----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:17:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/acd (142) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.593281580000001 5.593281580000001 9.093977239999999 b 5.593281580000001 -5.593281580000001 9.093977239999999 c 5.593281580000001 5.593281580000001 -9.093977239999999 Atomic positions (fractional): *1 Cs 0.62500000000000 0.23375837467156 0.10875837467156 132.905 2 Cs 0.12500000000000 0.51624162532844 0.89124162532844 132.905 3 Cs 0.98375837467156 0.37500000000000 0.10875837467156 132.905 4 Cs 0.26624162532844 0.87500000000000 0.89124162532844 132.905 5 Cs 0.48375837467156 0.37500000000000 0.60875837467156 132.905 6 Cs 0.76624162532844 0.87500000000000 0.39124162532844 132.905 7 Cs 0.62500000000000 0.73375837467156 0.60875837467156 132.905 8 Cs 0.12500000000000 0.01624162532844 0.39124162532844 132.905 *9 Cs 0.12024111647874 0.37975888352126 0.50000000000000 132.905 10 Cs 0.87975888352126 0.62024111647874 0.50000000000000 132.905 11 Cs 0.37024111647874 0.37024111647874 0.24048223295748 132.905 12 Cs 0.12975888352126 0.12975888352126 0.75951776704252 132.905 13 Cs 0.62975888352126 0.87024111647874 0.00000000000000 132.905 14 Cs 0.87024111647874 0.62975888352126 0.00000000000000 132.905 15 Cs 0.37975888352126 0.87975888352126 0.25951776704252 132.905 16 Cs 0.62024111647874 0.12024111647874 0.74048223295748 132.905 *17 Si 0.35392907488650 0.88917085294619 0.64929695440856 28.085 18 Si 0.23987389853764 0.70463212047795 0.35070304559144 28.085 19 Si 0.01012610146236 0.86082914705381 0.96475822194031 28.085 20 Si 0.89607092511350 0.04536787952205 0.03524177805969 28.085 21 Si 0.79536787952205 0.26012610146236 0.64929695440856 28.085 22 Si 0.61082914705381 0.14607092511350 0.35070304559144 28.085 23 Si 0.45463212047795 0.60392907488650 0.96475822194031 28.085 24 Si 0.63917085294619 0.48987389853764 0.03524177805969 28.085 25 Si 0.39607092511350 0.36082914705381 0.85070304559144 28.085 26 Si 0.51012610146236 0.54536787952205 0.14929695440856 28.085 27 Si 0.73987389853764 0.38917085294619 0.53524177805969 28.085 28 Si 0.85392907488650 0.20463212047795 0.46475822194031 28.085 29 Si 0.95463212047795 0.98987389853764 0.85070304559144 28.085 30 Si 0.13917085294619 0.10392907488650 0.14929695440856 28.085 31 Si 0.29536787952205 0.64607092511350 0.53524177805969 28.085 32 Si 0.11082914705381 0.76012610146236 0.46475822194031 28.085 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.186563160000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.186563160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.187954479999998 Atomic positions (fractional): *1 Cs 0.85875837467156 0.25000000000000 0.37500000000000 132.905 > 1 2 Cs 0.14124162532844 0.75000000000000 0.37500000000000 132.905 > 2 3 Cs 0.25000000000000 0.85875837467156 0.12500000000000 132.905 > 3 4 Cs 0.75000000000000 0.14124162532844 0.12500000000000 132.905 > 4 5 Cs 0.25000000000000 0.35875837467156 0.12500000000000 132.905 > 5 6 Cs 0.75000000000000 0.64124162532844 0.12500000000000 132.905 > 6 7 Cs 0.35875837467156 0.25000000000000 0.37500000000000 132.905 > 7 8 Cs 0.64124162532844 0.75000000000000 0.37500000000000 132.905 > 8 *9 Cs 0.37975888352126 0.12024111647874 0.00000000000000 132.905 > 9 10 Cs 0.62024111647874 0.87975888352126 0.00000000000000 132.905 > 10 11 Cs 0.12024111647874 0.12024111647874 0.25000000000000 132.905 > 11 12 Cs 0.87975888352126 0.87975888352126 0.25000000000000 132.905 > 12 13 Cs 0.62024111647874 0.37975888352126 0.25000000000000 132.905 > 13 14 Cs 0.37975888352126 0.62024111647874 0.25000000000000 132.905 > 14 15 Cs 0.87975888352126 0.37975888352126 0.00000000000000 132.905 > 15 16 Cs 0.12024111647874 0.62024111647874 0.00000000000000 132.905 > 16 17 Cs 0.35875837467156 0.75000000000000 0.87500000000000 132.905 > 1 18 Cs 0.64124162532844 0.25000000000000 0.87500000000000 132.905 > 2 19 Cs 0.75000000000000 0.35875837467156 0.62500000000000 132.905 > 3 20 Cs 0.25000000000000 0.64124162532844 0.62500000000000 132.905 > 4 21 Cs 0.75000000000000 0.85875837467156 0.62500000000000 132.905 > 5 22 Cs 0.25000000000000 0.14124162532844 0.62500000000000 132.905 > 6 23 Cs 0.85875837467156 0.75000000000000 0.87500000000000 132.905 > 7 24 Cs 0.14124162532844 0.25000000000000 0.87500000000000 132.905 > 8 25 Cs 0.87975888352126 0.62024111647874 0.50000000000000 132.905 > 9 26 Cs 0.12024111647874 0.37975888352126 0.50000000000000 132.905 > 10 27 Cs 0.62024111647874 0.62024111647874 0.75000000000000 132.905 > 11 28 Cs 0.37975888352126 0.37975888352126 0.75000000000000 132.905 > 12 29 Cs 0.12024111647874 0.87975888352126 0.75000000000000 132.905 > 13 30 Cs 0.87975888352126 0.12024111647874 0.75000000000000 132.905 > 14 31 Cs 0.37975888352126 0.87975888352126 0.50000000000000 132.905 > 15 32 Cs 0.62024111647874 0.12024111647874 0.50000000000000 132.905 > 16 *33 Si 0.59226936623412 0.05702758817443 0.29690148671207 28.085 > 17 34 Si 0.40773063376588 0.94297241182557 0.29690148671207 28.085 > 18 35 Si 0.40773063376588 0.55702758817443 0.45309851328793 28.085 > 19 36 Si 0.59226936623412 0.44297241182557 0.45309851328793 28.085 > 20 37 Si 0.05702758817443 0.59226936623412 0.20309851328793 28.085 > 21 38 Si 0.94297241182557 0.40773063376588 0.20309851328793 28.085 > 22 39 Si 0.55702758817443 0.40773063376588 0.04690148671207 28.085 > 23 40 Si 0.44297241182557 0.59226936623412 0.04690148671207 28.085 > 24 41 Si 0.90773063376588 0.94297241182557 0.45309851328793 28.085 > 25 42 Si 0.09226936623412 0.05702758817443 0.45309851328793 28.085 > 26 43 Si 0.09226936623412 0.44297241182557 0.29690148671207 28.085 > 27 44 Si 0.90773063376588 0.55702758817443 0.29690148671207 28.085 > 28 45 Si 0.94297241182557 0.90773063376588 0.04690148671207 28.085 > 29 46 Si 0.05702758817443 0.09226936623412 0.04690148671207 28.085 > 30 47 Si 0.44297241182557 0.09226936623412 0.20309851328793 28.085 > 31 48 Si 0.55702758817443 0.90773063376588 0.20309851328793 28.085 > 32 49 Si 0.09226936623412 0.55702758817443 0.79690148671207 28.085 > 17 50 Si 0.90773063376588 0.44297241182557 0.79690148671207 28.085 > 18 51 Si 0.90773063376588 0.05702758817443 0.95309851328793 28.085 > 19 52 Si 0.09226936623412 0.94297241182557 0.95309851328793 28.085 > 20 53 Si 0.55702758817443 0.09226936623412 0.70309851328793 28.085 > 21 54 Si 0.44297241182557 0.90773063376588 0.70309851328793 28.085 > 22 55 Si 0.05702758817443 0.90773063376588 0.54690148671207 28.085 > 23 56 Si 0.94297241182557 0.09226936623412 0.54690148671207 28.085 > 24 57 Si 0.40773063376588 0.44297241182557 0.95309851328793 28.085 > 25 58 Si 0.59226936623412 0.55702758817443 0.95309851328793 28.085 > 26 59 Si 0.59226936623412 0.94297241182557 0.79690148671207 28.085 > 27 60 Si 0.40773063376588 0.05702758817443 0.79690148671207 28.085 > 28 61 Si 0.44297241182557 0.40773063376588 0.54690148671207 28.085 > 29 62 Si 0.55702758817443 0.59226936623412 0.54690148671207 28.085 > 30 63 Si 0.94297241182557 0.59226936623412 0.70309851328793 28.085 > 31 64 Si 0.05702758817443 0.40773063376588 0.70309851328793 28.085 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.186563160000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.186563160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.187954479999998 Atomic positions (fractional): *1 Cs 0.85875837467156 0.25000000000000 0.37500000000000 132.905 > 1 2 Cs 0.14124162532844 0.75000000000000 0.37500000000000 132.905 > 2 3 Cs 0.25000000000000 0.85875837467156 0.12500000000000 132.905 > 3 4 Cs 0.75000000000000 0.14124162532844 0.12500000000000 132.905 > 4 5 Cs 0.25000000000000 0.35875837467156 0.12500000000000 132.905 > 5 6 Cs 0.75000000000000 0.64124162532844 0.12500000000000 132.905 > 6 7 Cs 0.35875837467156 0.25000000000000 0.37500000000000 132.905 > 7 8 Cs 0.64124162532844 0.75000000000000 0.37500000000000 132.905 > 8 *9 Cs 0.37975888352126 0.12024111647874 0.00000000000000 132.905 > 9 10 Cs 0.62024111647874 0.87975888352126 0.00000000000000 132.905 > 10 11 Cs 0.12024111647874 0.12024111647874 0.25000000000000 132.905 > 11 12 Cs 0.87975888352126 0.87975888352126 0.25000000000000 132.905 > 12 13 Cs 0.62024111647874 0.37975888352126 0.25000000000000 132.905 > 13 14 Cs 0.37975888352126 0.62024111647874 0.25000000000000 132.905 > 14 15 Cs 0.87975888352126 0.37975888352126 0.00000000000000 132.905 > 15 16 Cs 0.12024111647874 0.62024111647874 0.00000000000000 132.905 > 16 17 Cs 0.35875837467156 0.75000000000000 0.87500000000000 132.905 > 1 18 Cs 0.64124162532844 0.25000000000000 0.87500000000000 132.905 > 2 19 Cs 0.75000000000000 0.35875837467156 0.62500000000000 132.905 > 3 20 Cs 0.25000000000000 0.64124162532844 0.62500000000000 132.905 > 4 21 Cs 0.75000000000000 0.85875837467156 0.62500000000000 132.905 > 5 22 Cs 0.25000000000000 0.14124162532844 0.62500000000000 132.905 > 6 23 Cs 0.85875837467156 0.75000000000000 0.87500000000000 132.905 > 7 24 Cs 0.14124162532844 0.25000000000000 0.87500000000000 132.905 > 8 25 Cs 0.87975888352126 0.62024111647874 0.50000000000000 132.905 > 9 26 Cs 0.12024111647874 0.37975888352126 0.50000000000000 132.905 > 10 27 Cs 0.62024111647874 0.62024111647874 0.75000000000000 132.905 > 11 28 Cs 0.37975888352126 0.37975888352126 0.75000000000000 132.905 > 12 29 Cs 0.12024111647874 0.87975888352126 0.75000000000000 132.905 > 13 30 Cs 0.87975888352126 0.12024111647874 0.75000000000000 132.905 > 14 31 Cs 0.37975888352126 0.87975888352126 0.50000000000000 132.905 > 15 32 Cs 0.62024111647874 0.12024111647874 0.50000000000000 132.905 > 16 *33 Si 0.59226936623412 0.05702758817443 0.29690148671207 28.085 > 17 34 Si 0.40773063376588 0.94297241182557 0.29690148671207 28.085 > 18 35 Si 0.40773063376588 0.55702758817443 0.45309851328793 28.085 > 19 36 Si 0.59226936623412 0.44297241182557 0.45309851328793 28.085 > 20 37 Si 0.05702758817443 0.59226936623412 0.20309851328793 28.085 > 21 38 Si 0.94297241182557 0.40773063376588 0.20309851328793 28.085 > 22 39 Si 0.55702758817443 0.40773063376588 0.04690148671207 28.085 > 23 40 Si 0.44297241182557 0.59226936623412 0.04690148671207 28.085 > 24 41 Si 0.90773063376588 0.94297241182557 0.45309851328793 28.085 > 25 42 Si 0.09226936623412 0.05702758817443 0.45309851328793 28.085 > 26 43 Si 0.09226936623412 0.44297241182557 0.29690148671207 28.085 > 27 44 Si 0.90773063376588 0.55702758817443 0.29690148671207 28.085 > 28 45 Si 0.94297241182557 0.90773063376588 0.04690148671207 28.085 > 29 46 Si 0.05702758817443 0.09226936623412 0.04690148671207 28.085 > 30 47 Si 0.44297241182557 0.09226936623412 0.20309851328793 28.085 > 31 48 Si 0.55702758817443 0.90773063376588 0.20309851328793 28.085 > 32 49 Si 0.09226936623412 0.55702758817443 0.79690148671207 28.085 > 17 50 Si 0.90773063376588 0.44297241182557 0.79690148671207 28.085 > 18 51 Si 0.90773063376588 0.05702758817443 0.95309851328793 28.085 > 19 52 Si 0.09226936623412 0.94297241182557 0.95309851328793 28.085 > 20 53 Si 0.55702758817443 0.09226936623412 0.70309851328793 28.085 > 21 54 Si 0.44297241182557 0.90773063376588 0.70309851328793 28.085 > 22 55 Si 0.05702758817443 0.90773063376588 0.54690148671207 28.085 > 23 56 Si 0.94297241182557 0.09226936623412 0.54690148671207 28.085 > 24 57 Si 0.40773063376588 0.44297241182557 0.95309851328793 28.085 > 25 58 Si 0.59226936623412 0.55702758817443 0.95309851328793 28.085 > 26 59 Si 0.59226936623412 0.94297241182557 0.79690148671207 28.085 > 27 60 Si 0.40773063376588 0.05702758817443 0.79690148671207 28.085 > 28 61 Si 0.44297241182557 0.40773063376588 0.54690148671207 28.085 > 29 62 Si 0.55702758817443 0.59226936623412 0.54690148671207 28.085 > 30 63 Si 0.94297241182557 0.59226936623412 0.70309851328793 28.085 > 31 64 Si 0.05702758817443 0.40773063376588 0.70309851328793 28.085 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4386994 0.0000000 0.0000000 0.0000000 7.4386994 0.0000000 0.0000000 0.0000000 7.1187438 -------------------------- Born effective charges -------------------------- 1 Cs 1.1589232 0.0000000 0.0000000 0.0000000 1.5872979 -0.3662424 0.0000000 -0.5568220 1.0986165 2 Cs 1.1589232 0.0000000 0.0000000 0.0000000 1.5872979 0.3662424 0.0000000 0.5568220 1.0986165 3 Cs 1.5872979 0.0000000 0.3662424 0.0000000 1.1589232 0.0000000 0.5568220 0.0000000 1.0986165 4 Cs 1.5872979 0.0000000 -0.3662424 0.0000000 1.1589232 0.0000000 -0.5568220 0.0000000 1.0986165 5 Cs 1.5872979 0.0000000 -0.3662424 0.0000000 1.1589232 0.0000000 -0.5568220 0.0000000 1.0986165 6 Cs 1.5872979 0.0000000 0.3662424 0.0000000 1.1589232 0.0000000 0.5568220 0.0000000 1.0986165 7 Cs 1.1589232 0.0000000 0.0000000 0.0000000 1.5872979 0.3662424 0.0000000 0.5568220 1.0986165 8 Cs 1.1589232 0.0000000 0.0000000 0.0000000 1.5872979 -0.3662424 0.0000000 -0.5568220 1.0986165 9 Cs 1.1790974 0.3131390 -0.0494483 0.3131390 1.1790974 -0.0494483 0.0186426 0.0186426 1.3987965 10 Cs 1.1790974 0.3131390 0.0494483 0.3131390 1.1790974 0.0494483 -0.0186426 -0.0186426 1.3987965 11 Cs 1.1790974 -0.3131390 -0.0494483 -0.3131390 1.1790974 0.0494483 0.0186426 -0.0186426 1.3987965 12 Cs 1.1790974 -0.3131390 