----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:49:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.037781588991621 0.000000000000000 0.000000000000000 b -3.018890794495810 5.228872238568718 0.000000000000000 c 0.000000000000000 0.000000000000000 11.600644550000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.98405922295639 15.999 2 O 0.33333333333333 0.66666666666667 0.48405922295639 15.999 3 O 0.66666666666667 0.33333333333333 0.48405922295639 15.999 4 O 0.33333333333333 0.66666666666667 0.98405922295639 15.999 *5 O 0.00000000000000 0.00000000000000 0.02560702791937 15.999 6 O 0.00000000000000 0.00000000000000 0.52560702791937 15.999 *7 O 0.00000000000000 0.64036339730463 0.16500413716385 15.999 8 O 0.64036339730463 0.64036339730463 0.66500413716385 15.999 9 O 0.35963660269537 0.00000000000000 0.66500413716385 15.999 10 O 0.64036339730463 0.00000000000000 0.16500413716385 15.999 11 O 0.35963660269537 0.35963660269537 0.16500413716385 15.999 12 O 0.00000000000000 0.35963660269537 0.66500413716385 15.999 *13 O 0.00000000000000 0.69354142813751 0.84046359278394 15.999 14 O 0.69354142813751 0.69354142813751 0.34046359278394 15.999 15 O 0.30645857186249 0.00000000000000 0.34046359278394 15.999 16 O 0.69354142813751 0.00000000000000 0.84046359278394 15.999 17 O 0.30645857186249 0.30645857186249 0.84046359278394 15.999 18 O 0.00000000000000 0.30645857186249 0.34046359278394 15.999 *19 Ga 0.00000000000000 0.33421965814601 0.50326199321170 69.723 20 Ga 0.33421965814601 0.33421965814601 0.00326199321170 69.723 21 Ga 0.66578034185399 0.00000000000000 0.00326199321170 69.723 22 Ga 0.33421965814601 0.00000000000000 0.50326199321170 69.723 23 Ga 0.66578034185399 0.66578034185399 0.50326199321170 69.723 24 Ga 0.00000000000000 0.66578034185399 0.00326199321170 69.723 *25 Y 0.66666666666667 0.33333333333333 0.77011033325820 88.906 26 Y 0.33333333333333 0.66666666666667 0.27011033325820 88.906 27 Y 0.66666666666667 0.33333333333333 0.27011033325820 88.906 28 Y 0.33333333333333 0.66666666666667 0.77011033325820 88.906 *29 Y 0.00000000000000 0.00000000000000 0.22886479017301 88.906 30 Y 0.00000000000000 0.00000000000000 0.72886479017301 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.037781588991621 0.000000000000000 0.000000000000000 b -3.018890794495810 5.228872238568718 0.000000000000000 c 0.000000000000000 0.000000000000000 11.600644550000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.98405922295639 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.48405922295639 15.999 > 2 3 O 0.66666666666667 0.33333333333333 0.48405922295639 15.999 > 3 4 O 0.33333333333333 0.66666666666667 0.98405922295639 15.999 > 4 *5 O 0.00000000000000 0.00000000000000 0.02560702791937 15.999 > 5 6 O 0.00000000000000 0.00000000000000 0.52560702791937 15.999 > 6 *7 O 0.00000000000000 0.64036339730463 0.16500413716385 15.999 > 7 8 O 0.64036339730463 0.64036339730463 0.66500413716385 15.999 > 8 9 O 0.35963660269537 0.00000000000000 0.66500413716385 15.999 > 9 10 O 0.64036339730463 0.00000000000000 0.16500413716385 15.999 > 10 11 O 0.35963660269537 0.35963660269537 0.16500413716385 15.999 > 11 12 O 0.00000000000000 0.35963660269537 0.66500413716385 15.999 > 12 *13 O 0.00000000000000 0.69354142813751 0.84046359278394 15.999 > 13 14 O 0.69354142813751 0.69354142813751 0.34046359278394 15.999 > 14 15 O 0.30645857186249 0.00000000000000 0.34046359278394 15.999 > 15 16 O 0.69354142813751 0.00000000000000 0.84046359278394 15.999 > 16 17 O 0.30645857186249 0.30645857186249 0.84046359278394 15.999 > 17 18 O 0.00000000000000 0.30645857186249 0.34046359278394 15.999 > 18 *19 Ga 0.00000000000000 0.33421965814601 0.50326199321170 69.723 > 19 20 Ga 0.33421965814601 0.33421965814601 0.00326199321170 69.723 > 20 21 Ga 0.66578034185399 0.00000000000000 0.00326199321170 69.723 > 21 22 Ga 