6.508 14.290 ( 4.886 0.000 -4.298) 6.508 ======================= Grid point 50 (19/45) ======================= q-point: ( 0.00 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 0.000 8.817 7.549) 11.607 0.378 ( 0.000 5.184 12.473) 13.507 0.615 ( 0.000 22.959 4.395) 23.376 0.709 ( 0.000 1.641 0.318) 1.672 0.746 ( 0.000 5.710 -0.237) 5.715 0.826 ( 0.000 12.151 1.138) 12.204 0.912 ( 0.000 5.064 -3.872) 6.375 1.022 ( 0.000 2.025 -2.790) 3.448 1.050 ( 0.000 10.556 0.708) 10.580 1.118 ( 0.000 2.644 -6.224) 6.762 1.325 ( 0.000 -1.479 1.974) 2.466 1.360 ( 0.000 -0.867 1.593) 1.814 1.418 ( 0.000 1.185 0.325) 1.229 1.481 ( 0.000 -1.764 -0.152) 1.770 1.609 ( 0.000 -1.144 -1.714) 2.060 1.612 ( 0.000 -3.102 0.171) 3.107 1.635 ( 0.000 1.280 1.862) 2.259 1.682 ( 0.000 -2.622 -0.407) 2.653 1.757 ( 0.000 -4.155 1.712) 4.494 1.776 ( 0.000 2.470 -0.067) 2.471 1.800 ( 0.000 -1.705 1.122) 2.041 1.861 ( 0.000 -2.218 -0.416) 2.257 1.892 ( 0.000 0.581 0.946) 1.111 1.933 ( 0.000 2.021 -0.887) 2.207 1.954 ( 0.000 2.989 -3.811) 4.843 1.990 ( 0.000 -3.619 -0.799) 3.706 1.992 ( 0.000 -1.340 1.014) 1.681 2.056 ( 0.000 3.511 0.493) 3.545 2.082 ( 0.000 3.629 -0.537) 3.668 2.235 ( 0.000 -1.076 0.543) 1.205 2.271 ( 0.000 1.023 1.222) 1.593 2.295 ( 0.000 -2.682 0.240) 2.693 2.301 ( 0.000 -5.455 -0.661) 5.495 2.343 ( 0.000 4.347 3.369) 5.500 2.381 ( 0.000 -3.179 -2.571) 4.088 2.399 ( 0.000 -5.626 3.509) 6.630 2.486 ( 0.000 0.363 0.391) 0.533 2.498 ( 0.000 -2.897 0.648) 2.969 2.552 ( 0.000 -0.477 1.573) 1.643 2.558 ( 0.000 -4.738 0.460) 4.760 2.591 ( 0.000 1.441 -0.077) 1.443 2.617 ( 0.000 -2.154 -0.570) 2.229 2.632 ( 0.000 -0.630 0.015) 0.631 2.702 ( 0.000 3.323 -4.950) 5.962 2.876 ( 0.000 -3.118 0.317) 3.135 2.906 ( 0.000 7.951 -0.789) 7.990 2.924 ( 0.000 7.331 0.136) 7.333 3.042 ( 0.000 -4.421 -1.720) 4.744 3.116 ( 0.000 -1.542 7.041) 7.207 3.133 ( 0.000 -2.795 0.512) 2.842 3.163 ( 0.000 0.319 0.549) 0.635 3.353 ( 0.000 -1.797 3.690) 4.104 3.476 ( 0.000 1.299 -3.663) 3.887 3.482 ( 0.000 -8.141 5.124) 9.620 3.660 ( 0.000 3.133 0.370) 3.155 3.682 ( 0.000 5.350 0.250) 5.356 3.955 ( 0.000 -2.290 0.593) 2.366 4.009 ( 0.000 -1.423 -0.733) 1.601 4.024 ( 0.000 -2.758 0.299) 2.774 4.061 ( 0.000 -2.647 -0.439) 2.683 6.601 ( 0.000 25.756 0.657) 25.764 6.962 ( 0.000 35.665 -19.559) 40.676 8.298 ( 0.000 6.737 0.124) 6.738 8.307 ( 0.000 6.705 -0.160) 6.707 8.552 ( 0.000 0.485 -0.860) 0.988 8.555 ( 0.000 0.582 -0.554) 0.803 9.108 ( 0.000 4.398 0.616) 4.441 9.129 ( 0.000 4.133 0.143) 4.135 9.900 ( 0.000 -9.961 7.313) 12.357 10.233 ( 0.000 0.963 -0.187) 0.981 10.285 ( 0.000 5.976 0.352) 5.986 10.478 ( 0.000 -8.409 0.992) 8.467 10.823 ( 0.000 21.324 0.481) 21.329 10.939 ( 0.000 5.524 -1.844) 5.824 11.057 ( 0.000 10.391 1.191) 10.459 11.591 ( 0.000 24.195 -22.269) 32.883 11.965 ( 0.000 -6.128 5.550) 8.267 12.302 ( 0.000 -5.026 1.075) 5.140 12.540 ( 0.000 -7.606 -0.419) 7.617 12.766 ( 0.000 10.150 -20.737) 23.088 13.664 ( 0.000 -5.400 6.004) 8.075 13.922 ( 0.000 -7.241 2.652) 7.711 14.045 ( 0.000 -6.164 -2.360) 6.600 14.228 ( 0.000 -5.292 -4.938) 7.239 ======================= Grid point 51 (20/45) ======================= q-point: ( 0.25 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 4.018 7.968 5.343) 10.401 0.504 ( 6.555 10.378 6.828) 14.046 0.641 ( -6.145 1.674 0.800) 6.418 0.730 ( 9.171 11.895 3.421) 15.405 0.766 ( -5.010 12.208 1.801) 13.318 0.801 ( 3.602 6.707 -0.617) 7.638 0.890 ( -1.868 4.856 -4.064) 6.602 0.970 ( -2.808 4.163 -4.291) 6.606 1.043 ( -0.301 8.099 0.015) 8.104 1.128 ( -1.851 5.868 0.296) 6.161 1.310 ( 0.442 -0.106 1.561) 1.626 1.398 ( 0.468 -1.228 0.319) 1.352 1.403 ( 1.234 0.909 0.942) 1.799 1.488 ( 0.500 -1.584 -0.795) 1.842 1.615 ( 2.064 -2.970 -2.153) 4.209 1.653 ( 1.848 -0.514 0.471) 1.975 1.686 ( 2.723 -1.938 -0.776) 3.431 1.700 ( 1.976 -3.659 1.639) 4.470 1.754 ( 0.003 -3.102 0.795) 3.203 1.784 ( -0.352 -2.279 1.578) 2.794 1.801 ( 0.713 3.266 -1.255) 3.571 1.856 ( -1.247 2.513 1.111) 3.017 1.888 ( 1.433 -3.322 -0.668) 3.679 1.906 ( -1.578 3.212 -1.781) 3.997 1.957 ( -2.310 -1.402 -0.307) 2.719 1.974 ( -1.518 -3.841 -0.826) 4.212 2.016 ( 2.666 2.459 -0.499) 3.661 2.061 ( 0.615 2.742 0.654) 2.885 2.080 ( -0.195 3.686 -0.729) 3.762 2.199 ( -2.944 2.837 0.698) 4.148 2.258 ( -1.625 -1.599 2.397) 3.308 2.267 ( -2.480 -0.811 0.351) 2.633 2.295 ( 0.730 -2.152 0.387) 2.305 2.337 ( -0.264 2.273 3.518) 4.197 2.346 ( -1.497 -5.032 1.210) 5.388 2.387 ( -1.202 -2.183 1.384) 2.851 2.470 ( 1.848 -3.773 2.652) 4.968 2.545 ( -0.428 -4.631 1.215) 4.807 2.572 ( 1.181 -1.081 0.345) 1.638 2.591 ( 2.696 -0.282 -0.237) 2.721 2.615 ( 4.616 0.046 0.363) 4.630 2.620 ( -0.834 -0.537 0.112) 0.998 2.623 ( 0.561 -1.095 0.317) 1.271 2.819 ( 4.226 0.636 -5.560) 7.012 2.892 ( 0.696 3.314 -0.280) 3.398 2.914 ( 1.912 2.320 -0.966) 3.158 2.935 ( 1.332 5.360 -0.880) 5.593 3.013 ( -2.514 -4.633 -0.611) 5.307 3.099 ( -1.371 -1.523 -1.190) 2.370 3.132 ( -0.568 -0.910 -0.473) 1.172 3.212 ( 3.766 -0.114 0.874) 3.867 3.340 ( -1.143 -1.882 3.417) 4.065 3.402 ( -3.501 -5.207 1.534) 6.459 3.476 ( -2.532 -4.152 -0.014) 4.863 3.663 ( 0.311 3.500 0.324) 3.529 3.680 ( -0.262 5.060 0.270) 5.074 3.963 ( 0.759 -2.133 0.474) 2.313 4.001 ( -0.693 -1.563 -0.335) 1.743 4.033 ( 0.667 -2.892 0.051) 2.969 4.057 ( -0.348 -2.718 -0.377) 2.766 6.619 ( 1.874 26.957 0.225) 27.023 6.829 ( -8.996 35.599 -8.942) 37.791 8.300 ( 0.178 6.789 0.071) 6.792 8.308 ( -0.034 6.826 -0.259) 6.831 8.544 ( -0.644 0.809 -0.972) 1.419 8.547 ( -0.472 0.590 -1.125) 1.355 9.111 ( 0.276 4.364 0.562) 4.409 9.126 ( -0.273 4.174 0.237) 4.189 10.037 ( 9.815 -12.534 0.709) 15.935 10.225 ( -0.841 -0.312 -0.426) 0.993 10.299 ( 1.723 5.189 0.159) 5.470 10.457 ( -2.440 -8.153 -0.208) 8.512 10.860 ( 3.720 24.039 -0.841) 24.340 10.947 ( 0.699 7.933 -2.206) 8.263 11.049 ( -0.421 9.690 1.383) 9.797 11.392 ( -16.313 30.835 -15.211) 38.057 12.013 ( 4.262 -5.352 6.373) 9.350 12.338 ( 1.303 -5.247 -0.871) 5.476 12.408 ( -15.806 4.308 3.536) 16.760 12.520 ( -4.198 -5.552 -0.431) 6.974 13.693 ( 2.782 -5.522 5.537) 8.300 13.865 ( -4.300 -6.496 2.889) 8.308 14.110 ( 4.923 -6.972 -2.579) 8.916 14.267 ( 0.191 -7.569 -6.565) 10.021 ======================= Grid point 52 (21/45) ======================= q-point: (-0.50 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -8.945 4.172 0.810) 9.903 0.475 ( 8.945 4.172 0.810) 9.903 0.640 ( -6.711 11.732 3.771) 14.032 0.640 ( 6.711 11.732 3.771) 14.032 0.844 ( -2.211 3.293 -4.009) 5.640 0.844 ( 2.211 3.293 -4.009) 5.640 0.911 ( -4.620 6.376 -0.200) 7.877 0.911 ( 4.620 6.376 -0.200) 7.877 1.058 ( -2.778 9.649 2.599) 10.372 1.058 ( 2.778 9.649 2.599) 10.372 1.351 ( -2.839 0.139 1.083) 3.041 1.351 ( 2.839 0.139 1.083) 3.041 1.472 ( -2.485 -1.184 -0.579) 2.813 1.472 ( 2.485 -1.184 -0.579) 2.813 1.664 ( -1.620 -2.951 -1.954) 3.892 1.664 ( 1.620 -2.951 -1.954) 3.892 1.720 ( -0.832 -3.650 1.055) 3.889 1.720 ( 0.832 -3.650 1.055) 3.889 1.762 ( -1.277 -0.784 0.284) 1.526 1.762 ( 1.277 -0.784 0.284) 1.526 1.839 ( -3.401 2.432 0.052) 4.182 1.839 ( 3.401 2.432 0.052) 4.182 1.889 ( -2.857 2.220 0.007) 3.619 1.889 ( 2.857 2.220 0.007) 3.619 1.934 ( -2.167 -3.924 -0.655) 4.530 1.934 ( 2.167 -3.924 -0.655) 4.530 2.052 ( -1.091 2.623 0.060) 2.841 2.052 ( 1.091 2.623 0.060) 2.841 2.128 ( -3.958 3.180 -0.748) 5.132 2.128 ( 3.958 3.180 -0.748) 5.132 2.235 ( -0.226 0.310 3.440) 3.462 2.235 ( 0.226 0.310 3.440) 3.462 2.316 ( -1.073 -2.266 -0.014) 2.507 2.316 ( 1.073 -2.266 -0.014) 2.507 2.357 ( -1.545 -3.191 1.607) 3.892 2.357 ( 1.545 -3.191 1.607) 3.892 2.515 ( -2.097 -4.167 3.441) 5.797 2.515 ( 2.097 -4.167 3.441) 5.797 2.597 ( -1.194 -0.564 0.187) 1.334 2.597 ( 1.194 -0.564 0.187) 1.334 2.611 ( -0.665 -1.273 -0.142) 1.444 2.611 ( 0.665 -1.273 -0.142) 1.444 2.793 ( -6.852 1.179 -0.384) 6.963 2.793 ( 6.852 1.179 -0.384) 6.963 2.912 ( -2.321 7.692 1.213) 8.125 2.912 ( 2.321 7.692 1.213) 8.125 2.970 ( -2.363 -5.120 -1.295) 5.786 2.970 ( 2.363 -5.120 -1.295) 5.786 3.095 ( -1.641 -0.282 -5.411) 5.661 3.095 ( 1.641 -0.282 -5.411) 5.661 3.293 ( -3.524 0.643 1.364) 3.833 3.293 ( 3.524 0.643 1.364) 3.833 3.404 ( -3.325 -7.216 0.580) 7.966 3.404 ( 3.325 -7.216 0.580) 7.966 3.672 ( -0.458 4.319 0.292) 4.353 3.672 ( 0.458 4.319 0.292) 4.353 3.982 ( -1.000 -1.825 0.163) 2.087 3.982 ( 1.000 -1.825 0.163) 2.087 4.047 ( -0.641 -2.882 -0.213) 2.960 4.047 ( 0.641 -2.882 -0.213) 2.960 6.685 ( -4.838 30.724 -1.741) 31.151 6.685 ( 4.838 30.724 -1.741) 31.151 8.305 ( -0.237 6.880 -0.115) 6.885 8.305 ( 0.237 6.880 -0.115) 6.885 8.539 ( -0.146 0.750 -1.371) 1.569 8.539 ( 0.146 0.750 -1.371) 1.569 9.119 ( -0.384 4.273 0.415) 4.310 9.119 ( 0.384 4.273 0.415) 4.310 10.186 ( -3.776 -6.346 -1.381) 7.512 10.186 ( 3.776 -6.346 -1.381) 7.512 10.373 ( -5.098 -2.984 -1.154) 6.019 10.373 ( 5.098 -2.984 -1.154) 6.019 10.945 ( -2.224 18.957 -3.713) 19.444 10.945 ( 2.224 18.957 -3.713) 19.444 11.101 ( -8.576 20.236 -1.468) 22.027 11.101 ( 8.576 20.236 -1.468) 22.027 12.137 ( -8.215 -3.281 7.316) 11.480 12.137 ( 8.215 -3.281 7.316) 11.480 12.435 ( -4.436 -5.686 -0.583) 7.235 12.435 ( 4.436 -5.686 -0.583) 7.235 13.771 ( -4.515 -5.888 4.242) 8.547 13.771 ( 4.515 -5.888 4.242) 8.547 14.214 ( -4.559 -7.638 -4.268) 9.866 14.214 ( 4.559 -7.638 -4.268) 9.866 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.00 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 0.000 8.414 9.555) 12.732 0.524 ( 0.000 10.311 3.938) 11.038 0.767 ( 0.000 5.926 1.630) 6.146 0.852 ( 0.000 8.048 -2.029) 8.300 1.002 ( 0.000 7.014 -3.081) 7.660 1.005 ( 0.000 2.280 -4.335) 4.898 1.077 ( 0.000 15.212 1.114) 15.253 1.154 ( 0.000 15.640 -2.124) 15.784 1.209 ( 0.000 5.132 -0.047) 5.133 1.249 ( 0.000 9.696 0.070) 9.696 1.311 ( 0.000 1.065 0.989) 1.453 1.353 ( 0.000 1.454 0.253) 1.476 1.443 ( 0.000 -2.454 -0.084) 2.455 1.482 ( 0.000 4.795 -0.911) 4.881 1.555 ( 0.000 -2.177 -0.114) 2.180 1.580 ( 0.000 -2.511 -1.255) 2.807 1.602 ( 0.000 -3.751 1.385) 3.999 1.618 ( 0.000 -3.896 -0.734) 3.965 1.711 ( 0.000 -0.634 1.860) 1.965 1.728 ( 0.000 -4.167 1.053) 4.298 1.796 ( 0.000 -4.235 0.232) 4.241 1.830 ( 0.000 0.483 0.220) 0.531 1.889 ( 0.000 0.055 1.872) 1.873 1.932 ( 0.000 -2.649 -0.272) 2.663 1.968 ( 0.000 0.234 -1.387) 1.407 1.974 ( 0.000 1.287 -1.022) 1.643 2.037 ( 0.000 3.284 -1.281) 3.525 2.085 ( 0.000 -3.865 0.171) 3.869 2.122 ( 0.000 2.463 1.913) 3.119 2.153 ( 0.000 -3.020 2.221) 3.749 2.241 ( 0.000 -3.545 -0.571) 3.591 2.244 ( 0.000 2.565 -1.451) 2.947 2.276 ( 0.000 -0.318 1.557) 1.589 2.296 ( 0.000 -4.461 3.465) 5.648 2.381 ( 0.000 0.366 -2.931) 2.954 2.427 ( 0.000 -3.263 2.220) 3.946 2.442 ( 0.000 1.617 0.895) 1.848 2.453 ( 0.000 -3.354 0.819) 3.453 2.526 ( 0.000 1.559 1.831) 2.405 2.554 ( 0.000 -0.327 0.731) 0.801 2.572 ( 0.000 -1.180 1.248) 1.717 2.618 ( 0.000 1.113 -0.568) 1.250 2.620 ( 0.000 -0.659 -0.269) 0.711 2.747 ( 0.000 -0.073 -3.152) 3.153 2.760 ( 0.000 -5.189 -1.898) 5.525 2.871 ( 0.000 -9.219 -2.537) 9.561 3.045 ( 0.000 2.204 1.653) 2.755 3.051 ( 0.000 4.820 