0.0494483 -0.3131390 1.1790974 -0.0494483 -0.0186426 0.0186426 1.3987965 13 Cs 1.1790974 0.3131390 -0.0494483 0.3131390 1.1790974 -0.0494483 0.0186426 0.0186426 1.3987965 14 Cs 1.1790974 0.3131390 0.0494483 0.3131390 1.1790974 0.0494483 -0.0186426 -0.0186426 1.3987965 15 Cs 1.1790974 -0.3131390 -0.0494483 -0.3131390 1.1790974 0.0494483 0.0186426 -0.0186426 1.3987965 16 Cs 1.1790974 -0.3131390 0.0494483 -0.3131390 1.1790974 -0.0494483 -0.0186426 0.0186426 1.3987965 17 Si -1.3400088 -0.2168058 -0.1661987 -0.1657078 -1.2121992 -0.1973223 -0.2352371 -0.2268683 -1.2487065 18 Si -1.3400088 -0.2168058 0.1661987 -0.1657078 -1.2121992 0.1973223 0.2352371 0.2268683 -1.2487065 19 Si -1.3400088 0.2168058 -0.1661987 0.1657078 -1.2121992 0.1973223 -0.2352371 0.2268683 -1.2487065 20 Si -1.3400088 0.2168058 0.1661987 0.1657078 -1.2121992 -0.1973223 0.2352371 -0.2268683 -1.2487065 21 Si -1.2121992 -0.1657078 0.1973223 -0.2168058 -1.3400088 0.1661987 0.2268683 0.2352371 -1.2487065 22 Si -1.2121992 -0.1657078 -0.1973223 -0.2168058 -1.3400088 -0.1661987 -0.2268683 -0.2352371 -1.2487065 23 Si -1.2121992 0.1657078 -0.1973223 0.2168058 -1.3400088 0.1661987 -0.2268683 0.2352371 -1.2487065 24 Si -1.2121992 0.1657078 0.1973223 0.2168058 -1.3400088 -0.1661987 0.2268683 -0.2352371 -1.2487065 25 Si -1.3400088 -0.2168058 -0.1661987 -0.1657078 -1.2121992 -0.1973223 -0.2352371 -0.2268683 -1.2487065 26 Si -1.3400088 -0.2168058 0.1661987 -0.1657078 -1.2121992 0.1973223 0.2352371 0.2268683 -1.2487065 27 Si -1.3400088 0.2168058 -0.1661987 0.1657078 -1.2121992 0.1973223 -0.2352371 0.2268683 -1.2487065 28 Si -1.3400088 0.2168058 0.1661987 0.1657078 -1.2121992 -0.1973223 0.2352371 -0.2268683 -1.2487065 29 Si -1.2121992 -0.1657078 0.1973223 -0.2168058 -1.3400088 0.1661987 0.2268683 0.2352371 -1.2487065 30 Si -1.2121992 -0.1657078 -0.1973223 -0.2168058 -1.3400088 -0.1661987 -0.2268683 -0.2352371 -1.2487065 31 Si -1.2121992 0.1657078 -0.1973223 0.2168058 -1.3400088 0.1661987 -0.2268683 0.2352371 -1.2487065 32 Si -1.2121992 0.1657078 0.1973223 0.2168058 -1.3400088 -0.1661987 0.2268683 -0.2352371 -1.2487065 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 11472/11472 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 639 Number of blocks in projector: 639 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 132 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 87 Use standard eigh solver. Tree of FC basis block matrices: - (639, 620), data: False |-- (87, 84), data: True |-- (132, 129), data: True |-- (164, 159), data: True |-- (256, 248), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.334 Solver_block: 200 / 240 - Time: 0.339 Solver_block: 240 / 240 - Time: 0.156 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.841 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xz) -0.00000000 (xz) Permutation basis: 192/192 Permutation basis: 11472/11472 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 639 Number of blocks in projector: 639 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 132 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 87 Use standard eigh solver. Tree of FC basis block matrices: - (639, 620), data: False |-- (87, 84), data: True |-- (132, 129), data: True |-- (164, 159), data: True |-- (256, 248), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:17:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:17:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/acd (142) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.593281580000001 5.593281580000001 9.093977239999999 b 5.593281580000001 -5.593281580000001 9.093977239999999 c 5.593281580000001 5.593281580000001 -9.093977239999999 Atomic positions (fractional): 1 Cs 0.62500000000000 0.23375837467156 0.10875837467156 132.905 2 Cs 0.12500000000000 0.51624162532844 0.89124162532844 132.905 3 Cs 0.98375837467156 0.37500000000000 0.10875837467156 132.905 4 Cs 0.26624162532844 0.87500000000000 0.89124162532844 132.905 5 Cs 0.48375837467156 0.37500000000000 0.60875837467156 132.905 6 Cs 0.76624162532844 0.87500000000000 0.39124162532844 132.905 7 Cs 0.62500000000000 0.73375837467156 0.60875837467156 132.905 8 Cs 0.12500000000000 0.01624162532844 0.39124162532844 132.905 9 Cs 0.12024111647874 0.37975888352126 0.50000000000000 132.905 10 Cs 0.87975888352126 0.62024111647874 0.50000000000000 132.905 11 Cs 0.37024111647874 0.37024111647874 0.24048223295748 132.905 12 Cs 0.12975888352126 0.12975888352126 0.75951776704252 132.905 13 Cs 0.62975888352126 0.87024111647874 0.00000000000000 132.905 14 Cs 0.87024111647874 0.62975888352126 0.00000000000000 132.905 15 Cs 0.37975888352126 0.87975888352126 0.25951776704252 132.905 16 Cs 0.62024111647874 0.12024111647874 0.74048223295748 132.905 17 Si 0.35392907488650 0.88917085294619 0.64929695440856 28.085 18 Si 0.23987389853764 0.70463212047795 0.35070304559144 28.085 19 Si 0.01012610146236 0.86082914705381 0.96475822194031 28.085 20 Si 0.89607092511350 0.04536787952205 0.03524177805969 28.085 21 Si 0.79536787952205 0.26012610146236 0.64929695440856 28.085 22 Si 0.61082914705381 0.14607092511350 0.35070304559144 28.085 23 Si 0.45463212047795 0.60392907488650 0.96475822194031 28.085 24 Si 0.63917085294619 0.48987389853764 0.03524177805969 28.085 25 Si 0.39607092511350 0.36082914705381 0.85070304559144 28.085 26 Si 0.51012610146236 0.54536787952205 0.14929695440856 28.085 27 Si 0.73987389853764 0.38917085294619 0.53524177805969 28.085 28 Si 0.85392907488650 0.20463212047795 0.46475822194031 28.085 29 Si 0.95463212047795 0.98987389853764 0.85070304559144 28.085 30 Si 0.13917085294619 0.10392907488650 0.14929695440856 28.085 31 Si 0.29536787952205 0.64607092511350 0.53524177805969 28.085 32 Si 0.11082914705381 0.76012610146236 0.46475822194031 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.186563160000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.186563160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.187954479999998 Atomic positions (fractional): 1 Cs 0.85875837467156 0.25000000000000 0.37500000000000 132.905 > 1 2 Cs 0.14124162532844 0.75000000000000 0.37500000000000 132.905 > 2 3 Cs 0.25000000000000 0.85875837467156 0.12500000000000 132.905 > 3 4 Cs 0.75000000000000 0.14124162532844 0.12500000000000 132.905 > 4 5 Cs 0.25000000000000 0.35875837467156 0.12500000000000 132.905 > 5 6 Cs 0.75000000000000 0.64124162532844 0.12500000000000 132.905 > 6 7 Cs 0.35875837467156 0.25000000000000 0.37500000000000 132.905 > 7 8 Cs 0.64124162532844 0.75000000000000 0.37500000000000 132.905 > 8 9 Cs 0.37975888352126 0.12024111647874 0.00000000000000 132.905 > 9 10 Cs 0.62024111647874 0.87975888352126 0.00000000000000 132.905 > 10 11 Cs 0.12024111647874 0.12024111647874 0.25000000000000 132.905 > 11 12 Cs 0.87975888352126 0.87975888352126 0.25000000000000 132.905 > 12 13 Cs 0.62024111647874 0.37975888352126 0.25000000000000 132.905 > 13 14 Cs 0.37975888352126 0.62024111647874 0.25000000000000 132.905 > 14 15 Cs 0.87975888352126 0.37975888352126 0.00000000000000 132.905 > 15 16 Cs 0.12024111647874 0.62024111647874 0.00000000000000 132.905 > 16 17 Cs 0.35875837467156 0.75000000000000 0.87500000000000 132.905 > 1 18 Cs 0.64124162532844 0.25000000000000 0.87500000000000 132.905 > 2 19 Cs 0.75000000000000 0.35875837467156 0.62500000000000 132.905 > 3 20 Cs 0.25000000000000 0.64124162532844 0.62500000000000 132.905 > 4 21 Cs 0.75000000000000 0.85875837467156 0.62500000000000 132.905 > 5 22 Cs 0.25000000000000 0.14124162532844 0.62500000000000 132.905 > 6 23 Cs 0.85875837467156 0.75000000000000 0.87500000000000 132.905 > 7 24 Cs 0.14124162532844 0.25000000000000 0.87500000000000 132.905 > 8 25 Cs 0.87975888352126 0.62024111647874 0.50000000000000 132.905 > 9 26 Cs 0.12024111647874 0.37975888352126 0.50000000000000 132.905 > 10 27 Cs 0.62024111647874 0.62024111647874 0.75000000000000 132.905 > 11 28 Cs 0.37975888352126 0.37975888352126 0.75000000000000 132.905 > 12 29 Cs 0.12024111647874 0.87975888352126 0.75000000000000 132.905 > 13 30 Cs 0.87975888352126 0.12024111647874 0.75000000000000 132.905 > 14 31 Cs 0.37975888352126 0.87975888352126 0.50000000000000 132.905 > 15 32 Cs 0.62024111647874 0.12024111647874 0.50000000000000 132.905 > 16 33 Si 0.59226936623412 0.05702758817443 0.29690148671207 28.085 > 33 34 Si 0.40773063376588 0.94297241182557 0.29690148671207 28.085 > 34 35 Si 0.40773063376588 0.55702758817443 0.45309851328793 28.085 > 35 36 Si 0.59226936623412 0.44297241182557 0.45309851328793 28.085 > 36 37 Si 0.05702758817443 0.59226936623412 0.20309851328793 28.085 > 37 38 Si 0.94297241182557 0.40773063376588 0.20309851328793 28.085 > 38 39 Si 0.55702758817443 0.40773063376588 0.04690148671207 28.085 > 39 40 Si 0.44297241182557 0.59226936623412 0.04690148671207 28.085 > 40 41 Si 0.90773063376588 0.94297241182557 0.45309851328793 28.085 > 41 42 Si 0.09226936623412 0.05702758817443 0.45309851328793 28.085 > 42 43 Si 0.09226936623412 0.44297241182557 0.29690148671207 28.085 > 43 44 Si 0.90773063376588 0.55702758817443 0.29690148671207 28.085 > 44 45 Si 0.94297241182557 0.90773063376588 0.04690148671207 28.085 > 45 46 Si 0.05702758817443 0.09226936623412 0.04690148671207 28.085 > 46 47 Si 0.44297241182557 0.09226936623412 0.20309851328793 28.085 > 47 48 Si 0.55702758817443 0.90773063376588 0.20309851328793 28.085 > 48 49 Si 0.09226936623412 0.55702758817443 0.79690148671207 28.085 > 33 50 Si 0.90773063376588 0.44297241182557 0.79690148671207 28.085 > 34 51 Si 0.90773063376588 0.05702758817443 0.95309851328793 28.085 > 35 52 Si 0.09226936623412 0.94297241182557 0.95309851328793 28.085 > 36 53 Si 0.55702758817443 0.09226936623412 0.70309851328793 28.085 > 37 54 Si 0.44297241182557 0.90773063376588 0.70309851328793 28.085 > 38 55 Si 0.05702758817443 0.90773063376588 0.54690148671207 28.085 > 39 56 Si 0.94297241182557 0.09226936623412 0.54690148671207 28.085 > 40 57 Si 0.40773063376588 0.44297241182557 0.95309851328793 28.085 > 41 58 Si 0.59226936623412 0.55702758817443 0.95309851328793 28.085 > 42 59 Si 0.59226936623412 0.94297241182557 0.79690148671207 28.085 > 43 60 Si 0.40773063376588 0.05702758817443 0.79690148671207 28.085 > 44 61 Si 0.44297241182557 0.40773063376588 0.54690148671207 28.085 > 45 62 Si 0.55702758817443 0.59226936623412 0.54690148671207 28.085 > 46 63 Si 0.94297241182557 0.59226936623412 0.70309851328793 28.085 > 47 64 Si 0.05702758817443 0.40773063376588 0.70309851328793 28.085 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4386994 0.0000000 0.0000000 0.0000000 7.4386994 0.0000000 0.0000000 0.0000000 7.1187438 -------------------------- Born effective charges -------------------------- 1 Cs 1.1589232 0.0000000 0.0000000 0.0000000 1.5872979 -0.3662424 0.0000000 -0.5568220 1.0986165 2 Cs 1.1589232 0.0000000 0.0000000 0.0000000 1.5872979 0.3662424 0.0000000 0.5568220 1.0986165 3 Cs 1.5872979 0.0000000 0.3662424 0.0000000 1.1589232 0.0000000 0.5568220 0.0000000 1.0986165 4 Cs 1.5872979 0.0000000 -0.3662424 0.0000000 1.1589232 0.0000000 -0.5568220 0.0000000 1.0986165 5 Cs 1.5872979 0.0000000 -0.3662424 0.0000000 1.1589232 0.0000000 -0.5568220 0.0000000 1.0986165 6 Cs 1.5872979 0.0000000 0.3662424 0.0000000 1.1589232 0.0000000 0.5568220 0.0000000 1.0986165 7 Cs 1.1589232 0.0000000 0.0000000 0.0000000 1.5872979 0.3662424 0.0000000 0.5568220 1.0986165 8 Cs 1.1589232 0.0000000 0.0000000 0.0000000 1.5872979 -0.3662424 0.0000000 -0.5568220 1.0986165 9 Cs 1.1790974 0.3131390 -0.0494483 0.3131390 1.1790974 -0.0494483 0.0186426 0.0186426 1.3987965 10 Cs 1.1790974 0.3131390 0.0494483 0.3131390 1.1790974 0.0494483 -0.0186426 -0.0186426 1.3987965 11 Cs 1.1790974 -0.3131390 -0.0494483 -0.3131390 1.1790974 0.0494483 0.0186426 -0.0186426 1.3987965 12 Cs 1.1790974 -0.3131390 0.0494483 -0.3131390 1.1790974 -0.0494483 -0.0186426 0.0186426 1.3987965 13 Cs 1.1790974 0.3131390 -0.0494483 0.3131390 1.1790974 -0.0494483 0.0186426 0.0186426 1.3987965 14 Cs 1.1790974 0.3131390 0.0494483 0.3131390 1.1790974 0.0494483 -0.0186426 -0.0186426 1.3987965 15 Cs 1.1790974 -0.3131390 -0.0494483 -0.3131390 1.1790974 0.0494483 0.0186426 -0.0186426 1.3987965 16 Cs 1.1790974 -0.3131390 0.0494483 -0.3131390 1.1790974 -0.0494483 -0.0186426 0.0186426 1.3987965 17 Si -1.3400088 -0.2168058 -0.1661987 -0.1657078 -1.2121992 -0.1973223 -0.2352371 -0.2268683 -1.2487065 18 Si -1.3400088 -0.2168058 0.1661987 -0.1657078 -1.2121992 0.1973223 0.2352371 0.2268683 -1.2487065 19 Si -1.3400088 0.2168058 -0.1661987 0.1657078 -1.2121992 0.1973223 -0.2352371 0.2268683 -1.2487065 20 Si -1.3400088 0.2168058 0.1661987 0.1657078 -1.2121992 -0.1973223 0.2352371 -0.2268683 -1.2487065 21 Si -1.2121992 -0.1657078 0.1973223 -0.2168058 -1.3400088 0.1661987 0.2268683 0.2352371 -1.2487065 22 Si -1.2121992 -0.1657078 -0.1973223 -0.2168058 -1.3400088 -0.1661987 -0.2268683 -0.2352371 -1.2487065 23 Si -1.2121992 0.1657078 -0.1973223 0.2168058 -1.3400088 0.1661987 -0.2268683 0.2352371 -1.2487065 24 Si -1.2121992 0.1657078 0.1973223 0.2168058 -1.3400088 -0.1661987 0.2268683 -0.2352371 -1.2487065 25 Si -1.3400088 -0.2168058 -0.1661987 -0.1657078 -1.2121992 -0.1973223 -0.2352371 -0.2268683 -1.2487065 26 Si -1.3400088 -0.2168058 0.1661987 -0.1657078 -1.2121992 0.1973223 0.2352371 0.2268683 -1.2487065 27 Si -1.3400088 0.2168058 -0.1661987 0.1657078 -1.2121992 0.1973223 -0.2352371 0.2268683 -1.2487065 28 Si -1.3400088 0.2168058 0.1661987 0.1657078 -1.2121992 -0.1973223 0.2352371 -0.2268683 -1.2487065 29 Si -1.2121992 -0.1657078 0.1973223 -0.2168058 -1.3400088 0.1661987 0.2268683 0.2352371 -1.2487065 30 Si -1.2121992 -0.1657078 -0.1973223 -0.2168058 -1.3400088 -0.1661987 -0.2268683 -0.2352371 -1.2487065 31 Si -1.2121992 0.1657078 -0.1973223 0.2168058 -1.3400088 0.1661987 -0.2268683 0.2352371 -1.2487065 32 Si -1.2121992 0.1657078 0.1973223 0.2168058 -1.3400088 -0.1661987 0.2268683 -0.2352371 -1.2487065 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 2026-01-09 04:17:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:17:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/acd (142) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.593281580000001 5.593281580000001 9.093977239999999 b 5.593281580000001 -5.593281580000001 9.093977239999999 c 5.593281580000001 5.593281580000001 -9.093977239999999 Atomic positions (fractional): 1 Cs 0.62500000000000 0.23375837467156 0.10875837467156 132.905 2 Cs 0.12500000000000 0.51624162532844 0.89124162532844 132.905 3 Cs 0.98375837467156 0.37500000000000 0.10875837467156 132.905 4 Cs 0.26624162532844 0.87500000000000 0.89124162532844 132.905 5 Cs 0.48375837467156 0.37500000000000 0.60875837467156 132.905 6 Cs 0.76624162532844 0.87500000000000 0.39124162532844 132.905 7 Cs 0.62500000000000 0.73375837467156 0.60875837467156 132.905 8 Cs 0.12500000000000 0.01624162532844 0.39124162532844 132.905 9 Cs 0.12024111647874 0.37975888352126 0.50000000000000 132.905 10 Cs 0.87975888352126 0.62024111647874 0.50000000000000 132.905 11 Cs 0.37024111647874 0.37024111647874 0.24048223295748 132.905 12 Cs 0.12975888352126 0.12975888352126 0.75951776704252 132.905 13 Cs 0.62975888352126 0.87024111647874 0.00000000000000 132.905 14 Cs 0.87024111647874 0.62975888352126 0.00000000000000 132.905 15 Cs 0.37975888352126 0.87975888352126 0.25951776704252 132.905 16 Cs 0.62024111647874 0.12024111647874 0.74048223295748 132.905 17 Si 0.35392907488650 0.88917085294619 0.64929695440856 28.085 18 Si 0.23987389853764 0.70463212047795 0.35070304559144 28.085 19 Si 0.01012610146236 0.86082914705381 0.96475822194031 28.085 20 Si 0.89607092511350 0.04536787952205 0.03524177805969 28.085 21 Si 0.79536787952205 0.26012610146236 0.64929695440856 28.085 22 Si 0.61082914705381 0.14607092511350 0.35070304559144 28.085 23 Si 0.45463212047795 0.60392907488650 0.96475822194031 28.085 24 Si 0.63917085294619 0.48987389853764 0.03524177805969 28.085 25 Si 0.39607092511350 0.36082914705381 0.85070304559144 28.085 26 Si 0.51012610146236 0.54536787952205 0.14929695440856 28.085 27 Si 0.73987389853764 0.38917085294619 0.53524177805969 28.085 28 Si 0.85392907488650 0.20463212047795 0.46475822194031 28.085 29 Si 0.95463212047795 0.98987389853764 0.85070304559144 28.085 30 Si 0.13917085294619 0.10392907488650 0.14929695440856 28.085 31 Si 0.29536787952205 0.64607092511350 0.53524177805969 28.085 32 Si 0.11082914705381 0.76012610146236 0.46475822194031 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.186563160000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.186563160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.187954479999998 Atomic positions (fractional): 1 Cs 0.85875837467156 0.25000000000000 0.37500000000000 132.905 > 1 2 Cs 0.14124162532844 0.75000000000000 0.37500000000000 132.905 > 2 3 Cs 0.25000000000000 0.85875837467156 0.12500000000000 132.905 > 3 4 Cs 0.75000000000000 0.14124162532844 0.12500000000000 132.905 > 4 5 Cs 0.25000000000000 0.35875837467156 0.12500000000000 132.905 > 5 6 Cs 0.75000000000000 0.64124162532844 0.12500000000000 132.905 > 6 7 Cs 0.35875837467156 0.25000000000000 0.37500000000000 132.905 > 7 8 Cs 0.64124162532844 0.75000000000000 0.37500000000000 132.905 > 8 9 Cs 0.37975888352126 0.12024111647874 0.00000000000000 132.905 > 9 10 Cs 0.62024111647874 0.87975888352126 0.00000000000000 132.905 > 10 11 Cs 0.12024111647874 0.12024111647874 0.25000000000000 132.905 > 11 12 Cs 0.87975888352126 0.87975888352126 0.25000000000000 132.905 > 12 13 Cs 0.62024111647874 0.37975888352126 0.25000000000000 132.905 > 13 14 Cs 0.37975888352126 0.62024111647874 0.25000000000000 132.905 > 14 15 Cs 0.87975888352126 0.37975888352126 0.00000000000000 132.905 > 15 16 Cs 0.12024111647874 0.62024111647874 0.00000000000000 132.905 > 16 17 Cs 0.35875837467156 0.75000000000000 0.87500000000000 132.905 > 1 18 Cs 0.64124162532844 0.25000000000000 0.87500000000000 132.905 > 2 19 Cs 0.75000000000000 0.35875837467156 0.62500000000000 132.905 > 3 20 Cs 0.25000000000000 0.64124162532844 0.62500000000000 132.905 > 4 21 Cs 0.75000000000000 0.85875837467156 0.62500000000000 132.905 > 5 22 Cs 0.25000000000000 0.14124162532844 0.62500000000000 132.905 > 6 23 Cs 0.85875837467156 0.75000000000000 0.87500000000000 132.905 > 7 24 Cs 0.14124162532844 0.25000000000000 0.87500000000000 132.905 > 8 25 Cs 0.87975888352126 0.62024111647874 0.50000000000000 132.905 > 9 26 Cs 0.12024111647874 0.37975888352126 0.50000000000000 132.905 > 10 27 Cs 0.62024111647874 0.62024111647874 0.75000000000000 132.905 > 11 28 Cs 0.37975888352126 0.37975888352126 0.75000000000000 132.905 > 12 29 Cs 0.12024111647874 0.87975888352126 0.75000000000000 132.905 > 13 30 Cs 0.87975888352126 0.12024111647874 0.75000000000000 132.905 > 14 31 Cs 0.37975888352126 0.87975888352126 0.50000000000000 132.905 > 15 32 Cs 0.62024111647874 0.12024111647874 0.50000000000000 132.905 > 16 33 Si 0.59226936623412 0.05702758817443 0.29690148671207 28.085 > 33 34 Si 0.40773063376588 0.94297241182557 0.29690148671207 28.085 > 34 35 Si 0.40773063376588 0.55702758817443 0.45309851328793 28.085 > 35 36 Si 0.59226936623412 0.44297241182557 0.45309851328793 28.085 > 36 37 Si 0.05702758817443 0.59226936623412 0.20309851328793 28.085 > 37 38 Si 0.94297241182557 0.40773063376588 0.20309851328793 28.085 > 38 39 Si 0.55702758817443 0.40773063376588 0.04690148671207 28.085 > 39 40 Si 0.44297241182557 0.59226936623412 0.04690148671207 28.085 > 40 41 Si 0.90773063376588 0.94297241182557 0.45309851328793 28.085 > 41 42 Si 0.09226936623412 0.05702758817443 0.45309851328793 28.085 > 42 43 Si 0.09226936623412 0.44297241182557 0.29690148671207 28.085 > 43 44 Si 0.90773063376588 0.55702758817443 0.29690148671207 28.085 > 44 45 Si 0.94297241182557 0.90773063376588 0.04690148671207 28.085 > 45 46 Si 0.05702758817443 0.09226936623412 0.04690148671207 28.085 > 46 47 Si 0.44297241182557 0.09226936623412 0.20309851328793 28.085 > 47 48 Si 0.55702758817443 0.90773063376588 0.20309851328793 28.085 > 48 49 Si 0.09226936623412 0.55702758817443 0.79690148671207 28.085 > 33 50 Si 0.90773063376588 0.44297241182557 0.79690148671207 28.085 > 34 51 Si 0.90773063376588 0.05702758817443 0.95309851328793 28.085 > 35 52 Si 0.09226936623412 0.94297241182557 0.95309851328793 28.085 > 36 53 Si 0.55702758817443 0.09226936623412 0.70309851328793 28.085 > 37 54 Si 0.44297241182557 0.90773063376588 0.70309851328793 28.085 > 38 55 Si 0.05702758817443 0.90773063376588 0.54690148671207 28.085 > 39 56 Si 0.94297241182557 0.09226936623412 0.54690148671207 28.085 > 40 57 Si 0.40773063376588 0.44297241182557 0.95309851328793 28.085 > 41 58 Si 0.59226936623412 0.55702758817443 0.95309851328793 28.085 > 42 59 Si 0.59226936623412 0.94297241182557 0.79690148671207 28.085 > 43 60 Si 0.40773063376588 0.05702758817443 0.79690148671207 28.085 > 44 61 Si 0.44297241182557 0.40773063376588 0.54690148671207 28.085 > 45 62 Si 0.55702758817443 0.59226936623412 0.54690148671207 28.085 > 46 63 Si 0.94297241182557 0.59226936623412 0.70309851328793 28.085 > 47 64 Si 0.05702758817443 0.40773063376588 0.70309851328793 28.085 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.4386994 0.0000000 0.0000000 0.0000000 7.4386994 0.0000000 0.0000000 0.0000000 7.1187438 -------------------------- Born effective charges -------------------------- 1 Cs 1.1589232 0.0000000 0.0000000 0.0000000 1.5872979 -0.3662424 0.0000000 -0.5568220 1.0986165 2 Cs 1.1589232 0.0000000 0.0000000 0.0000000 1.5872979 0.3662424 0.0000000 0.5568220 1.0986165 3 Cs 1.5872979 0.0000000 0.3662424 0.0000000 1.1589232 0.0000000 0.5568220 0.0000000 1.0986165 4 Cs 1.5872979 0.0000000 -0.3662424 0.0000000 1.1589232 0.0000000 -0.5568220 0.0000000 1.0986165 5 Cs 1.5872979 0.0000000 -0.3662424 0.0000000 1.1589232 0.0000000 -0.5568220 0.0000000 1.0986165 6 Cs 1.5872979 0.0000000 0.3662424 0.0000000 1.1589232 0.0000000 0.5568220 0.0000000 1.0986165 7 Cs 1.1589232 0.0000000 0.0000000 0.0000000 1.5872979 0.3662424 0.0000000 0.5568220 1.0986165 8 Cs 1.1589232 0.0000000 0.0000000 0.0000000 1.5872979 -0.3662424 0.0000000 -0.5568220 1.0986165 9 Cs 1.1790974 0.3131390 -0.0494483 0.3131390 1.1790974 -0.0494483 0.0186426 0.0186426 1.3987965 10 Cs 1.1790974 0.3131390 0.0494483 0.3131390 1.1790974 0.0494483 -0.0186426 -0.0186426 1.3987965 11 Cs 1.1790974 -0.3131390 -0.0494483 -0.3131390 1.1790974 0.0494483 0.0186426 -0.0186426 1.3987965 12 Cs 1.1790974 -0.3131390 0.0494483 -0.3131390 1.1790974 -0.0494483 -0.0186426 0.0186426 1.3987965 13 Cs 1.1790974 0.3131390 -0.0494483 0.3131390 1.1790974 -0.0494483 0.0186426 0.0186426 1.3987965 14 Cs 1.1790974 0.3131390 0.0494483 0.3131390 1.1790974 0.0494483 -0.0186426 -0.0186426 1.3987965 15 Cs 1.1790974 -0.3131390 -0.0494483 -0.3131390 1.1790974 0.0494483 0.0186426 -0.0186426 1.3987965 16 Cs 1.1790974 -0.3131390 0.0494483 -0.3131390 1.1790974 -0.0494483 -0.0186426 0.0186426 1.3987965 17 Si -1.3400088 -0.2168058 -0.1661987 -0.1657078 -1.2121992 -0.1973223 -0.2352371 -0.2268683 -1.2487065 18 Si -1.3400088 -0.2168058 0.1661987 -0.1657078 -1.2121992 0.1973223 0.2352371 0.2268683 -1.2487065 19 Si -1.3400088 0.2168058 -0.1661987 0.1657078 -1.2121992 0.1973223 -0.2352371 0.2268683 -1.2487065 20 Si -1.3400088 0.2168058 0.1661987 0.1657078 -1.2121992 -0.1973223 0.2352371 -0.2268683 -1.2487065 21 Si -1.2121992 -0.1657078 0.1973223 -0.2168058 -1.3400088 0.1661987 0.2268683 0.2352371 -1.2487065 22 Si -1.2121992 -0.1657078 -0.1973223 -0.2168058 -1.3400088 -0.1661987 -0.2268683 -0.2352371 -1.2487065 23 Si -1.2121992 0.1657078 -0.1973223 0.2168058 -1.3400088 0.1661987 -0.2268683 0.2352371 -1.2487065 24 Si -1.2121992 0.1657078 0.1973223 0.2168058 -1.3400088 -0.1661987 0.2268683 -0.2352371 -1.2487065 25 Si -1.3400088 -0.2168058 -0.1661987 -0.1657078 -1.2121992 -0.1973223 -0.2352371 -0.2268683 -1.2487065 26 Si -1.3400088 -0.2168058 0.1661987 -0.1657078 -1.2121992 0.1973223 0.2352371 0.2268683 -1.2487065 27 Si -1.3400088 0.2168058 -0.1661987 0.1657078 -1.2121992 0.1973223 -0.2352371 0.2268683 -1.2487065 28 Si -1.3400088 0.2168058 0.1661987 0.1657078 -1.2121992 -0.1973223 0.2352371 -0.2268683 -1.2487065 29 Si -1.2121992 -0.1657078 0.1973223 -0.2168058 -1.3400088 0.1661987 0.2268683 0.2352371 -1.2487065 30 Si -1.2121992 -0.1657078 -0.1973223 -0.2168058 -1.3400088 -0.1661987 -0.2268683 -0.2352371 -1.2487065 31 Si -1.2121992 0.1657078 -0.1973223 0.2168058 -1.3400088 0.1661987 -0.2268683 0.2352371 -1.2487065 32 Si -1.2121992 0.1657078 0.1973223 0.2168058 -1.3400088 -0.1661987 0.2268683 -0.2352371 -1.2487065 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 4 24 ] Grid generation matrix: [ 0 4 4 ] [ 4 0 4 ] [ 3 3 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.40, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 -0.000 0.000) 0.000 0.982 ( -0.000 0.000 0.000) 0.000 1.000 ( 0.000 -0.000 0.000) 0.000 1.000 ( 0.000 0.000 0.000) 0.000 1.038 ( 0.000 -0.000 0.000) 0.000 1.038 ( 0.000 -0.000 -0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 -0.000 0.000) 0.000 1.150 ( -0.000 0.000 -0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.244 ( -0.000 -0.000 -0.000) 0.000 1.261 ( 0.000 0.000 -0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 -0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 -0.000 0.000) 0.000 1.528 ( 0.000 -0.000 -0.000) 0.000 1.629 ( -0.000 0.000 0.000) 0.000 1.641 ( 0.000 -0.000 -0.000) 0.000 1.641 ( -0.000 0.000 -0.000) 0.000 1.654 ( 0.000 -0.000 -0.000) 0.000 1.689 ( -0.000 -0.000 0.000) 0.000 1.702 ( -0.000 -0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.753 ( -0.000 0.000 -0.000) 0.000 1.781 ( -0.000 0.000 0.000) 0.000 1.781 ( -0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 -0.000) 0.000 1.823 ( 0.000 0.000 -0.000) 0.000 1.857 ( 0.000 0.000 -0.000) 0.000 1.950 ( 0.000 0.000 -0.000) 0.000 1.957 ( -0.000 0.000 -0.000) 0.000 1.957 ( 0.000 -0.000 0.000) 0.000 1.979 ( 0.000 0.000 -0.000) 0.000 1.979 ( 0.000 0.000 -0.000) 0.000 2.007 ( -0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 -0.000) 0.000 2.329 ( 0.000 -0.000 0.000) 0.000 2.335 ( 0.000 -0.000 0.000) 0.000 2.365 ( -0.000 0.000 -0.000) 0.000 2.407 ( -0.000 0.000 -0.000) 0.000 2.989 ( 0.000 0.000 -0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 -0.000 -0.000) 0.000 3.006 ( 