0.33421965814601 0.00000000000000 0.50326199321170 69.723 > 22 23 Ga 0.66578034185399 0.66578034185399 0.50326199321170 69.723 > 23 24 Ga 0.00000000000000 0.66578034185399 0.00326199321170 69.723 > 24 *25 Y 0.66666666666667 0.33333333333333 0.77011033325820 88.906 > 25 26 Y 0.33333333333333 0.66666666666667 0.27011033325820 88.906 > 26 27 Y 0.66666666666667 0.33333333333333 0.27011033325820 88.906 > 27 28 Y 0.33333333333333 0.66666666666667 0.77011033325820 88.906 > 28 *29 Y 0.00000000000000 0.00000000000000 0.22886479017301 88.906 > 29 30 Y 0.00000000000000 0.00000000000000 0.72886479017301 88.906 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.075563177983241 0.000000000000000 0.000000000000000 b -6.037781588991620 10.457744477137435 0.000000000000000 c 0.000000000000000 0.000000000000000 11.600644550000000 Atomic positions (fractional): *1 O 0.33333333333333 0.16666666666667 0.98405922295639 15.999 > 1 2 O 0.83333333333333 0.16666666666667 0.98405922295639 15.999 > 1 3 O 0.33333333333333 0.66666666666667 0.98405922295639 15.999 > 1 4 O 0.83333333333333 0.66666666666667 0.98405922295639 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.48405922295639 15.999 > 2 6 O 0.66666666666667 0.33333333333333 0.48405922295639 15.999 > 2 7 O 0.16666666666667 0.83333333333333 0.48405922295639 15.999 > 2 8 O 0.66666666666667 0.83333333333333 0.48405922295639 15.999 > 2 9 O 0.33333333333333 0.16666666666667 0.48405922295639 15.999 > 3 10 O 0.83333333333333 0.16666666666667 0.48405922295639 15.999 > 3 11 O 0.33333333333333 0.66666666666667 0.48405922295639 15.999 > 3 12 O 0.83333333333333 0.66666666666667 0.48405922295639 15.999 > 3 13 O 0.16666666666667 0.33333333333333 0.98405922295639 15.999 > 4 14 O 0.66666666666667 0.33333333333333 0.98405922295639 15.999 > 4 15 O 0.16666666666667 0.83333333333333 0.98405922295639 15.999 > 4 16 O 0.66666666666667 0.83333333333333 0.98405922295639 15.999 > 4 *17 O 0.00000000000000 0.00000000000000 0.02560702791937 15.999 > 5 18 O 0.50000000000000 0.00000000000000 0.02560702791937 15.999 > 5 19 O 0.00000000000000 0.50000000000000 0.02560702791937 15.999 > 5 20 O 0.50000000000000 0.50000000000000 0.02560702791937 15.999 > 5 21 O 0.00000000000000 0.00000000000000 0.52560702791937 15.999 > 6 22 O 0.50000000000000 0.00000000000000 0.52560702791937 15.999 > 6 23 O 0.00000000000000 0.50000000000000 0.52560702791937 15.999 > 6 24 O 0.50000000000000 0.50000000000000 0.52560702791937 15.999 > 6 *25 O 0.00000000000000 0.32018169865232 0.16500413716385 15.999 > 7 26 O 0.50000000000000 0.32018169865232 0.16500413716385 15.999 > 7 27 O 0.00000000000000 0.82018169865232 0.16500413716385 15.999 > 7 28 O 0.50000000000000 0.82018169865232 0.16500413716385 15.999 > 7 29 O 0.32018169865232 0.32018169865232 0.66500413716385 15.999 > 8 30 O 0.82018169865232 0.32018169865232 0.66500413716385 15.999 > 8 31 O 0.32018169865232 0.82018169865232 0.66500413716385 15.999 > 8 32 O 0.82018169865232 0.82018169865232 0.66500413716385 15.999 > 8 33 O 0.17981830134768 0.00000000000000 0.66500413716385 15.999 > 9 34 O 0.67981830134768 0.00000000000000 0.66500413716385 15.999 > 9 35 O 0.17981830134768 0.50000000000000 0.66500413716385 15.999 > 9 36 O 0.67981830134768 0.50000000000000 0.66500413716385 15.999 > 9 37 O 0.32018169865232 0.00000000000000 0.16500413716385 15.999 > 10 38 O 0.82018169865232 0.00000000000000 0.16500413716385 15.999 > 10 39 O 0.32018169865232 0.50000000000000 0.16500413716385 15.999 > 10 40 O 0.82018169865232 0.50000000000000 0.16500413716385 15.999 > 10 41 O 0.17981830134768 0.17981830134768 0.16500413716385 15.999 > 11 42 O 0.67981830134768 0.17981830134768 0.16500413716385 15.999 > 11 43 O 0.17981830134768 0.67981830134768 0.16500413716385 15.999 > 11 44 O 0.67981830134768 0.67981830134768 0.16500413716385 15.999 > 11 45 O 0.00000000000000 0.17981830134768 