0.358) 4.833 3.134 ( 0.000 1.532 0.393) 1.581 3.139 ( 0.000 3.349 6.470) 7.286 3.207 ( 0.000 5.842 -0.533) 5.866 3.317 ( 0.000 -1.242 2.721) 2.991 3.405 ( 0.000 -1.742 1.253) 2.146 3.537 ( 0.000 4.567 -3.349) 5.663 3.724 ( 0.000 3.225 1.013) 3.380 3.776 ( 0.000 3.875 0.109) 3.877 3.904 ( 0.000 -2.913 0.445) 2.947 3.956 ( 0.000 -4.049 0.501) 4.080 3.973 ( 0.000 -2.586 -1.268) 2.880 3.999 ( 0.000 -3.310 -0.206) 3.316 7.200 ( 0.000 35.176 1.308) 35.201 7.549 ( 0.000 29.045 -9.911) 30.689 8.441 ( 0.000 7.297 0.161) 7.299 8.453 ( 0.000 7.642 -0.297) 7.647 8.567 ( 0.000 1.073 -0.384) 1.140 8.575 ( 0.000 1.457 -0.631) 1.588 9.236 ( 0.000 9.101 0.354) 9.107 9.247 ( 0.000 8.484 0.038) 8.484 9.675 ( 0.000 -13.581 5.425) 14.624 10.072 ( 0.000 -17.502 -1.577) 17.573 10.384 ( 0.000 3.150 0.226) 3.158 10.421 ( 0.000 0.224 -0.698) 0.733 11.073 ( 0.000 7.888 4.502) 9.082 11.284 ( 0.000 17.784 0.433) 17.789 11.378 ( 0.000 29.417 4.787) 29.804 11.848 ( 0.000 -3.663 3.023) 4.749 11.880 ( 0.000 12.215 -6.423) 13.801 12.178 ( 0.000 -7.604 -0.227) 7.608 12.340 ( 0.000 -13.042 0.037) 13.042 12.982 ( 0.000 11.598 -26.808) 29.209 13.510 ( 0.000 -10.976 5.953) 12.487 13.727 ( 0.000 -13.137 2.517) 13.376 13.870 ( 0.000 -12.357 -2.549) 12.617 14.086 ( 0.000 -9.397 -5.500) 10.888 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.25 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 2.611 9.975 5.094) 11.500 0.644 ( 7.356 7.178 5.602) 11.705 0.708 ( -4.851 6.136 1.892) 8.047 0.892 ( 2.418 7.674 -2.708) 8.490 0.930 ( -6.224 3.774 -0.495) 7.296 0.974 ( -2.340 5.827 -4.371) 7.651 1.107 ( 3.085 16.479 0.598) 16.776 1.154 ( -0.017 13.526 -2.412) 13.739 1.217 ( 0.540 8.995 -0.152) 9.013 1.264 ( 0.419 6.670 0.915) 6.746 1.320 ( 1.355 2.098 0.721) 2.600 1.387 ( 2.210 1.262 -0.525) 2.598 1.451 ( -0.561 0.817 -1.361) 1.684 1.458 ( -0.623 1.251 0.844) 1.633 1.565 ( 1.622 -2.161 -0.361) 2.726 1.602 ( 0.543 -3.875 0.202) 3.918 1.612 ( 1.418 -5.303 0.710) 5.535 1.630 ( 0.807 -2.634 -1.886) 3.339 1.709 ( -0.169 -2.924 0.998) 3.095 1.727 ( 0.059 -2.895 1.617) 3.316 1.803 ( 0.847 -3.884 0.068) 3.976 1.855 ( 1.434 -0.326 -0.116) 1.476 1.899 ( 1.311 2.192 1.601) 3.015 1.915 ( -1.280 -1.934 0.088) 2.321 1.946 ( -1.497 0.795 -0.396) 1.740 1.975 ( -0.457 2.421 -0.075) 2.465 2.064 ( 1.687 -2.184 0.459) 2.797 2.076 ( 0.822 1.168 -1.748) 2.257 2.117 ( -1.241 -0.951 1.036) 1.875 2.168 ( 1.060 -1.103 1.725) 2.306 2.220 ( -2.172 -1.069 -0.499) 2.472 2.227 ( -1.370 -0.090 -0.729) 1.554 2.284 ( 0.623 -0.058 -0.064) 0.629 2.294 ( 0.002 -1.066 2.272) 2.510 2.378 ( -1.507 -1.658 2.212) 3.148 2.404 ( 1.415 -1.794 0.862) 2.442 2.416 ( -2.365 2.397 1.929) 3.880 2.468 ( -0.342 -2.115 1.717) 2.746 2.562 ( 1.526 -0.068 0.798) 1.723 2.569 ( 0.294 -1.805 0.775) 1.987 2.606 ( -0.982 -0.815 -0.225) 1.296 2.609 ( -0.747 0.350 0.223) 0.855 2.637 ( 8.025 1.739 0.655) 8.237 2.775 ( 2.141 -6.747 -0.490) 7.095 2.814 ( 3.323 -5.522 -3.461) 7.316 2.866 ( -0.028 -4.301 -3.467) 5.524 3.033 ( 0.225 2.910 -0.706) 3.002 3.056 ( -0.557 2.752 -0.205) 2.815 3.114 ( -2.325 4.436 4.930) 7.028 3.133 ( -0.468 0.628 0.835) 1.145 3.254 ( 4.100 4.753 -1.146) 6.381 3.285 ( -2.649 -2.084 3.132) 4.601 3.344 ( -4.254 -1.399 2.073) 4.935 3.492 ( -4.360 3.934 -3.060) 6.622 3.734 ( 0.873 3.559 0.723) 3.735 3.770 ( -0.536 3.927 0.137) 3.966 3.916 ( 1.065 -2.739 0.388) 2.964 3.956 ( -0.196 -3.753 0.285) 3.769 3.971 ( -0.050 -2.885 -0.888) 3.018 3.992 ( -0.625 -3.693 -0.227) 3.752 7.231 ( 3.031 35.254 0.639) 35.390 7.465 ( -6.855 31.911 -6.309) 33.243 8.444 ( 0.281 7.366 0.059) 7.372 8.453 ( -0.019 7.528 -0.383) 7.537 8.563 ( -0.290 1.219 -0.592) 1.386 8.568 ( -0.567 1.552 -0.812) 1.842 9.237 ( 0.156 8.993 0.344) 9.001 9.246 ( -0.165 8.551 0.135) 8.553 9.771 ( 7.871 -15.567 2.063) 17.565 10.040 ( -3.228 -17.680 -2.057) 18.090 10.390 ( 0.542 2.830 0.248) 2.892 10.417 ( -0.418 0.696 -0.442) 0.924 11.112 ( 3.592 8.824 4.869) 10.700 11.283 ( -2.014 13.358 4.349) 14.192 11.419 ( 5.807 32.103 0.202) 32.624 11.758 ( -6.087 8.620 -1.746) 10.696 11.966 ( 5.995 5.202 -2.077) 8.204 12.208 ( 2.408 -7.947 -1.109) 8.377 12.319 ( -1.984 -11.576 -0.301) 11.749 12.657 ( -24.529 16.885 -14.908) 33.302 13.535 ( 2.468 -11.194 5.471) 12.701 13.684 ( -3.473 -12.471 2.796) 13.244 13.922 ( 4.257 -12.757 -2.875) 13.752 14.084 ( -1.376 -11.296 -5.795) 12.770 ======================= Grid point 57 (24/45) ======================= q-point: (-0.50 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -5.721 7.995 2.415) 10.124 0.592 ( 5.721 7.995 2.415) 10.124 0.790 ( -6.879 5.503 3.479) 9.471 0.790 ( 6.879 5.503 3.479) 9.471 0.933 ( -1.682 6.578 -3.800) 7.780 0.933 ( 1.682 6.578 -3.800) 7.780 1.150 ( -0.645 14.620 -1.838) 14.749 1.150 ( 0.645 14.620 -1.838) 14.749 1.245 ( -1.970 8.354 1.177) 8.664 1.245 ( 1.970 8.354 1.177) 8.664 1.369 ( -3.072 2.521 0.290) 3.984 1.369 ( 3.072 2.521 0.290) 3.984 1.456 ( -1.108 -0.380 -0.488) 1.268 1.456 ( 1.108 -0.380 -0.488) 1.268 1.605 ( -1.365 -4.120 0.356) 4.355 1.605 ( 1.365 -4.120 0.356) 4.355 1.629 ( -1.162 -3.427 -1.387) 3.876 1.629 ( 1.162 -3.427 -1.387) 3.876 1.719 ( -0.933 -3.656 0.946) 3.890 1.719 ( 0.933 -3.656 0.946) 3.890 1.839 ( -2.373 -3.125 -0.279) 3.933 1.839 ( 2.373 -3.125 -0.279) 3.933 1.913 ( -1.290 1.682 0.831) 2.277 1.913 ( 1.290 1.682 0.831) 2.277 1.947 ( -2.360 3.145 1.147) 4.096 1.947 ( 2.360 3.145 1.147) 4.096 2.082 ( -1.217 -2.740 0.395) 3.024 2.082 ( 1.217 -2.740 0.395) 3.024 2.146 ( -3.663 1.573 -1.451) 4.242 2.146 ( 3.663 1.573 -1.451) 4.242 2.199 ( -1.052 -1.247 0.832) 1.831 2.199 ( 1.052 -1.247 0.832) 1.831 2.293 ( -0.241 -0.067 -0.736) 0.777 2.293 ( 0.241 -0.067 -0.736) 0.777 2.370 ( -1.111 1.433 3.134) 3.621 2.370 ( 1.111 1.433 3.134) 3.621 2.442 ( -1.876 -2.636 3.002) 4.414 2.442 ( 1.876 -2.636 3.002) 4.414 2.585 ( -0.489 -0.802 0.442) 1.038 2.585 ( 0.489 -0.802 0.442) 1.038 2.588 ( -0.245 -0.647 0.043) 0.693 2.588 ( 0.245 -0.647 0.043) 0.693 2.801 ( -3.977 -4.982 -1.134) 6.475 2.801 ( 3.977 -4.982 -1.134) 6.475 2.844 ( -4.667 -1.658 -0.031) 4.953 2.844 ( 4.667 -1.658 -0.031) 4.953 3.048 ( -1.228 3.684 -0.864) 3.978 3.048 ( 1.228 3.684 -0.864) 3.978 3.084 ( -2.640 0.249 -0.972) 2.825 3.084 ( 2.640 0.249 -0.972) 2.825 3.274 ( -2.092 -2.808 3.475) 4.933 3.274 ( 2.092 -2.808 3.475) 4.933 3.373 ( -6.524 4.433 -1.961) 8.128 3.373 ( 6.524 4.433 -1.961) 8.128 3.754 ( -0.970 3.907 0.313) 4.037 3.754 ( 0.970 3.907 0.313) 4.037 3.941 ( -1.160 -2.611 0.172) 2.863 3.941 ( 1.160 -2.611 0.172) 2.863 3.978 ( -0.636 -4.027 -0.348) 4.092 3.978 ( 0.636 -4.027 -0.348) 4.092 7.324 ( -6.025 34.745 -1.684) 35.303 7.324 ( 6.025 34.745 -1.684) 35.303 8.450 ( -0.280 7.448 -0.212) 7.457 8.450 ( 0.280 7.448 -0.212) 7.457 8.560 ( -0.088 1.459 -0.896) 1.714 8.560 ( 0.088 1.459 -0.896) 1.714 9.241 ( -0.220 8.756 0.276) 8.763 9.241 ( 0.220 8.756 0.276) 8.763 9.934 ( -7.032 -17.524 -1.672) 18.956 9.934 ( 7.032 -17.524 -1.672) 18.956 10.404 ( -0.790 1.892 0.059) 2.051 10.404 ( 0.790 1.892 0.059) 2.051 11.204 ( -4.837 11.308 5.441) 13.449 11.204 ( 4.837 11.308 5.441) 13.449 11.596 ( -9.549 23.285 -2.445) 25.285 11.596 ( 9.549 23.285 -2.445) 25.285 12.153 ( -11.949 6.145 -5.073) 14.362 12.153 ( 11.949 6.145 -5.073) 14.362 12.307 ( -4.800 -4.424 0.351) 6.538 12.307 ( 4.800 -4.424 0.351) 6.538 13.604 ( -3.970 -11.709 4.097) 13.025 13.604 ( 3.970 -11.709 4.097) 13.025 14.018 ( -4.576 -12.615 -4.343) 14.104 14.018 ( 4.576 -12.615 -4.343) 14.104 ======================= Grid point 60 (25/45) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 0.000 11.292 5.912) 12.746 0.715 ( 0.000 9.737 2.545) 10.064 0.923 ( 0.000 9.774 0.273) 9.778 1.009 ( 0.000 6.830 -3.703) 7.769 1.035 ( 0.000 4.321 -1.889) 4.716 1.127 ( 0.000 4.860 -2.827) 5.622 1.203 ( 0.000 -2.024 2.327) 3.084 1.286 ( 0.000 3.939 0.101) 3.940 1.293 ( 0.000 2.093 -2.122) 2.981 1.343 ( 0.000 -3.670 -0.298) 3.682 1.410 ( 0.000 4.183 -0.976) 4.295 1.446 ( 0.000 4.861 1.915) 5.225 1.455 ( 0.000 3.424 -1.160) 3.615 1.506 ( 0.000 -5.037 0.830) 5.105 1.520 ( 0.000 -0.711 0.293) 0.769 1.557 ( 0.000 3.885 -1.303) 4.098 1.571 ( 0.000 -0.790 -1.285) 1.508 1.612 ( 0.000 3.441 -0.608) 3.494 1.667 ( 0.000 0.177 -1.940) 1.948 1.701 ( 0.000 -1.898 0.086) 1.900 1.730 ( 0.000 1.432 1.912) 2.389 1.794 ( 0.000 -2.746 0.125) 2.749 1.889 ( 0.000 -1.923 0.716) 2.052 1.898 ( 0.000 0.751 3.578) 3.656 1.973 ( 0.000 -1.222 -1.972) 2.319 1.982 ( 0.000 -1.866 -0.516) 1.936 1.991 ( 0.000 -0.653 0.047) 0.655 2.121 ( 0.000 -0.179 -0.326) 0.372 2.124 ( 0.000 3.658 -0.323) 3.672 2.155 ( 0.000 -4.165 3.844) 5.668 2.182 ( 0.000 2.099 4.085) 4.592 2.234 ( 0.000 -1.927 1.819) 2.650 2.275 ( 0.000 0.107 0.281) 0.301 2.305 ( 0.000 1.851 -0.382) 1.890 2.346 ( 0.000 -4.385 2.102) 4.863 2.362 ( 0.000 -0.830 0.063) 0.832 2.411 ( 0.000 -3.175 1.060) 3.348 2.429 ( 0.000 -0.687 -0.916) 1.145 2.540 ( 0.000 -1.538 2.116) 2.616 2.554 ( 0.000 -0.038 0.657) 0.658 2.584 ( 0.000 1.377 1.432) 1.986 2.586 ( 0.000 -2.829 -0.726) 2.921 2.628 ( 0.000 0.189 0.051) 0.196 2.638 ( 0.000 -5.059 -0.490) 5.083 2.752 ( 0.000 -1.858 -3.768) 4.201 2.775 ( 0.000 0.797 -4.680) 4.748 3.063 ( 0.000 0.632 3.642) 3.696 3.101 ( 0.000 0.682 1.399) 1.557 3.169 ( 0.000 1.885 0.827) 2.058 3.180 ( 0.000 1.486 3.097) 3.435 3.317 ( 0.000 1.104 1.487) 1.852 3.357 ( 0.000 6.607 -0.223) 6.611 3.391 ( 0.000 1.491 0.382) 1.539 3.630 ( 0.000 4.917 -3.037) 5.780 3.775 ( 0.000 2.050 1.219) 2.385 3.787 ( 0.000 -3.729 0.400) 3.751 3.859 ( 0.000 -1.569 0.547) 1.661 3.902 ( 0.000 -4.374 -1.081) 4.506 3.905 ( 0.000 -0.261 0.096) 0.278 3.957 ( 0.000 -1.421 -0.691) 1.580 7.877 ( 0.000 35.651 1.457) 35.681 8.096 ( 0.000 28.494 -4.182) 28.799 8.552 ( 0.000 4.245 0.210) 4.250 8.570 ( 0.000 4.260 -0.463) 4.285 8.592 ( 0.000 1.644 0.096) 1.647 8.606 ( 0.000 1.645 -0.493) 1.717 9.390 ( 0.000 -16.585 3.488) 16.948 9.453 ( 0.000 13.312 0.023) 13.312 9.453 ( 0.000 13.807 0.119) 13.807 9.661 ( 0.000 -25.094 -2.129) 25.185 10.342 ( 0.000 -9.654 0.733) 9.681 10.346 ( 0.000 -8.114 0.448) 8.126 11.236 ( 0.000 9.807 5.833) 11.411 11.502 ( 0.000 6.435 1.812) 6.686 11.946 ( 0.000 13.234 -0.544) 13.245 11.999 ( 0.000 30.505 4.825) 30.885 12.009 ( 0.000 -8.664 -1.128) 8.737 12.082 ( 0.000 -9.348 2.422) 9.657 12.204 ( 0.000 21.022 -3.751) 21.354 13.187 ( 0.000 6.678 -15.465) 16.846 13.256 ( 0.000 -12.485 1.807) 12.615 13.434 ( 0.000 -17.429 2.300) 17.580 13.579 ( 0.000 -18.397 -2.749) 18.602 13.883 ( 0.000 -11.749 -6.621) 13.487 ======================= Grid point 61 (26/45) ======================= q-point: ( 0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 2.079 11.254 3.953) 12.108 0.794 ( 5.280 8.449 3.071) 10.426 0.864 ( -4.329 9.683 1.303) 10.686 0.989 ( -3.520 4.303 -1.627) 5.793 1.050 ( 1.332 8.022 -2.112) 8.402 1.100 ( -1.854 5.864 -3.206) 6.935 1.228 ( 2.865 -2.292 0.205) 3.675 1.302 ( 0.953 0.702 0.317) 1.225 1.315 ( 2.186 2.866 -1.831) 4.043 1.382 ( 2.507 -1.896 -0.370) 3.165 1.397 ( -1.144 4.958 -0.532) 5.116 1.431 ( -0.620 4.254 0.400) 4.317 