0.000 -0.000 0.000) 0.000 3.053 ( -0.000 -0.000 -0.000) 0.000 3.089 ( -0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 -0.000 -0.000) 0.000 3.109 ( 0.000 -0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 -0.000) 0.000 3.152 ( -0.000 -0.000 -0.000) 0.000 3.238 ( -0.000 0.000 -0.000) 0.000 3.286 ( -0.000 -0.000 0.000) 0.000 3.308 ( 0.000 0.000 -0.000) 0.000 3.308 ( -0.000 0.000 -0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 -0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 -0.000 0.000) 0.000 3.384 ( -0.000 -0.000 -0.000) 0.000 3.410 ( -0.000 0.000 0.000) 0.000 3.410 ( -0.000 0.000 -0.000) 0.000 3.494 ( 0.000 0.000 -0.000) 0.000 8.300 ( 0.000 -0.000 0.000) 0.000 8.330 ( 0.000 0.000 -0.000) 0.000 8.333 ( 0.000 0.000 -0.000) 0.000 8.362 ( 0.000 -0.000 0.000) 0.000 8.442 ( 0.000 0.000 -0.000) 0.000 8.472 ( -0.000 0.000 0.000) 0.000 8.487 ( -0.000 0.000 0.000) 0.000 8.518 ( -0.000 0.000 0.000) 0.000 10.488 ( 0.000 0.000 0.000) 0.000 10.505 ( -0.000 0.000 0.000) 0.000 10.512 ( 0.000 0.000 0.000) 0.000 10.521 ( 0.000 0.000 0.000) 0.000 10.545 ( 0.000 0.000 0.000) 0.000 10.545 ( -0.000 0.000 0.000) 0.000 10.545 ( -0.000 -0.000 -0.000) 0.000 10.545 ( -0.000 0.000 0.000) 0.000 10.561 ( 0.000 0.000 -0.000) 0.000 10.561 ( 0.000 -0.000 -0.000) 0.000 10.576 ( 0.000 -0.000 0.000) 0.000 10.576 ( 0.000 0.000 -0.000) 0.000 14.201 ( 0.000 0.000 0.000) 0.000 14.209 ( 0.000 0.000 0.000) 0.000 14.217 ( 0.000 0.000 0.000) 0.000 14.219 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 10.135 10.135 0.000) 14.333 0.531 ( 10.871 10.871 0.000) 15.374 0.850 ( 16.067 16.067 0.000) 22.722 0.941 ( -0.817 -0.817 -0.000) 1.156 0.967 ( -1.655 -1.655 -0.000) 2.340 1.005 ( 1.066 1.066 0.000) 1.508 1.019 ( -1.518 -1.518 -0.000) 2.147 1.025 ( 0.982 0.982 0.000) 1.388 1.035 ( 0.079 0.079 0.000) 0.111 1.045 ( 0.192 0.192 0.000) 0.271 1.048 ( -1.647 -1.647 -0.000) 2.329 1.111 ( -1.649 -1.649 -0.000) 2.332 1.135 ( -0.426 -0.426 -0.000) 0.602 1.166 ( -1.173 -1.173 -0.000) 1.658 1.184 ( -0.677 -0.677 -0.000) 0.957 1.207 ( -1.622 -1.622 -0.000) 2.294 1.234 ( -0.437 -0.437 -0.000) 0.618 1.241 ( 0.010 0.010 0.000) 0.014 1.244 ( -0.613 -0.613 -0.000) 0.867 1.287 ( -1.279 -1.279 -0.000) 1.809 1.350 ( -3.745 -3.745 -0.000) 5.296 1.509 ( 0.635 0.635 0.000) 0.898 1.541 ( -1.861 -1.861 -0.000) 2.632 1.622 ( -1.836 -1.836 -0.000) 2.596 1.652 ( -0.145 -0.145 -0.000) 0.205 1.656 ( -2.282 -2.282 -0.000) 3.228 1.679 ( -0.715 -0.715 -0.000) 1.011 1.714 ( 0.577 0.577 0.000) 0.815 1.715 ( 1.599 1.599 0.000) 2.261 1.751 ( 0.376 0.376 0.000) 0.532 1.775 ( 2.129 2.129 0.000) 3.010 1.784 ( 1.075 1.075 0.000) 1.520 1.852 ( 0.864 0.864 0.000) 1.221 1.859 ( 1.180 1.180 0.000) 1.668 1.905 ( 2.496 2.496 0.000) 3.530 1.907 ( 0.071 0.071 0.000) 0.100 1.944 ( -0.590 -0.590 -0.000) 0.835 1.950 ( 0.354 0.354 0.000) 0.501 1.958 ( 0.321 0.321 0.000) 0.454 1.969 ( -0.247 -0.247 -0.000) 0.350 1.982 ( -1.720 -1.720 -0.000) 2.433 2.077 ( 2.999 2.999 0.000) 4.242 2.220 ( -4.774 -4.774 -0.000) 6.752 2.222 ( -1.683 -1.683 -0.000) 2.380 2.234 ( -3.010 -3.010 -0.000) 4.256 2.309 ( -0.892 -0.892 -0.000) 1.262 2.338 ( -1.265 -1.265 -0.000) 1.790 2.367 ( -0.321 -0.321 -0.000) 0.454 2.990 ( -1.126 -1.126 -0.000) 1.592 2.992 ( 0.046 0.046 0.000) 0.066 3.010 ( 1.467 1.467 0.000) 2.074 3.036 ( -1.210 -1.210 -0.000) 1.711 3.055 ( -0.683 -0.683 -0.000) 0.965 3.090 ( 0.594 0.594 0.000) 0.841 3.096 ( 0.536 0.536 0.000) 0.759 3.112 ( 0.207 0.207 0.000) 0.293 3.129 ( -0.315 -0.315 -0.000) 0.446 3.154 ( 0.957 0.957 0.000) 1.353 3.209 ( 0.961 0.961 0.000) 1.360 3.210 ( 1.569 1.569 0.000) 2.219 3.261 ( 0.993 0.993 0.000) 1.404 3.299 ( 0.605 0.605 0.000) 0.855 3.312 ( 0.279 0.279 0.000) 0.395 3.371 ( 0.087 0.087 0.000) 0.123 3.371 ( -0.289 -0.289 -0.000) 0.408 3.386 ( -0.610 -0.610 -0.000) 0.863 3.393 ( -0.494 -0.494 -0.000) 0.699 3.396 ( -0.000 -0.000 -0.000) 0.000 3.407 ( 1.431 1.431 0.000) 2.024 3.451 ( 1.809 1.809 0.000) 2.559 3.459 ( -0.944 -0.944 -0.000) 1.335 3.825 ( -4.941 -4.941 -0.000) 6.988 8.315 ( 0.530 0.530 0.000) 0.750 8.326 ( -0.232 -0.232 -0.000) 0.328 8.336 ( 0.168 0.168 0.000) 0.238 8.346 ( -0.597 -0.597 -0.000) 0.844 8.448 ( 0.223 0.223 0.000) 0.315 8.469 ( -0.152 -0.152 -0.000) 0.215 8.489 ( 0.100 0.100 0.000) 0.141 8.510 ( -0.290 -0.290 -0.000) 0.410 10.493 ( 0.223 0.223 0.000) 0.316 10.506 ( 0.077 0.077 0.000) 0.108 10.509 ( -0.076 -0.076 -0.000) 0.107 10.517 ( -0.150 -0.150 -0.000) 0.212 10.547 ( 0.122 0.122 0.000) 0.172 10.550 ( 0.198 0.198 0.000) 0.280 10.555 ( 0.310 0.310 0.000) 0.438 10.556 ( 0.162 0.162 0.000) 0.229 10.564 ( 0.071 0.071 0.000) 0.100 10.564 ( 0.117 0.117 0.000) 0.165 10.572 ( -0.168 -0.168 -0.000) 0.238 10.573 ( -0.291 -0.291 -0.000) 0.412 14.202 ( 0.039 0.039 0.000) 0.055 14.208 ( -0.056 -0.056 -0.000) 0.079 14.217 ( 0.017 0.017 0.000) 0.024 14.218 ( -0.011 -0.011 -0.000) 0.016 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -3.864 -3.864 -0.000) 5.464 0.830 ( 3.864 3.864 0.000) 5.464 0.935 ( -4.225 -4.225 -0.000) 5.976 0.935 ( 4.225 4.225 0.000) 5.976 0.956 ( -0.662 -0.662 -0.000) 0.936 0.956 ( 0.662 0.662 0.000) 0.936 1.039 ( -1.413 -1.413 -0.000) 1.999 1.039 ( 1.413 1.413 0.000) 1.999 1.050 ( -0.320 -0.320 -0.000) 0.453 1.050 ( 0.320 0.320 0.000) 0.453 1.073 ( -0.793 -0.793 -0.000) 1.121 1.073 ( 0.793 0.793 0.000) 1.121 1.088 ( -2.309 -2.309 -0.000) 3.265 1.088 ( 2.309 2.309 0.000) 3.265 1.138 ( -0.869 -0.869 -0.000) 1.228 1.138 ( 0.869 0.869 0.000) 1.228 1.240 ( -0.504 -0.504 -0.000) 0.713 1.240 ( 0.504 0.504 0.000) 0.713 1.242 ( -0.038 -0.038 -0.000) 0.054 1.242 ( 0.038 0.038 0.000) 0.054 1.538 ( -1.720 -1.720 -0.000) 2.433 1.538 ( 1.720 1.720 0.000) 2.433 1.570 ( -7.562 -7.562 -0.000) 10.695 1.570 ( 7.562 7.562 0.000) 10.695 1.578 ( -1.388 -1.388 -0.000) 1.962 1.578 ( 1.388 1.388 0.000) 1.962 1.680 ( -2.696 -2.696 -0.000) 3.812 1.680 ( 2.696 2.696 0.000) 3.812 1.759 ( -0.410 -0.410 -0.000) 0.580 1.759 ( 0.410 0.410 0.000) 0.580 1.795 ( -0.098 -0.098 -0.000) 0.139 1.795 ( 0.098 0.098 0.000) 0.139 1.882 ( -1.632 -1.632 -0.000) 2.308 1.882 ( 1.632 1.632 0.000) 2.308 1.914 ( -1.400 -1.400 -0.000) 1.979 1.914 ( 1.400 1.400 0.000) 1.979 1.953 ( -1.283 -1.283 0.000) 1.815 1.953 ( 0.985 0.985 0.000) 1.394 1.953 ( -0.985 -0.985 0.000) 1.394 1.953 ( 1.283 1.283 0.000) 1.815 1.974 ( -1.779 -1.779 -0.000) 2.515 1.974 ( 1.779 1.779 0.000) 2.515 2.177 ( -0.289 -0.289 -0.000) 0.409 2.177 ( 0.289 0.289 0.000) 0.409 2.252 ( -2.439 -2.439 -0.000) 3.449 2.252 ( 2.439 2.439 0.000) 3.449 2.322 ( -1.587 -1.587 -0.000) 2.244 2.322 ( 1.587 1.587 0.000) 2.244 2.958 ( -0.418 -0.418 -0.000) 0.592 2.958 ( 0.418 0.418 0.000) 0.592 3.034 ( -0.574 -0.574 -0.000) 0.812 3.034 ( 0.574 0.574 0.000) 0.812 3.106 ( -0.990 -0.990 -0.000) 1.401 3.106 ( 0.990 0.990 0.000) 1.401 3.113 ( -0.355 -0.355 -0.000) 0.502 3.113 ( 0.355 0.355 0.000) 0.502 3.135 ( -1.671 -1.671 -0.000) 2.363 3.135 ( 1.671 1.671 0.000) 2.363 3.246 ( -0.144 -0.144 -0.000) 0.204 3.246 ( 0.144 0.144 0.000) 0.204 3.327 ( -2.013 -2.013 -0.000) 2.847 3.327 ( 2.013 2.013 0.000) 2.847 3.330 ( -0.041 -0.041 -0.000) 0.058 3.330 ( 0.041 0.041 0.000) 0.058 3.348 ( -0.270 -0.270 -0.000) 0.382 3.348 ( 0.270 0.270 0.000) 0.382 3.381 ( -0.233 -0.233 -0.000) 0.329 3.381 ( 0.233 0.233 0.000) 0.329 3.457 ( -0.289 -0.289 -0.000) 0.409 3.457 ( 0.289 0.289 0.000) 0.409 3.588 ( -4.558 -4.558 -0.000) 6.446 3.588 ( 4.558 4.558 0.000) 6.446 8.324 ( -0.262 -0.262 -0.000) 0.370 8.324 ( 0.262 0.262 0.000) 0.370 8.335 ( -0.268 -0.268 -0.000) 0.379 8.335 ( 0.268 0.268 0.000) 0.379 8.459 ( -0.258 -0.258 -0.000) 0.365 8.459 ( 0.258 0.258 0.000) 0.365 8.497 ( -0.259 -0.259 -0.000) 0.367 8.497 ( 0.259 0.259 0.000) 0.367 10.504 ( -0.194 -0.194 -0.000) 0.274 10.504 ( 0.194 0.194 0.000) 0.274 10.511 ( -0.113 -0.113 -0.000) 0.160 10.511 ( 0.113 0.113 0.000) 0.160 10.556 ( -0.243 -0.243 -0.000) 0.344 10.556 ( 0.243 0.243 0.000) 0.344 10.559 ( -0.194 -0.194 -0.000) 0.274 10.559 ( 0.194 0.194 0.000) 0.274 10.564 ( -0.032 -0.032 -0.000) 0.045 10.564 ( 0.032 0.032 0.000) 0.045 10.567 ( -0.015 -0.015 -0.000) 0.021 10.567 ( 0.015 0.015 0.000) 0.021 14.205 ( -0.070 -0.070 -0.000) 0.099 14.205 ( 0.070 0.070 0.000) 0.099 14.218 ( -0.016 -0.016 -0.000) 0.022 14.218 ( 0.016 0.016 0.000) 0.022 ======================= Grid point 5 (4/18) ======================= q-point: (-0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -0.000 -12.584 -8.469) 15.168 0.509 ( -0.000 -11.270 -10.798) 15.608 0.742 ( -0.000 -19.178 -12.301) 22.784 0.899 ( 0.000 -0.096 3.979) 3.981 0.918 ( 0.000 -1.111 3.564) 3.733 0.993 ( 0.000 3.390 2.062) 3.968 1.017 ( 0.000 1.183 0.921) 1.500 1.029 ( 0.000 0.679 0.142) 0.693 1.048 ( -0.000 1.352 -2.819) 3.127 1.066 ( -0.000 -0.062 -0.446) 0.450 1.073 ( 0.000 3.567 -0.111) 3.569 1.119 ( 0.000 0.089 1.841) 1.844 1.162 ( -0.000 0.027 -2.169) 2.169 1.165 ( 0.000 -1.864 0.238) 1.879 1.184 ( 0.000 -1.564 0.443) 1.625 1.219 ( 0.000 0.733 1.654) 1.809 1.229 ( 0.000 0.706 2.636) 2.729 1.251 ( -0.000 0.041 -0.875) 0.876 1.264 ( -0.000 1.843 -2.044) 2.753 1.292 ( 0.000 0.380 1.025) 1.093 1.369 ( 0.000 4.436 2.972) 5.340 1.494 ( 0.000 0.158 0.678) 0.696 1.607 ( -0.000 2.726 -1.967) 3.361 1.610 ( 0.000 1.874 3.911) 4.337 1.655 ( -0.000 3.751 -1.491) 4.036 1.666 ( 0.000 -1.196 0.244) 1.221 1.674 ( 0.000 -0.047 0.176) 0.183 1.703 ( 0.000 2.971 0.427) 3.002 1.723 ( 0.000 0.758 0.919) 1.191 1.733 ( -0.000 -0.540 -1.881) 1.957 1.743 ( -0.000 -2.124 -0.484) 2.178 1.793 ( 0.000 -2.493 0.208) 2.501 1.824 ( -0.000 -2.574 0.027) 2.574 1.847 ( -0.000 -2.229 -0.520) 2.289 1.868 ( -0.000 -1.757 -1.279) 2.173 1.897 ( 0.000 -2.826 1.518) 3.208 1.955 ( 0.000 -0.106 1.112) 1.117 1.959 ( -0.000 1.049 -1.974) 2.235 1.968 ( 0.000 1.331 0.776) 1.541 1.972 ( -0.000 -0.845 -0.013) 0.845 1.995 ( 0.000 1.191 0.306) 1.229 2.063 ( -0.000 -4.909 -1.488) 5.130 2.170 ( 0.000 2.672 4.540) 5.268 2.226 ( 0.000 0.069 4.705) 4.705 2.305 ( -0.000 3.365 -0.936) 3.493 2.319 ( 0.000 3.116 3.393) 4.606 2.339 ( -0.000 2.602 -1.683) 3.099 2.339 ( 0.000 0.743 1.587) 1.753 2.988 ( 0.000 -0.348 0.233) 0.418 2.989 ( 0.000 -1.103 0.612) 1.261 3.005 ( 0.000 -0.505 0.872) 1.007 3.038 ( 0.000 0.906 0.793) 1.204 3.043 ( 0.000 0.470 2.251) 2.300 3.070 ( 0.000 -3.252 0.959) 3.390 3.102 ( -0.000 2.101 -0.651) 2.199 3.128 ( 0.000 -1.522 1.461) 2.109 3.136 ( -0.000 -1.515 -0.387) 1.564 3.171 ( 0.000 -1.923 1.549) 2.469 3.182 ( -0.000 1.537 -6.110) 6.300 3.236 ( -0.000 3.447 -4.140) 5.387 3.267 ( -0.000 -0.408 -2.153) 2.192 3.299 ( -0.000 -0.144 -0.566) 0.584 3.323 ( -0.000 -0.693 -0.872) 1.114 3.336 ( 0.000 -0.033 1.197) 1.198 3.348 ( 0.000 -0.795 1.568) 1.758 3.373 ( 0.000 -0.077 0.314) 0.323 3.399 ( 0.000 0.764 0.305) 0.823 3.418 ( 0.000 -1.067 0.606) 1.227 3.430 ( -0.000 1.308 -2.490) 2.812 3.460 ( 0.000 1.260 0.917) 1.559 3.485 ( -0.000 -3.038 -5.033) 5.879 3.817 ( 0.000 4.300 6.262) 7.596 8.308 ( 0.000 -0.697 0.119) 0.707 8.330 ( 0.000 -0.337 0.410) 0.531 8.333 ( -0.000 0.417 -0.453) 0.616 8.355 ( -0.000 0.688 -0.107) 0.697 8.456 ( -0.000 -0.194 -1.124) 1.141 8.478 ( -0.000 0.100 -0.775) 0.782 8.480 ( 0.000 -0.006 0.717) 0.717 8.503 ( 0.000 0.302 1.053) 1.096 10.497 ( -0.000 0.041 -0.547) 0.548 10.504 ( 0.000 0.013 0.014) 0.019 10.510 ( 0.000 0.111 0.010) 0.112 10.516 ( 0.000 0.200 0.242) 0.313 10.535 ( 0.000 -0.293 0.581) 0.650 10.538 ( 0.000 -0.422 0.436) 0.607 10.554 ( -0.000 0.043 -0.176) 0.181 10.555 ( 0.000 0.353 0.005) 0.354 10.566 ( -0.000 -0.500 -0.017) 0.500 10.568 ( 0.000 -0.606 0.219) 0.645 10.579 ( -0.000 0.377 -0.698) 0.794 10.581 ( -0.000 0.212 -0.559) 0.598 14.205 ( -0.000 -0.034 -0.338) 0.340 14.211 ( -0.000 0.045 -0.240) 0.244 14.213 ( 0.000 -0.010 0.334) 0.334 14.215 ( 0.000 -0.000 0.344) 0.344 ======================= Grid point 7 (5/18) ======================= q-point: (-0.29 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 6.283 3.543 -4.794) 8.661 0.806 ( 7.557 5.549 -3.512) 10.012 0.871 ( -3.134 2.067 4.096) 5.556 0.896 ( -5.400 3.431 4.695) 7.935 0.933 ( 0.395 -1.659 -0.342) 1.739 0.949 ( -2.035 -0.865 1.290) 2.560 1.024 ( -2.108 0.129 -1.753) 2.745 1.027 ( -0.818 1.049 -0.516) 1.426 1.044 ( 0.410 1.200 0.232) 1.289 1.059 ( 0.938 -0.598 0.815) 1.379 1.103 ( 1.972 -1.976 -1.032) 2.977 1.109 ( -1.769 -2.682 -0.643) 3.277 1.130 ( -0.926 -1.195 -1.468) 2.107 1.154 ( 1.580 -0.193 -1.218) 2.004 1.181 ( -0.033 -2.468 0.243) 2.480 1.196 ( -1.010 -0.453 -0.437) 1.190 1.215 ( -0.339 -0.878 -0.281) 0.982 1.239 ( -0.575 -1.999 -0.774) 2.219 1.247 ( -0.009 -1.235 1.689) 2.093 1.266 ( 0.169 -1.640 1.546) 2.260 1.407 ( 12.332 7.050 -4.051) 14.771 1.503 ( -9.007 5.763 5.368) 11.964 1.530 ( -1.548 -0.029 -0.835) 1.759 1.549 ( 2.586 0.678 1.379) 3.008 1.603 ( -0.927 -2.463 -0.653) 2.711 1.615 ( 0.977 -2.180 0.619) 2.467 1.670 ( -1.446 -0.358 -1.461) 2.086 1.688 ( 0.714 0.756 0.724) 1.267 1.755 ( 1.091 0.972 -0.451) 1.530 1.767 ( -0.748 1.109 0.830) 1.574 1.796 ( -1.477 0.787 -1.309) 2.125 1.810 ( 0.003 1.003 -0.789) 1.277 1.860 ( -0.475 0.013 -0.003) 0.475 1.873 ( 0.189 0.147 -0.246) 0.344 1.901 ( 0.044 -0.093 0.997) 1.003 1.916 ( -0.719 -1.508 1.403) 