0.66500413716385 15.999 > 12 46 O 0.50000000000000 0.17981830134768 0.66500413716385 15.999 > 12 47 O 0.00000000000000 0.67981830134768 0.66500413716385 15.999 > 12 48 O 0.50000000000000 0.67981830134768 0.66500413716385 15.999 > 12 *49 O 0.00000000000000 0.34677071406876 0.84046359278394 15.999 > 13 50 O 0.50000000000000 0.34677071406876 0.84046359278394 15.999 > 13 51 O 0.00000000000000 0.84677071406876 0.84046359278394 15.999 > 13 52 O 0.50000000000000 0.84677071406876 0.84046359278394 15.999 > 13 53 O 0.34677071406876 0.34677071406876 0.34046359278394 15.999 > 14 54 O 0.84677071406876 0.34677071406876 0.34046359278394 15.999 > 14 55 O 0.34677071406876 0.84677071406876 0.34046359278394 15.999 > 14 56 O 0.84677071406876 0.84677071406876 0.34046359278394 15.999 > 14 57 O 0.15322928593124 0.00000000000000 0.34046359278394 15.999 > 15 58 O 0.65322928593124 0.00000000000000 0.34046359278394 15.999 > 15 59 O 0.15322928593124 0.50000000000000 0.34046359278394 15.999 > 15 60 O 0.65322928593124 0.50000000000000 0.34046359278394 15.999 > 15 61 O 0.34677071406876 0.00000000000000 0.84046359278394 15.999 > 16 62 O 0.84677071406876 0.00000000000000 0.84046359278394 15.999 > 16 63 O 0.34677071406876 0.50000000000000 0.84046359278394 15.999 > 16 64 O 0.84677071406876 0.50000000000000 0.84046359278394 15.999 > 16 65 O 0.15322928593124 0.15322928593124 0.84046359278394 15.999 > 17 66 O 0.65322928593124 0.15322928593124 0.84046359278394 15.999 > 17 67 O 0.15322928593124 0.65322928593124 0.84046359278394 15.999 > 17 68 O 0.65322928593124 0.65322928593124 0.84046359278394 15.999 > 17 69 O 0.00000000000000 0.15322928593124 0.34046359278394 15.999 > 18 70 O 0.50000000000000 0.15322928593124 0.34046359278394 15.999 > 18 71 O 0.00000000000000 0.65322928593124 0.34046359278394 15.999 > 18 72 O 0.50000000000000 0.65322928593124 0.34046359278394 15.999 > 18 *73 Ga 0.00000000000000 0.16710982907301 0.50326199321170 69.723 > 19 74 Ga 0.50000000000000 0.16710982907301 0.50326199321170 69.723 > 19 75 Ga 0.00000000000000 0.66710982907301 0.50326199321170 69.723 > 19 76 Ga 0.50000000000000 0.66710982907301 0.50326199321170 69.723 > 19 77 Ga 0.16710982907301 0.16710982907301 0.00326199321170 69.723 > 20 78 Ga 0.66710982907301 0.16710982907301 0.00326199321170 69.723 > 20 79 Ga 0.16710982907301 0.66710982907301 0.00326199321170 69.723 > 20 80 Ga 0.66710982907301 0.66710982907301 0.00326199321170 69.723 > 20 81 Ga 0.33289017092699 0.00000000000000 0.00326199321170 69.723 > 21 82 Ga 0.83289017092699 0.00000000000000 0.00326199321170 69.723 > 21 83 Ga 0.33289017092699 0.50000000000000 0.00326199321170 69.723 > 21 84 Ga 0.83289017092699 0.50000000000000 0.00326199321170 69.723 > 21 85 Ga 0.16710982907301 0.00000000000000 0.50326199321170 69.723 > 22 86 Ga 0.66710982907301 0.00000000000000 0.50326199321170 69.723 > 22 87 Ga 0.16710982907301 0.50000000000000 0.50326199321170 69.723 > 22 88 Ga 0.66710982907301 0.50000000000000 0.50326199321170 69.723 > 22 89 Ga 0.33289017092699 0.33289017092699 0.50326199321170 69.723 > 23 90 Ga 0.83289017092699 0.33289017092699 0.50326199321170 69.723 > 23 91 Ga 0.33289017092699 0.83289017092699 0.50326199321170 69.723 > 23 92 Ga 0.83289017092699 0.83289017092699 0.50326199321170 69.723 > 23 93 Ga 0.00000000000000 0.33289017092699 0.00326199321170 69.723 > 24 94 Ga 0.50000000000000 0.33289017092699 0.00326199321170 69.723 > 24 95 Ga 0.00000000000000 0.83289017092699 0.00326199321170 69.723 > 24 96 Ga 0.50000000000000 0.83289017092699 0.00326199321170 69.723 > 24 *97 Y 0.33333333333333 0.16666666666667 0.77011033325820 88.906 > 25 98 Y 0.83333333333333 0.16666666666667 0.77011033325820 88.906 > 25 99 Y 0.33333333333333 0.66666666666667 0.77011033325820 88.906 > 25 100 Y 0.83333333333333 0.66666666666667 0.77011033325820 88.906 > 25 101 Y 0.16666666666667 0.33333333333333 