1.454 ( -0.765 0.189 0.028) 0.788 1.499 ( -0.310 -1.181 -0.193) 1.236 1.528 ( 0.784 -1.358 0.366) 1.610 1.557 ( 0.584 3.143 -1.180) 3.408 1.590 ( 0.995 -1.322 -1.339) 2.128 1.630 ( 1.155 5.701 -0.470) 5.835 1.647 ( -1.351 -1.409 -0.883) 2.142 1.695 ( -0.849 0.655 0.118) 1.079 1.731 ( 0.990 -2.296 1.879) 3.128 1.831 ( 1.163 -1.493 -0.295) 1.916 1.873 ( 0.132 -2.798 1.094) 3.007 1.923 ( 1.608 0.602 3.030) 3.482 1.966 ( 0.242 0.609 -0.761) 1.004 1.989 ( 0.761 -2.821 1.665) 3.363 2.004 ( 0.631 0.616 -1.456) 1.702 2.087 ( -2.698 0.926 1.228) 3.106 2.129 ( 0.179 -0.803 -0.457) 0.941 2.147 ( -0.543 -3.153 4.071) 5.178 2.185 ( 1.100 2.092 -0.409) 2.399 2.265 ( 0.475 -0.313 1.265) 1.387 2.273 ( -0.384 -2.046 1.603) 2.627 2.282 ( -1.409 0.733 0.183) 1.598 2.337 ( 1.353 -0.723 1.934) 2.469 2.374 ( 0.519 -0.746 0.287) 0.953 2.422 ( 0.428 -1.667 -0.482) 1.787 2.464 ( 0.941 0.652 0.223) 1.166 2.556 ( -1.590 0.780 1.536) 2.345 2.574 ( 1.201 0.283 1.273) 1.773 2.585 ( 0.211 -2.025 -0.696) 2.152 2.611 ( -0.040 0.099 0.456) 0.469 2.615 ( 4.022 -6.429 0.496) 7.600 2.658 ( 0.853 -4.559 -0.203) 4.643 2.725 ( 1.879 1.441 -1.710) 2.921 2.843 ( 4.751 -0.746 -5.075) 6.992 3.044 ( -1.903 0.539 2.558) 3.233 3.110 ( 0.379 0.422 2.338) 2.406 3.140 ( -2.817 1.550 -1.576) 3.580 3.177 ( -0.604 1.774 4.359) 4.744 3.269 ( -4.182 0.370 2.538) 4.906 3.310 ( -4.620 -0.485 -0.762) 4.707 3.404 ( 2.805 7.773 0.177) 8.266 3.585 ( -3.992 5.360 -2.557) 7.156 3.787 ( 0.909 1.012 0.478) 1.442 3.794 ( 0.579 -1.957 0.297) 2.062 3.867 ( 0.677 -2.251 0.430) 2.390 3.896 ( -0.607 -1.608 -0.209) 1.732 3.905 ( 0.145 -3.024 -0.474) 3.065 3.946 ( -1.064 -1.513 -0.627) 1.953 7.903 ( 2.404 35.083 0.969) 35.178 8.054 ( -3.628 30.245 -2.773) 30.588 8.556 ( 0.333 4.241 0.084) 4.255 8.568 ( -0.170 4.189 -0.475) 4.219 8.591 ( -0.104 1.675 -0.064) 1.679 8.600 ( -0.496 1.769 -0.487) 1.901 9.435 ( 2.358 -5.450 1.482) 6.121 9.452 ( -0.109 13.476 0.154) 13.477 9.466 ( 2.574 0.256 0.326) 2.607 9.637 ( -2.401 -24.114 -2.032) 24.318 10.343 ( 0.131 -9.098 0.759) 9.130 10.348 ( 0.079 -8.736 0.700) 8.764 11.277 ( 3.839 9.358 6.060) 11.791 11.471 ( -3.194 6.699 3.952) 8.408 11.948 ( 0.177 12.178 -0.669) 12.198 11.963 ( -0.924 9.584 0.498) 9.641 12.060 ( 2.012 7.462 0.848) 7.775 12.086 ( 0.269 -5.529 2.075) 5.912 12.291 ( 9.081 22.938 -4.510) 25.079 12.985 ( -17.882 16.422 -15.795) 28.964 13.270 ( 2.050 -16.655 5.381) 17.623 13.399 ( -2.939 -17.420 2.609) 17.858 13.632 ( 4.651 -17.730 -3.141) 18.597 13.849 ( -3.515 -13.397 -6.276) 15.206 ======================= Grid point 62 (27/45) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -4.164 10.346 2.364) 11.400 0.769 ( 4.164 10.346 2.364) 11.400 0.900 ( -4.693 6.560 1.673) 8.238 0.900 ( 4.693 6.560 1.673) 8.238 1.070 ( -1.005 6.873 -2.959) 7.550 1.070 ( 1.005 6.873 -2.959) 7.550 1.288 ( -2.189 -2.152 -0.822) 3.178 1.288 ( 2.189 -2.152 -0.822) 3.178 1.364 ( -1.831 5.880 -0.194) 6.161 1.364 ( 1.831 5.880 -0.194) 6.161 1.421 ( -1.187 -1.616 -1.497) 2.502 1.421 ( 1.187 -1.616 -1.497) 2.502 1.465 ( -2.384 1.910 0.740) 3.144 1.465 ( 2.384 1.910 0.740) 3.144 1.563 ( -1.308 0.899 -0.747) 1.754 1.563 ( 1.308 0.899 -0.747) 1.754 1.604 ( -1.115 -0.416 -1.107) 1.625 1.604 ( 1.115 -0.416 -1.107) 1.626 1.668 ( -1.521 1.527 0.597) 2.236 1.668 ( 1.521 1.527 0.597) 2.236 1.784 ( -3.552 -2.351 0.538) 4.294 1.784 ( 3.552 -2.351 0.538) 4.294 1.918 ( -1.908 -1.301 2.016) 3.066 1.918 ( 1.908 -1.301 2.016) 3.066 1.997 ( -1.430 1.454 0.386) 2.076 1.997 ( 1.430 1.454 0.386) 2.076 2.025 ( -2.675 -0.886 1.091) 3.021 2.025 ( 2.675 -0.886 1.091) 3.021 2.136 ( -0.530 -2.182 1.465) 2.681 2.136 ( 0.530 -2.182 1.465) 2.681 2.226 ( -2.594 1.847 -1.210) 3.407 2.226 ( 2.594 1.847 -1.210) 3.407 2.273 ( -0.100 -1.599 1.318) 2.075 2.273 ( 0.100 -1.599 1.318) 2.075 2.372 ( -1.449 -0.672 0.234) 1.614 2.372 ( 1.449 -0.672 0.234) 1.614 2.437 ( -2.140 1.269 1.387) 2.849 2.437 ( 2.140 1.269 1.387) 2.849 2.574 ( -1.977 -0.711 0.312) 2.124 2.574 ( 1.977 -0.711 0.312) 2.124 2.584 ( -0.614 0.113 0.790) 1.007 2.584 ( 0.614 0.113 0.790) 1.007 2.657 ( -0.463 -6.583 -0.760) 6.643 2.657 ( 0.463 -6.583 -0.760) 6.643 2.878 ( -6.836 2.650 0.348) 7.340 2.878 ( 6.836 2.650 0.348) 7.340 3.029 ( -4.810 -2.372 -2.179) 5.789 3.029 ( 4.810 -2.372 -2.179) 5.789 3.140 ( -2.304 2.880 2.129) 4.259 3.140 ( 2.304 2.880 2.129) 4.259 3.237 ( -1.884 -1.343 2.524) 3.424 3.237 ( 1.884 -1.343 2.524) 3.424 3.488 ( -4.927 6.857 -1.480) 8.572 3.488 ( 4.927 6.857 -1.480) 8.572 3.800 ( -0.176 -0.112 -0.027) 0.211 3.800 ( 0.176 -0.112 -0.027) 0.211 3.881 ( -0.699 -2.622 0.277) 2.727 3.881 ( 0.699 -2.622 0.277) 2.727 3.920 ( -1.255 -1.973 -0.517) 2.395 3.920 ( 1.255 -1.973 -0.517) 2.395 7.970 ( -4.003 33.209 -0.506) 33.454 7.970 ( 4.003 33.209 -0.506) 33.454 8.563 ( -0.308 4.222 -0.243) 4.240 8.563 ( 0.308 4.222 -0.243) 4.240 8.591 ( -0.248 1.748 -0.353) 1.801 8.591 ( 0.248 1.748 -0.353) 1.801 9.449 ( -0.185 12.257 0.257) 12.261 9.449 ( 0.185 12.257 0.257) 12.261 9.561 ( -4.822 -20.749 -1.031) 21.327 9.561 ( 4.822 -20.749 -1.031) 21.327 10.347 ( -0.200 -8.950 0.870) 8.995 10.347 ( 0.200 -8.950 0.870) 8.995 11.378 ( -5.380 8.090 6.026) 11.433 11.378 ( 5.380 8.090 6.026) 11.433 11.953 ( -0.312 9.274 -0.651) 9.302 11.953 ( 0.312 9.274 -0.651) 9.302 12.085 ( -0.511 1.217 1.122) 1.732 12.085 ( 0.511 1.217 1.122) 1.732 12.583 ( -18.606 23.439 -9.148) 31.293 12.583 ( 18.606 23.439 -9.148) 31.293 13.330 ( -3.469 -17.140 3.973) 17.933 13.330 ( 3.469 -17.140 3.973) 17.933 13.747 ( -5.914 -15.951 -4.731) 17.658 13.747 ( 5.914 -15.951 -4.731) 17.658 ======================= Grid point 65 (28/45) ======================= q-point: ( 0.00 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 0.000 8.875 1.746) 9.045 0.908 ( 0.000 11.219 3.803) 11.846 1.034 ( 0.000 -4.463 -0.824) 4.538 1.093 ( 0.000 -2.942 1.173) 3.168 1.109 ( 0.000 3.488 0.043) 3.489 1.161 ( 0.000 4.995 -1.149) 5.125 1.174 ( 0.000 2.012 -0.040) 2.013 1.263 ( 0.000 -4.208 -2.206) 4.751 1.351 ( 0.000 1.561 -0.856) 1.780 1.362 ( 0.000 3.761 -2.899) 4.749 1.391 ( 0.000 -2.536 -2.680) 3.690 1.400 ( 0.000 -2.058 -0.814) 2.213 1.486 ( 0.000 1.083 2.534) 2.756 1.493 ( 0.000 0.640 -0.133) 0.653 1.512 ( 0.000 -2.249 0.669) 2.346 1.528 ( 0.000 -4.037 -0.945) 4.146 1.562 ( 0.000 0.016 -0.829) 0.829 1.608 ( 0.000 -4.029 -0.436) 4.052 1.706 ( 0.000 4.336 0.565) 4.372 1.735 ( 0.000 4.779 -2.572) 5.427 1.791 ( 0.000 -1.309 0.753) 1.510 1.830 ( 0.000 -2.831 -0.727) 2.923 1.867 ( 0.000 6.938 -0.014) 6.938 1.913 ( 0.000 0.619 2.783) 2.851 1.941 ( 0.000 -1.412 -0.186) 1.425 1.968 ( 0.000 2.535 2.081) 3.280 1.990 ( 0.000 -1.074 -2.167) 2.419 2.063 ( 0.000 -4.156 1.295) 4.353 2.147 ( 0.000 1.024 1.732) 2.012 2.168 ( 0.000 -0.092 1.386) 1.389 2.210 ( 0.000 0.615 5.598) 5.631 2.210 ( 0.000 -0.388 3.689) 3.710 2.279 ( 0.000 -0.016 0.191) 0.192 2.284 ( 0.000 0.811 -0.031) 0.811 2.317 ( 0.000 -0.445 -0.387) 0.590 2.358 ( 0.000 -1.649 1.293) 2.095 2.370 ( 0.000 -3.306 -1.776) 3.753 2.379 ( 0.000 -0.941 1.259) 1.572 2.509 ( 0.000 0.964 1.063) 1.435 2.548 ( 0.000 -0.666 0.355) 0.755 2.556 ( 0.000 -2.454 1.239) 2.749 2.561 ( 0.000 -0.816 0.627) 1.029 2.616 ( 0.000 1.007 -0.383) 1.077 2.628 ( 0.000 -0.294 -0.220) 0.367 2.759 ( 0.000 1.306 -3.838) 4.054 2.779 ( 0.000 -0.482 -4.036) 4.065 3.077 ( 0.000 0.891 2.921) 3.054 3.095 ( 0.000 -0.866 2.137) 2.306 3.196 ( 0.000 0.819 1.755) 1.937 3.199 ( 0.000 0.457 2.608) 2.648 3.344 ( 0.000 1.429 0.502) 1.514 3.366 ( 0.000 -0.858 -0.223) 0.887 3.526 ( 0.000 7.894 0.317) 7.900 3.662 ( 0.000 -5.637 -0.583) 5.667 3.735 ( 0.000 3.260 -1.454) 3.569 3.798 ( 0.000 -0.522 -0.144) 0.542 3.825 ( 0.000 -2.599 -0.049) 2.599 3.831 ( 0.000 -1.222 1.231) 1.735 3.921 ( 0.000 0.991 -0.708) 1.217 3.937 ( 0.000 -0.844 -0.873) 1.214 8.525 ( 0.000 29.821 0.739) 29.830 8.594 ( 0.000 10.486 -0.680) 10.508 8.610 ( 0.000 10.722 -0.220) 10.724 8.616 ( 0.000 4.275 0.157) 4.277 8.628 ( 0.000 1.207 -0.309) 1.246 8.638 ( 0.000 5.926 -0.224) 5.930 9.042 ( 0.000 -20.379 1.425) 20.428 9.138 ( 0.000 -29.826 -0.754) 29.836 9.749 ( 0.000 17.618 0.202) 17.619 9.750 ( 0.000 17.163 0.331) 17.167 10.080 ( 0.000 -16.789 1.018) 16.819 10.091 ( 0.000 -17.337 0.485) 17.344 11.453 ( 0.000 12.832 3.129) 13.208 11.613 ( 0.000 3.918 -1.335) 4.139 11.771 ( 0.000 -11.082 2.974) 11.474 11.831 ( 0.000 -9.353 -0.201) 9.356 12.402 ( 0.000 23.839 3.846) 24.147 12.565 ( 0.000 27.330 3.097) 27.505 12.641 ( 0.000 19.028 -4.205) 19.487 12.897 ( 0.000 -16.085 7.135) 17.597 13.051 ( 0.000 -21.105 1.187) 21.138 13.182 ( 0.000 -22.932 -2.613) 23.081 13.424 ( 0.000 11.627 -12.850) 17.329 13.653 ( 0.000 -12.353 -8.911) 15.232 ======================= Grid point 66 (29/45) ======================= q-point: ( 0.25 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 1.718 10.719 2.484) 11.136 0.956 ( 3.876 8.298 2.346) 9.454 1.035 ( -2.946 5.368 0.439) 6.139 1.081 ( -2.151 1.305 1.151) 2.767 1.098 ( 2.766 -3.117 -0.248) 4.175 1.157 ( -0.758 1.966 -0.670) 2.211 1.177 ( 0.529 -2.034 -0.871) 2.274 1.234 ( -2.102 -4.456 -1.047) 5.036 1.352 ( 0.609 0.096 -2.784) 2.851 1.369 ( -0.184 0.343 -1.816) 1.857 1.393 ( 0.727 -1.227 -2.120) 2.555 1.408 ( 0.423 -1.124 -2.532) 2.803 1.489 ( 0.350 1.642 0.441) 1.736 1.510 ( -0.211 0.282 -0.063) 0.358 1.518 ( 1.656 -0.370 0.003) 1.697 1.548 ( 1.272 -2.635 0.003) 2.926 1.576 ( 1.513 1.333 0.159) 2.022 1.642 ( 3.295 -3.963 0.161) 5.156 1.712 ( -2.242 5.081 -1.466) 5.744 1.728 ( 1.698 4.100 0.644) 4.485 1.795 ( -2.760 -0.696 0.160) 2.851 1.810 ( 1.920 -2.828 1.166) 3.612 1.832 ( -2.461 3.847 0.680) 4.617 1.914 ( -1.695 -2.788 1.417) 3.557 1.966 ( 2.998 1.518 1.001) 3.506 1.994 ( 2.278 2.103 0.306) 3.116 2.011 ( 1.557 0.303 -1.648) 2.288 2.063 ( 0.414 -3.007 0.382) 3.059 2.123 ( -3.060 2.841 4.621) 6.228 2.147 ( -0.648 1.029 2.419) 2.707 2.185 ( -0.440 -2.488 1.764) 3.081 2.202 ( -1.370 -4.500 4.304) 6.376 2.276 ( 0.628 2.285 0.296) 2.388 2.317 ( -0.350 0.936 -1.109) 1.493 2.318 ( 1.544 -0.208 -0.778) 1.741 2.360 ( -0.653 -1.381 -1.281) 1.994 2.406 ( 3.197 0.432 0.589) 3.280 2.451 ( 4.561 -4.063 0.283) 6.114 2.516 ( 0.520 1.105 0.748) 1.432 2.558 ( -0.169 -2.100 0.965) 2.318 2.563 ( -0.066 0.104 -0.799) 0.808 2.575 ( 0.555 -0.566 0.640) 1.019 2.613 ( 0.916 -0.259 1.382) 1.678 2.614 ( -0.902 -0.096 0.674) 1.130 2.775 ( 3.619 2.764 -2.552) 5.220 2.819 ( 4.423 -1.807 -3.873) 6.151 3.062 ( -2.105 1.349 2.902) 3.831 3.091 ( -1.426 -1.534 2.563) 3.310 3.176 ( -1.385 1.555 0.302) 2.104 3.192 ( -0.475 -0.072 2.583) 2.627 3.283 ( -5.199 0.820 1.491) 5.470 3.297 ( -5.510 -0.714 0.046) 5.556 3.552 ( 2.392 7.517 -0.032) 7.888 3.670 ( -0.188 -0.672 -1.529) 1.681 3.706 ( -1.302 -0.806 -0.044) 1.532 3.779 ( -1.953 -3.786 -0.773) 4.329 3.838 ( 1.680 0.499 0.707) 1.890 3.857 ( 1.628 -1.418 0.123) 2.163 3.908 ( -1.165 0.923 -0.538) 1.580 3.924 ( -1.179 -0.868 -0.735) 1.638 8.535 ( 0.904 28.024 0.634) 28.046 8.587 ( -0.984 20.032 -0.572) 20.065 8.605 ( 0.003 2.187 0.183) 2.194 8.619 ( 0.186 4.890 -0.050) 4.894 