2.182 1.924 ( 1.935 -0.338 0.039) 1.964 1.937 ( -0.836 0.459 0.589) 1.121 1.970 ( -0.981 -0.836 -1.109) 1.700 1.972 ( -0.321 0.067 -0.730) 0.800 2.026 ( 1.281 -2.020 -1.823) 3.007 2.084 ( -2.069 0.429 3.033) 3.696 2.119 ( 1.015 -4.430 -1.170) 4.693 2.149 ( -1.921 -1.035 1.356) 2.570 2.241 ( 0.881 1.854 -2.620) 3.328 2.273 ( -1.256 1.405 0.815) 2.053 2.316 ( -0.325 -1.061 -0.457) 1.200 2.330 ( -1.023 0.514 0.747) 1.367 2.978 ( -0.417 -0.361 -1.242) 1.359 2.999 ( -1.089 -1.082 -0.650) 1.667 3.014 ( -0.374 -0.021 1.142) 1.202 3.018 ( 0.612 0.106 0.648) 0.898 3.068 ( 2.069 2.010 -0.313) 2.902 3.078 ( -1.199 2.022 0.882) 2.511 3.126 ( 0.052 0.832 -2.301) 2.447 3.138 ( -0.398 0.743 -1.033) 1.333 3.144 ( -1.056 0.187 -2.925) 3.115 3.172 ( -0.804 -1.491 -0.307) 1.721 3.213 ( 2.670 -0.548 3.396) 4.355 3.218 ( 2.291 -0.752 3.681) 4.401 3.296 ( 1.197 1.026 -0.923) 1.827 3.314 ( 0.014 0.712 0.730) 1.020 3.334 ( 0.116 0.506 -0.844) 0.990 3.350 ( -0.155 0.665 0.711) 0.986 3.357 ( -0.762 -0.701 -0.067) 1.037 3.362 ( 0.015 -0.645 0.475) 0.801 3.381 ( 0.673 -0.543 -0.166) 0.880 3.387 ( -1.187 -1.191 0.247) 1.700 3.445 ( -1.110 1.601 -1.559) 2.495 3.481 ( 2.128 2.518 1.799) 3.756 3.541 ( 3.704 -2.255 -5.948) 7.361 3.645 ( -5.470 -3.823 4.771) 8.204 8.322 ( -0.400 0.142 -0.279) 0.508 8.328 ( 0.643 0.101 0.299) 0.716 8.333 ( -0.635 -0.237 -0.285) 0.735 8.339 ( 0.415 -0.238 0.262) 0.545 8.464 ( 0.221 0.151 -0.903) 0.942 8.474 ( -0.007 -0.229 -0.930) 0.957 8.482 ( 0.057 0.157 0.944) 0.958 8.493 ( -0.228 -0.226 0.921) 0.975 10.502 ( 0.212 0.149 -0.275) 0.378 10.506 ( -0.001 0.144 0.125) 0.191 10.508 ( -0.018 -0.085 -0.076) 0.116 10.511 ( -0.129 -0.078 0.199) 0.249 10.545 ( -0.356 0.550 0.027) 0.656 10.547 ( 0.115 0.494 0.196) 0.544 10.555 ( -0.120 0.261 -0.024) 0.288 10.555 ( -0.016 0.273 -0.003) 0.274 10.567 ( -0.408 -0.215 -0.445) 0.641 10.569 ( -0.308 -0.255 -0.521) 0.657 10.575 ( 0.577 -0.402 0.378) 0.798 10.577 ( 0.599 -0.442 0.355) 0.824 14.207 ( 0.044 0.052 -0.338) 0.344 14.209 ( -0.071 -0.033 -0.298) 0.308 14.214 ( -0.030 0.039 0.347) 0.351 14.215 ( 0.022 -0.013 0.287) 0.288 ======================= Grid point 9 (6/18) ======================= q-point: ( 0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.000 9.412 4.260) 10.331 0.734 ( 0.000 7.313 6.286) 9.643 0.835 ( -0.000 -3.896 -5.274) 6.557 0.861 ( -0.000 -6.454 -5.371) 8.397 0.952 ( 0.000 0.321 0.512) 0.604 0.966 ( -0.000 -3.062 -0.856) 3.179 1.011 ( 0.000 -0.991 2.804) 2.974 1.020 ( 0.000 0.009 0.986) 0.986 1.030 ( -0.000 0.197 -0.901) 0.922 1.061 ( -0.000 0.731 -1.364) 1.547 1.125 ( 0.000 -1.157 1.346) 1.775 1.138 ( 0.000 3.086 0.167) 3.091 1.151 ( 0.000 1.224 1.178) 1.699 1.171 ( -0.000 -0.185 -0.979) 0.996 1.201 ( 0.000 -1.198 0.495) 1.296 1.211 ( -0.000 -0.802 -0.223) 0.832 1.237 ( 0.000 0.377 1.967) 2.003 1.256 ( 0.000 4.569 0.402) 4.587 1.260 ( 0.000 0.370 0.512) 0.631 1.272 ( -0.000 -0.334 -1.101) 1.151 1.338 ( 0.000 7.022 2.389) 7.417 1.427 ( -0.000 -10.498 -6.363) 12.276 1.536 ( -0.000 -3.102 -0.240) 3.111 1.539 ( -0.000 2.931 -0.492) 2.972 1.637 ( 0.000 -1.685 0.328) 1.716 1.641 ( 0.000 1.309 -0.059) 1.310 1.669 ( 0.000 -0.690 0.634) 0.937 1.675 ( -0.000 0.365 -0.097) 0.377 1.743 ( -0.000 -0.039 -0.212) 0.216 1.743 ( -0.000 1.022 -0.334) 1.075 1.789 ( 0.000 -1.806 1.080) 2.104 1.790 ( 0.000 1.442 1.358) 1.981 1.871 ( 0.000 -0.575 0.643) 0.862 1.877 ( -0.000 1.861 -0.822) 2.034 1.904 ( 0.000 -2.527 1.150) 2.776 1.925 ( 0.000 3.212 0.211) 3.219 1.930 ( -0.000 -0.362 -0.429) 0.561 1.932 ( -0.000 -1.540 -1.707) 2.299 1.963 ( 0.000 -1.669 0.363) 1.708 1.972 ( -0.000 0.491 -0.160) 0.517 2.045 ( 0.000 4.347 0.856) 4.431 2.072 ( -0.000 -5.394 -2.043) 5.768 2.183 ( 0.000 -4.962 2.265) 5.455 2.191 ( 0.000 5.052 1.745) 5.345 2.237 ( -0.000 -3.024 -0.914) 3.159 2.245 ( -0.000 -0.273 -1.277) 1.306 2.300 ( 0.000 -0.721 1.840) 1.976 2.331 ( -0.000 0.240 -1.330) 1.351 2.987 ( 0.000 -0.332 0.509) 0.608 3.012 ( -0.000 0.114 -0.963) 0.970 3.014 ( 0.000 -1.266 0.216) 1.284 3.026 ( -0.000 0.823 -1.525) 1.733 3.043 ( 0.000 -2.237 0.902) 2.412 3.044 ( -0.000 1.379 -0.113) 1.383 3.114 ( 0.000 0.401 1.511) 1.563 3.118 ( 0.000 -1.772 1.146) 2.110 3.142 ( 0.000 -1.651 3.210) 3.609 3.190 ( 0.000 -1.099 0.700) 1.303 3.219 ( -0.000 4.700 -4.080) 6.224 3.230 ( -0.000 3.325 -3.510) 4.835 3.284 ( 0.000 0.905 1.218) 1.517 3.306 ( -0.000 0.431 -0.754) 0.868 3.331 ( 0.000 -0.260 0.132) 0.292 3.338 ( -0.000 0.188 -0.812) 0.833 3.367 ( -0.000 -1.839 -0.052) 1.840 3.368 ( -0.000 1.366 -0.897) 1.634 3.388 ( 0.000 1.006 0.851) 1.318 3.402 ( -0.000 -1.312 -0.064) 1.313 3.428 ( 0.000 -1.388 0.724) 1.565 3.450 ( -0.000 1.692 -1.189) 2.068 3.572 ( 0.000 4.612 7.429) 8.744 3.695 ( -0.000 -6.206 -5.445) 8.256 8.321 ( 0.000 -0.620 0.301) 0.689 8.327 ( -0.000 0.878 -0.346) 0.944 8.336 ( 0.000 -0.874 0.289) 0.921 8.341 ( -0.000 0.632 -0.251) 0.680 8.462 ( 0.000 0.270 0.891) 0.931 8.477 ( 0.000 0.039 0.934) 0.934 8.481 ( -0.000 0.026 -0.949) 0.949 8.496 ( -0.000 -0.266 -0.914) 0.952 10.500 ( 0.000 0.217 0.300) 0.370 10.504 ( -0.000 0.007 -0.098) 0.098 10.509 ( 0.000 0.014 0.027) 0.031 10.512 ( -0.000 -0.143 -0.253) 0.291 10.538 ( 0.000 -0.471 0.063) 0.475 10.541 ( -0.000 0.065 -0.188) 0.199 10.552 ( -0.000 -0.043 -0.021) 0.048 10.552 ( -0.000 0.160 -0.050) 0.168 10.569 ( 0.000 -0.419 0.578) 0.714 10.572 ( 0.000 -0.271 0.618) 0.675 10.580 ( -0.000 0.452 -0.431) 0.625 10.583 ( -0.000 0.644 -0.455) 0.789 14.206 ( 0.000 0.037 0.343) 0.345 14.209 ( 0.000 -0.075 0.286) 0.296 14.213 ( -0.000 -0.031 -0.357) 0.359 14.215 ( -0.000 0.018 -0.272) 0.272 ======================= Grid point 10 (7/18) ======================= q-point: (-0.58 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 6.545 -6.545 -6.838) 11.508 0.747 ( 5.371 -5.371 -5.283) 9.252 0.862 ( 1.002 -1.002 0.308) 1.450 0.876 ( 2.010 -2.010 1.781) 3.354 0.944 ( -1.794 1.794 0.814) 2.664 0.985 ( -0.998 0.998 2.224) 2.634 0.999 ( 0.333 -0.333 0.991) 1.097 1.019 ( -2.016 2.016 1.225) 3.103 1.054 ( 2.159 -2.159 -1.072) 3.236 1.066 ( -0.426 0.426 0.518) 0.795 1.086 ( 0.868 -0.868 -0.064) 1.229 1.095 ( -0.432 0.432 0.119) 0.623 1.153 ( -0.899 0.899 1.130) 1.701 1.155 ( 0.577 -0.577 1.810) 1.986 1.180 ( -0.729 0.729 0.299) 1.073 1.190 ( -1.227 1.227 -1.742) 2.459 1.239 ( 0.101 -0.101 -0.684) 0.699 1.249 ( -1.666 1.666 0.313) 2.377 1.259 ( -0.500 0.500 -0.279) 0.760 1.268 ( -0.031 0.031 -0.149) 0.155 1.325 ( 3.088 -3.088 -5.744) 7.215 1.498 ( 0.874 -0.874 -0.136) 1.243 1.547 ( -0.289 0.289 2.568) 2.600 1.618 ( -2.127 2.127 -2.233) 3.746 1.630 ( 0.455 -0.455 4.418) 4.465 1.646 ( -2.056 2.056 0.371) 2.931 1.688 ( 0.773 -0.773 -0.874) 1.399 1.711 ( -1.095 1.095 -1.583) 2.214 1.728 ( 0.176 -0.176 1.099) 1.127 1.756 ( 0.486 -0.486 -1.417) 1.575 1.767 ( -0.828 0.828 0.206) 1.189 1.790 ( 0.363 -0.363 0.050) 0.515 1.834 ( 1.385 -1.385 1.080) 2.237 1.884 ( 1.128 -1.128 0.213) 1.609 1.885 ( 0.398 -0.398 -0.629) 0.843 1.899 ( 0.622 -0.622 -0.787) 1.181 1.914 ( -0.402 0.402 -0.269) 0.628 1.927 ( 0.200 -0.200 3.041) 3.054 1.959 ( -0.170 0.170 0.550) 0.601 1.976 ( -0.672 0.672 0.675) 1.165 2.048 ( 0.934 -0.934 -0.499) 1.412 2.048 ( 2.770 -2.770 -0.818) 4.002 2.113 ( -0.473 0.473 2.369) 2.461 2.144 ( -0.886 0.886 3.394) 3.618 2.239 ( 0.263 -0.263 -0.542) 0.657 2.286 ( -1.291 1.291 1.782) 2.551 2.321 ( -0.828 0.828 0.556) 1.296 2.332 ( -1.275 1.275 0.163) 1.811 2.974 ( 0.488 -0.488 0.775) 1.038 2.979 ( -0.152 0.152 1.423) 1.439 3.005 ( 0.450 -0.450 -0.560) 0.848 3.027 ( -0.019 0.019 0.563) 0.564 3.036 ( 1.603 -1.603 -1.125) 2.531 3.096 ( 2.973 -2.973 1.299) 4.400 3.106 ( 0.835 -0.835 1.375) 1.813 3.123 ( 0.577 -0.577 1.181) 1.435 3.130 ( -0.023 0.023 -0.208) 0.210 3.145 ( -0.006 0.006 0.963) 0.963 3.275 ( -1.805 1.805 -2.752) 3.754 3.277 ( -1.948 1.948 -5.184) 5.870 3.310 ( -0.029 0.029 -1.303) 1.303 3.324 ( -0.487 0.487 -0.850) 1.094 3.326 ( 0.009 -0.009 -1.060) 1.060 3.336 ( 0.106 -0.106 0.193) 0.244 3.350 ( -0.011 0.011 -1.210) 1.210 3.368 ( 0.228 -0.228 -0.176) 0.367 3.382 ( -0.628 0.628 0.767) 1.174 3.400 ( -0.868 0.868 1.712) 2.107 3.422 ( 0.982 -0.982 0.234) 1.409 3.532 ( 0.662 -0.662 -2.795) 2.947 3.537 ( 0.711 -0.711 -2.890) 3.060 3.633 ( -4.143 4.143 7.295) 9.357 8.312 ( 0.422 -0.422 0.000) 0.597 8.323 ( 0.229 -0.229 0.534) 0.624 8.339 ( -0.317 0.317 -0.547) 0.707 8.350 ( -0.493 0.493 -0.024) 0.697 8.466 ( -0.046 0.046 0.601) 0.604 8.478 ( -0.229 0.229 1.133) 1.178 8.481 ( 0.105 -0.105 -1.178) 1.188 8.492 ( -0.074 0.074 -0.683) 0.691 10.505 ( 0.032 -0.032 -0.079) 0.091 10.506 ( 0.012 -0.012 -0.221) 0.222 10.509 ( -0.135 0.135 0.241) 0.307 10.510 ( -0.033 0.033 0.003) 0.047 10.535 ( 0.480 -0.480 0.093) 0.686 10.537 ( 0.537 -0.537 0.155) 0.776 10.557 ( 0.014 -0.014 0.176) 0.177 10.559 ( 0.010 -0.010 0.174) 0.174 10.559 ( 0.098 -0.098 0.084) 0.162 10.562 ( 0.076 -0.076 0.219) 0.243 10.588 ( -0.417 0.417 -0.522) 0.787 10.588 ( -0.385 0.385 -0.524) 0.755 14.207 ( 0.026 -0.026 0.316) 0.318 14.208 ( 0.011 -0.011 0.351) 0.351 14.213 ( 0.037 -0.037 -0.366) 0.369 14.215 ( -0.009 0.009 -0.229) 0.230 ======================= Grid point 12 (8/18) ======================= q-point: ( 0.42 -0.08 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -9.396 9.396 5.903) 14.540 0.606 ( -7.413 7.413 9.130) 13.902 0.885 ( -4.381 4.381 0.028) 6.195 0.923 ( -0.727 0.727 -3.019) 3.189 0.944 ( -8.127 8.127 4.264) 12.258 0.976 ( 1.755 -1.755 -2.353) 3.421 1.021 ( 0.009 -0.009 -0.742) 0.742 1.028 ( 1.867 -1.867 0.128) 2.643 1.029 ( -0.536 0.536 -0.603) 0.969 1.063 ( 0.671 -0.671 0.717) 1.190 1.072 ( -0.021 0.021 2.181) 2.181 1.107 ( 0.336 -0.336 -1.885) 1.944 1.131 ( 1.241 -1.241 1.964) 2.634 1.172 ( 1.407 -1.407 0.127) 1.993 1.177 ( 0.676 -0.676 -0.590) 1.124 1.206 ( 0.021 -0.021 -1.187) 1.187 1.232 ( -1.007 1.007 -0.847) 1.658 1.237 ( 0.862 -0.862 0.411) 1.287 1.254 ( 0.983 -0.983 1.510) 2.053 1.280 ( 1.245 -1.245 -0.685) 1.890 1.319 ( 2.970 -2.970 -2.501) 4.888 1.503 ( -0.934 0.934 -0.489) 1.408 1.571 ( 2.067 -2.067 2.589) 3.904 1.602 ( 0.623 -0.623 -2.840) 2.973 1.637 ( 2.238 -2.238 -0.238) 3.174 1.664 ( 0.872 -0.872 1.283) 1.780 1.691 ( 1.477 -1.477 -1.564) 2.609 1.706 ( 1.171 -1.171 2.134) 2.701 1.709 ( -1.809 1.809 -0.689) 2.649 1.763 ( -1.270 1.270 -1.112) 2.113 1.772 ( -2.765 2.765 0.272) 3.920 1.783 ( -0.790 0.790 0.458) 1.208 1.859 ( -2.010 2.010 -2.120) 3.546 1.862 ( -0.475 0.475 1.603) 1.738 1.870 ( -1.012 1.012 0.892) 1.687 1.890 ( -0.198 0.198 -0.902) 0.945 1.936 ( 0.986 -0.986 -1.822) 2.295 1.959 ( -0.477 0.477 -0.016) 0.674 1.974 ( 0.447 -0.447 0.273) 0.688 1.980 ( 1.006 -1.006 0.340) 1.462 2.014 ( -0.887 0.887 3.047) 3.295 2.061 ( -1.676 1.676 -1.702) 2.918 2.174 ( 0.735 -0.735 -3.893) 4.029 2.199 ( 4.169 -4.169 -2.474) 6.394 2.232 ( 0.976 -0.976 0.317) 1.416 2.312 ( 1.823 -1.823 -0.549) 2.636 2.332 ( 0.722 -0.722 -0.224) 1.046 2.347 ( 0.054 -0.054 -1.831) 1.833 2.990 ( -0.372 0.372 -0.676) 0.856 2.993 ( 0.202 -0.202 0.536) 0.607 3.018 ( -0.690 0.690 -2.014) 2.238 3.024 ( -0.106 0.106 0.054) 0.159 3.035 ( 0.827 -0.827 -0.336) 1.216 3.100 ( -1.602 1.602 0.753) 2.388 3.120 ( -0.198 0.198 0.317) 0.423 3.121 ( -0.001 0.001 1.238) 1.238 3.147 ( -1.277 1.277 -1.393) 2.281 3.169 ( 0.812 -0.812 4.181) 4.336 3.183 ( -0.904 0.904 -1.881) 2.274 3.217 ( 1.391 -1.391 2.181) 2.937 3.273 ( -0.737 0.737 1.390) 1.737 3.309 ( -0.449 0.449 0.846) 1.057 3.326 ( -0.441 0.441 1.140) 1.299 3.347 ( -0.321 0.321 -1.774) 1.831 3.349 ( -0.466 0.466 -1.167) 1.340 3.371 ( 0.041 -0.041 -0.288) 0.293 3.387 ( 0.771 -0.771 -0.120) 1.097 3.425 ( 1.608 -1.608 -0.138) 2.278 3.440 ( -1.500 1.500 -1.034) 2.360 3.469 ( -0.641 0.641 4.113) 4.212 3.473 ( -0.506 0.506 2.684) 2.777 3.760 ( 4.390 -4.390 -6.105) 8.707 8.313 ( -0.501 0.501 -0.116) 0.717 8.329 ( 0.232 -0.232 0.361) 0.488 8.332 ( -0.153 0.153 -0.342) 0.404 8.348 ( 0.565 -0.565 0.143) 0.812 8.459 ( -0.187 0.187 1.089) 1.120 8.477 ( 0.134 -0.134 0.790) 0.813 8.481 ( -0.067 0.067 -0.774) 0.780 8.500 ( 0.276 -0.276 -1.041) 1.112 10.498 ( -0.120 0.120 0.449) 0.479 10.506 ( -0.058 0.058 -0.040) 0.091 10.509 ( 0.071 -0.071 0.026) 0.103 10.514 ( 0.149 -0.149 -0.233) 0.315 10.540 ( -0.346 0.346 -0.474) 0.681 10.542 ( -0.362 0.362 -0.333) 0.611 10.560 ( -0.199 0.199 0.126) 0.308 10.561 ( -0.067 0.067 -0.176) 0.200 10.562 ( -0.041 0.041 -0.160) 0.170 10.565 ( -0.082 0.082 -0.001) 0.116 10.576 ( 0.297 -0.297 0.642) 0.767 10.577 ( 0.293 -0.293 0.538) 0.679 14.206 ( -0.040 0.040 0.339) 0.344 14.210 ( 0.041 -0.041 0.257) 0.264 14.214 ( -0.020 0.020 -0.324) 0.326 14.215 ( 0.004 -0.004 -0.342) 0.342 ======================= Grid point 13 (9/18) ======================= q-point: ( 0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 0.000 15.243 0.000) 15.243 0.374 ( 0.000 15.963 0.000) 15.963 0.628 ( 0.000 26.751 0.000) 26.751 0.967 ( -0.000 -1.012 -0.000) 1.012 0.973 ( -0.000 -1.022 -0.000) 1.022 0.988 ( -0.000 -1.251 -0.000) 1.251 1.004 ( -0.000 -0.919 -0.000) 0.919 1.025 ( -0.000 -1.014 -0.000) 1.014 1.039 ( -0.000 -0.808 -0.000) 0.808 1.048 ( 0.000 0.776 0.000) 0.776 1.069 ( -0.000 -3.491 -0.000) 3.491 1.142 ( -0.000 -0.196 -0.000) 0.196 1.144 ( -0.000 -1.186 -0.000) 1.186 1.167 ( 0.000 1.922 0.000) 1.922 1.193 ( 0.000 1.668 0.000) 1.668 1.231 ( -0.000 -2.021 -0.000) 2.021 1.239 ( -0.000 -1.469 -0.000) 1.469 1.245 ( -0.000 -0.169 -0.000) 0.169 1.254 ( -0.000 -1.007 -0.000) 1.007 1.300 ( -0.000 -0.558 -0.000) 0.558 1.403 ( -0.000 -5.156 -0.000) 5.156 1.503 ( -0.000 -1.296 -0.000) 1.296 1.584 ( -0.000 -1.765 -0.000) 1.765 1.635 ( -0.000 -2.090 -0.000) 2.090 1.665 ( -0.000 -0.990 -0.000) 0.990 1.675 ( -0.000 -0.016 -0.000) 0.016 1.675 ( 0.000 1.116 0.000) 1.116 1.695 ( -0.000 -2.999 -0.000) 2.999 1.700 ( 0.000 1.259 0.000) 1.259 1.731 ( 0.000 1.000 0.000) 1.000 1.762 ( -0.000 -1.412 -0.000) 1.412 1.772 ( 0.000 0.995 0.000) 0.995 1.832 ( 0.000 3.021 0.000) 3.021 1.852 ( 0.000 2.341 0.000) 2.341 1.870 ( 0.000 3.388 0.000) 3.388 1.893 ( -0.000 -0.454 -0.000) 0.454 1.947 ( -0.000 -0.207 -0.000) 0.207 1.966 ( 0.000 0.522 0.000) 0.522 1.967 ( -0.000 -0.617 -0.000) 0.617 1.978 ( 0.000 1.090 0.000) 1.090 1.992 ( -0.000 -0.313 -0.000) 0.313 2.039 ( 0.000 4.757 0.000) 4.757 2.241 ( -0.000 -3.141 -0.000) 3.141 2.258 ( -0.000 -5.973 -0.000) 5.973 2.299 ( -0.000 -1.047 -0.000) 1.047 2.312 ( -0.000 -1.932 -0.000) 1.932 2.355 ( -0.000 -0.747 -0.000) 0.747 2.355 ( -0.000 -4.314 -0.000) 4.314 2.992 ( 0.000 0.681 0.000) 0.681 2.994 ( 0.000 0.490 0.000) 0.490 3.013 ( 0.000 0.450 0.000) 0.450 3.050 ( -0.000 -1.062 -0.000) 1.062 3.065 ( -0.000 -2.722 -0.000) 2.722 3.083 ( 0.000 0.286 0.000) 0.286 3.091 ( 0.000 0.252 0.000) 0.252 3.104 ( -0.000 -0.262 -0.000) 0.262 3.130 ( 0.000 0.048 0.000) 0.048 3.151 ( 0.000 3.094 0.000) 3.094 3.184 ( -0.000 -0.022 -0.000) 0.022 3.191 ( 0.000 3.011 0.000) 3.011 3.249 ( 0.000 0.835 0.000) 0.835 3.293 ( 0.000 0.710 0.000) 0.710 3.312 ( 0.000 0.232 0.000) 0.232 3.369 ( -0.000 -0.276 -0.000) 0.276 3.374 ( -0.000 -0.698 -0.000) 0.698 3.375 ( -0.000 -0.120 -0.000) 0.120 3.392 ( 0.000 1.615 0.000) 1.615 3.406 ( -0.000 -0.291 -0.000) 0.291 3.407 ( 0.000 1.269 0.000) 1.269 3.424 ( 0.000 1.244 0.000) 1.244 3.473 ( -0.000 -1.765 -0.000) 1.765 3.890 ( -0.000 -4.788 -0.000) 4.788 8.310 ( 0.000 0.763 0.000) 0.763 8.328 ( -0.000 -0.394 -0.000) 0.394 8.334 ( 0.000 0.340 0.000) 0.340 8.354 ( -0.000 -0.742 -0.000) 0.742 8.445 ( 0.000 0.252 0.000) 0.252 8.471 ( -0.000 -0.129 -0.000) 0.129 8.488 ( 0.000 0.079 0.000) 0.079 8.514 ( -0.000 -0.325 -0.000) 0.325 10.490 ( 0.000 0.224 0.000) 0.224 10.505 ( 0.000 0.004 0.000) 0.004 10.511 ( -0.000 -0.065 -0.000) 0.065 10.519 ( -0.000 -0.178 -0.000) 0.178 10.546 ( 0.000 0.010 0.000) 0.010 10.546 ( 0.000 0.020 0.000) 0.020 10.547 ( 0.000 0.207 0.000) 0.207 10.556 ( -0.000 -0.373 -0.000) 0.373 10.558 ( 0.000 0.471 0.000) 0.471 10.570 ( 0.000 0.704 0.000) 0.704 10.571 ( -0.000 -0.365 -0.000) 0.365 10.579 ( -0.000 -0.022 -0.000) 0.022 14.202 ( 0.000 0.030 0.000) 0.030 14.208 ( -0.000 -0.060 -0.000) 0.060 14.217 ( 0.000 0.012 0.000) 0.012 14.218 ( -0.000 -0.019 -0.000) 0.019 ======================= Grid point 14 (10/18) ======================= q-point: ( 0.13 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 4.775 8.867 0.000) 10.071 0.770 ( 6.300 8.522 0.000) 10.598 0.920 ( -1.616 -1.925 -0.000) 2.514 0.925 ( 0.781 -1.089 -0.000) 1.340 0.966 ( -0.263 -3.413 -0.000) 3.423 0.973 ( 2.515 -1.974 -0.000) 3.197 0.979 ( 2.365 -3.455 -0.000) 4.187 1.020 ( 0.918 -1.031 -0.000) 1.380 1.055 ( 0.012 -0.101 -0.000) 0.101 1.058 ( 0.004 0.679 0.000) 0.679 1.092 ( -1.220 0.838 0.000) 1.480 1.097 ( -2.880 -1.508 -0.000) 3.251 1.117 ( -3.509 0.287 0.000) 3.521 1.128 ( -0.667 0.127 0.000) 0.679 1.179 ( -1.709 -0.424 -0.000) 1.761 1.181 ( -2.886 0.164 0.000) 2.891 1.231 ( -0.377 -1.505 -0.000) 1.551 1.234 ( -0.481 -1.164 -0.000) 1.260 1.263 ( -0.923 0.168 0.000) 0.939 1.281 ( -1.122 0.051 0.000) 1.124 1.368 ( 7.317 13.117 0.000) 15.020 1.520 ( -0.519 -0.405 -0.000) 0.658 1.543 ( 2.421 1.885 0.000) 3.069 1.594 ( -1.183 -2.408 -0.000) 2.683 1.604 ( 2.077 -1.805 -0.000) 2.752 1.625 ( -2.343 -0.102 0.000) 2.346 1.631 ( -0.193 -3.094 -0.000) 3.100 1.696 ( 1.856 0.199 0.000) 1.866 1.761 ( 0.290 -0.343 -0.000) 0.449 1.765 ( 0.303 1.068 0.000) 1.110 1.787 ( 0.457 -1.223 -0.000) 1.305 1.787 ( 0.553 -0.834 -0.000) 1.001 1.871 ( -0.425 0.870 0.000) 0.969 1.879 ( 1.534 -1.750 -0.000) 2.327 1.895 ( 0.329 -2.484 -0.000) 2.505 1.919 ( 0.114 1.204 0.000) 1.210 1.937 ( -1.027 0.110 0.000) 1.033 1.945 ( -0.785 -0.308 -0.000) 0.844 1.954 ( 0.230 -0.036 -0.000) 0.232 1.967 ( 0.707 -0.548 -0.000) 0.895 2.017 ( -2.091 3.598 0.000) 4.161 2.090 ( -8.235 -1.869 -0.000) 8.445 2.143 ( 2.343 -4.186 -0.000) 4.797 2.160 ( 1.213 -3.655 -0.000) 3.851 2.199 ( 2.167 3.295 0.000) 3.943 2.277 ( 1.175 -1.507 -0.000) 1.911 2.314 ( -2.079 -0.453 -0.000) 2.128 2.337 ( 0.860 -2.037 -0.000) 2.211 2.970 ( -1.400 -0.652 -0.000) 1.544 2.984 ( -1.584 -0.890 -0.000) 1.817 3.017 ( 0.755 -0.164 -0.000) 0.773 3.035 ( 0.491 -1.016 -0.000) 1.128 3.065 ( 2.122 3.068 0.000) 3.730 3.102 ( 0.497 0.304 0.000) 0.583 3.104 ( 1.479 -0.189 -0.000) 1.491 3.108 ( 0.973 -0.863 -0.000) 1.300 3.116 ( 0.037 -0.789 -0.000) 0.789 3.172 ( -1.349 -0.392 -0.000) 1.405 3.249 ( -0.389 3.446 0.000) 3.468 3.261 ( -1.098 2.982 0.000) 3.177 3.289 ( 1.129 1.562 0.000) 1.927 3.320 ( 0.427 0.405 0.000) 0.588 3.320 ( 0.391 0.980 0.000) 1.055 3.356 ( -0.326 -1.398 -0.000) 1.435 3.357 ( -0.370 -0.689 -0.000) 0.782 3.371 ( -0.185 -0.288 -0.000) 0.342 3.387 ( -0.392 -0.239 -0.000) 0.459 3.389 ( -2.028 -0.741 -0.000) 2.159 3.445 ( 0.447 1.755 0.000) 1.811 3.454 ( 0.425 0.696 0.000) 0.815 3.500 ( 3.093 2.626 0.000) 4.057 3.693 ( -4.358 -6.422 -0.000) 7.761 8.319 ( 0.152 -0.271 -0.000) 0.311 8.330 ( -0.239 -0.788 -0.000) 0.823 8.331 ( 0.075 0.824 0.000) 0.828 8.341 ( -0.227 0.281 0.000) 0.361 8.455 ( 0.141 0.384 0.000) 0.409 8.465 ( -0.224 -0.137 -0.000) 0.263 8.492 ( 0.149 0.183 0.000) 0.236 8.502 ( -0.218 -0.346 -0.000) 0.409 10.499 ( 0.183 0.311 0.000) 0.361 10.507 ( 0.030 0.012 0.000) 0.032 10.508 ( -0.002 -0.031 -0.000) 0.031 10.513 ( -0.114 -0.162 -0.000) 0.198 10.546 ( 0.601 -0.429 -0.000) 0.739 10.550 ( 0.564 -0.478 -0.000) 0.739 10.555 ( 0.188 0.173 0.000) 0.255 10.555 ( 0.192 -0.007 -0.000) 0.192 10.560 ( -0.147 -0.288 -0.000) 0.323 10.563 ( -0.103 -0.145 -0.000) 0.178 10.579 ( -0.436 0.627 0.000) 0.764 10.581 ( -0.539 0.720 0.000) 0.899 14.203 ( 0.057 0.046 0.000) 0.073 14.206 ( -0.043 -0.091 -0.000) 0.101 14.217 ( 0.026 0.004 0.000) 0.026 14.218 ( 0.004 -0.030 -0.000) 0.031 ======================= Grid point 17 (11/18) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( -0.000 -0.000 -14.732) 14.732 0.277 ( -0.000 -0.000 -14.732) 14.732 0.504 ( -0.000 -0.000 -25.989) 25.989 0.899 ( 0.000 0.000 5.013) 5.013 0.899 ( 0.000 0.000 5.013) 5.013 1.026 ( 0.000 0.000 0.984) 0.984 1.026 ( 0.000 0.000 0.984) 0.984 1.056 ( 0.000 0.000 0.125) 0.125 1.064 ( -0.000 -0.000 -2.909) 2.909 1.064 ( -0.000 -0.000 -2.909) 2.909 1.111 ( 0.000 0.000 1.827) 1.827 1.134 ( 0.000 0.000 2.561) 2.561 1.134 ( 0.000 0.000 2.561) 2.561 1.149 ( -0.000 -0.000 -2.414) 2.414 1.169 ( -0.000 -0.000 -2.146) 2.146 1.234 ( 0.000 0.000 3.223) 3.223 1.234 ( 0.000 0.000 3.223) 3.223 1.254 ( -0.000 -0.000 -1.102) 1.102 1.286 ( -0.000 -0.000 -2.224) 2.224 1.289 ( 0.000 0.000 1.329) 1.329 1.447 ( 0.000 0.000 3.109) 3.109 1.503 ( 0.000 0.000 1.864) 1.864 1.635 ( 0.000 0.000 3.257) 3.257 1.645 ( -0.000 -0.000 -0.296) 0.296 1.645 ( -0.000 -0.000 -0.296) 0.296 1.668 ( -0.000 -0.000 -3.256) 3.256 1.686 ( -0.000 -0.000 -2.590) 2.590 1.696 ( 0.000 0.000 1.439) 1.439 1.696 ( 0.000 0.000 1.439) 1.439 1.759 ( 0.000 0.000 0.524) 0.524 1.761 ( -0.000 -0.000 -3.436) 3.436 1.780 ( -0.000 -0.000 -0.324) 0.324 1.780 ( -0.000 -0.000 -0.324) 0.324 1.803 ( 0.000 0.000 3.635) 3.635 1.842 ( -0.000 -0.000 -1.655) 1.655 1.842 ( -0.000 -0.000 -1.655) 1.655 1.951 ( 0.000 0.000 0.511) 0.511 1.951 ( 0.000 0.000 0.511) 0.511 1.980 ( -0.000 -0.000 -1.988) 1.988 1.996 ( -0.000 -0.000 -1.251) 1.251 1.996 ( -0.000 -0.000 -1.251) 1.251 2.022 ( 0.000 0.000 0.467) 0.467 2.192 ( 0.000 0.000 6.335) 6.335 2.231 ( 0.000 0.000 7.518) 7.518 2.345 ( -0.000 -0.000 -0.974) 0.974 2.353 ( 0.000 0.000 1.261) 1.261 2.358 ( 0.000 0.000 4.397) 4.397 2.377 ( -0.000 -0.000 -2.014) 2.014 2.978 ( 0.000 0.000 1.148) 1.148 2.978 ( 0.000 0.000 1.148) 1.148 2.998 ( 0.000 0.000 0.777) 0.777 2.998 ( 0.000 0.000 0.777) 0.777 3.053 ( 0.000 0.000 2.178) 2.178 3.053 ( 0.000 0.000 2.178) 2.178 3.100 ( 0.000 0.000 1.315) 1.315 3.126 ( -0.000 -0.000 -0.563) 0.563 3.126 ( -0.000 -0.000 -0.563) 0.563 3.146 ( 0.000 0.000 0.791) 0.791 3.199 ( -0.000 -0.000 -7.286) 7.286 3.261 ( -0.000 -0.000 -3.077) 3.077 3.299 ( -0.000 -0.000 -1.110) 1.110 3.314 ( -0.000 -0.000 -0.447) 0.447 3.314 ( -0.000 -0.000 -0.447) 0.447 3.336 ( 0.000 0.000 1.111) 1.111 3.336 ( 0.000 0.000 1.111) 1.111 3.376 ( 0.000 0.000 0.850) 0.850 3.406 ( 0.000 0.000 0.441) 0.441 3.406 ( 0.000 0.000 0.441) 0.441 3.448 ( -0.000 -0.000 -4.093) 4.093 3.448 ( -0.000 -0.000 -4.093) 4.093 3.475 ( 0.000 0.000 2.005) 2.005 3.872 ( 0.000 0.000 3.709) 3.709 8.300 ( 0.000 0.000 0.036) 0.036 8.327 ( 0.000 0.000 0.488) 0.488 8.337 ( -0.000 -0.000 -0.474) 0.474 8.363 ( -0.000 -0.000 -0.045) 0.045 8.454 ( -0.000 -0.000 -1.183) 1.183 8.480 ( -0.000 -0.000 -0.745) 0.745 8.481 ( 0.000 0.000 0.604) 0.604 8.507 ( 0.000 0.000 1.073) 1.073 10.503 ( -0.000 -0.000 -0.243) 0.243 10.505 ( -0.000 -0.000 -0.012) 0.012 10.513 ( -0.000 -0.000 -0.084) 0.084 10.519 ( 0.000 0.000 0.229) 0.229 10.531 ( 0.000 0.000 0.700) 0.700 10.531 ( 0.000 0.000 0.700) 0.700 10.554 ( -0.000 -0.000 -0.233) 0.233 10.554 ( -0.000 -0.000 -0.233) 0.233 10.560 ( 0.000 0.000 0.084) 0.084 10.560 ( 0.000 0.000 0.084) 0.084 10.583 ( -0.000 -0.000 -0.735) 0.735 10.583 ( -0.000 -0.000 -0.735) 0.735 14.205 ( -0.000 -0.000 -0.334) 0.334 14.211 ( -0.000 -0.000 -0.221) 0.221 14.213 ( 0.000 0.000 0.335) 0.335 14.215 ( 0.000 0.000 0.362) 0.362 ======================= Grid point 19 (12/18) ======================= q-point: (-0.17 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -2.863 -2.863 -2.572) 4.797 0.856 ( 2.863 2.863 -2.572) 4.797 0.912 ( -0.257 -0.257 2.998) 3.020 0.912 ( 0.257 0.257 2.998) 3.020 0.964 ( -5.194 -5.194 -1.843) 7.573 0.964 ( 5.194 5.194 -1.843) 7.573 1.006 ( -0.495 -0.495 2.458) 2.556 1.006 ( 0.495 0.495 2.458) 2.556 1.055 ( -0.319 -0.319 -0.420) 0.617 1.055 ( 0.319 0.319 -0.420) 0.617 1.061 ( -1.056 -1.056 0.275) 1.518 1.061 ( 1.056 1.056 0.275) 1.518 1.146 ( -0.061 -0.061 -3.606) 3.607 1.146 ( 0.061 0.061 -3.606) 3.607 1.164 ( -1.876 -1.876 -2.111) 3.390 1.164 ( 1.876 1.876 -2.111) 3.390 1.217 ( -0.594 -0.594 1.983) 2.154 1.217 ( 0.594 0.594 1.983) 2.154 1.224 ( -0.019 -0.019 1.984) 1.984 1.224 ( 0.019 0.019 1.984) 1.984 1.549 ( -1.298 -1.298 -1.056) 2.118 1.549 ( 1.298 1.298 -1.056) 2.118 1.568 ( -1.412 -1.412 0.889) 2.186 1.568 ( 1.412 1.412 0.889) 2.186 1.589 ( -6.447 -6.447 -1.934) 9.321 1.589 ( 6.447 6.447 -1.934) 9.321 1.637 ( -0.325 -0.325 3.103) 3.137 1.637 ( 0.325 0.325 3.103) 3.137 1.802 ( -2.197 -2.197 -2.583) 4.041 1.802 ( 2.197 2.197 -2.583) 4.041 1.806 ( -0.401 -0.401 -1.109) 1.246 1.806 ( 0.401 0.401 -1.109) 1.246 1.872 ( -1.017 -1.017 0.943) 1.720 1.872 ( 1.017 1.017 0.943) 1.720 1.890 ( -0.005 -0.005 1.853) 1.853 1.890 ( 0.005 0.005 1.853) 1.853 1.927 ( -1.355 -1.355 -0.113) 1.919 1.927 ( 1.355 1.355 -0.113) 1.919 1.945 ( -0.530 -0.530 1.883) 2.027 1.945 ( 0.530 0.530 1.883) 2.027 2.037 ( -0.121 -0.121 -4.777) 4.780 2.037 ( 0.121 0.121 -4.777) 4.780 2.123 ( -1.420 -1.420 4.399) 4.836 2.123 ( 1.420 1.420 4.399) 4.836 2.284 ( -1.413 -1.413 -2.072) 2.879 2.284 ( 1.413 1.413 -2.072) 2.879 2.312 ( -1.544 -1.544 1.025) 2.412 2.312 ( 1.544 1.544 1.025) 2.412 2.980 ( -0.411 -0.411 -2.006) 2.089 2.980 ( 0.411 0.411 -2.006) 2.089 3.016 ( -0.017 -0.017 1.680) 1.680 3.016 ( 0.017 0.017 1.680) 1.680 3.118 ( -0.440 -0.440 -0.909) 1.102 3.118 ( 0.440 0.440 -0.909) 1.102 3.129 ( -1.700 -1.700 0.061) 2.406 3.129 ( 1.700 1.700 0.061) 2.406 3.142 ( -0.303 -0.303 -2.540) 2.576 3.142 ( 0.303 0.303 -2.540) 2.576 3.208 ( -0.104 -0.104 3.636) 3.639 3.208 ( 0.104 0.104 3.636) 3.639 3.327 ( -1.416 -1.416 -0.432) 2.049 3.327 ( 1.416 1.416 -0.432) 2.049 3.337 ( -0.203 -0.203 0.337) 0.443 3.337 ( 0.203 0.203 0.337) 0.443 3.353 ( -0.606 -0.606 -1.002) 1.319 3.353 ( 0.606 0.606 -1.002) 1.319 3.372 ( -0.000 -0.000 0.886) 0.886 3.372 ( 0.000 0.000 0.886) 0.886 3.489 ( -0.012 -0.012 -3.223) 3.223 3.489 ( 0.012 0.012 -3.223) 3.223 3.555 ( -3.839 -3.839 3.247) 6.326 3.555 ( 3.839 3.839 3.247) 6.326 8.327 ( -0.229 -0.229 -0.276) 0.425 8.327 ( 0.229 0.229 -0.276) 0.425 8.332 ( -0.230 -0.230 0.272) 0.424 8.332 ( 0.230 0.230 0.272) 0.424 8.469 ( -0.221 -0.221 -0.921) 0.972 8.469 ( 0.221 0.221 -0.921) 0.972 8.487 ( -0.230 -0.230 0.934) 0.990 8.487 ( 0.230 0.230 0.934) 0.990 10.506 ( -0.133 -0.133 -0.185) 0.265 10.506 ( 0.133 0.133 -0.185) 0.265 10.509 ( -0.081 -0.081 0.163) 0.200 10.509 ( 0.081 0.081 0.163) 0.200 10.557 ( -0.028 -0.028 -0.121) 0.128 10.557 ( 0.028 0.028 -0.121) 0.128 10.560 ( -0.057 -0.057 0.077) 0.111 10.560 ( 0.057 0.057 0.077) 0.111 10.564 ( -0.065 -0.065 -0.063) 0.111 10.564 ( 0.065 