0.27011033325820 88.906 > 26 102 Y 0.66666666666667 0.33333333333333 0.27011033325820 88.906 > 26 103 Y 0.16666666666667 0.83333333333333 0.27011033325820 88.906 > 26 104 Y 0.66666666666667 0.83333333333333 0.27011033325820 88.906 > 26 105 Y 0.33333333333333 0.16666666666667 0.27011033325820 88.906 > 27 106 Y 0.83333333333333 0.16666666666667 0.27011033325820 88.906 > 27 107 Y 0.33333333333333 0.66666666666667 0.27011033325820 88.906 > 27 108 Y 0.83333333333333 0.66666666666667 0.27011033325820 88.906 > 27 109 Y 0.16666666666667 0.33333333333333 0.77011033325820 88.906 > 28 110 Y 0.66666666666667 0.33333333333333 0.77011033325820 88.906 > 28 111 Y 0.16666666666667 0.83333333333333 0.77011033325820 88.906 > 28 112 Y 0.66666666666667 0.83333333333333 0.77011033325820 88.906 > 28 *113 Y 0.00000000000000 0.00000000000000 0.22886479017301 88.906 > 29 114 Y 0.50000000000000 0.00000000000000 0.22886479017301 88.906 > 29 115 Y 0.00000000000000 0.50000000000000 0.22886479017301 88.906 > 29 116 Y 0.50000000000000 0.50000000000000 0.22886479017301 88.906 > 29 117 Y 0.00000000000000 0.00000000000000 0.72886479017301 88.906 > 30 118 Y 0.50000000000000 0.00000000000000 0.72886479017301 88.906 > 30 119 Y 0.00000000000000 0.50000000000000 0.72886479017301 88.906 > 30 120 Y 0.50000000000000 0.50000000000000 0.72886479017301 88.906 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2339763 -0.0000000 0.0000000 -0.0000000 4.2339763 0.0000000 0.0000000 0.0000000 4.2613175 -------------------------- Born effective charges -------------------------- 1 O -2.2452672 -0.0040000 0.0000000 0.0040000 -2.2452672 0.0000000 0.0000000 0.0000000 -1.9545676 2 O -2.2452672 -0.0040000 0.0000000 0.0040000 -2.2452672 0.0000000 0.0000000 0.0000000 -1.9545676 3 O -2.2452672 0.0040000 0.0000000 -0.0040000 -2.2452672 0.0000000 0.0000000 0.0000000 -1.9545676 4 O -2.2452672 0.0040000 0.0000000 -0.0040000 -2.2452672 0.0000000 0.0000000 0.0000000 -1.9545676 5 O -2.2339237 0.0000000 0.0000000 0.0000000 -2.2339237 0.0000000 0.0000000 0.0000000 -2.0191613 6 O -2.2339237 0.0000000 0.0000000 0.0000000 -2.2339237 0.0000000 0.0000000 0.0000000 -2.0191613 7 O -2.1928731 0.0120073 -0.0844218 0.0120073 -2.2067379 0.1462229 -0.0543657 0.0941641 -2.5099234 8 O -2.1928731 -0.0120073 0.0844218 -0.0120073 -2.2067379 0.1462229 0.0543657 0.0941641 -2.5099234 9 O -2.2136703 0.0000000 -0.1688437 0.0000000 -2.1859407 0.0000000 -0.1087314 -0.0000000 -2.5099234 10 O -2.2136703 0.0000000 0.1688437 0.0000000 -2.1859407 0.0000000 0.1087314 0.0000000 -2.5099234 11 O -2.1928731 -0.0120073 -0.0844218 -0.0120073 -2.2067379 -0.1462229 -0.0543657 -0.0941641 -2.5099234 12 O -2.1928731 0.0120073 0.0844218 0.0120073 -2.2067379 -0.1462229 0.0543657 -0.0941641 -2.5099234 13 O -2.3025821 -0.0312293 -0.0880026 -0.0312293 -2.2665216 0.1524250 -0.0636465 0.1102390 -2.3880259 14 O -2.3025821 0.0312293 0.0880026 0.0312293 -2.2665216 0.1524250 0.0636465 0.1102390 -2.3880259 15 O -2.2484914 0.0000000 -0.1760052 0.0000000 -2.3206123 0.0000000 -0.1272930 -0.0000000 -2.3880259 16 O -2.2484914 0.0000000 0.1760052 0.0000000 -2.3206123 0.0000000 0.1272930 0.0000000 -2.3880259 17 O -2.3025821 0.0312293 -0.0880026 0.0312293 -2.2665216 -0.1524250 -0.0636465 -0.1102390 -2.3880259 18 O -2.3025821 -0.0312293 0.0880026 -0.0312293 -2.2665216 -0.1524250 0.0636465 -0.1102390 -2.3880259 19 Ga 2.8764435 0.0046221 0.0832885 0.0046221 2.8711064 -0.1442600 0.0440195 -0.0762440 3.4405894 20 Ga 2.8764435 -0.0046221 -0.0832885 -0.0046221 2.8711064 -0.1442600 -0.0440195 -0.0762440 3.4405894 21 Ga 2.8684379 -0.0000000 0.1665771 -0.0000000 2.8791121 0.0000000 0.0880390 0.0000000 3.4405894 22 Ga 2.8684379 -0.0000000 -0.1665771 -0.0000000 2.8791121 0.0000000 -0.0880390 -0.0000000 3.4405894 23 Ga 2.8764435 -0.0046221 0.0832885 -0.0046221 2.8711064 0.1442600 0.0440195 0.0762440 3.4405894 