8.623 ( -0.312 1.496 -0.218) 1.544 8.637 ( -0.176 6.518 -0.359) 6.530 9.063 ( 1.829 -22.182 0.843) 22.273 9.131 ( -0.787 -28.749 -0.646) 28.767 9.749 ( -0.001 17.474 0.201) 17.475 9.750 ( -0.029 17.247 0.290) 17.250 10.081 ( 0.163 -16.932 0.958) 16.960 10.090 ( -0.152 -17.325 0.589) 17.335 11.485 ( 2.923 12.420 3.266) 13.170 11.607 ( -1.038 7.345 0.347) 7.426 11.766 ( 0.054 -12.746 2.190) 12.933 11.819 ( -1.184 -10.399 0.113) 10.467 12.424 ( 1.984 24.090 3.380) 24.407 12.528 ( -2.423 26.080 2.018) 26.270 12.738 ( 7.819 14.314 -4.215) 16.846 12.924 ( 2.538 -13.507 6.102) 15.037 13.012 ( -2.881 -19.062 0.352) 19.282 13.256 ( 6.305 -21.490 -3.188) 22.621 13.306 ( -10.375 14.330 -10.478) 20.562 13.584 ( -6.371 -14.503 -7.975) 17.735 ======================= Grid point 67 (30/45) ======================= q-point: (-0.50 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -3.097 9.525 1.674) 10.155 0.964 ( 3.097 9.525 1.674) 10.155 1.028 ( -2.886 5.530 1.649) 6.452 1.028 ( 2.886 5.530 1.649) 6.452 1.140 ( -1.097 -0.586 -0.907) 1.540 1.140 ( 1.097 -0.586 -0.907) 1.540 1.197 ( -1.422 -6.166 -0.328) 6.336 1.197 ( 1.422 -6.166 -0.328) 6.336 1.366 ( -0.508 0.248 -2.145) 2.218 1.366 ( 0.508 0.248 -2.145) 2.218 1.408 ( -0.404 -2.082 -2.956) 3.638 1.408 ( 0.404 -2.082 -2.956) 3.638 1.498 ( -0.599 2.239 -0.293) 2.336 1.498 ( 0.599 2.239 -0.293) 2.336 1.548 ( -0.952 -2.520 -0.955) 2.858 1.548 ( 0.952 -2.520 -0.955) 2.858 1.643 ( -4.056 4.781 0.752) 6.315 1.643 ( 4.056 4.781 0.752) 6.315 1.723 ( -3.652 -2.410 -0.282) 4.385 1.723 ( 3.652 -2.410 -0.282) 4.385 1.777 ( -2.362 4.373 1.635) 5.232 1.777 ( 2.362 4.373 1.635) 5.232 1.863 ( -2.855 -4.113 1.775) 5.312 1.863 ( 2.855 -4.113 1.775) 5.312 2.024 ( -1.059 2.055 -1.103) 2.562 2.024 ( 1.059 2.055 -1.103) 2.562 2.043 ( -2.689 0.728 0.492) 2.829 2.043 ( 2.689 0.728 0.492) 2.829 2.113 ( -2.235 1.046 3.778) 4.513 2.113 ( 2.235 1.046 3.778) 4.513 2.183 ( -0.755 -4.559 3.701) 5.921 2.183 ( 0.755 -4.559 3.701) 5.921 2.295 ( -1.229 2.495 -1.246) 3.047 2.295 ( 1.229 2.495 -1.246) 3.047 2.344 ( -0.973 -2.346 -1.934) 3.193 2.344 ( 0.973 -2.346 -1.934) 3.193 2.472 ( -3.019 2.385 -0.094) 3.849 2.472 ( 3.019 2.385 -0.094) 3.849 2.526 ( -1.959 -3.356 -0.684) 3.946 2.526 ( 1.959 -3.356 -0.684) 3.946 2.590 ( -1.936 0.453 1.277) 2.363 2.590 ( 1.936 0.453 1.277) 2.363 2.600 ( -1.373 -0.691 0.984) 1.825 2.600 ( 1.373 -0.691 0.984) 1.825 2.930 ( -6.310 2.775 0.163) 6.895 2.930 ( 6.310 2.775 0.163) 6.895 2.981 ( -5.628 -2.641 -0.648) 6.250 2.981 ( 5.628 -2.641 -0.648) 6.250 3.183 ( -2.165 1.877 1.808) 3.388 3.183 ( 2.165 1.877 1.808) 3.388 3.213 ( -1.738 -1.347 2.010) 2.979 3.213 ( 1.738 -1.347 2.010) 2.979 3.616 ( -3.546 6.528 -0.856) 7.478 3.616 ( 3.546 6.528 -0.856) 7.478 3.732 ( -2.346 -5.570 -0.385) 6.056 3.732 ( 2.346 -5.570 -0.385) 6.056 3.876 ( -1.848 0.816 -0.063) 2.022 3.876 ( 1.848 0.816 -0.063) 2.022 3.893 ( -1.745 -1.020 -0.348) 2.051 3.893 ( 1.745 -1.020 -0.348) 2.051 8.559 ( -1.415 24.397 0.243) 24.439 8.559 ( 1.415 24.397 0.243) 24.439 8.611 ( -0.464 1.157 -0.115) 1.252 8.611 ( 0.464 1.157 -0.115) 1.252 8.630 ( -0.486 6.359 -0.249) 6.383 8.630 ( 0.486 6.359 -0.249) 6.383 9.104 ( -1.825 -25.808 -0.130) 25.873 9.104 ( 1.825 -25.808 -0.130) 25.873 9.749 ( -0.032 17.331 0.225) 17.332 9.749 ( 0.032 17.331 0.225) 17.332 10.086 ( -0.231 -17.195 0.797) 17.215 10.086 ( 0.231 -17.195 0.797) 17.215 11.557 ( -3.567 11.105 2.868) 12.011 11.557 ( 3.567 11.105 2.868) 12.011 11.787 ( -1.697 -12.651 0.746) 12.786 11.787 ( 1.697 -12.651 0.746) 12.786 12.474 ( -2.716 24.985 2.461) 25.253 12.474 ( 2.716 24.985 2.461) 25.253 12.900 ( -6.043 -12.066 -1.234) 13.551 12.900 ( 6.043 -12.066 -1.234) 13.551 13.069 ( -10.009 11.240 -3.014) 15.350 13.069 ( 10.009 11.240 -3.014) 15.350 13.419 ( -8.796 -18.588 -5.546) 21.299 13.419 ( 8.796 -18.588 -5.546) 21.299 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 0.000 0.000 8.289) 8.289 0.462 ( 0.000 0.000 9.585) 9.585 0.515 ( 0.000 0.000 -6.575) 6.575 0.580 ( 0.000 0.000 -1.103) 1.103 0.795 ( 0.000 0.000 9.022) 9.022 0.805 ( 0.000 0.000 0.731) 0.731 0.891 ( 0.000 0.000 0.263) 0.263 0.906 ( 0.000 0.000 -8.739) 8.739 0.918 ( 0.000 0.000 1.285) 1.285 0.948 ( 0.000 0.000 -1.564) 1.564 1.377 ( 0.000 0.000 0.167) 0.167 1.379 ( 0.000 0.000 -0.491) 0.491 1.448 ( 0.000 0.000 1.801) 1.801 1.489 ( 0.000 0.000 -1.552) 1.552 1.593 ( 0.000 0.000 -0.376) 0.376 1.616 ( 0.000 0.000 -2.003) 2.003 1.651 ( 0.000 0.000 2.256) 2.256 1.697 ( 0.000 0.000 -2.155) 2.155 1.772 ( 0.000 0.000 4.684) 4.684 1.832 ( 0.000 0.000 0.905) 0.905 1.843 ( 0.000 0.000 0.169) 0.169 1.855 ( 0.000 0.000 0.299) 0.299 1.863 ( 0.000 0.000 -0.502) 0.502 1.865 ( 0.000 0.000 -3.828) 3.828 1.967 ( 0.000 0.000 2.269) 2.269 2.006 ( 0.000 0.000 -1.297) 1.297 2.035 ( 0.000 0.000 -0.166) 0.166 2.038 ( 0.000 0.000 -0.258) 0.258 2.071 ( 0.000 0.000 3.384) 3.384 2.145 ( 0.000 0.000 -3.498) 3.498 2.300 ( 0.000 0.000 1.855) 1.855 2.303 ( 0.000 0.000 0.770) 0.770 2.379 ( 0.000 0.000 -0.783) 0.783 2.380 ( 0.000 0.000 -2.149) 2.149 2.417 ( 0.000 0.000 5.534) 5.534 2.472 ( 0.000 0.000 0.144) 0.144 2.486 ( 0.000 0.000 0.218) 0.218 2.548 ( 0.000 0.000 -5.061) 5.061 2.582 ( 0.000 0.000 0.449) 0.449 2.583 ( 0.000 0.000 2.961) 2.961 2.591 ( 0.000 0.000 -0.432) 0.432 2.627 ( 0.000 0.000 0.520) 0.520 2.632 ( 0.000 0.000 -1.553) 1.553 2.638 ( 0.000 0.000 -0.432) 0.432 2.786 ( 0.000 0.000 0.023) 0.023 2.788 ( 0.000 0.000 -0.141) 0.141 2.975 ( 0.000 0.000 1.982) 1.982 3.022 ( 0.000 0.000 -2.438) 2.438 3.164 ( 0.000 0.000 1.133) 1.133 3.183 ( 0.000 0.000 -0.634) 0.634 3.258 ( 0.000 0.000 5.459) 5.459 3.368 ( 0.000 0.000 -4.595) 4.595 3.492 ( 0.000 0.000 4.898) 4.898 3.601 ( 0.000 0.000 -5.160) 5.160 3.618 ( 0.000 0.000 0.199) 0.199 3.623 ( 0.000 0.000 -0.203) 0.203 3.997 ( 0.000 0.000 1.017) 1.017 4.017 ( 0.000 0.000 -0.792) 0.792 4.059 ( 0.000 0.000 0.521) 0.521 4.073 ( 0.000 0.000 -0.801) 0.801 6.339 ( 0.000 0.000 0.220) 0.220 6.343 ( 0.000 0.000 -0.134) 0.134 8.230 ( 0.000 0.000 0.185) 0.185 8.234 ( 0.000 0.000 -0.207) 0.207 8.534 ( 0.000 0.000 -0.157) 0.157 8.540 ( 0.000 0.000 -0.621) 0.621 9.083 ( 0.000 0.000 0.696) 0.696 9.092 ( 0.000 0.000 -0.117) 0.117 10.199 ( 0.000 0.000 -0.055) 0.055 10.201 ( 0.000 0.000 -0.285) 0.285 10.282 ( 0.000 0.000 16.510) 16.510 10.599 ( 0.000 0.000 0.407) 0.407 10.606 ( 0.000 0.000 -0.283) 0.283 10.670 ( 0.000 0.000 -20.803) 20.803 10.940 ( 0.000 0.000 0.260) 0.260 10.947 ( 0.000 0.000 -0.424) 0.424 12.189 ( 0.000 0.000 8.392) 8.392 12.333 ( 0.000 0.000 -4.610) 4.610 12.604 ( 0.000 0.000 -0.454) 0.454 12.606 ( 0.000 0.000 -1.179) 1.179 13.871 ( 0.000 0.000 8.440) 8.440 14.025 ( 0.000 0.000 -5.816) 5.816 14.062 ( 0.000 0.000 4.068) 4.068 14.162 ( 0.000 0.000 -5.818) 5.818 ======================= Grid point 91 (32/45) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 3.628 0.000 6.013) 7.022 0.424 ( -1.508 0.000 10.218) 10.328 0.514 ( -0.455 0.000 -4.427) 4.450 0.618 ( -2.773 0.000 -7.894) 8.367 0.712 ( -3.899 0.000 1.369) 4.132 0.756 ( -2.071 0.000 -3.217) 3.826 0.903 ( -0.995 0.000 0.715) 1.225 0.923 ( 7.572 0.000 9.908) 12.470 0.929 ( -1.622 0.000 -1.640) 2.307 1.048 ( 4.494 0.000 -2.341) 5.067 1.351 ( 0.198 0.000 2.302) 2.310 1.416 ( 0.651 0.000 -2.716) 2.793 1.429 ( -0.903 0.000 2.050) 2.240 1.472 ( -0.647 0.000 -2.250) 2.341 1.617 ( 2.737 0.000 0.844) 2.864 1.659 ( 2.548 0.000 -2.527) 3.589 1.673 ( 1.896 0.000 1.751) 2.581 1.709 ( 0.867 0.000 -1.719) 1.925 1.806 ( 0.164 0.000 2.212) 2.218 1.811 ( -1.115 0.000 0.799) 1.372 1.826 ( 0.767 0.000 1.493) 1.678 1.839 ( -1.349 0.000 0.518) 1.446 1.845 ( -1.314 0.000 -0.016) 1.314 1.900 ( 3.054 0.000 -3.746) 4.834 1.981 ( 1.108 0.000 1.290) 1.701 2.008 ( 0.125 0.000 -1.150) 1.157 2.031 ( -0.286 0.000 0.088) 0.299 2.034 ( -3.990 0.000 2.883) 4.923 2.035 ( -0.229 0.000 -0.318) 0.392 2.099 ( -4.188 0.000 -3.152) 5.242 2.287 ( -0.310 0.000 1.813) 1.840 2.307 ( 0.806 0.000 1.081) 1.349 2.343 ( -1.769 0.000 0.260) 1.788 2.371 ( -1.237 0.000 -0.936) 1.551 2.420 ( 0.461 0.000 3.295) 3.327 2.468 ( -1.318 0.000 0.004) 1.318 2.589 ( 0.600 0.000 0.457) 0.754 2.592 ( 6.441 0.000 2.716) 6.990 2.598 ( 0.587 0.000 -0.428) 0.727 2.621 ( -0.545 0.000 0.510) 0.746 2.625 ( 5.916 0.000 2.393) 6.381 2.631 ( -0.579 0.000 -0.423) 0.717 2.633 ( 4.429 0.000 -0.969) 4.534 2.697 ( 7.553 0.000 -4.945) 9.027 2.786 ( 0.037 0.000 -0.004) 0.037 2.788 ( -0.009 0.000 -0.119) 0.120 2.971 ( -0.102 0.000 0.970) 0.975 3.010 ( -1.192 0.000 -2.589) 2.850 3.100 ( -6.941 0.000 0.525) 6.961 3.118 ( -5.343 0.000 -1.065) 5.448 3.280 ( 2.053 0.000 3.761) 4.285 3.358 ( -0.653 0.000 -2.903) 2.975 3.476 ( -1.013 0.000 3.459) 3.604 3.559 ( -3.563 0.000 -3.809) 5.216 3.619 ( 0.041 0.000 0.141) 0.147 3.622 ( -0.074 0.000 -0.144) 0.161 4.000 ( 0.288 0.000 0.750) 0.803 4.014 ( -0.242 0.000 -0.475) 0.533 4.065 ( 0.375 0.000 0.221) 0.436 4.073 ( -0.017 0.000 -0.585) 0.586 6.339 ( 0.053 0.000 0.168) 0.176 6.342 ( -0.048 0.000 -0.083) 0.096 8.230 ( 0.057 0.000 0.129) 0.141 8.233 ( -0.054 0.000 -0.148) 0.158 8.521 ( -0.934 0.000 -0.431) 1.028 8.523 ( -1.197 0.000 -0.435) 1.274 9.084 ( 0.115 0.000 0.577) 0.588 9.090 ( -0.117 0.000 0.002) 0.117 10.199 ( 0.032 0.000 -0.090) 0.096 10.201 ( -0.033 0.000 -0.253) 0.255 10.308 ( 2.793 0.000 9.729) 10.122 10.570 ( -8.102 0.000 -14.892) 16.953 10.600 ( 0.097 0.000 0.309) 0.324 10.605 ( -0.100 0.000 -0.179) 0.205 10.941 ( 0.098 0.000 0.158) 0.186 10.946 ( -0.098 0.000 -0.326) 0.340 12.242 ( 4.644 0.000 7.670) 8.967 12.364 ( 2.616 0.000 -3.787) 4.603 12.516 ( -6.511 0.000 3.198) 7.254 12.558 ( -4.179 0.000 -1.543) 4.455 13.887 ( 1.458 0.000 7.343) 7.487 13.979 ( -2.665 0.000 0.285) 2.680 14.125 ( 3.873 0.000 -1.105) 4.028 14.193 ( 1.595 0.000 -6.550) 6.742 ======================= Grid point 92 (33/45) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( -6.364 0.000 1.070) 6.454 0.470 ( 6.364 0.000 1.070) 6.454 0.480 ( -3.034 0.000 0.952) 3.180 0.480 ( 3.034 0.000 0.952) 3.180 0.720 ( -1.488 0.000 -3.420) 3.730 0.720 ( 1.488 0.000 -3.420) 3.730 0.899 ( -0.846 0.000 -0.926) 1.254 0.899 ( 0.846 0.000 -0.926) 1.254 1.055 ( -3.799 0.000 5.387) 6.592 1.055 ( 3.799 0.000 5.387) 6.592 1.381 ( -2.235 0.000 1.180) 2.527 1.381 ( 2.235 0.000 1.180) 2.527 1.456 ( -1.519 0.000 -2.422) 2.859 1.456 ( 1.519 0.000 -2.422) 2.859 1.675 ( -1.654 0.000 -0.203) 1.667 1.675 ( 1.654 0.000 -0.203) 1.667 1.711 ( -1.144 0.000 0.064) 1.146 1.711 ( 1.144 0.000 0.064) 1.146 1.784 ( -0.305 0.000 -0.284) 0.417 1.784 ( 0.305 0.000 -0.284) 0.417 1.823 ( -0.334 0.000 0.392) 0.516 1.823 ( 0.334 0.000 0.392) 0.516 1.915 ( -5.381 0.000 2.999) 6.160 1.915 ( 5.381 0.000 2.999) 6.160 1.995 ( -4.899 0.000 -3.598) 6.078 1.995 ( 4.899 0.000 -3.598) 6.078 2.002 ( -0.783 0.000 -0.094) 0.789 2.002 ( 0.783 0.000 -0.094) 0.789 2.030 ( -0.220 0.000 -0.140) 0.261 2.030 ( 0.220 0.000 -0.140) 0.261 2.308 ( -1.712 0.000 1.180) 2.079 2.308 ( 1.712 0.000 1.180) 2.079 2.335 ( -1.790 0.000 1.263) 2.191 2.335 ( 1.790 0.000 