0.065 -0.063) 0.111 10.566 ( -0.019 -0.019 0.106) 0.109 10.566 ( 0.019 0.019 0.106) 0.109 14.208 ( -0.060 -0.060 -0.321) 0.332 14.208 ( 0.060 0.060 -0.321) 0.332 14.215 ( -0.011 -0.011 0.319) 0.320 14.215 ( 0.011 0.011 0.319) 0.320 ======================= Grid point 22 (13/18) ======================= q-point: (-0.46 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -0.000 -8.014 -9.213) 12.211 0.672 ( -0.000 -9.268 -6.906) 11.557 0.829 ( 0.000 -0.322 1.593) 1.625 0.857 ( 0.000 -2.324 2.952) 3.757 0.957 ( 0.000 3.948 1.370) 4.179 0.975 ( -0.000 -0.437 -1.712) 1.767 1.019 ( 0.000 1.899 1.126) 2.207 1.019 ( -0.000 -4.507 -6.347) 7.785 1.047 ( 0.000 1.442 1.591) 2.147 1.056 ( 0.000 1.460 0.486) 1.538 1.091 ( -0.000 1.238 -1.050) 1.623 1.097 ( 0.000 -1.710 1.243) 2.114 1.156 ( 0.000 -1.839 1.374) 2.296 1.165 ( 0.000 -1.531 3.034) 3.398 1.168 ( 0.000 -2.338 2.580) 3.482 1.194 ( -0.000 0.186 -1.499) 1.511 1.239 ( -0.000 -0.917 -5.929) 6.000 1.263 ( 0.000 -0.014 1.940) 1.940 1.275 ( -0.000 0.392 -1.538) 1.588 1.297 ( -0.000 1.771 -1.133) 2.102 1.316 ( 0.000 3.350 1.537) 3.686 1.489 ( -0.000 -0.708 -0.255) 0.752 1.545 ( 0.000 2.810 2.846) 4.000 1.614 ( 0.000 2.360 4.784) 5.335 1.651 ( 0.000 0.695 0.512) 0.863 1.657 ( 0.000 0.538 0.275) 0.604 1.681 ( -0.000 0.271 -0.390) 0.475 1.688 ( -0.000 1.671 -1.096) 1.998 1.740 ( -0.000 -1.129 -0.726) 1.343 1.742 ( -0.000 1.089 -0.789) 1.344 1.771 ( -0.000 1.193 -1.683) 2.063 1.786 ( -0.000 -1.809 -0.393) 1.851 1.834 ( -0.000 -2.181 -0.391) 2.216 1.869 ( -0.000 -3.753 -0.469) 3.782 1.884 ( 0.000 1.494 0.988) 1.791 1.890 ( -0.000 -0.882 -1.589) 1.817 1.913 ( 0.000 0.609 2.798) 2.864 1.937 ( 0.000 -0.245 1.247) 1.271 1.967 ( 0.000 -1.529 0.542) 1.622 1.984 ( 0.000 0.095 0.163) 0.189 1.994 ( -0.000 1.039 -0.891) 1.368 2.071 ( 0.000 -4.114 0.808) 4.193 2.110 ( 0.000 0.678 1.780) 1.905 2.134 ( 0.000 -3.767 4.252) 5.681 2.263 ( 0.000 1.589 1.798) 2.399 2.302 ( 0.000 0.907 2.262) 2.437 2.322 ( -0.000 3.938 -0.904) 4.040 2.359 ( -0.000 2.248 -0.495) 2.302 2.967 ( 0.000 -1.110 1.031) 1.515 2.990 ( -0.000 -1.959 -0.558) 2.037 2.991 ( 0.000 -0.657 0.635) 0.914 3.021 ( 0.000 0.046 0.606) 0.608 3.024 ( 0.000 -0.196 0.627) 0.657 3.047 ( 0.000 -4.131 1.495) 4.393 3.097 ( 0.000 -1.152 1.116) 1.604 3.101 ( 0.000 2.265 0.304) 2.286 3.121 ( 0.000 -0.463 1.681) 1.744 3.161 ( -0.000 -1.693 -0.131) 1.698 3.289 ( -0.000 0.414 -3.467) 3.492 3.295 ( -0.000 1.648 -1.873) 2.495 3.301 ( 0.000 0.550 0.538) 0.770 3.330 ( -0.000 0.853 -1.044) 1.348 3.331 ( -0.000 -1.103 -0.529) 1.224 3.344 ( -0.000 0.267 -0.438) 0.513 3.349 ( -0.000 3.719 -6.078) 7.126 3.371 ( -0.000 -1.236 -0.237) 1.258 3.395 ( -0.000 0.703 -1.437) 1.600 3.403 ( 0.000 -0.782 0.974) 1.249 3.411 ( 0.000 1.026 2.612) 2.806 3.490 ( -0.000 1.766 -2.197) 2.819 3.567 ( -0.000 -4.555 -3.451) 5.714 3.690 ( 0.000 5.637 7.602) 9.464 8.307 ( -0.000 -0.531 -0.026) 0.531 8.321 ( 0.000 -0.441 0.565) 0.717 8.343 ( -0.000 0.487 -0.588) 0.764 8.356 ( 0.000 0.570 0.015) 0.570 8.467 ( 0.000 0.174 0.542) 0.569 8.480 ( -0.000 -0.068 -1.239) 1.241 8.481 ( 0.000 0.232 1.174) 1.196 8.493 ( -0.000 0.004 -0.652) 0.652 10.504 ( 0.000 0.111 -0.003) 0.112 10.505 ( -0.000 0.117 -0.262) 0.287 10.511 ( -0.000 0.068 -0.109) 0.128 10.511 ( 0.000 0.156 0.255) 0.299 10.527 ( 0.000 -0.450 0.279) 0.529 10.532 ( 0.000 -0.646 0.189) 0.673 10.555 ( -0.000 0.075 -0.022) 0.078 10.555 ( -0.000 0.222 -0.027) 0.224 10.561 ( 0.000 -0.331 0.293) 0.442 10.563 ( 0.000 -0.371 0.258) 0.452 10.592 ( -0.000 0.460 -0.562) 0.726 10.594 ( -0.000 0.312 -0.590) 0.667 14.207 ( 0.000 0.005 0.332) 0.332 14.208 ( 0.000 -0.048 0.346) 0.350 14.212 ( -0.000 -0.036 -0.370) 0.372 14.215 ( -0.000 0.009 -0.207) 0.208 ======================= Grid point 26 (14/18) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 0.000 11.254 0.000) 11.254 0.686 ( 0.000 10.551 0.000) 10.551 0.926 ( -0.000 -2.985 -0.000) 2.985 0.929 ( -0.000 -3.727 -0.000) 3.727 0.930 ( -0.000 -3.229 -0.000) 3.229 0.936 ( -0.000 -2.591 -0.000) 2.591 0.992 ( -0.000 -1.858 -0.000) 1.858 1.012 ( 0.000 0.219 0.000) 0.219 1.051 ( -0.000 -0.398 -0.000) 0.398 1.054 ( 0.000 1.179 0.000) 1.179 1.113 ( -0.000 -1.451 -0.000) 1.451 1.133 ( -0.000 -1.565 -0.000) 1.565 1.138 ( 0.000 9.234 0.000) 9.234 1.184 ( 0.000 0.395 0.000) 0.395 1.202 ( -0.000 -0.814 -0.000) 0.814 1.209 ( -0.000 -0.280 -0.000) 0.280 1.209 ( -0.000 -2.733 -0.000) 2.733 1.249 ( 0.000 7.262 0.000) 7.262 1.252 ( 0.000 0.350 0.000) 0.350 1.283 ( -0.000 -0.158 -0.000) 0.158 1.324 ( 0.000 1.364 0.000) 1.364 1.500 ( 0.000 0.258 0.000) 0.258 1.541 ( -0.000 -2.205 -0.000) 2.205 1.553 ( -0.000 -5.821 -0.000) 5.821 1.632 ( -0.000 -1.853 -0.000) 1.853 1.636 ( -0.000 -1.866 -0.000) 1.866 1.659 ( 0.000 0.888 0.000) 0.888 1.675 ( 0.000 1.331 0.000) 1.331 1.746 ( 0.000 1.054 0.000) 1.054 1.761 ( 0.000 0.405 0.000) 0.405 1.764 ( -0.000 -1.333 -0.000) 1.333 1.767 ( 0.000 1.806 0.000) 1.806 1.855 ( -0.000 -2.333 -0.000) 2.333 1.891 ( 0.000 1.851 0.000) 1.851 1.893 ( -0.000 -1.885 -0.000) 1.885 1.920 ( 0.000 3.137 0.000) 3.137 1.940 ( -0.000 -0.466 -0.000) 0.466 1.961 ( -0.000 -2.124 -0.000) 2.124 1.962 ( -0.000 -1.273 -0.000) 1.273 1.963 ( 0.000 0.419 0.000) 0.419 2.038 ( 0.000 3.916 0.000) 3.916 2.104 ( -0.000 -6.743 -0.000) 6.743 2.148 ( -0.000 -4.861 -0.000) 4.861 2.167 ( 0.000 3.370 0.000) 3.370 2.249 ( -0.000 -2.545 -0.000) 2.545 2.263 ( -0.000 -1.641 -0.000) 1.641 2.274 ( -0.000 -1.022 -0.000) 1.022 2.344 ( 0.000 0.010 0.000) 0.010 3.003 ( -0.000 -2.526 -0.000) 2.526 3.006 ( 0.000 0.236 0.000) 0.236 3.014 ( -0.000 -1.397 -0.000) 1.397 3.019 ( -0.000 -0.028 -0.000) 0.028 3.031 ( 0.000 2.640 0.000) 2.640 3.080 ( -0.000 -1.654 -0.000) 1.654 3.084 ( -0.000 -1.725 -0.000) 1.725 3.096 ( 0.000 0.411 0.000) 0.411 3.115 ( -0.000 -1.129 -0.000) 1.129 3.187 ( -0.000 -0.118 -0.000) 0.118 3.256 ( 0.000 5.455 0.000) 5.455 3.272 ( 0.000 1.150 0.000) 1.150 3.282 ( 0.000 4.740 0.000) 4.740 3.315 ( 0.000 0.098 0.000) 0.098 3.317 ( 0.000 1.310 0.000) 1.310 3.355 ( -0.000 -0.774 -0.000) 0.774 3.358 ( -0.000 -0.683 -0.000) 0.683 3.372 ( -0.000 -0.164 -0.000) 0.164 3.397 ( -0.000 -0.552 -0.000) 0.552 3.425 ( -0.000 -2.216 -0.000) 2.216 3.440 ( 0.000 2.858 0.000) 2.858 3.442 ( 0.000 2.371 0.000) 2.371 3.462 ( 0.000 2.042 0.000) 2.042 3.749 ( -0.000 -7.255 -0.000) 7.255 8.318 ( -0.000 -0.489 -0.000) 0.489 8.331 ( 0.000 1.021 0.000) 1.021 8.333 ( -0.000 -0.997 -0.000) 0.997 8.344 ( 0.000 0.497 0.000) 0.497 8.453 ( 0.000 0.441 0.000) 0.441 8.468 ( -0.000 -0.086 -0.000) 0.086 8.490 ( 0.000 0.156 0.000) 0.156 8.505 ( -0.000 -0.384 -0.000) 0.384 10.497 ( 0.000 0.342 0.000) 0.342 10.505 ( 0.000 0.043 0.000) 0.043 10.509 ( -0.000 -0.046 -0.000) 0.046 10.515 ( -0.000 -0.140 -0.000) 0.140 10.538 ( -0.000 -0.639 -0.000) 0.639 10.543 ( -0.000 -0.326 -0.000) 0.326 10.553 ( 0.000 0.251 0.000) 0.251 10.553 ( 0.000 0.098 0.000) 0.098 10.562 ( -0.000 -0.367 -0.000) 0.367 10.564 ( -0.000 -0.024 -0.000) 0.024 10.584 ( 0.000 0.525 0.000) 0.525 10.587 ( 0.000 0.732 0.000) 0.732 14.203 ( 0.000 0.035 0.000) 0.035 14.207 ( -0.000 -0.099 -0.000) 0.099 14.217 ( -0.000 -0.000 -0.000) 0.000 14.218 ( -0.000 -0.037 -0.000) 0.037 ======================= Grid point 27 (15/18) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 3.290 -3.291 -0.000) 4.653 0.785 ( 3.291 -3.290 -0.000) 4.653 0.878 ( 3.557 -3.878 -0.000) 5.262 0.878 ( 3.878 -3.557 -0.000) 5.262 0.949 ( -2.286 0.742 0.000) 2.403 0.949 ( -0.742 2.286 0.000) 2.403 0.989 ( -2.962 -1.094 -0.000) 3.158 0.989 ( 1.094 2.962 0.000) 3.158 1.049 ( -0.247 -0.254 0.000) 0.355 1.049 ( 0.254 0.247 0.000) 0.355 1.085 ( -0.600 -0.773 -0.000) 0.979 1.085 ( 0.773 0.600 0.000) 0.979 1.141 ( -0.438 0.186 0.000) 0.476 1.141 ( -0.186 0.438 0.000) 0.476 1.199 ( -1.942 1.932 0.000) 2.739 1.199 ( -1.932 1.942 0.000) 2.739 1.222 ( -0.225 0.095 0.000) 0.244 1.222 ( -0.095 0.225 0.000) 0.244 1.279 ( -1.071 0.264 0.000) 1.103 1.279 ( -0.264 1.071 0.000) 1.103 1.493 ( 3.739 -3.755 0.000) 5.299 1.493 ( 3.755 -3.739 0.000) 5.299 1.512 ( 0.276 -0.487 0.000) 0.560 1.512 ( 0.487 -0.276 0.000) 0.560 1.645 ( -2.381 1.798 0.000) 2.984 1.645 ( -1.798 2.381 0.000) 2.984 1.705 ( 1.751 -2.139 -0.000) 2.765 1.705 ( 2.139 -1.751 -0.000) 2.765 1.749 ( -5.983 2.484 0.000) 6.478 1.749 ( -2.484 5.983 0.000) 6.478 1.785 ( -0.452 -0.042 0.000) 0.454 1.785 ( 0.042 0.452 0.000) 0.454 1.831 ( 1.930 -2.151 -0.000) 2.890 1.831 ( 2.151 -1.930 -0.000) 2.890 1.893 ( -0.664 -0.816 -0.000) 1.052 1.893 ( 0.816 0.664 0.000) 1.052 1.934 ( 0.478 -1.431 -0.000) 1.509 1.934 ( 1.431 -0.478 -0.000) 1.509 1.958 ( -0.043 0.002 0.000) 0.043 1.958 ( -0.002 0.043 0.000) 0.043 2.056 ( 1.939 -4.391 -0.000) 4.800 2.056 ( 4.391 -1.939 -0.000) 4.800 2.095 ( -1.311 1.021 0.000) 1.662 2.095 ( -1.021 1.311 0.000) 1.662 2.256 ( -0.141 0.036 0.000) 0.146 2.256 ( -0.036 0.141 0.000) 0.146 2.324 ( -2.030 1.010 0.000) 2.267 2.324 ( -1.010 2.030 0.000) 2.267 2.967 ( -0.442 -0.501 -0.000) 0.668 2.967 ( 0.501 0.442 0.000) 0.668 3.015 ( 0.356 -0.536 0.000) 0.644 3.015 ( 0.536 -0.356 0.000) 0.644 3.065 ( 2.670 -2.694 -0.000) 3.793 3.065 ( 2.694 -2.670 -0.000) 3.793 3.099 ( 0.393 -0.447 0.000) 0.595 3.099 ( 0.447 -0.393 0.000) 0.595 3.136 ( -2.220 -2.303 -0.000) 3.199 3.136 ( 2.303 2.220 0.000) 3.199 3.301 ( -0.285 -0.110 0.000) 0.306 3.301 ( 0.110 0.285 0.000) 0.306 3.338 ( -1.175 1.152 0.000) 1.646 3.338 ( -1.152 1.175 0.000) 1.646 3.340 ( -0.577 0.458 0.000) 0.737 3.340 ( -0.458 0.577 0.000) 0.737 3.360 ( -1.368 -0.534 -0.000) 1.468 3.360 ( 0.534 1.368 0.000) 1.468 3.380 ( 0.092 -0.117 0.000) 0.149 3.380 ( 0.117 -0.092 0.000) 0.149 3.492 ( -2.696 2.696 0.000) 3.812 3.492 ( -2.696 2.696 0.000) 3.812 3.564 ( -2.761 -4.373 -0.000) 5.172 3.564 ( 4.373 2.761 0.000) 5.172 8.315 ( 0.218 -0.428 -0.000) 0.480 8.315 ( 0.428 -0.218 0.000) 0.480 8.347 ( -0.477 0.335 0.000) 0.583 8.347 ( -0.335 0.477 0.000) 0.583 8.463 ( -0.242 0.068 0.000) 0.252 8.463 ( -0.068 0.242 0.000) 0.252 8.496 ( -0.077 -0.107 0.000) 0.132 8.496 ( 0.107 0.077 0.000) 0.132 10.506 ( -0.203 -0.063 0.000) 0.212 10.506 ( 0.063 0.203 0.000) 0.212 10.509 ( -0.141 -0.139 -0.000) 0.198 10.509 ( 0.139 0.141 0.000) 0.198 10.535 ( 0.435 -0.710 -0.000) 0.833 10.535 ( 0.710 -0.435 -0.000) 0.833 10.556 ( -0.053 -0.084 -0.000) 0.099 10.556 ( 0.084 0.053 0.000) 0.099 10.559 ( -0.104 -0.166 -0.000) 0.196 10.559 ( 0.166 0.104 0.000) 0.196 10.593 ( -0.525 0.369 0.000) 0.641 10.593 ( -0.369 0.525 0.000) 0.641 14.204 ( -0.024 -0.070 -0.000) 0.074 14.204 ( 0.070 0.024 0.000) 0.074 14.217 ( 0.020 -0.023 0.000) 0.031 14.217 ( 0.023 -0.020 0.000) 0.031 ======================= Grid point 35 (16/18) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( -0.000 -0.000 -12.214) 12.214 0.529 ( -0.000 -0.000 -12.214) 12.214 0.816 ( 0.000 0.000 3.867) 3.867 0.816 ( 0.000 0.000 3.867) 3.867 0.919 ( -0.000 -0.000 -18.086) 18.086 1.007 ( 0.000 0.000 1.146) 1.146 1.007 ( 0.000 0.000 1.146) 1.146 1.055 ( -0.000 -0.000 -0.022) 0.022 1.073 ( 0.000 0.000 2.685) 2.685 1.073 ( 0.000 0.000 2.685) 2.685 1.078 ( 0.000 0.000 1.573) 1.573 1.105 ( -0.000 -0.000 -0.905) 0.905 1.105 ( -0.000 -0.000 -0.905) 0.905 1.149 ( 0.000 0.000 5.401) 5.401 1.149 ( 0.000 0.000 5.401) 5.401 1.188 ( -0.000 -0.000 -0.575) 0.575 1.236 ( -0.000 -0.000 -5.292) 5.292 1.264 ( 0.000 0.000 0.535) 0.535 1.281 ( -0.000 -0.000 -1.712) 1.712 1.320 ( -0.000 -0.000 -0.880) 0.880 1.391 ( 0.000 0.000 2.240) 2.240 1.483 ( -0.000 -0.000 -0.163) 0.163 1.573 ( 0.000 0.000 3.482) 3.482 1.641 ( 0.000 0.000 0.682) 0.682 1.641 ( 0.000 0.000 0.682) 0.682 1.653 ( 0.000 0.000 8.945) 8.945 1.683 ( -0.000 -0.000 -0.114) 0.114 1.683 ( -0.000 -0.000 -0.114) 0.114 1.728 ( -0.000 -0.000 -2.005) 2.005 1.734 ( -0.000 -0.000 -3.641) 3.641 1.800 ( -0.000 -0.000 -1.519) 1.519 1.800 ( -0.000 -0.000 -1.519) 1.519 1.802 ( -0.000 -0.000 -0.786) 0.786 1.805 ( -0.000 -0.000 -0.603) 0.603 1.872 ( -0.000 -0.000 -1.447) 1.447 1.872 ( -0.000 -0.000 -1.447) 1.447 1.936 ( 0.000 0.000 1.094) 1.094 1.936 ( 0.000 0.000 1.094) 1.094 2.000 ( -0.000 -0.000 -0.086) 0.086 2.010 ( 0.000 0.000 0.778) 0.778 2.012 ( -0.000 -0.000 -0.438) 0.438 2.012 ( -0.000 -0.000 -0.438) 0.438 2.084 ( 0.000 0.000 6.589) 6.589 2.086 ( 0.000 0.000 4.521) 4.521 2.289 ( 0.000 0.000 2.144) 2.144 2.322 ( 0.000 0.000 2.048) 2.048 2.365 ( -0.000 -0.000 -1.230) 1.230 2.395 ( -0.000 -0.000 -0.119) 0.119 2.955 ( 0.000 0.000 1.014) 1.014 2.955 ( 0.000 0.000 1.014) 1.014 2.983 ( 0.000 0.000 0.833) 0.833 2.983 ( 0.000 0.000 0.833) 0.833 3.024 ( 0.000 0.000 1.005) 1.005 3.024 ( 0.000 0.000 1.005) 1.005 3.083 ( 0.000 0.000 0.307) 0.307 3.123 ( 0.000 0.000 1.643) 1.643 3.128 ( 0.000 0.000 0.157) 0.157 3.128 ( 0.000 0.000 0.157) 0.157 3.289 ( -0.000 -0.000 -3.499) 3.499 3.307 ( 0.000 0.000 0.703) 0.703 3.307 ( 0.000 0.000 0.703) 0.703 3.320 ( -0.000 -0.000 -1.078) 1.078 3.346 ( -0.000 -0.000 -1.462) 1.462 3.346 ( -0.000 -0.000 -1.462) 1.462 3.357 ( 0.000 0.000 1.081) 1.081 3.394 ( 0.000 0.000 0.815) 0.815 3.394 ( 0.000 0.000 0.815) 0.815 3.408 ( -0.000 -0.000 -11.020) 11.020 3.424 ( 0.000 0.000 3.394) 3.394 3.514 ( -0.000 -0.000 -2.762) 2.762 3.514 ( -0.000 -0.000 -2.762) 2.762 3.770 ( 0.000 0.000 7.306) 7.306 8.300 ( -0.000 -0.000 -0.127) 0.127 8.316 ( 0.000 0.000 0.648) 0.648 8.348 ( -0.000 -0.000 -0.634) 0.634 8.363 ( 0.000 0.000 0.091) 0.091 8.469 ( 0.000 0.000 0.465) 0.465 8.479 ( -0.000 -0.000 -1.315) 1.315 8.484 ( 0.000 0.000 1.217) 1.217 8.494 ( -0.000 -0.000 -0.583) 0.583 10.505 ( -0.000 -0.000 -0.096) 0.096 10.508 ( -0.000 -0.000 -0.296) 0.296 10.514 ( -0.000 -0.000 -0.025) 0.025 10.514 ( 0.000 0.000 0.318) 0.318 10.521 ( 0.000 0.000 0.370) 0.370 10.521 ( 0.000 0.000 0.370) 0.370 10.556 ( -0.000 -0.000 -0.024) 0.024 10.556 ( -0.000 -0.000 -0.024) 0.024 10.558 ( 0.000 0.000 0.088) 0.088 10.558 ( 0.000 0.000 0.088) 0.088 10.597 ( -0.000 -0.000 -0.612) 0.612 10.597 ( -0.000 -0.000 -0.612) 0.612 14.206 ( 0.000 0.000 0.322) 0.322 14.208 ( 0.000 0.000 0.375) 0.375 14.212 ( -0.000 -0.000 -0.372) 0.372 14.216 ( -0.000 -0.000 -0.183) 0.183 ======================= Grid point 40 (17/18) ======================= q-point: ( 0.37 0.62 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -0.000 -3.862 -0.000) 3.862 0.742 ( -0.000 -4.015 -0.000) 4.015 0.824 ( -0.000 -4.648 -0.000) 4.648 0.836 ( -0.000 -5.239 -0.000) 5.239 0.946 ( 0.000 4.921 0.000) 4.921 0.948 ( 0.000 3.210 0.000) 3.210 1.002 ( 0.000 1.983 0.000) 1.983 1.033 ( 0.000 1.137 0.000) 1.137 1.057 ( 0.000 0.582 0.000) 0.582 1.065 ( -0.000 -0.173 -0.000) 0.173 1.068 ( -0.000 -2.251 -0.000) 2.251 1.101 ( 0.000 0.577 0.000) 0.577 1.128 ( -0.000 -2.950 -0.000) 2.950 1.156 ( -0.000 -1.812 -0.000) 1.812 1.157 ( -0.000 -2.243 -0.000) 2.243 1.221 ( -0.000 -2.855 -0.000) 2.855 1.238 ( 0.000 2.432 0.000) 2.432 1.250 ( 0.000 2.759 0.000) 2.759 1.298 ( 0.000 1.041 0.000) 1.041 1.300 ( 0.000 0.913 0.000) 0.913 1.438 ( -0.000 -1.661 -0.000) 1.661 1.470 ( -0.000 -1.526 -0.000) 1.526 1.502 ( 0.000 2.208 0.000) 2.208 1.510 ( -0.000 -0.274 -0.000) 0.274 1.653 ( 0.000 0.432 0.000) 0.432 1.653 ( 0.000 0.739 0.000) 0.739 1.688 ( 0.000 1.024 0.000) 1.024 1.696 ( -0.000 -0.217 -0.000) 0.217 1.747 ( 0.000 0.813 0.000) 0.813 1.780 ( 0.000 3.680 0.000) 3.680 1.788 ( 0.000 1.840 0.000) 1.840 1.795 ( 0.000 0.516 0.000) 0.516 1.802 ( -0.000 -1.946 -0.000) 1.946 1.846 ( 0.000 2.121 0.000) 2.121 1.871 ( -0.000 -3.769 -0.000) 3.769 1.909 ( -0.000 -2.064 -0.000) 2.064 1.920 ( -0.000 -2.365 -0.000) 2.365 1.928 ( -0.000 -0.496 -0.000) 0.496 1.951 ( 0.000 0.479 0.000) 0.479 1.986 ( -0.000 -0.773 -0.000) 0.773 2.004 ( -0.000 -1.317 -0.000) 1.317 2.053 ( -0.000 -2.398 -0.000) 2.398 2.093 ( -0.000 -4.483 -0.000) 4.483 2.095 ( 0.000 0.281 0.000) 0.281 2.263 ( 0.000 1.350 0.000) 1.350 2.266 ( 0.000 0.674 0.000) 0.674 2.332 ( 0.000 4.516 0.000) 4.516 2.361 ( 0.000 1.503 0.000) 1.503 2.960 ( -0.000 -1.280 -0.000) 1.280 2.984 ( -0.000 -0.895 -0.000) 0.895 3.007 ( -0.000 -4.071 -0.000) 4.071 3.009 ( -0.000 -1.325 -0.000) 1.325 3.015 ( 0.000 0.109 0.000) 0.109 3.029 ( -0.000 -2.197 -0.000) 2.197 3.094 ( -0.000 -0.508 -0.000) 0.508 3.097 ( -0.000 -0.229 -0.000) 0.229 3.097 ( 0.000 2.391 0.000) 2.391 3.163 ( -0.000 -2.048 -0.000) 2.048 3.294 ( 0.000 0.672 0.000) 0.672 3.303 ( -0.000 -0.192 -0.000) 0.192 3.343 ( -0.000 -0.535 -0.000) 0.535 3.343 ( -0.000 -0.376 -0.000) 0.376 3.344 ( 0.000 1.026 0.000) 1.026 3.350 ( 0.000 1.352 0.000) 1.352 3.358 ( 0.000 1.448 0.000) 1.448 3.371 ( 0.000 0.301 0.000) 0.301 3.384 ( -0.000 -1.329 -0.000) 1.329 3.384 ( -0.000 -0.479 -0.000) 0.479 3.511 ( 0.000 2.235 0.000) 2.235 3.535 ( 0.000 5.310 0.000) 5.310 3.537 ( 0.000 5.200 0.000) 5.200 3.600 ( -0.000 -5.226 -0.000) 5.226 8.309 ( -0.000 -0.278 -0.000) 0.278 8.313 ( -0.000 -0.671 -0.000) 0.671 8.351 ( 0.000 0.673 0.000) 0.673 8.354 ( 0.000 0.364 0.000) 0.364 8.463 ( 0.000 0.403 0.000) 0.403 8.467 ( 0.000 0.041 0.000) 0.041 8.494 ( 0.000 0.151 0.000) 0.151 8.498 ( -0.000 -0.211 -0.000) 0.211 10.504 ( 0.000 0.299 0.000) 0.299 10.507 ( 0.000 0.180 0.000) 0.180 10.509 ( -0.000 -0.019 -0.000) 0.019 10.513 ( -0.000 -0.042 -0.000) 0.042 10.524 ( -0.000 -0.510 -0.000) 0.510 10.530 ( -0.000 -0.719 -0.000) 0.719 10.555 ( 0.000 0.063 0.000) 0.063 10.557 ( 0.000 0.095 0.000) 0.095 10.557 ( -0.000 -0.117 -0.000) 0.117 10.560 ( -0.000 -0.218 -0.000) 0.218 10.597 ( 0.000 0.502 0.000) 0.502 10.599 ( 0.000 0.342 0.000) 0.342 14.203 ( 0.000 0.021 0.000) 0.021 14.204 ( -0.000 -0.080 -0.000) 0.080 14.217 ( -0.000 -0.013 -0.000) 0.013 14.217 ( -0.000 -0.033 -0.000) 0.033 ======================= Grid point 54 (18/18) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -0.000 -0.000 -0.000) 0.000 0.674 ( -0.000 -0.000 -0.000) 0.000 0.766 ( -0.000 -0.000 -0.000) 0.000 0.766 ( -0.000 -0.000 -0.000) 0.000 0.982 ( -0.000 -0.000 -0.000) 0.000 0.982 ( -0.000 -0.000 -0.000) 0.000 1.059 ( -0.000 -0.000 -0.528) 0.528 1.059 ( 0.000 0.000 0.528) 0.528 1.062 ( -0.000 -0.000 -0.000) 0.000 1.062 ( -0.000 -0.000 -0.000) 0.000 1.074 ( -0.000 -0.000 -0.000) 0.000 1.074 ( -0.000 -0.000 -0.000) 0.000 1.114 ( -0.000 -0.000 -0.000) 0.000 1.114 ( -0.000 -0.000 -0.000) 0.000 1.134 ( -0.000 -0.000 -6.300) 6.300 1.134 ( 0.000 0.000 6.300) 6.300 1.287 ( -0.000 -0.000 -1.526) 1.526 1.287 ( 0.000 0.000 1.526) 1.526 1.312 ( -0.000 -0.000 -1.440) 1.440 1.312 ( 0.000 0.000 1.440) 1.440 1.462 ( -0.000 -0.000 -10.630) 10.630 1.462 ( 0.000 0.000 10.630) 10.630 1.513 ( -0.000 -0.000 -2.807) 2.807 1.513 ( 0.000 0.000 2.807) 2.807 1.633 ( -0.000 -0.000 -0.000) 0.000 1.633 ( -0.000 -0.000 -0.000) 0.000 1.687 ( -0.000 -0.000 -0.000) 0.000 1.687 ( -0.000 -0.000 -0.000) 0.000 1.773 ( -0.000 -0.000 -3.025) 3.025 1.773 ( 0.000 0.000 3.025) 3.025 1.791 ( -0.000 -0.000 -2.168) 2.168 1.791 ( 0.000 0.000 2.168) 2.168 1.818 ( -0.000 -0.000 -0.000) 0.000 1.818 ( -0.000 -0.000 -0.000) 0.000 1.887 ( -0.000 -0.000 -0.000) 0.000 1.887 ( -0.000 -0.000 -0.000) 0.000 1.921 ( -0.000 -0.000 -0.000) 0.000 1.921 ( -0.000 -0.000 -0.000) 0.000 1.999 ( -0.000 -0.000 -0.229) 0.229 1.999 ( 0.000 0.000 0.229) 0.229 2.015 ( -0.000 -0.000 -0.000) 0.000 2.015 ( -0.000 -0.000 -0.000) 0.000 2.036 ( -0.000 -0.000 -0.813) 0.813 2.036 ( 0.000 0.000 0.813) 0.813 2.287 ( -0.000 -0.000 -1.389) 1.389 2.287 ( 0.000 0.000 1.389) 1.389 2.386 ( -0.000 -0.000 -0.947) 0.947 2.386 ( 0.000 0.000 0.947) 0.947 2.946 ( -0.000 -0.000 -0.000) 0.000 2.946 ( -0.000 -0.000 -0.000) 0.000 2.973 ( -0.000 -0.000 -0.000) 0.000 2.973 ( -0.000 -0.000 -0.000) 0.000 3.015 ( -0.000 -0.000 -0.000) 0.000 3.015 ( -0.000 -0.000 -0.000) 0.000 3.093 ( -0.000 -0.000 -1.318) 1.318 3.093 ( 0.000 0.000 1.318) 1.318 3.126 ( -0.000 -0.000 -0.000) 0.000 3.126 ( -0.000 -0.000 -0.000) 0.000 3.300 ( -0.000 -0.000 -0.000) 0.000 3.300 ( -0.000 -0.000 -0.000) 0.000 3.338 ( -0.000 -0.000 -0.974) 0.974 3.338 ( 0.000 0.000 0.974) 0.974 3.357 ( -0.000 -0.000 -3.817) 3.817 3.357 ( 0.000 0.000 3.817) 3.817 3.369 ( -0.000 -0.000 -0.000) 0.000 3.369 ( -0.000 -0.000 -0.000) 0.000 3.379 ( -0.000 -0.000 -0.000) 0.000 3.379 ( -0.000 -0.000 -0.000) 0.000 3.540 ( -0.000 -0.000 -0.000) 0.000 3.540 ( -0.000 -0.000 -0.000) 0.000 3.608 ( -0.000 -0.000 -10.236) 10.236 3.608 ( 0.000 0.000 10.236) 10.236 8.306 ( -0.000 -0.000 -0.444) 0.444 8.306 ( 0.000 0.000 0.444) 0.444 8.358 ( -0.000 -0.000 -0.419) 0.419 8.358 ( 0.000 0.000 0.419) 0.419 8.468 ( -0.000 -0.000 -0.416) 0.416 8.468 ( 0.000 0.000 0.416) 0.416 8.496 ( -0.000 -0.000 -0.420) 0.420 8.496 ( 0.000 0.000 0.420) 0.420 10.508 ( -0.000 -0.000 -0.238) 0.238 10.508 ( 0.000 0.000 0.238) 0.238 10.513 ( -0.000 -0.000 -0.155) 0.155 10.513 ( 0.000 0.000 0.155) 0.155 10.518 ( -0.000 -0.000 -0.000) 0.000 10.518 ( -0.000 -0.000 -0.000) 0.000 10.556 ( -0.000 -0.000 -0.000) 0.000 10.556 ( -0.000 -0.000 -0.000) 0.000 10.557 ( -0.000 -0.000 -0.000) 0.000 10.557 ( -0.000 -0.000 -0.000) 0.000 10.603 ( -0.000 -0.000 -0.000) 0.000 10.603 ( -0.000 -0.000 -0.000) 0.000 14.203 ( -0.000 -0.000 -0.032) 0.032 14.203 ( 0.000 0.000 0.032) 0.032 14.216 ( -0.000 -0.000 -0.108) 0.108 14.216 ( 0.000 0.000 0.108) 0.108 =================== 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 3/9216 10.0 25.074 25.074 20.003 0.000 0.000 0.000 3/9216 20.0 5.110 5.110 3.890 0.000 0.000 0.000 3/9216 30.0 2.591 2.591 1.952 0.000 0.000 0.000 3/9216 40.0 1.720 1.720 1.299 0.000 0.000 0.000 3/9216 50.0 1.292 1.292 0.982 0.000 0.000 0.000 3/9216 60.0 1.038 1.038 0.794 0.000 0.000 0.000 3/9216 70.0 0.871 0.871 0.669 0.000 0.000 0.000 3/9216 80.0 0.751 0.751 0.580 0.000 0.000 0.000 3/9216 90.0 0.661 0.661 0.512 0.000 0.000 0.000 3/9216 100.0 0.591 0.591 0.459 0.000 0.000 0.000 3/9216 110.0 0.535 0.535 0.416 0.000 0.000 0.000 3/9216 120.0 0.488 0.488 0.381 0.000 0.000 0.000 3/9216 130.0 0.449 0.449 0.351 0.000 0.000 0.000 3/9216 140.0 0.416 0.416 0.325 0.000 0.000 0.000 3/9216 150.0 0.388 0.388 0.303 0.000 0.000 0.000 3/9216 160.0 0.363 0.363 0.284 0.000 0.000 0.000 3/9216 170.0 0.341 0.341 0.268 0.000 0.000 0.000 3/9216 180.0 0.322 0.322 0.253 0.000 0.000 0.000 3/9216 190.0 0.305 0.305 0.239 0.000 0.000 0.000 3/9216 200.0 0.289 0.289 0.227 0.000 0.000 0.000 3/9216 210.0 0.275 0.275 0.216 0.000 0.000 0.000 3/9216 220.0 0.263 0.263 0.207 0.000 0.000 0.000 3/9216 230.0 0.251 0.251 0.198 0.000 0.000 0.000 3/9216 240.0 0.241 0.241 0.189 0.000 0.000 0.000 3/9216 250.0 0.231 0.231 0.182 0.000 0.000 0.000 3/9216 260.0 0.222 0.222 0.175 0.000 0.000 0.000 3/9216 270.0 0.214 0.214 0.168 0.000 0.000 0.000 3/9216 280.0 0.206 0.206 0.162 0.000 0.000 0.000 3/9216 290.0 0.199 0.199 0.157 0.000 0.000 0.000 3/9216 300.0 0.192 0.192 0.152 0.000 0.000 0.000 3/9216 310.0 0.186 0.186 0.147 0.000 0.000 0.000 3/9216 320.0 0.180 0.180 0.142 0.000 0.000 0.000 3/9216 330.0 0.175 0.175 0.138 0.000 0.000 0.000 3/9216 340.0 0.170 0.170 0.134 0.000 0.000 0.000 3/9216 350.0 0.165 0.165 0.130 0.000 0.000 0.000 3/9216 360.0 0.160 0.160 0.126 0.000 0.000 0.000 3/9216 370.0 0.156 0.156 0.123 0.000 0.000 0.000 3/9216 380.0 0.152 0.152 0.120 0.000 0.000 0.000 3/9216 390.0 0.148 0.148 0.117 0.000 0.000 0.000 3/9216 400.0 0.144 0.144 0.114 0.000 0.000 0.000 3/9216 410.0 0.141 0.141 0.111 0.000 0.000 0.000 3/9216 420.0 0.137 0.137 0.108 0.000 0.000 0.000 3/9216 430.0 0.134 0.134 0.106 0.000 0.000 0.000 3/9216 440.0 0.131 0.131 0.103 0.000 0.000 0.000 3/9216 450.0 0.128 0.128 0.101 0.000 0.000 0.000 3/9216 460.0 0.125 0.125 0.099 0.000 0.000 0.000 3/9216 470.0 0.123 0.123 0.097 0.000 0.000 0.000 3/9216 480.0 0.120 0.120 0.095 0.000 0.000 0.000 3/9216 490.0 0.118 0.118 0.093 0.000 0.000 0.000 3/9216 500.0 0.115 0.115 0.091 0.000 0.000 0.000 3/9216 510.0 0.113 0.113 0.089 0.000 0.000 0.000 3/9216 520.0 0.111 0.111 0.088 0.000 0.000 0.000 3/9216 530.0 0.109 0.109 0.086 0.000 0.000 0.000 3/9216 540.0 0.107 0.107 0.084 0.000 0.000 0.000 3/9216 550.0 0.105 0.105 0.083 0.000 0.000 0.000 3/9216 560.0 0.103 0.103 0.081 0.000 0.000 0.000 3/9216 570.0 0.101 0.101 0.080 0.000 0.000 0.000 3/9216 580.0 0.099 0.099 0.079 0.000 0.000 0.000 3/9216 590.0 0.098 0.098 0.077 0.000 0.000 0.000 3/9216 600.0 0.096 0.096 0.076 0.000 0.000 0.000 3/9216 610.0 0.095 0.095 0.075 0.000 0.000 0.000 3/9216 620.0 0.093 0.093 0.074 0.000 0.000 0.000 3/9216 630.0 0.092 0.092 0.072 0.000 0.000 0.000 3/9216 640.0 0.090 0.090 0.071 0.000 0.000 0.000 3/9216 650.0 0.089 0.089 0.070 0.000 0.000 0.000 3/9216 660.0 0.087 0.087 0.069 0.000 0.000 0.000 3/9216 670.0 0.086 0.086 0.068 0.000 0.000 0.000 3/9216 680.0 0.085 0.085 0.067 0.000 0.000 0.000 3/9216 690.0 0.084 0.084 0.066 0.000 0.000 0.000 3/9216 700.0 0.082 0.082 0.065 0.000 0.000 0.000 3/9216 710.0 0.081 0.081 0.064 0.000 0.000 0.000 3/9216 720.0 0.080 0.080 0.063 0.000 0.000 0.000 3/9216 730.0 0.079 0.079 0.063 0.000 0.000 0.000 3/9216 740.0 0.078 0.078 0.062 0.000 0.000 0.000 3/9216 750.0 0.077 0.077 0.061 0.000 0.000 0.000 3/9216 760.0 0.076 0.076 0.060 0.000 0.000 0.000 3/9216 770.0 0.075 0.075 0.059 0.000 0.000 0.000 3/9216 780.0 0.074 0.074 0.059 0.000 0.000 0.000 3/9216 790.0 0.073 0.073 0.058 0.000 0.000 0.000 3/9216 800.0 0.072 0.072 0.057 0.000 0.000 0.000 3/9216 810.0 0.071 0.071 0.056 0.000 0.000 0.000 3/9216 820.0 0.070 0.070 0.056 0.000 0.000 0.000 3/9216 830.0 0.069 0.069 0.055 0.000 0.000 0.000 3/9216 840.0 0.069 0.069 0.054 0.000 0.000 0.000 3/9216 850.0 0.068 0.068 0.054 0.000 0.000 0.000 3/9216 860.0 0.067 0.067 0.053 0.000 0.000 0.000 3/9216 870.0 0.066 0.066 0.053 0.000 0.000 0.000 3/9216 880.0 0.066 0.066 0.052 0.000 0.000 0.000 3/9216 890.0 0.065 0.065 0.051 0.000 0.000 0.000 3/9216 900.0 0.064 0.064 0.051 0.000 0.000 0.000 3/9216 910.0 0.063 0.063 0.050 0.000 0.000 0.000 3/9216 920.0 0.063 0.063 0.050 0.000 0.000 0.000 3/9216 930.0 0.062 0.062 0.049 0.000 0.000 0.000 3/9216 940.0 0.061 0.061 0.049 0.000 0.000 0.000 3/9216 950.0 0.061 0.061 0.048 0.000 0.000 0.000 3/9216 960.0 0.060 0.060 0.048 0.000 0.000 0.000 3/9216 970.0 0.059 0.059 0.047 0.000 0.000 0.000 3/9216 980.0 0.059 0.059 0.047 0.000 0.000 0.000 3/9216 990.0 0.058 0.058 0.046 0.000 0.000 0.000 3/9216 1000.0 0.058 0.058 0.046 0.000 0.000 0.000 3/9216 Thermal conductivity related properties were written into "kappa-m1424.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:18:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|