24 Ga 2.8764435 0.0046221 -0.0832885 0.0046221 2.8711064 0.1442600 -0.0440195 0.0762440 3.4405894 25 Y 3.8792874 0.1139439 0.0000000 -0.1139439 3.8792874 0.0000000 0.0000000 0.0000000 3.4163019 26 Y 3.8792874 0.1139439 0.0000000 -0.1139439 3.8792874 0.0000000 0.0000000 0.0000000 3.4163019 27 Y 3.8792874 -0.1139439 0.0000000 0.1139439 3.8792874 0.0000000 0.0000000 0.0000000 3.4163019 28 Y 3.8792874 -0.1139439 0.0000000 0.1139439 3.8792874 0.0000000 0.0000000 0.0000000 3.4163019 29 Y 3.7976304 -0.0000000 0.0000000 -0.0000000 3.7976304 0.0000000 0.0000000 0.0000000 3.4677723 30 Y 3.7976304 -0.0000000 0.0000000 -0.0000000 3.7976304 0.0000000 0.0000000 0.0000000 3.4677723 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 802 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 151 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 12), data: (576, 18) @ (18, 12) |-- (76, 70), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 9), data: (660, 21) @ (21, 9) |-- (160, 151), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.025 Solver_block: 100 / 320 - Time: 2.119 Solver_block: 200 / 320 - Time: 2.018 Solver_block: 300 / 320 - Time: 2.069 Solver_block: 320 / 320 - Time: 0.523 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.825 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 802 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 151 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 12), data: (576, 18) @ (18, 12) |-- (76, 70), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 9), data: (660, 21) @ (21, 9) |-- (160, 151), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:49:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:49:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.037781588991621 0.000000000000000 0.000000000000000 b -3.018890794495810 5.228872238568718 0.000000000000000 c 0.000000000000000 0.000000000000000 11.600644550000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.98405922295639 15.999 2 O 0.33333333333333 0.66666666666667 0.48405922295639 15.999 3 O 0.66666666666667 0.33333333333333 0.48405922295639 15.999 4 O 0.33333333333333 0.66666666666667 0.98405922295639 15.999 5 O 0.00000000000000 0.00000000000000 0.02560702791937 15.999 6 O 0.00000000000000 0.00000000000000 0.52560702791937 15.999 7 O 0.00000000000000 0.64036339730463 0.16500413716385 15.999 8 O 0.64036339730463 0.64036339730463 0.66500413716385 15.999 9 O 0.35963660269537 0.00000000000000 0.66500413716385 15.999 10 O 0.64036339730463 0.00000000000000 0.16500413716385 15.999 11 O 0.35963660269537 0.35963660269537 0.16500413716385 15.999 12 O 0.00000000000000 0.35963660269537 0.66500413716385 15.999 13 O 0.00000000000000 0.69354142813751 0.84046359278394 15.999 14 O 0.69354142813751 0.69354142813751 0.34046359278394 15.999 15 O 0.30645857186249 0.00000000000000 0.34046359278394 15.999 16 O 0.69354142813751 0.00000000000000 0.84046359278394 15.999 17 O 0.30645857186249 0.30645857186249 0.84046359278394 15.999 18 O 0.00000000000000 0.30645857186249 0.34046359278394 15.999 19 Ga 0.00000000000000 0.33421965814601 0.50326199321170 69.723 20 Ga 0.33421965814601 0.33421965814601 0.00326199321170 69.723 21 Ga 0.66578034185399 0.00000000000000 0.00326199321170 69.723 22 Ga 0.33421965814601 0.00000000000000 0.50326199321170 69.723 23 Ga 0.66578034185399 0.66578034185399 0.50326199321170 69.723 24 Ga 0.00000000000000 0.66578034185399 0.00326199321170 69.723 25 Y 0.66666666666667 0.33333333333333 0.77011033325820 88.906 26 Y 0.33333333333333 0.66666666666667 0.27011033325820 88.906 27 Y 0.66666666666667 0.33333333333333 0.27011033325820 88.906 28 Y 0.33333333333333 0.66666666666667 0.77011033325820 88.906 29 Y 0.00000000000000 0.00000000000000 0.22886479017301 88.906 30 Y 0.00000000000000 0.00000000000000 0.72886479017301 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.075563177983241 