1.263) 2.191 2.438 ( -1.268 0.000 0.442) 1.343 2.438 ( 1.268 0.000 0.442) 1.343 2.603 ( -0.636 0.000 0.338) 0.720 2.603 ( 0.636 0.000 0.338) 0.720 2.617 ( -0.649 0.000 -0.275) 0.705 2.617 ( 0.649 0.000 -0.275) 0.705 2.653 ( -1.317 0.000 2.993) 3.270 2.653 ( 1.317 0.000 2.993) 3.270 2.787 ( -0.033 0.000 -0.064) 0.072 2.787 ( 0.033 0.000 -0.064) 0.072 2.821 ( -5.372 0.000 1.168) 5.498 2.821 ( 5.372 0.000 1.168) 5.498 2.963 ( -2.672 0.000 -2.868) 3.919 2.963 ( 2.672 0.000 -2.868) 3.919 3.000 ( -1.239 0.000 -2.672) 2.946 3.000 ( 1.239 0.000 -2.672) 2.946 3.331 ( -2.298 0.000 1.615) 2.809 3.331 ( 2.298 0.000 1.615) 2.809 3.487 ( -2.567 0.000 -1.068) 2.780 3.487 ( 2.567 0.000 -1.068) 2.780 3.620 ( -0.081 0.000 -0.000) 0.081 3.620 ( 0.081 0.000 -0.000) 0.081 4.008 ( -0.356 0.000 0.144) 0.384 4.008 ( 0.356 0.000 0.144) 0.384 4.071 ( -0.216 0.000 -0.185) 0.284 4.071 ( 0.216 0.000 -0.185) 0.284 6.341 ( -0.072 0.000 0.042) 0.083 6.341 ( 0.072 0.000 0.042) 0.083 8.232 ( -0.079 0.000 -0.009) 0.080 8.232 ( 0.079 0.000 -0.009) 0.080 8.509 ( -0.041 0.000 -0.555) 0.557 8.509 ( 0.041 0.000 -0.555) 0.557 9.087 ( -0.164 0.000 0.290) 0.333 9.087 ( 0.164 0.000 0.290) 0.333 10.200 ( -0.046 0.000 -0.173) 0.179 10.200 ( 0.046 0.000 -0.173) 0.179 10.406 ( -6.828 0.000 -3.184) 7.534 10.406 ( 6.828 0.000 -3.184) 7.534 10.602 ( -0.140 0.000 0.067) 0.155 10.602 ( 0.140 0.000 0.067) 0.155 10.943 ( -0.138 0.000 -0.086) 0.163 10.943 ( 0.138 0.000 -0.086) 0.163 12.354 ( -5.480 0.000 5.234) 7.578 12.354 ( 5.480 0.000 5.234) 7.578 12.466 ( -3.745 0.000 -1.575) 4.063 12.466 ( 3.745 0.000 -1.575) 4.063 13.927 ( -2.344 0.000 4.265) 4.867 13.927 ( 2.344 0.000 4.265) 4.867 14.190 ( -1.966 0.000 -4.263) 4.695 14.190 ( 1.966 0.000 -4.263) 4.695 ======================= Grid point 95 (34/45) ======================= q-point: ( 0.00 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.000 4.995 8.427) 9.797 0.562 ( 0.000 9.938 5.758) 11.485 0.648 ( 0.000 8.756 -2.136) 9.013 0.676 ( 0.000 10.379 -3.350) 10.906 0.820 ( 0.000 6.072 5.359) 8.099 0.841 ( 0.000 4.125 -1.246) 4.309 0.865 ( 0.000 4.693 1.083) 4.816 0.902 ( 0.000 0.755 -6.333) 6.378 1.057 ( 0.000 9.009 -0.290) 9.013 1.062 ( 0.000 9.880 0.170) 9.882 1.353 ( 0.000 -1.998 0.412) 2.040 1.361 ( 0.000 -1.571 -0.808) 1.767 1.437 ( 0.000 -0.232 1.506) 1.523 1.468 ( 0.000 -1.749 -1.177) 2.108 1.572 ( 0.000 -1.745 -1.135) 2.082 1.582 ( 0.000 -2.928 -1.806) 3.440 1.682 ( 0.000 1.934 2.568) 3.215 1.719 ( 0.000 -2.070 1.056) 2.323 1.759 ( 0.000 2.523 0.563) 2.585 1.790 ( 0.000 -3.695 1.016) 3.832 1.814 ( 0.000 -2.842 -0.104) 2.844 1.829 ( 0.000 -2.416 -2.738) 3.651 1.899 ( 0.000 3.351 0.197) 3.357 1.910 ( 0.000 3.118 -0.948) 3.259 1.946 ( 0.000 -2.504 1.247) 2.798 1.970 ( 0.000 -3.453 -1.096) 3.623 2.025 ( 0.000 1.704 2.059) 2.673 2.058 ( 0.000 4.139 -0.689) 4.196 2.119 ( 0.000 2.520 3.489) 4.303 2.192 ( 0.000 2.181 -3.399) 4.039 2.281 ( 0.000 -5.695 -0.781) 5.748 2.292 ( 0.000 -7.037 -1.720) 7.244 2.326 ( 0.000 1.623 3.058) 3.462 2.367 ( 0.000 1.735 -0.656) 1.854 2.398 ( 0.000 -1.390 4.817) 5.014 2.457 ( 0.000 -1.309 0.513) 1.406 2.495 ( 0.000 0.968 0.790) 1.250 2.520 ( 0.000 -3.903 1.615) 4.224 2.548 ( 0.000 0.582 -2.682) 2.745 2.557 ( 0.000 -4.146 -0.851) 4.233 2.590 ( 0.000 0.514 -0.020) 0.514 2.594 ( 0.000 -0.400 -0.876) 0.963 2.630 ( 0.000 -0.602 -0.022) 0.602 2.638 ( 0.000 0.167 -1.117) 1.130 2.883 ( 0.000 2.900 0.283) 2.913 2.891 ( 0.000 6.203 -0.593) 6.232 2.945 ( 0.000 0.153 1.998) 2.004 2.996 ( 0.000 -2.931 -2.633) 3.940 3.145 ( 0.000 -2.019 0.563) 2.096 3.152 ( 0.000 -0.279 -0.110) 0.300 3.258 ( 0.000 0.830 6.060) 6.117 3.378 ( 0.000 1.793 -5.406) 5.696 3.442 ( 0.000 -3.807 4.317) 5.756 3.512 ( 0.000 -6.522 -1.747) 6.752 3.671 ( 0.000 4.135 0.604) 4.179 3.681 ( 0.000 5.043 -0.341) 5.055 3.972 ( 0.000 -2.356 0.966) 2.546 3.991 ( 0.000 -2.109 -0.931) 2.305 4.034 ( 0.000 -2.589 0.601) 2.658 4.048 ( 0.000 -2.503 -0.751) 2.613 6.628 ( 0.000 27.431 2.234) 27.522 6.711 ( 0.000 31.964 -6.760) 32.671 8.301 ( 0.000 6.740 0.123) 6.741 8.304 ( 0.000 6.681 -0.166) 6.683 8.540 ( 0.000 0.713 -0.179) 0.735 8.544 ( 0.000 0.581 -0.484) 0.756 9.122 ( 0.000 4.172 0.604) 4.216 9.130 ( 0.000 4.062 -0.122) 4.063 10.088 ( 0.000 -11.477 9.543) 14.926 10.211 ( 0.000 -2.212 -2.447) 3.299 10.308 ( 0.000 4.183 2.688) 4.973 10.419 ( 0.000 -8.323 -6.418) 10.510 10.843 ( 0.000 21.401 1.538) 21.456 10.888 ( 0.000 15.217 -2.778) 15.469 11.099 ( 0.000 15.625 3.328) 15.975 11.232 ( 0.000 26.010 -11.260) 28.342 12.110 ( 0.000 -7.764 7.998) 11.147 12.261 ( 0.000 -6.937 -5.664) 8.956 12.531 ( 0.000 -7.262 -0.270) 7.267 12.550 ( 0.000 -4.687 -3.461) 5.827 13.819 ( 0.000 -5.515 8.337) 9.996 13.968 ( 0.000 -6.018 -5.553) 8.188 13.994 ( 0.000 -7.092 4.306) 8.297 14.103 ( 0.000 -6.090 -6.395) 8.831 ======================= Grid point 96 (35/45) ======================= q-point: ( 0.25 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -1.069 5.757 8.758) 10.535 0.611 ( 2.941 13.258 3.152) 13.941 0.633 ( -4.784 5.361 -2.587) 7.637 0.683 ( 1.241 7.633 -4.594) 8.995 0.795 ( -2.009 11.462 0.251) 11.639 0.810 ( -1.127 6.892 -2.429) 7.394 0.875 ( 2.064 1.258 3.029) 3.875 0.901 ( -1.019 0.145 -1.346) 1.694 1.066 ( 2.386 9.161 3.090) 9.958 1.126 ( 3.045 7.347 -1.313) 8.061 1.340 ( 0.424 -0.890 1.782) 2.037 1.387 ( 0.405 -2.149 -1.843) 2.859 1.428 ( -0.177 0.216 1.396) 1.424 1.459 ( -0.211 -0.959 -1.785) 2.037 1.588 ( 2.296 -2.428 0.367) 3.362 1.622 ( 2.311 -2.638 -2.355) 4.224 1.708 ( 2.008 0.794 1.950) 2.909 1.739 ( 1.209 -2.234 0.138) 2.544 1.773 ( -1.274 -2.428 0.408) 2.772 1.776 ( 0.232 0.612 0.492) 0.819 1.802 ( 0.461 -1.848 0.998) 2.151 1.852 ( 1.723 -2.011 -2.411) 3.581 1.880 ( -1.286 2.048 0.493) 2.468 1.887 ( -1.106 3.026 -0.335) 3.239 1.950 ( -0.701 -1.772 -0.132) 1.910 1.957 ( -1.324 -2.984 -0.713) 3.341 2.035 ( 1.081 2.523 1.666) 3.211 2.064 ( 0.565 3.645 -0.766) 3.767 2.106 ( -1.367 3.151 2.783) 4.421 2.164 ( -2.744 3.158 -2.833) 5.053 2.264 ( -0.831 -4.574 -0.250) 4.655 2.282 ( -0.729 -6.148 -1.831) 6.456 2.320 ( 0.090 0.733 3.319) 3.400 2.360 ( -0.909 0.539 0.539) 1.186 2.393 ( -0.396 -0.623 3.103) 3.189 2.438 ( -2.245 -1.162 0.308) 2.546 2.535 ( 3.555 -4.200 2.697) 6.128 2.558 ( 3.136 -3.939 -0.074) 5.036 2.580 ( 1.369 -1.446 0.475) 2.047 2.588 ( 0.576 -1.016 -0.109) 1.173 2.620 ( 0.780 -0.910 0.100) 1.203 2.621 ( -0.129 -0.756 0.012) 0.767 2.640 ( 5.806 1.018 1.489) 6.080 2.703 ( 7.542 1.172 -4.920) 9.081 2.889 ( 0.667 4.486 -0.063) 4.536 2.894 ( 0.834 5.779 -0.642) 5.874 2.929 ( -0.991 -1.998 0.963) 2.429 2.974 ( -1.790 -3.265 -2.815) 4.668 3.111 ( -4.538 1.517 1.259) 4.948 3.129 ( -3.970 2.007 -0.334) 4.461 3.257 ( 1.512 -1.339 3.636) 4.159 3.344 ( -1.981 -0.375 -4.306) 4.755 3.422 ( -1.654 -3.987 3.713) 5.694 3.479 ( -3.009 -6.020 -1.375) 6.869 3.671 ( 0.082 4.273 0.438) 4.296 3.679 ( -0.188 4.905 -0.287) 4.917 3.976 ( 0.407 -2.192 0.721) 2.343 3.991 ( -0.121 -2.001 -0.640) 2.105 4.037 ( 0.280 -2.759 0.369) 2.797 4.047 ( -0.109 -2.637 -0.566) 2.699 6.634 ( 0.638 27.860 1.442) 27.904 6.690 ( -1.711 31.036 -4.454) 31.400 8.302 ( 0.065 6.758 0.074) 6.759 8.304 ( -0.011 6.717 -0.148) 6.719 8.529 ( -0.850 0.823 -0.421) 1.256 8.530 ( -1.039 0.809 -0.423) 1.383 9.124 ( 0.127 4.184 0.507) 4.216 9.129 ( -0.079 4.106 -0.006) 4.107 10.110 ( 1.971 -10.593 5.306) 12.010 10.197 ( -1.310 -4.019 -2.592) 4.959 10.319 ( 1.095 3.484 2.189) 4.258 10.399 ( -1.882 -5.809 -4.815) 7.776 10.858 ( 1.433 24.140 0.760) 24.194 10.893 ( 0.334 19.170 -2.584) 19.347 11.084 ( -1.085 13.659 2.277) 13.890 11.166 ( -5.171 22.616 -6.690) 24.145 12.156 ( 4.063 -8.498 7.064) 11.774 12.282 ( 1.413 -8.079 -4.760) 9.483 12.459 ( -5.875 -5.142 1.855) 8.025 12.493 ( -3.801 -6.221 -1.669) 7.479 13.834 ( 1.386 -5.608 7.312) 9.319 13.922 ( -2.557 -6.023 0.806) 6.593 14.052 ( 3.481 -7.429 -1.406) 8.324 14.122 ( 0.911 -7.107 -6.688) 9.801 ======================= Grid point 97 (36/45) ======================= q-point: (-0.50 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( -4.640 5.333 2.429) 7.475 0.514 ( 4.640 5.333 2.429) 7.475 0.668 ( -2.243 12.435 -1.643) 12.742 0.668 ( 2.243 12.435 -1.643) 12.742 0.789 ( -0.509 8.498 -0.138) 8.515 0.789 ( 0.509 8.498 -0.138) 8.515 0.891 ( -0.346 0.751 -1.271) 1.516 0.891 ( 0.346 0.751 -1.271) 1.516 1.132 ( -2.496 7.199 3.238) 8.279 1.132 ( 2.496 7.199 3.238) 8.279 1.366 ( -1.755 -1.139 0.261) 2.109 1.366 ( 1.755 -1.139 0.261) 2.109 1.449 ( -1.253 -0.310 -1.242) 1.791 1.449 ( 1.253 -0.310 -1.242) 1.791 1.639 ( -1.426 -2.904 -0.310) 3.251 1.639 ( 1.426 -2.904 -0.310) 3.251 1.742 ( -0.787 -2.614 0.733) 2.827 1.742 ( 0.787 -2.614 0.733) 2.827 1.756 ( -0.566 -0.131 -0.574) 0.816 1.756 ( 0.566 -0.131 -0.574) 0.816 1.847 ( -1.733 1.646 0.526) 2.447 1.847 ( 1.733 1.646 0.526) 2.447 1.889 ( -1.724 -0.780 -0.167) 1.900 1.889 ( 1.724 -0.780 -0.167) 1.900 1.923 ( -1.042 -1.145 -0.248) 1.568 1.923 ( 1.042 -1.145 -0.248) 1.568 2.065 ( -1.440 2.570 0.509) 2.989 2.065 ( 1.440 2.570 0.509) 2.989 2.100 ( -2.465 4.517 -1.030) 5.248 2.100 ( 2.465 4.517 -1.030) 5.248 2.266 ( -0.757 -5.220 -0.712) 5.322 2.266 ( 0.757 -5.220 -0.712) 5.322 2.335 ( -1.247 0.169 2.781) 3.053 2.335 ( 1.247 0.169 2.781) 3.053 2.399 ( -1.182 -1.220 0.772) 1.866 2.399 ( 1.182 -1.220 0.772) 1.866 2.582 ( -0.722 -4.083 2.024) 4.614 2.582 ( 0.722 -4.083 2.024) 4.614 2.604 ( -1.261 -1.277 0.510) 1.866 2.604 ( 1.261 -1.277 0.510) 1.866 2.608 ( -1.105 -1.278 0.001) 1.690 2.608 ( 1.105 -1.278 0.001) 1.690 2.787 ( -2.777 1.539 0.016) 3.175 2.787 ( 2.777 1.539 0.016) 3.175 2.919 ( -1.214 -3.958 -1.441) 4.384 2.919 ( 1.214 -3.958 -1.441) 4.384 2.956 ( -4.867 7.195 1.177) 8.766 2.956 ( 4.867 7.195 1.177) 8.766 3.001 ( -5.364 1.523 -3.144) 6.402 3.001 ( 5.364 1.523 -3.144) 6.402 3.309 ( -2.482 -1.226 0.281) 2.783 3.309 ( 2.482 -1.226 0.281) 2.783 3.415 ( -2.065 -5.462 0.425) 5.855 3.415 ( 2.065 -5.462 0.425) 5.855 3.675 ( -0.240 4.572 0.011) 4.578 3.675 ( 0.240 4.572 0.011) 4.578 3.985 ( -0.400 -1.980 0.077) 2.021 3.985 ( 0.400 -1.980 0.077) 2.021 4.043 ( -0.271 -2.820 -0.125) 2.836 4.043 ( 0.271 -2.820 -0.125) 2.836 6.655 ( -1.452 29.190 -0.862) 29.239 6.655 ( 1.452 29.190 -0.862) 29.239 8.303 ( -0.060 6.770 -0.050) 6.770 8.303 ( 0.060 6.770 -0.050) 6.770 8.517 ( -0.030 0.939 -0.552) 1.090 8.517 ( 0.030 0.939 -0.552) 1.090 9.127 ( -0.146 4.172 0.259) 4.183 9.127 ( 0.146 4.172 0.259) 4.183 10.158 ( -2.400 -7.932 -0.925) 8.339 10.158 ( 2.400 -7.932 -0.925) 8.339 10.353 ( -2.162 -0.023 -0.541) 2.229 10.353 ( 2.162 -0.023 -0.541) 2.229 10.889 ( -1.049 26.564 -1.399) 26.622 10.889 ( 1.049 26.564 -1.399) 26.622 11.084 ( -1.870 13.543 -0.392) 13.677 11.084 ( 1.870 13.543 -0.392) 13.677 12.254 ( -4.612 -9.797 3.331) 11.329 12.254 ( 4.612 -9.797 3.331) 11.329 12.417 ( -2.563 -4.819 -0.927) 5.537 12.417 ( 2.563 -4.819 -0.927) 5.537 13.872 ( -2.251 -5.792 4.468) 7.654 13.872 ( 2.251 -5.792 4.468) 7.654 14.112 ( -1.964 -7.837 -4.493) 9.245 14.112 ( 1.964 -7.837 -4.493) 9.245 