0.000000000000000 0.000000000000000 b -6.037781588991620 10.457744477137435 0.000000000000000 c 0.000000000000000 0.000000000000000 11.600644550000000 Atomic positions (fractional): 1 O 0.33333333333333 0.16666666666667 0.98405922295639 15.999 > 1 2 O 0.83333333333333 0.16666666666667 0.98405922295639 15.999 > 1 3 O 0.33333333333333 0.66666666666667 0.98405922295639 15.999 > 1 4 O 0.83333333333333 0.66666666666667 0.98405922295639 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.48405922295639 15.999 > 5 6 O 0.66666666666667 0.33333333333333 0.48405922295639 15.999 > 5 7 O 0.16666666666667 0.83333333333333 0.48405922295639 15.999 > 5 8 O 0.66666666666667 0.83333333333333 0.48405922295639 15.999 > 5 9 O 0.33333333333333 0.16666666666667 0.48405922295639 15.999 > 9 10 O 0.83333333333333 0.16666666666667 0.48405922295639 15.999 > 9 11 O 0.33333333333333 0.66666666666667 0.48405922295639 15.999 > 9 12 O 0.83333333333333 0.66666666666667 0.48405922295639 15.999 > 9 13 O 0.16666666666667 0.33333333333333 0.98405922295639 15.999 > 13 14 O 0.66666666666667 0.33333333333333 0.98405922295639 15.999 > 13 15 O 0.16666666666667 0.83333333333333 0.98405922295639 15.999 > 13 16 O 0.66666666666667 0.83333333333333 0.98405922295639 15.999 > 13 17 O 0.00000000000000 0.00000000000000 0.02560702791937 15.999 > 17 18 O 0.50000000000000 0.00000000000000 0.02560702791937 15.999 > 17 19 O 0.00000000000000 0.50000000000000 0.02560702791937 15.999 > 17 20 O 0.50000000000000 0.50000000000000 0.02560702791937 15.999 > 17 21 O 0.00000000000000 0.00000000000000 0.52560702791937 15.999 > 21 22 O 0.50000000000000 0.00000000000000 0.52560702791937 15.999 > 21 23 O 0.00000000000000 0.50000000000000 0.52560702791937 15.999 > 21 24 O 0.50000000000000 0.50000000000000 0.52560702791937 15.999 > 21 25 O 0.00000000000000 0.32018169865232 0.16500413716385 15.999 > 25 26 O 0.50000000000000 0.32018169865232 0.16500413716385 15.999 > 25 27 O 0.00000000000000 0.82018169865232 0.16500413716385 15.999 > 25 28 O 0.50000000000000 0.82018169865232 0.16500413716385 15.999 > 25 29 O 0.32018169865232 0.32018169865232 0.66500413716385 15.999 > 29 30 O 0.82018169865232 0.32018169865232 0.66500413716385 15.999 > 29 31 O 0.32018169865232 0.82018169865232 0.66500413716385 15.999 > 29 32 O 0.82018169865232 0.82018169865232 0.66500413716385 15.999 > 29 33 O 0.17981830134768 0.00000000000000 0.66500413716385 15.999 > 33 34 O 0.67981830134768 0.00000000000000 0.66500413716385 15.999 > 33 35 O 0.17981830134768 0.50000000000000 0.66500413716385 15.999 > 33 36 O 0.67981830134768 0.50000000000000 0.66500413716385 15.999 > 33 37 O 0.32018169865232 0.00000000000000 0.16500413716385 15.999 > 37 38 O 0.82018169865232 0.00000000000000 0.16500413716385 15.999 > 37 39 O 0.32018169865232 0.50000000000000 0.16500413716385 15.999 > 37 40 O 0.82018169865232 0.50000000000000 0.16500413716385 15.999 > 37 41 O 0.17981830134768 0.17981830134768 0.16500413716385 15.999 > 41 42 O 0.67981830134768 0.17981830134768 0.16500413716385 15.999 > 41 43 O 0.17981830134768 0.67981830134768 0.16500413716385 15.999 > 41 44 O 0.67981830134768 0.67981830134768 0.16500413716385 15.999 > 41 45 O 0.00000000000000 0.17981830134768 0.66500413716385 15.999 > 45 46 O 0.50000000000000 0.17981830134768 0.66500413716385 15.999 > 45 47 O 0.00000000000000 0.67981830134768 0.66500413716385 15.999 > 45 48 O 0.50000000000000 0.67981830134768 0.66500413716385 15.999 > 45 49 O 0.00000000000000 0.34677071406876 0.84046359278394 15.999 > 49 50 O 0.50000000000000 0.34677071406876 0.84046359278394 15.999 > 49 51 O 0.00000000000000 0.84677071406876 0.84046359278394 15.999 > 49 52 O 0.50000000000000 0.84677071406876 0.84046359278394 15.999 > 49 53 O 0.34677071406876 0.34677071406876 0.34046359278394 15.999 > 53 54 O 0.84677071406876 0.34677071406876 0.34046359278394 15.999 > 53 55 O 0.34677071406876 0.84677071406876 0.34046359278394 15.999 > 53 56 O 0.84677071406876 0.84677071406876 0.34046359278394 15.999 > 53 57 O 0.15322928593124 0.00000000000000 0.34046359278394 15.999 > 57 58 O 0.65322928593124 0.00000000000000 0.34046359278394 15.999 > 57 59 O 0.15322928593124 0.50000000000000 0.34046359278394 15.999 > 57 60 O 0.65322928593124 0.50000000000000 0.34046359278394 15.999 > 57 61 O 0.34677071406876 0.00000000000000 0.84046359278394 15.999 > 61 62 O 0.84677071406876 0.00000000000000 0.84046359278394 15.999 > 61 63 O 0.34677071406876 0.50000000000000 0.84046359278394 15.999 > 61 64 O 0.84677071406876 0.50000000000000 0.84046359278394 15.999 > 61 65 O 0.15322928593124 0.15322928593124 0.84046359278394 15.999 > 65 66 O 0.65322928593124 0.15322928593124 0.84046359278394 15.999 > 65 67 O 0.15322928593124 0.65322928593124 0.84046359278394 15.999 > 65 68 O 0.65322928593124 0.65322928593124 0.84046359278394 15.999 > 65 69 O 0.00000000000000 0.15322928593124 0.34046359278394 15.999 > 69 70 O 0.50000000000000 0.15322928593124 0.34046359278394 15.999 > 69 71 O 0.00000000000000 0.65322928593124 0.34046359278394 15.999 > 69 72 O 0.50000000000000 0.65322928593124 0.34046359278394 15.999 > 69 73 Ga 0.00000000000000 0.16710982907301 0.50326199321170 69.723 > 73 74 Ga 0.50000000000000 0.16710982907301 0.50326199321170 69.723 > 73 75 Ga 0.00000000000000 0.66710982907301 0.50326199321170 69.723 > 73 76 Ga 0.50000000000000 0.66710982907301 0.50326199321170 69.723 > 73 77 Ga 0.16710982907301 0.16710982907301 0.00326199321170 69.723 > 77 78 Ga 0.66710982907301 0.16710982907301 0.00326199321170 69.723 > 77 79 Ga 0.16710982907301 0.66710982907301 0.00326199321170 69.723 > 77 80 Ga 0.66710982907301 0.66710982907301 0.00326199321170 69.723 > 77 81 Ga 0.33289017092699 0.00000000000000 0.00326199321170 69.723 > 81 82 Ga 0.83289017092699 0.00000000000000 0.00326199321170 69.723 > 81 83 Ga 0.33289017092699 0.50000000000000 0.00326199321170 69.723 > 81 84 Ga 0.83289017092699 0.50000000000000 0.00326199321170 69.723 > 81 85 Ga 0.16710982907301 0.00000000000000 0.50326199321170 69.723 > 85 86 Ga 0.66710982907301 0.00000000000000 0.50326199321170 69.723 > 85 87 Ga 0.16710982907301 0.50000000000000 0.50326199321170 69.723 > 85 88 Ga 0.66710982907301 0.50000000000000 0.50326199321170 69.723 > 85 89 Ga 0.33289017092699 0.33289017092699 0.50326199321170 69.723 > 89 90 Ga 0.83289017092699 0.33289017092699 0.50326199321170 69.723 > 89 91 Ga 0.33289017092699 0.83289017092699 0.50326199321170 69.723 > 89 92 Ga 0.83289017092699 0.83289017092699 0.50326199321170 69.723 > 89 93 Ga 0.00000000000000 0.33289017092699 0.00326199321170 69.723 > 93 94 Ga 0.50000000000000 0.33289017092699 0.00326199321170 69.723 > 93 95 Ga 0.00000000000000 0.83289017092699 0.00326199321170 69.723 > 93 96 Ga 0.50000000000000 0.83289017092699 0.00326199321170 69.723 > 93 97 Y 0.33333333333333 0.16666666666667 0.77011033325820 88.906 > 97 98 Y 0.83333333333333 0.16666666666667 0.77011033325820 88.906 > 97 99 Y 0.33333333333333 0.66666666666667 0.77011033325820 88.906 > 97 100 Y 0.83333333333333 0.66666666666667 0.77011033325820 88.906 > 97 101 Y 0.16666666666667 0.33333333333333 0.27011033325820 88.906 > 101 102 Y 0.66666666666667 0.33333333333333 0.27011033325820 88.906 > 101 103 Y 0.16666666666667 0.83333333333333 0.27011033325820 88.906 > 101 104 Y 0.66666666666667 0.83333333333333 0.27011033325820 88.906 > 101 105 Y 0.33333333333333 0.16666666666667 0.27011033325820 88.906 > 105 106 Y 0.83333333333333 0.16666666666667 0.27011033325820 88.906 > 105 107 Y 0.33333333333333 0.66666666666667 0.27011033325820 88.906 > 105 108 Y 0.83333333333333 0.66666666666667 0.27011033325820 88.906 > 105 109 Y 0.16666666666667 0.33333333333333 0.77011033325820 88.906 > 109 110 Y 0.66666666666667 0.33333333333333 