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.00 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.000 7.689 6.372) 9.986 0.680 ( 0.000 5.862 6.200) 8.533 0.788 ( 0.000 5.051 -0.398) 5.067 0.789 ( 0.000 6.562 -3.906) 7.636 0.916 ( 0.000 3.193 -2.762) 4.222 0.926 ( 0.000 5.835 -3.358) 6.732 1.104 ( 0.000 15.366 1.062) 15.402 1.122 ( 0.000 15.206 -1.007) 15.239 1.228 ( 0.000 7.769 1.739) 7.961 1.251 ( 0.000 9.392 -0.150) 9.393 1.322 ( 0.000 -0.821 0.193) 0.844 1.338 ( 0.000 0.151 -1.305) 1.313 1.446 ( 0.000 0.150 0.664) 0.680 1.466 ( 0.000 3.623 -0.883) 3.729 1.530 ( 0.000 -2.055 -1.171) 2.365 1.541 ( 0.000 -1.424 -1.892) 2.368 1.639 ( 0.000 -5.081 1.889) 5.421 1.641 ( 0.000 -5.681 1.675) 5.923 1.735 ( 0.000 -5.141 -0.014) 5.141 1.743 ( 0.000 -2.828 0.374) 2.853 1.787 ( 0.000 -1.199 -0.227) 1.220 1.813 ( 0.000 0.510 -1.787) 1.859 1.919 ( 0.000 0.970 0.770) 1.239 1.926 ( 0.000 -1.097 -0.246) 1.124 1.945 ( 0.000 0.545 0.015) 0.545 1.955 ( 0.000 0.879 -0.702) 1.125 2.073 ( 0.000 2.648 3.649) 4.508 2.123 ( 0.000 -3.216 2.648) 4.166 2.143 ( 0.000 4.240 -1.691) 4.565 2.161 ( 0.000 -5.190 -0.727) 5.240 2.213 ( 0.000 0.644 -1.088) 1.264 2.215 ( 0.000 1.732 -0.947) 1.973 2.354 ( 0.000 -0.217 0.735) 0.766 2.357 ( 0.000 -2.350 1.624) 2.857 2.370 ( 0.000 -0.830 5.638) 5.698 2.444 ( 0.000 -1.118 -0.724) 1.332 2.455 ( 0.000 -2.710 0.447) 2.747 2.468 ( 0.000 -3.033 0.185) 3.039 2.547 ( 0.000 2.350 0.783) 2.477 2.570 ( 0.000 0.567 0.191) 0.598 2.587 ( 0.000 0.571 0.038) 0.573 2.602 ( 0.000 0.804 -1.025) 1.303 2.615 ( 0.000 -1.140 0.096) 1.144 2.648 ( 0.000 0.716 -4.008) 4.072 2.771 ( 0.000 -8.294 1.317) 8.398 2.813 ( 0.000 -9.536 -2.718) 9.916 3.052 ( 0.000 5.120 0.210) 5.125 3.056 ( 0.000 5.604 0.004) 5.604 3.148 ( 0.000 1.553 1.057) 1.878 3.174 ( 0.000 2.253 -1.298) 2.600 3.307 ( 0.000 4.498 7.265) 8.545 3.376 ( 0.000 -2.294 2.371) 3.299 3.417 ( 0.000 -3.191 -0.399) 3.216 3.446 ( 0.000 4.614 -5.219) 6.966 3.749 ( 0.000 3.691 1.293) 3.911 3.771 ( 0.000 3.851 -0.680) 3.911 3.919 ( 0.000 -3.148 1.031) 3.312 3.945 ( 0.000 -2.962 -1.427) 3.288 3.970 ( 0.000 -3.702 0.854) 3.799 3.988 ( 0.000 -3.394 -0.803) 3.488 7.248 ( 0.000 35.625 3.646) 35.811 7.360 ( 0.000 34.744 -7.579) 35.561 8.444 ( 0.000 7.385 0.155) 7.386 8.447 ( 0.000 7.482 -0.207) 7.485 8.561 ( 0.000 1.474 -0.095) 1.478 8.564 ( 0.000 1.494 -0.398) 1.546 9.243 ( 0.000 8.726 0.331) 8.733 9.247 ( 0.000 8.473 -0.072) 8.473 9.821 ( 0.000 -16.153 8.321) 18.171 9.985 ( 0.000 -18.272 -6.829) 19.506 10.391 ( 0.000 2.933 0.504) 2.976 10.405 ( 0.000 1.795 -0.794) 1.963 11.180 ( 0.000 14.371 5.167) 15.272 11.261 ( 0.000 19.781 -2.612) 19.953 11.531 ( 0.000 28.031 9.171) 29.493 11.719 ( 0.000 21.281 -8.832) 23.042 11.955 ( 0.000 -5.472 7.761) 9.496 12.126 ( 0.000 -5.855 -6.199) 8.527 12.355 ( 0.000 -10.342 2.141) 10.562 12.505 ( 0.000 2.947 -15.642) 15.918 13.661 ( 0.000 -11.184 7.933) 13.712 13.795 ( 0.000 -12.293 -4.910) 13.237 13.803 ( 0.000 -12.799 5.094) 13.775 13.941 ( 0.000 -10.724 -7.924) 13.334 ======================= Grid point 101 (38/45) ======================= q-point: ( 0.25 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -0.089 8.570 6.466) 10.737 0.727 ( -2.780 6.164 -1.592) 6.946 0.767 ( 3.611 5.626 4.411) 8.009 0.819 ( 1.810 6.925 -2.816) 7.692 0.892 ( -1.894 4.877 -1.947) 5.583 0.910 ( -1.626 2.944 -1.938) 3.881 1.110 ( 0.375 16.146 -0.192) 16.152 1.116 ( -0.056 16.246 -0.937) 16.273 1.236 ( 1.308 7.284 1.893) 7.639 1.275 ( 1.495 7.080 -0.939) 7.297 1.325 ( 0.709 -0.599 1.089) 1.431 1.366 ( 0.917 0.431 -2.000) 2.242 1.444 ( 0.217 1.273 0.925) 1.589 1.464 ( 0.083 3.025 -0.444) 3.059 1.545 ( 1.909 -1.636 -0.321) 2.534 1.573 ( 2.086 -2.424 -2.458) 4.034 1.627 ( -0.367 -6.368 1.622) 6.581 1.641 ( -0.585 -6.160 0.551) 6.213 1.725 ( -0.693 -4.008 0.679) 4.124 1.741 ( -0.711 -3.669 -0.393) 3.757 1.807 ( 1.924 -0.997 0.798) 2.309 1.837 ( 1.623 -0.319 -1.541) 2.260 1.919 ( 0.326 2.414 0.278) 2.451 1.920 ( 0.227 0.842 0.143) 0.884 1.949 ( 0.100 1.009 0.545) 1.151 1.964 ( 0.309 1.319 -0.843) 1.596 2.071 ( -0.627 1.285 1.676) 2.203 2.102 ( -1.405 -1.915 0.462) 2.420 2.133 ( -0.354 -0.699 0.958) 1.237 2.165 ( 0.101 -3.655 -1.187) 3.844 2.203 ( -0.585 2.007 -0.360) 2.122 2.213 ( -0.444 2.456 -0.632) 2.575 2.341 ( -0.513 0.888 3.329) 3.483 2.359 ( -1.006 -0.723 4.288) 4.463 2.404 ( 0.935 0.113 -0.458) 1.048 2.422 ( -1.629 -1.415 0.425) 2.200 2.451 ( 1.583 -3.885 1.526) 4.464 2.479 ( 1.333 -3.275 -0.902) 3.649 2.575 ( 0.544 0.667 0.673) 1.093 2.583 ( -0.087 0.305 0.279) 0.422 2.601 ( -0.575 -1.250 -0.065) 1.377 2.608 ( -0.069 -0.142 -0.395) 0.425 2.660 ( 7.834 0.882 1.611) 8.047 2.719 ( 6.931 -0.216 -4.310) 8.165 2.778 ( 0.886 -8.054 0.547) 8.121 2.808 ( -0.423 -8.377 -2.326) 8.705 3.018 ( -1.716 4.202 -0.111) 4.540 3.034 ( -2.227 4.445 -1.429) 5.173 3.155 ( -0.312 2.294 2.642) 3.513 3.210 ( -0.386 5.238 -1.922) 5.593 3.256 ( -1.988 1.511 5.325) 5.882 3.330 ( -3.591 -1.598 -0.193) 3.936 3.381 ( -1.887 -1.031 1.491) 2.617 3.421 ( -2.849 2.414 -3.079) 4.840 3.752 ( 0.246 3.757 0.911) 3.873 3.767 ( -0.325 3.830 -0.496) 3.876 3.928 ( 0.771 -2.871 0.770) 3.071 3.947 ( 0.129 -2.682 -1.036) 2.878 3.969 ( -0.090 -4.075 0.605) 4.121 3.982 ( -0.499 -3.751 -0.647) 3.839 7.259 ( 1.132 35.729 2.411) 35.829 7.337 ( -1.952 35.196 -5.321) 35.649 8.445 ( 0.106 7.405 0.074) 7.406 8.447 ( 0.002 7.447 -0.172) 7.448 8.553 ( -0.636 1.657 -0.286) 1.798 8.554 ( -0.760 1.721 -0.407) 1.925 9.245 ( 0.106 8.686 0.295) 8.692 9.248 ( -0.005 8.510 0.010) 8.510 9.847 ( 2.301 -16.362 5.165) 17.311 9.961 ( -2.163 -17.814 -5.355) 18.727 10.397 ( 0.445 2.816 0.428) 2.883 10.407 ( 0.109 2.011 -0.546) 2.086 11.227 ( 4.363 15.309 5.656) 16.894 11.315 ( 4.510 18.520 -2.285) 19.198 11.497 ( -2.703 30.277 7.699) 31.358 11.663 ( -5.269 24.047 -7.305) 25.678 11.986 ( 2.877 -5.854 4.663) 8.019 12.128 ( -0.504 -5.714 -7.212) 9.215 12.325 ( -2.484 -9.036 1.140) 9.440 12.398 ( -7.634 -0.207 -7.659) 10.816 13.674 ( 1.182 -11.318 7.149) 13.439 13.751 ( -2.228 -12.025 2.098) 12.408 13.855 ( 2.891 -13.137 -1.915) 13.587 13.940 ( -0.505 -11.821 -7.508) 14.013 ======================= Grid point 102 (39/45) ======================= q-point: (-0.50 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -2.997 8.503 2.598) 9.382 0.649 ( 2.997 8.503 2.598) 9.382 0.837 ( -1.334 7.593 -2.768) 8.191 0.837 ( 1.334 7.593 -2.768) 8.191 0.868 ( -1.282 2.303 1.608) 3.087 0.868 ( 1.282 2.303 1.608) 3.087 1.116 ( -0.298 16.908 -1.211) 16.954 1.116 ( 0.298 16.908 -1.211) 16.954 1.276 ( -1.713 6.036 1.605) 6.476 1.276 ( 1.713 6.036 1.605) 6.476 1.351 ( -1.786 -0.145 -1.654) 2.439 1.351 ( 1.786 -0.145 -1.654) 2.439 1.461 ( -0.822 2.139 0.627) 2.376 1.461 ( 0.822 2.139 0.627) 2.376 1.588 ( -1.310 -2.161 -0.759) 2.638 1.588 ( 1.310 -2.161 -0.759) 2.638 1.628 ( -0.530 -6.972 0.210) 6.995 1.628 ( 0.530 -6.972 0.210) 6.995 1.720 ( -0.673 -3.670 -0.402) 3.753 1.720 ( 0.673 -3.670 -0.402) 3.753 1.844 ( -0.999 -1.611 0.489) 1.958 1.844 ( 0.999 -1.611 0.489) 1.958 1.934 ( -1.199 3.237 0.978) 3.587 1.934 ( 1.199 3.237 0.978) 3.587 1.955 ( -1.382 3.096 -0.354) 3.409 1.955 ( 1.382 3.096 -0.354) 3.409 2.067 ( -1.091 -2.416 -1.268) 2.939 2.067 ( 1.091 -2.416 -1.268) 2.939 2.150 ( -1.323 -1.581 1.203) 2.387 2.150 ( 1.323 -1.581 1.203) 2.387 2.202 ( -0.462 2.507 -0.356) 2.574 2.202 ( 0.462 2.507 -0.356) 2.574 2.340 ( -0.538 0.261 3.822) 3.869 2.340 ( 0.538 0.261 3.822) 3.869 2.400 ( -0.262 0.157 -0.406) 0.508 2.400 ( 0.262 0.157 -0.406) 0.508 2.490 ( -0.992 -4.484 1.239) 4.756 2.490 ( 0.992 -4.484 1.239) 4.756 2.587 ( -0.734 -0.675 0.203) 1.018 2.587 ( 0.734 -0.675 0.203) 1.018 2.593 ( -0.963 -0.414 -0.013) 1.049 2.593 ( 0.963 -0.414 -0.013) 1.049 2.779 ( -1.743 -7.732 -0.752) 7.962 2.779 ( 1.743 -7.732 -0.752) 7.962 2.835 ( -1.374 1.767 -0.561) 2.307 2.835 ( 1.374 1.767 -0.561) 2.307 2.995 ( -0.426 0.042 -1.944) 1.991 2.995 ( 0.426 0.042 -1.944) 1.991 3.124 ( -0.822 6.162 2.290) 6.624 3.124 ( 0.822 6.162 2.290) 6.624 3.298 ( -1.272 -0.891 -1.302) 2.027 3.298 ( 1.272 -0.891 -1.302) 2.027 3.360 ( -1.340 1.573 0.990) 2.291 3.360 ( 1.340 1.573 0.990) 2.291 3.759 ( -0.419 3.808 0.105) 3.832 3.759 ( 0.419 3.808 0.105) 3.832 3.943 ( -0.567 -2.296 0.072) 2.366 3.943 ( 0.567 -2.296 0.072) 2.366 3.971 ( -0.431 -4.474 -0.200) 4.499 3.971 ( 0.431 -4.474 -0.200) 4.499 7.293 ( -2.078 35.726 -0.976) 35.800 7.293 ( 2.078 35.726 -0.976) 35.800 8.447 ( -0.050 7.432 -0.067) 7.433 8.447 ( 0.050 7.432 -0.067) 7.433 8.544 ( -0.014 1.856 -0.458) 1.912 8.544 ( 0.014 1.856 -0.458) 1.912 9.247 ( -0.080 8.598 0.175) 8.600 9.247 ( 0.080 8.598 0.175) 8.600 9.905 ( -3.050 -16.968 -0.899) 17.263 9.905 ( 3.050 -16.968 -0.899) 17.263 10.405 ( -0.289 2.475 0.026) 2.492 10.405 ( 0.289 2.475 0.026) 2.492 11.332 ( -4.481 15.742 5.740) 17.345 11.332 ( 4.481 15.742 5.740) 17.345 11.526 ( -6.698 31.173 -3.877) 32.119 11.526 ( 6.698 31.173 -3.877) 32.119 12.068 ( -4.725 -5.815 -2.506) 7.901 12.068 ( 4.725 -5.815 -2.506) 7.901 12.301 ( -1.509 -6.368 -0.428) 6.559 12.301 ( 1.509 -6.368 -0.428) 6.559 13.707 ( -1.973 -11.622 4.962) 12.790 13.707 ( 1.973 -11.622 4.962) 12.790 13.911 ( -2.272 -13.076 -5.132) 14.229 13.911 ( 2.272 -13.076 -5.132) 14.229 ======================= Grid point 105 (40/45) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.000 8.397 4.544) 9.548 0.818 ( 0.000 8.723 5.176) 10.143 0.912 ( 0.000 6.220 -4.510) 7.683 0.916 ( 0.000 8.323 -1.469) 8.452 1.017 ( 0.000 7.144 0.037) 7.145 1.052 ( 0.000 6.852 -3.493) 7.691 1.241 ( 0.000 -1.463 1.339) 1.983 1.263 ( 0.000 0.195 -1.018) 1.036 1.294 ( 0.000 2.854 0.775) 2.957 1.319 ( 0.000 -0.035 -1.602) 1.602 1.404 ( 0.000 2.375 0.375) 2.405 1.423 ( 0.000 2.652 -1.484) 3.039 1.497 ( 0.000 4.369 3.185) 5.407 1.515 ( 0.000 -1.801 0.234) 1.816 1.536 ( 0.000 1.635 0.499) 1.709 1.537 ( 0.000 -3.483 -1.113) 3.657 1.547 ( 0.000 -0.678 -0.225) 0.714 1.575 ( 0.000 5.989 -3.393) 6.883 1.642 ( 0.000 -3.087 1.013) 3.249 1.683 ( 0.000 -2.141 -1.926) 2.880 1.767 ( 0.000 0.480 1.546) 1.619 1.791 ( 0.000 -0.937 -0.715) 1.178 1.906 ( 0.000 -2.379 0.796) 2.508 1.925 ( 0.000 -1.130 -1.158) 1.618 1.954 ( 0.000 0.015 0.184) 0.185 1.960 ( 0.000 1.044 0.369) 1.107 2.041 ( 0.000 -2.733 2.656) 3.811 2.089 ( 0.000 -2.583 -2.012) 3.274 2.158 ( 0.000 4.492 3.122) 5.471 2.209 ( 0.000 1.822 -0.129) 1.827 2.235 ( 0.000 2.108 0.240) 2.122 2.245 ( 0.000 0.013 -0.545) 0.545 2.333 ( 0.000 -1.205 3.398) 3.605 2.346 ( 0.000 1.117 2.671) 2.895 2.364 ( 0.000 -0.248 2.712) 2.723 2.386 ( 0.000 -4.665 2.258) 5.183 2.414 ( 0.000 -1.482 -0.758) 1.665 2.433 ( 0.000 -0.931 -0.501) 1.058 2.551 ( 0.000 -4.751 -0.528) 4.780 2.564 ( 0.000 -2.512 -0.799) 2.636 2.589 ( 0.000 0.451 0.881) 0.989 2.590 ( 0.000 0.274 -0.044) 0.277 2.618 ( 0.000 -0.205 -0.612) 0.646 2.625 ( 0.000 -3.138 -0.656) 3.206 2.678 ( 0.000 -2.090 -2.342) 3.139 2.689 ( 0.000 0.714 -3.196) 3.275 3.112 ( 0.000 1.789 1.825) 2.555 3.133 ( 0.000 2.402 0.621) 2.481 3.178 ( 0.000 1.300 0.935) 1.601 3.212 ( 0.000 1.280 -1.071) 1.669 3.356 ( 0.000 0.135 1.772) 1.777 3.375 ( 0.000 -0.182 0.152) 0.237 3.430 ( 0.000 6.581 5.072) 8.309 3.545 ( 0.000 5.480 -5.197) 7.552 3.799 ( 0.000 -2.302 0.697) 2.406 3.800 ( 0.000 1.262 0.862) 1.528 3.865 ( 0.000 -1.240 0.048) 1.241 3.876 ( 0.000 -3.864 -1.187) 4.042 3.915 ( 0.000 -1.722 0.903) 1.945 3.938 ( 0.000 -1.817 -1.156) 2.154 7.923 ( 0.000 34.975 3.039) 35.106 8.001 ( 0.000 32.654 -4.538) 32.968 8.557 ( 0.000 4.377 0.288) 4.387 8.562 ( 0.000 4.415 -0.244) 4.421 8.592 ( 0.000 1.715 0.018) 1.715 8.596 ( 0.000 1.725 -0.388) 1.768 9.454 ( 0.000 13.444 0.078) 13.445 9.455 ( 0.000 13.583 0.035) 13.584 9.484 ( 0.000 -19.464 5.302) 20.173 9.590 ( 0.000 -23.078 -4.678) 23.547 10.355 ( 0.000 -8.361 0.378) 8.370 10.355 ( 0.000 -7.914 0.325) 7.920 11.383 ( 0.000 7.624 7.604) 10.768 11.501 ( 0.000 5.405 -2.987) 6.175 11.939 ( 0.000 5.647 0.569) 5.676 11.973 ( 0.000 -4.388 -2.215) 4.916 12.058 ( 0.000 14.629 2.199) 14.794 12.120 ( 0.000 17.976 -3.887) 18.392 12.291 ( 0.000 14.871 16.985) 22.575 12.722 ( 0.000 17.484 -24.039) 29.725 13.393 ( 0.000 -17.150 6.853) 18.468 13.504 ( 0.000 -18.338 -4.418) 18.863 13.521 ( 0.000 -16.715 6.882) 18.076 13.706 ( 0.000 -13.935 -9.957) 17.127 ======================= Grid point 106 (41/45) ======================= q-point: ( 0.25 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.734 9.691 4.841) 10.858 0.860 ( 1.147 7.667 1.042) 7.822 0.895 ( -0.007 8.175 1.989) 8.413 0.941 ( 1.252 6.117 -2.539) 6.740 1.004 ( -0.972 7.470 -1.388) 7.660 1.027 ( -1.915 7.189 -3.309) 8.143 1.246 ( 1.427 -1.750 1.446) 2.681 1.279 ( 1.497 -0.795 -1.550) 2.297 1.316 ( 1.580 2.196 0.959) 2.870 1.350 ( 1.816 0.520 -2.238) 2.928 1.391 ( -1.209 3.690 0.276) 3.893 1.408 ( -1.332 2.608 -1.448) 3.267 1.493 ( -0.448 -1.217 2.906) 3.183 1.519 ( -0.531 0.229 1.337) 1.457 1.527 ( 0.413 -2.509 -0.157) 2.548 1.544 ( 0.287 2.930 -0.194) 2.950 1.549 ( 0.871 -1.179 -2.010) 2.488 1.580 ( 0.002 4.838 -3.396) 5.911 1.657 ( 0.956 -0.667 1.317) 1.759 1.685 ( -0.263 -0.835 -1.115) 1.418 1.777 ( 1.421 -0.682 2.468) 2.928 1.820 ( 1.889 -0.605 -1.287) 2.364 1.900 ( 0.659 -3.067 1.595) 3.519 1.941 ( 1.057 -1.450 -2.200) 2.839 1.963 ( 0.736 0.787 1.064) 1.514 1.979 ( 1.414 1.220 -0.201) 1.878 2.039 ( -0.745 -2.858 2.145) 3.650 2.077 ( -1.578 -1.914 -1.625) 2.965 2.132 ( -0.721 2.794 1.396) 3.206 2.168 ( -1.392 1.840 -1.615) 2.816 2.243 ( 0.665 1.412 3.703) 4.018 2.278 ( -0.253 3.056 0.483) 3.104 2.335 ( 0.007 -1.576 3.775) 4.091 2.353 ( -0.943 -0.030 3.137) 3.276 2.367 ( -0.019 -3.227 0.855) 3.339 2.385 ( 1.940 -1.746 2.683) 3.743 2.407 ( 0.038 -1.218 -1.321) 1.797 2.454 ( 0.551 0.291 -2.041) 2.134 2.555 ( 0.145 -4.181 -0.920) 4.284 2.565 ( -0.388 -3.248 -1.403) 3.559 2.596 ( 0.165 -0.098 0.748) 0.772 2.608 ( -0.534 -0.651 -0.480) 0.969 2.629 ( 1.775 -2.955 0.984) 3.585 2.655 ( -1.328 -1.907 -0.743) 2.439 2.696 ( 8.297 0.620 0.254) 8.324 2.747 ( 6.260 -0.143 -3.986) 7.422 3.075 ( -3.260 2.315 1.167) 4.165 3.104 ( -3.899 3.011 -1.659) 5.198 3.176 ( 0.287 -0.102 3.695) 3.708 3.241 ( 1.440 -0.712 -1.352) 2.100 3.302 ( -5.804 1.321 2.081) 6.306 3.317 ( -2.805 0.274 1.090) 3.022 3.434 ( 0.426 6.632 3.003) 7.292 3.514 ( -2.624 6.053 -4.171) 7.805 3.798 ( -0.018 -1.080 0.461) 1.175 3.801 ( -0.015 -0.021 0.224) 0.225 3.873 ( 0.692 -1.992 0.140) 2.113 3.881 ( 0.533 -3.317 -0.779) 3.448 3.910 ( -0.455 -1.817 0.764) 2.023 3.929 ( -0.830 -1.819 -0.973) 2.224 7.934 ( 1.012 34.822 2.118) 34.901 7.989 ( -1.115 33.210 -3.187) 33.381 8.558 ( 0.104 4.342 0.169) 4.346 8.561 ( -0.071 4.344 -0.147) 4.347 8.588 ( -0.380 1.877 -0.115) 1.919 8.590 ( -0.473 1.944 -0.385) 2.038 9.454 ( 0.001 13.118 0.212) 13.120 9.455 ( -0.015 13.481 0.089) 13.482 9.502 ( 1.663 -19.723 3.287) 20.064 9.577 ( -1.222 -22.399 -3.618) 22.723 10.358 ( 0.264 -8.205 0.515) 8.225 10.360 ( 0.262 -8.280 0.291) 8.289 11.426 ( 3.851 6.618 7.388) 10.640 11.521 ( 1.208 4.176 -0.769) 4.415 11.937 ( -0.163 5.397 0.198) 5.403 11.958 ( -1.153 -0.672 -1.160) 1.768 12.081 ( 1.958 13.000 2.025) 13.302 12.140 ( 1.241 17.838 -2.140) 18.009 12.277 ( 0.110 15.795 9.562) 18.464 12.601 ( -10.411 19.394 -19.481) 29.394 13.404 ( 1.065 -17.104 6.531) 18.340 13.471 ( -1.867 -17.341 2.886) 17.679 13.563 ( 2.811 -17.490 -1.294) 17.762 13.685 ( -2.058 -14.969 -8.985) 17.580 ======================= Grid point 107 (42/45) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -2.094 9.728 2.405) 10.237 0.824 ( 2.094 9.728 2.405) 10.237 0.936 ( -1.669 5.704 1.399) 6.105 0.936 ( 1.669 5.704 1.399) 6.105 0.997 ( -0.616 7.962 -3.263) 8.627 0.997 ( 0.616 7.962 -3.263) 8.627 1.288 ( -1.489 -2.598 0.592) 3.053 1.288 ( 1.489 -2.598 0.592) 3.053 1.353 ( -1.822 1.944 -1.000) 2.846 1.353 ( 1.822 1.944 -1.000) 2.846 1.381 ( -0.858 4.258 -1.291) 4.532 1.381 ( 0.858 4.258 -1.291) 4.532 1.496 ( -0.819 -3.293 1.471) 3.699 1.496 ( 0.819 -3.293 1.471) 3.699 1.548 ( -0.531 0.838 -0.562) 1.140 1.548 ( 0.531 0.838 -0.562) 1.140 1.568 ( -0.965 2.235 -1.532) 2.876 1.568 ( 0.965 2.235 -1.532) 2.876 1.672 ( -0.710 0.601 -0.140) 0.940 1.672 ( 0.710 0.601 -0.140) 0.940 1.819 ( -1.814 -0.680 2.050) 2.820 1.819 ( 1.814 -0.680 2.050) 2.820 1.942 ( -1.730 -2.884 -0.836) 3.465 1.942 ( 1.730 -2.884 -0.836) 3.465 1.988 ( -1.516 0.761 0.679) 1.827 1.988 ( 1.516 0.761 0.679) 1.827 2.031 ( -1.914 -0.792 -0.877) 2.249 2.031 ( 1.914 -0.792 -0.877) 2.249 2.148 ( -1.358 1.842 -0.193) 2.297 2.148 ( 1.358 1.842 -0.193) 2.297 2.255 ( -1.147 1.998 2.912) 3.713 2.255 ( 1.147 1.998 2.912) 3.713 2.336 ( -0.375 -0.777 3.661) 3.761 2.336 ( 0.375 -0.777 3.661) 3.761 2.377 ( -1.103 -2.462 -0.090) 2.699 2.377 ( 1.103 -2.462 -0.090) 2.699 2.443 ( -1.661 -0.513 -0.697) 1.873 2.443 ( 1.661 -0.513 -0.697) 1.873 2.562 ( -0.226 -2.975 -1.095) 3.178 2.562 ( 0.226 -2.975 -1.095) 3.178 2.595 ( -0.527 0.498 0.056) 0.727 2.595 ( 0.527 0.498 0.056) 0.727 2.641 ( -0.032 -4.475 -0.471) 4.500 2.641 ( 0.032 -4.475 -0.471) 4.500 2.882 ( -2.479 2.646 0.082) 3.627 2.882 ( 2.479 2.646 0.082) 3.627 2.987 ( -1.869 -0.874 -1.380) 2.483 2.987 ( 1.869 -0.874 -1.380) 2.483 3.193 ( -2.495 2.047 2.192) 3.901 3.193 ( 2.495 2.047 2.192) 3.901 3.278 ( -1.448 -0.941 0.985) 1.988 3.278 ( 1.448 -0.941 0.985) 1.988 3.459 ( -2.226 7.220 -0.911) 7.610 3.459 ( 2.226 7.220 -0.911) 7.610 3.799 ( -0.134 -0.618 -0.075) 0.637 3.799 ( 0.134 -0.618 -0.075) 0.637 3.887 ( -0.453 -2.877 0.233) 2.921 3.887 ( 0.453 -2.877 0.233) 2.921 3.909 ( -0.807 -1.705 -0.396) 1.927 3.909 ( 0.807 -1.705 -0.396) 1.927 7.961 ( -1.483 34.216 -0.326) 34.249 7.961 ( 1.483 34.216 -0.326) 34.249 8.560 ( -0.053 4.307 0.009) 4.307 8.560 ( 0.053 4.307 0.009) 4.307 8.583 ( -0.086 2.075 -0.325) 2.102 8.583 ( 0.086 2.075 -0.325) 2.102 9.454 ( -0.029 13.196 0.196) 13.197 9.454 ( 0.029 13.196 0.196) 13.197 9.542 ( -2.005 -20.952 -0.584) 21.056 9.542 ( 2.005 -20.952 -0.584) 21.056 10.362 ( -0.093 -8.340 0.451) 8.353 10.362 ( 0.093 -8.340 0.451) 8.353 11.508 ( -2.969 4.189 4.849) 7.062 11.508 ( 2.969 4.189 4.849) 7.062 11.939 ( -0.546 3.449 -0.602) 3.543 11.939 ( 0.546 3.449 -0.602) 3.543 12.126 ( -2.127 13.702 2.836) 14.153 12.126 ( 2.127 13.702 2.836) 14.153 12.376 ( -9.478 20.525 -8.630) 24.199 12.376 ( 9.478 20.525 -8.630) 24.199 13.434 ( -1.723 -17.129 5.345) 18.026 13.434 ( 1.723 -17.129 5.345) 18.026 13.627 ( -3.243 -16.693 -5.855) 17.984 13.627 ( 3.243 -16.693 -5.855) 17.984 ======================= Grid point 110 (43/45) ======================= q-point: ( 0.00 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.000 7.021 2.879) 7.588 0.986 ( 0.000 6.372 0.833) 6.426 1.017 ( 0.000 5.231 1.517) 5.447 1.078 ( 0.000 7.789 -2.191) 8.091 1.127 ( 0.000 -1.422 0.632) 1.556 1.137 ( 0.000 3.649 -0.852) 3.747 1.182 ( 0.000 -2.481 0.969) 2.663 1.215 ( 0.000 -4.105 -2.203) 4.658 1.324 ( 0.000 1.672 -0.324) 1.703 1.336 ( 0.000 0.836 -0.753) 1.125 1.354 ( 0.000 -3.181 -0.576) 3.233 1.368 ( 0.000 -4.403 -1.758) 4.741 1.483 ( 0.000 0.556 -0.181) 0.585 1.500 ( 0.000 -0.631 -1.465) 1.595 1.515 ( 0.000 -2.354 0.125) 2.357 1.517 ( 0.000 -3.046 -0.270) 3.058 1.578 ( 0.000 1.500 2.654) 3.049 1.616 ( 0.000 -1.995 0.350) 2.026 1.677 ( 0.000 4.484 -1.864) 4.856 1.694 ( 0.000 2.728 -1.792) 3.264 1.804 ( 0.000 -0.737 0.474) 0.876 1.813 ( 0.000 -2.057 -0.553) 2.130 1.883 ( 0.000 5.292 1.619) 5.534 1.929 ( 0.000 2.614 -2.726) 3.776 1.959 ( 0.000 0.329 1.154) 1.200 1.963 ( 0.000 0.349 1.088) 1.143 2.006 ( 0.000 -1.935 1.661) 2.550 2.041 ( 0.000 -3.280 -1.774) 3.729 2.225 ( 0.000 0.829 2.901) 3.017 2.241 ( 0.000 2.021 2.157) 2.956 2.251 ( 0.000 2.035 1.682) 2.640 2.268 ( 0.000 -0.616 0.105) 0.624 2.280 ( 0.000 -2.602 1.163) 2.850 2.321 ( 0.000 1.863 0.471) 1.922 2.359 ( 0.000 -2.493 0.708) 2.591 2.369 ( 0.000 -0.223 4.249) 4.255 2.373 ( 0.000 -3.339 2.561) 4.208 2.381 ( 0.000 -2.711 -1.110) 2.929 2.515 ( 0.000 2.121 -0.879) 2.296 2.533 ( 0.000 0.714 -2.463) 2.565 2.573 ( 0.000 -2.010 0.237) 2.024 2.574 ( 0.000 -2.683 0.197) 2.690 2.607 ( 0.000 0.834 0.498) 0.971 2.614 ( 0.000 0.041 -0.233) 0.237 2.689 ( 0.000 1.207 -2.280) 2.580 2.701 ( 0.000 0.045 -3.105) 3.106 3.136 ( 0.000 0.949 2.785) 2.942 3.150 ( 0.000 -0.303 2.564) 2.582 3.201 ( 0.000 1.189 -0.954) 1.525 3.218 ( 0.000 -0.485 -1.279) 1.368 3.368 ( 0.000 0.729 1.227) 1.428 3.374 ( 0.000 0.023 0.593) 0.593 3.562 ( 0.000 6.707 3.335) 7.491 3.635 ( 0.000 2.391 -2.815) 3.693 3.719 ( 0.000 -3.238 0.905) 3.362 3.763 ( 0.000 -4.315 -2.582) 5.029 3.846 ( 0.000 0.367 1.357) 1.406 3.856 ( 0.000 -0.492 0.764) 0.909 3.905 ( 0.000 0.242 -0.523) 0.576 3.914 ( 0.000 -0.784 -1.172) 1.410 8.545 ( 0.000 27.076 1.189) 27.102 8.571 ( 0.000 22.189 -1.311) 22.227 8.612 ( 0.000 2.396 0.322) 2.418 8.620 ( 0.000 2.084 -0.389) 2.120 8.621 ( 0.000 4.304 0.338) 4.318 8.630 ( 0.000 5.887 -0.447) 5.904 9.078 ( 0.000 -23.439 1.937) 23.519 9.115 ( 0.000 -27.090 -1.537) 27.134 9.754 ( 0.000 17.859 0.231) 17.861 9.755 ( 0.000 17.718 0.116) 17.719 10.098 ( 0.000 -17.336 0.602) 17.347 10.101 ( 0.000 -17.505 0.297) 17.508 11.530 ( 0.000 8.282 3.880) 9.146 11.588 ( 0.000 4.186 -1.632) 4.492 11.807 ( 0.000 -8.709 0.778) 8.743 11.821 ( 0.000 -8.081 -0.708) 8.112 12.480 ( 0.000 23.786 3.422) 24.031 12.555 ( 0.000 22.117 -4.020) 22.480 12.727 ( 0.000 23.784 13.070) 27.139 13.013 ( 0.000 -9.807 -3.759) 10.502 13.062 ( 0.000 0.155 -3.774) 3.777 13.116 ( 0.000 -21.465 -3.543) 21.755 13.197 ( 0.000 -11.399 3.777) 12.008 13.419 ( 0.000 -16.146 -12.845) 20.633 ======================= Grid point 111 (44/45) ======================= q-point: ( 0.25 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 1.885 8.748 3.219) 9.510 1.012 ( 1.810 7.678 1.760) 8.082 1.041 ( 0.664 5.622 0.223) 5.666 1.071 ( 0.065 7.180 -1.029) 7.254 1.114 ( -0.652 0.044 -0.030) 0.654 1.127 ( -1.002 3.046 -1.378) 3.491 1.170 ( -0.236 -4.046 0.874) 4.146 1.206 ( -0.660 -5.623 -1.861) 5.960 1.319 ( 0.103 -0.939 0.075) 0.948 1.342 ( 0.043 -0.893 -1.578) 1.813 1.347 ( -0.315 -4.157 -0.838) 4.253 1.362 ( -0.180 -2.783 -1.865) 3.354 1.486 ( 0.235 0.750 -0.001) 0.786 1.497 ( -0.196 0.634 -0.867) 1.092 1.518 ( 0.204 -1.870 -0.076) 1.882 1.527 ( 0.226 -2.081 -1.145) 2.386 1.610 ( 2.508 3.032 2.542) 4.684 1.656 ( 2.788 -0.377 -0.522) 2.862 1.679 ( 0.380 3.307 -0.021) 3.329 1.714 ( 1.342 1.741 -1.857) 2.878 1.811 ( -0.000 -0.191 1.198) 1.213 1.826 ( 2.060 -1.185 0.023) 2.376 1.863 ( -1.488 3.697 2.314) 4.608 1.916 ( -0.927 -0.354 -2.125) 2.345 1.978 ( 1.050 1.351 0.222) 1.725 1.986 ( 1.746 0.304 -0.170) 1.780 2.004 ( -0.155 -1.419 1.044) 1.768 2.036 ( -0.487 -2.668 -1.889) 3.305 2.193 ( -1.324 3.129 1.526) 3.725 2.206 ( -0.736 1.816 0.339) 1.989 2.250 ( 0.031 -0.529 4.809) 4.838 2.284 ( 0.145 -4.301 2.454) 4.954 2.313 ( 0.716 0.340 0.567) 0.975 2.324 ( -0.381 0.930 1.433) 1.750 2.341 ( -1.188 -0.701 1.359) 1.936 2.341 ( -0.700 -2.596 2.256) 3.509 2.407 ( 2.486 0.425 0.580) 2.588 2.439 ( 2.723 -3.028 -1.192) 4.243 2.502 ( -1.388 1.280 -1.737) 2.566 2.523 ( -1.182 -0.444 -3.162) 3.404 2.572 ( 0.736 -1.097 0.580) 1.443 2.582 ( 0.593 -1.510 -0.296) 1.649 2.637 ( 0.209 1.055 1.871) 2.158 2.649 ( -0.551 -0.118 1.717) 1.808 2.718 ( 7.454 1.359 -2.272) 7.910 2.740 ( 6.487 -0.777 -3.509) 7.416 3.113 ( -3.703 1.810 2.089) 4.621 3.138 ( -5.607 -0.200 0.662) 5.649 3.176 ( 1.643 1.270 1.012) 2.310 3.212 ( 0.191 -1.972 -1.129) 2.280 3.320 ( -4.492 0.672 1.738) 4.863 3.324 ( -3.592 0.179 1.433) 3.871 3.570 ( 0.922 6.980 2.043) 7.331 3.626 ( -0.916 4.746 -2.841) 5.607 3.714 ( -0.187 -4.930 1.120) 5.059 3.749 ( -1.198 -4.897 -1.946) 5.404 3.856 ( 0.811 0.355 0.906) 1.266 3.864 ( 0.755 -0.455 0.268) 0.921 3.897 ( -0.729 0.176 -0.309) 0.811 3.906 ( -0.790 -0.753 -0.943) 1.442 8.551 ( 0.551 26.362 0.950) 26.385 8.571 ( -0.105 23.390 -0.913) 23.408 8.610 ( -0.104 1.672 0.313) 1.704 8.616 ( -0.306 1.813 -0.228) 1.853 8.621 ( 0.006 5.003 0.124) 5.005 8.628 ( -0.231 6.074 -0.472) 6.096 9.086 ( 0.692 -24.045 1.303) 24.090 9.112 ( -0.292 -26.598 -1.160) 26.625 9.753 ( -0.025 17.815 0.206) 17.816 9.755 ( -0.065 17.731 0.117) 17.732 10.099 ( 0.066 -17.506 0.573) 17.515 10.101 ( 0.004 -17.631 0.347) 17.634 11.562 ( 2.742 8.306 3.643) 9.475 11.609 ( 1.472 5.528 -0.740) 5.768 11.801 ( -0.504 -9.560 1.032) 9.628 11.815 ( -0.605 -8.887 -0.491) 8.922 12.502 ( 1.970 24.128 3.864) 24.515 12.573 ( 0.934 23.162 -1.421) 23.225 12.717 ( 0.318 21.518 6.837) 22.580 12.948 ( -6.573 6.877 -10.847) 14.428 13.054 ( 1.051 -15.749 5.112) 16.591 13.128 ( -1.030 -11.700 -2.712) 12.054 13.206 ( 2.278 -18.965 1.869) 19.193 13.378 ( -3.775 -17.275 -11.114) 20.886 ======================= Grid point 112 (45/45) ======================= q-point: (-0.50 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -1.493 9.117 1.987) 9.450 1.007 ( 1.493 9.117 1.987) 9.450 1.060 ( -1.286 6.329 1.148) 6.560 1.060 ( 1.286 6.329 1.148) 6.560 1.111 ( -0.294 2.494 -1.745) 3.058 1.111 ( 0.294 2.494 -1.745) 3.058 1.189 ( -1.208 -6.902 -0.214) 7.010 1.189 ( 1.208 -6.902 -0.214) 7.010 1.333 ( -0.901 -1.734 -0.921) 2.160 1.333 ( 0.901 -1.734 -0.921) 2.160 1.353 ( -0.697 -3.522 -1.628) 3.942 1.353 ( 0.697 -3.522 -1.628) 3.942 1.491 ( -0.296 1.427 -0.217) 1.473 1.491 ( 0.296 1.427 -0.217) 1.473 1.524 ( -0.341 -1.835 -0.945) 2.092 1.524 ( 0.341 -1.835 -0.945) 2.092 1.656 ( -1.598 4.744 0.419) 5.024 1.656 ( 1.598 4.744 0.419) 5.024 1.717 ( -1.352 -0.051 -0.209) 1.369 1.717 ( 1.352 -0.051 -0.209) 1.369 1.828 ( -1.576 2.210 2.923) 3.989 1.828 ( 1.576 2.210 2.924) 3.989 1.881 ( -2.523 -2.792 -0.756) 3.839 1.881 ( 2.523 -2.792 -0.756) 3.839 1.996 ( -0.560 0.880 -0.450) 1.136 1.996 ( 0.560 0.880 -0.450) 1.136 2.019 ( -1.174 -0.909 -1.848) 2.370 2.019 ( 1.174 -0.909 -1.848) 2.370 2.197 ( -1.077 3.080 2.074) 3.866 2.197 ( 1.077 3.080 2.074) 3.866 2.259 ( -1.699 -2.314 2.868) 4.058 2.259 ( 1.699 -2.314 2.868) 4.058 2.320 ( -0.629 -0.504 2.734) 2.851 2.320 ( 0.629 -0.504 2.734) 2.851 2.329 ( -0.664 -1.556 0.712) 1.836 2.329 ( 0.664 -1.556 0.712) 1.836 2.453 ( -1.737 1.353 -1.429) 2.625 2.453 ( 1.737 1.353 -1.429) 2.625 2.492 ( -1.352 -2.955 -2.099) 3.869 2.492 ( 1.352 -2.955 -2.099) 3.869 2.605 ( -1.079 0.464 0.161) 1.185 2.605 ( 1.079 0.464 0.161) 1.185 2.612 ( -0.844 -0.337 0.157) 0.922 2.612 ( 0.844 -0.337 0.157) 0.922 2.929 ( -2.541 2.163 -0.182) 3.341 2.929 ( 2.540 2.163 -0.182) 3.341 2.964 ( -2.340 -1.561 -0.724) 2.905 2.964 ( 2.340 -1.561 -0.724) 2.905 3.227 ( -2.422 1.701 1.641) 3.384 3.227 ( 2.422 1.701 1.641) 3.384 3.257 ( -1.975 -1.396 1.562) 2.879 3.257 ( 1.975 -1.396 1.562) 2.879 3.598 ( -1.619 7.105 -0.647) 7.316 3.598 ( 1.619 7.105 -0.647) 7.316 3.723 ( -1.074 -5.961 -0.331) 6.066 3.723 ( 1.074 -5.961 -0.331) 6.066 3.875 ( -0.833 0.437 -0.014) 0.941 3.875 ( 0.833 0.437 -0.014) 0.941 3.886 ( -0.841 -0.786 -0.224) 1.173 3.886 ( 0.841 -0.786 -0.224) 1.173 8.564 ( -0.566 25.144 0.150) 25.150 8.564 ( 0.566 25.144 0.150) 25.151 8.611 ( -0.177 1.242 0.077) 1.257 8.611 ( 0.177 1.242 0.077) 1.257 8.623 ( -0.183 5.955 -0.305) 5.966 8.623 ( 0.183 5.955 -0.305) 5.966 9.102 ( -0.708 -25.371 -0.057) 25.381 9.102 ( 0.708 -25.371 -0.057) 25.381 9.753 ( -0.036 17.758 0.149) 17.759 9.753 ( 0.036 17.758 0.149) 17.759 10.101 ( -0.060 -17.717 0.471) 17.723 10.101 ( 0.060 -17.717 0.471) 17.723 11.614 ( -1.487 8.106 1.974) 8.474 11.614 ( 1.487 8.106 1.974) 8.474 11.799 ( -0.593 -10.566 0.353) 10.589 11.799 ( 0.593 -10.566 0.353) 10.589 12.552 ( -2.513 24.658 4.502) 25.191 12.552 ( 2.513 24.658 4.502) 25.191 12.796 ( -6.925 15.678 -6.685) 18.397 12.796 ( 6.925 15.678 -6.685) 18.397 13.089 ( -2.090 -14.620 3.822) 15.255 13.089 ( 2.090 -14.620 3.822) 15.255 13.284 ( -4.730 -19.232 -6.261) 20.771 13.284 ( 4.730 -19.232 -6.261) 20.771 =================== 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 3/15120 10.0 37.494 106.595 27.699 0.000 0.000 -0.000 3/15120 20.0 8.051 28.310 6.148 0.000 0.000 -0.000 3/15120 30.0 3.694 13.585 2.865 0.000 0.000 -0.000 3/15120 40.0 2.352 8.755 1.833 0.000 0.000 -0.000 3/15120 50.0 1.739 6.527 1.357 0.000 0.000 -0.000 3/15120 60.0 1.391 5.276 1.085 0.000 0.000 -0.000 3/15120 70.0 1.164 4.479 0.908 0.000 0.000 -0.000 3/15120 80.0 1.005 3.926 0.784 0.000 0.000 -0.000 3/15120 90.0 0.886 3.517 0.691 0.000 0.000 -0.000 3/15120 100.0 0.794 3.200 0.619 0.000 0.000 -0.000 3/15120 110.0 0.721 2.945 0.562 0.000 0.000 -0.000 3/15120 120.0 0.661 2.733 0.516 0.000 0.000 -0.000 3/15120 130.0 0.610 2.555 0.477 0.000 0.000 -0.000 3/15120 140.0 0.568 2.400 0.444 0.000 0.000 -0.000 3/15120 150.0 0.531 2.265 0.416 0.000 0.000 -0.000 3/15120 160.0 0.499 2.145 0.391 0.000 0.000 -0.000 3/15120 170.0 0.471 2.039 0.369 0.000 0.000 -0.000 3/15120 180.0 0.446 1.942 0.350 0.000 0.000 -0.000 3/15120 190.0 0.424 1.855 0.333 0.000 0.000 -0.000 3/15120 200.0 0.404 1.775 0.317 0.000 0.000 -0.000 3/15120 210.0 0.385 1.701 0.303 0.000 0.000 -0.000 3/15120 220.0 0.369 1.634 0.290 0.000 0.000 -0.000 3/15120 230.0 0.353 1.571 0.278 0.000 0.000 -0.000 3/15120 240.0 0.339 1.514 0.267 0.000 0.000 -0.000 3/15120 250.0 0.326 1.460 0.257 0.000 0.000 -0.000 3/15120 260.0 0.314 1.410 0.248 0.000 0.000 -0.000 3/15120 270.0 0.303 1.363 0.239 0.000 0.000 -0.000 3/15120 280.0 0.293 1.319 0.231 0.000 0.000 -0.000 3/15120 290.0 0.283 1.277 0.224 0.000 0.000 -0.000 3/15120 300.0 0.274 1.238 0.216 0.000 0.000 -0.000 3/15120 310.0 0.266 1.202 0.210 0.000 0.000 -0.000 3/15120 320.0 0.258 1.167 0.204 0.000 0.000 -0.000 3/15120 330.0 0.250 1.135 0.198 0.000 0.000 -0.000 3/15120 340.0 0.243 1.104 0.192 0.000 0.000 -0.000 3/15120 350.0 0.236 1.074 0.187 0.000 0.000 -0.000 3/15120 360.0 0.230 1.046 0.182 0.000 0.000 -0.000 3/15120 370.0 0.224 1.020 0.177 0.000 0.000 -0.000 3/15120 380.0 0.218 0.995 0.173 0.000 0.000 -0.000 3/15120 390.0 0.213 0.971 0.168 0.000 0.000 -0.000 3/15120 400.0 0.208 0.948 0.164 0.000 0.000 -0.000 3/15120 410.0 0.203 0.926 0.160 0.000 0.000 -0.000 3/15120 420.0 0.198 0.905 0.157 0.000 0.000 -0.000 3/15120 430.0 0.193 0.885 0.153 0.000 0.000 -0.000 3/15120 440.0 0.189 0.866 0.150 0.000 0.000 -0.000 3/15120 450.0 0.185 0.848 0.147 0.000 0.000 -0.000 3/15120 460.0 0.181 0.830 0.144 0.000 0.000 -0.000 3/15120 470.0 0.177 0.813 0.141 0.000 0.000 -0.000 3/15120 480.0 0.174 0.797 0.138 0.000 0.000 -0.000 3/15120 490.0 0.170 0.781 0.135 0.000 0.000 -0.000 3/15120 500.0 0.167 0.766 0.132 0.000 0.000 -0.000 3/15120 510.0 0.164 0.752 0.130 0.000 0.000 -0.000 3/15120 520.0 0.161 0.738 0.127 0.000 0.000 -0.000 3/15120 530.0 0.158 0.724 0.125 0.000 0.000 -0.000 3/15120 540.0 0.155 0.711 0.123 0.000 0.000 -0.000 3/15120 550.0 0.152 0.699 0.121 0.000 0.000 -0.000 3/15120 560.0 0.149 0.687 0.118 0.000 0.000 -0.000 3/15120 570.0 0.147 0.675 0.116 0.000 0.000 -0.000 3/15120 580.0 0.144 0.664 0.114 0.000 0.000 -0.000 3/15120 590.0 0.142 0.653 0.113 0.000 0.000 -0.000 3/15120 600.0 0.140 0.642 0.111 0.000 0.000 -0.000 3/15120 610.0 0.137 0.632 0.109 0.000 0.000 -0.000 3/15120 620.0 0.135 0.622 0.107 0.000 0.000 -0.000 3/15120 630.0 0.133 0.613 0.106 0.000 0.000 -0.000 3/15120 640.0 0.131 0.603 0.104 0.000 0.000 -0.000 3/15120 650.0 0.129 0.594 0.102 0.000 0.000 -0.000 3/15120 660.0 0.127 0.585 0.101 0.000 0.000 -0.000 3/15120 670.0 0.125 0.577 0.099 0.000 0.000 -0.000 3/15120 680.0 0.123 0.569 0.098 0.000 0.000 -0.000 3/15120 690.0 0.122 0.560 0.096 0.000 0.000 -0.000 3/15120 700.0 0.120 0.553 0.095 0.000 0.000 -0.000 3/15120 710.0 0.118 0.545 0.094 0.000 0.000 -0.000 3/15120 720.0 0.117 0.538 0.093 0.000 0.000 -0.000 3/15120 730.0 0.115 0.530 0.091 0.000 0.000 -0.000 3/15120 740.0 0.113 0.523 0.090 0.000 0.000 -0.000 3/15120 750.0 0.112 0.516 0.089 0.000 0.000 -0.000 3/15120 760.0 0.110 0.510 0.088 0.000 0.000 -0.000 3/15120 770.0 0.109 0.503 0.087 0.000 0.000 -0.000 3/15120 780.0 0.108 0.497 0.085 0.000 0.000 -0.000 3/15120 790.0 0.106 0.491 0.084 0.000 0.000 -0.000 3/15120 800.0 0.105 0.485 0.083 0.000 0.000 -0.000 3/15120 810.0 0.104 0.479 0.082 0.000 0.000 -0.000 3/15120 820.0 0.102 0.473 0.081 0.000 0.000 -0.000 3/15120 830.0 0.101 0.467 0.080 0.000 0.000 -0.000 3/15120 840.0 0.100 0.462 0.079 0.000 0.000 -0.000 3/15120 850.0 0.099 0.457 0.079 0.000 0.000 -0.000 3/15120 860.0 0.098 0.451 0.078 0.000 0.000 -0.000 3/15120 870.0 0.097 0.446 0.077 0.000 0.000 -0.000 3/15120 880.0 0.096 0.441 0.076 0.000 0.000 -0.000 3/15120 890.0 0.094 0.436 0.075 0.000 0.000 -0.000 3/15120 900.0 0.093 0.432 0.074 0.000 0.000 -0.000 3/15120 910.0 0.092 0.427 0.073 0.000 0.000 -0.000 3/15120 920.0 0.091 0.422 0.073 0.000 0.000 -0.000 3/15120 930.0 0.090 0.418 0.072 0.000 0.000 -0.000 3/15120 940.0 0.089 0.413 0.071 0.000 0.000 -0.000 3/15120 950.0 0.089 0.409 0.070 0.000 0.000 -0.000 3/15120 960.0 0.088 0.405 0.070 0.000 0.000 -0.000 3/15120 970.0 0.087 0.401 0.069 0.000 0.000 -0.000 3/15120 980.0 0.086 0.397 0.068 0.000 0.000 -0.000 3/15120 990.0 0.085 0.393 0.068 0.000 0.000 -0.000 3/15120 1000.0 0.084 0.389 0.067 0.000 0.000 -0.000 3/15120 Thermal conductivity related properties were written into "kappa-m495.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:46:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|