0.77011033325820 88.906 > 109 111 Y 0.16666666666667 0.83333333333333 0.77011033325820 88.906 > 109 112 Y 0.66666666666667 0.83333333333333 0.77011033325820 88.906 > 109 113 Y 0.00000000000000 0.00000000000000 0.22886479017301 88.906 > 113 114 Y 0.50000000000000 0.00000000000000 0.22886479017301 88.906 > 113 115 Y 0.00000000000000 0.50000000000000 0.22886479017301 88.906 > 113 116 Y 0.50000000000000 0.50000000000000 0.22886479017301 88.906 > 113 117 Y 0.00000000000000 0.00000000000000 0.72886479017301 88.906 > 117 118 Y 0.50000000000000 0.00000000000000 0.72886479017301 88.906 > 117 119 Y 0.00000000000000 0.50000000000000 0.72886479017301 88.906 > 117 120 Y 0.50000000000000 0.50000000000000 0.72886479017301 88.906 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2339763 -0.0000000 0.0000000 -0.0000000 4.2339763 0.0000000 0.0000000 0.0000000 4.2613175 -------------------------- Born effective charges -------------------------- 1 O -2.2452672 -0.0040000 0.0000000 0.0040000 -2.2452672 0.0000000 0.0000000 0.0000000 -1.9545676 2 O -2.2452672 -0.0040000 0.0000000 0.0040000 -2.2452672 0.0000000 0.0000000 0.0000000 -1.9545676 3 O -2.2452672 0.0040000 0.0000000 -0.0040000 -2.2452672 0.0000000 0.0000000 0.0000000 -1.9545676 4 O -2.2452672 0.0040000 0.0000000 -0.0040000 -2.2452672 0.0000000 0.0000000 0.0000000 -1.9545676 5 O -2.2339237 0.0000000 0.0000000 0.0000000 -2.2339237 0.0000000 0.0000000 0.0000000 -2.0191613 6 O -2.2339237 0.0000000 0.0000000 0.0000000 -2.2339237 0.0000000 0.0000000 0.0000000 -2.0191613 7 O -2.1928731 0.0120073 -0.0844218 0.0120073 -2.2067379 0.1462229 -0.0543657 0.0941641 -2.5099234 8 O -2.1928731 -0.0120073 0.0844218 -0.0120073 -2.2067379 0.1462229 0.0543657 0.0941641 -2.5099234 9 O -2.2136703 0.0000000 -0.1688437 0.0000000 -2.1859407 0.0000000 -0.1087314 -0.0000000 -2.5099234 10 O -2.2136703 0.0000000 0.1688437 0.0000000 -2.1859407 0.0000000 0.1087314 0.0000000 -2.5099234 11 O -2.1928731 -0.0120073 -0.0844218 -0.0120073 -2.2067379 -0.1462229 -0.0543657 -0.0941641 -2.5099234 12 O -2.1928731 0.0120073 0.0844218 0.0120073 -2.2067379 -0.1462229 0.0543657 -0.0941641 -2.5099234 13 O -2.3025821 -0.0312293 -0.0880026 -0.0312293 -2.2665216 0.1524250 -0.0636465 0.1102390 -2.3880259 14 O -2.3025821 0.0312293 0.0880026 0.0312293 -2.2665216 0.1524250 0.0636465 0.1102390 -2.3880259 15 O -2.2484914 0.0000000 -0.1760052 0.0000000 -2.3206123 0.0000000 -0.1272930 -0.0000000 -2.3880259 16 O -2.2484914 0.0000000 0.1760052 0.0000000 -2.3206123 0.0000000 0.1272930 0.0000000 -2.3880259 17 O -2.3025821 0.0312293 -0.0880026 0.0312293 -2.2665216 -0.1524250 -0.0636465 -0.1102390 -2.3880259 18 O -2.3025821 -0.0312293 0.0880026 -0.0312293 -2.2665216 -0.1524250 0.0636465 -0.1102390 -2.3880259 19 Ga 2.8764435 0.0046221 0.0832885 0.0046221 2.8711064 -0.1442600 0.0440195 -0.0762440 3.4405894 20 Ga 2.8764435 -0.0046221 -0.0832885 -0.0046221 2.8711064 -0.1442600 -0.0440195 -0.0762440 3.4405894 21 Ga 2.8684379 -0.0000000 0.1665771 -0.0000000 2.8791121 0.0000000 0.0880390 0.0000000 3.4405894 22 Ga 2.8684379 -0.0000000 -0.1665771 -0.0000000 2.8791121 0.0000000 -0.0880390 -0.0000000 3.4405894 23 Ga 2.8764435 -0.0046221 0.0832885 -0.0046221 2.8711064 0.1442600 0.0440195 0.0762440 3.4405894 24 Ga 2.8764435 0.0046221 -0.0832885 0.0046221 2.8711064 0.1442600 -0.0440195 0.0762440 3.4405894 25 Y 3.8792874 0.1139439 0.0000000 -0.1139439 3.8792874 0.0000000 0.0000000 0.0000000 3.4163019 26 Y 3.8792874 0.1139439 0.0000000 -0.1139439 3.8792874 0.0000000 0.0000000 0.0000000 3.4163019 27 Y 3.8792874 -0.1139439 0.0000000 0.1139439 3.8792874 0.0000000 0.0000000 0.0000000 3.4163019 28 Y 3.8792874 -0.1139439 0.0000000 0.1139439 3.8792874 0.0000000 0.0000000 0.0000000 3.4163019 29 Y 3.7976304 -0.0000000 0.0000000 -0.0000000 3.7976304 0.0000000 0.0000000 0.0000000 3.4677723 30 Y 3.7976304 -0.0000000 0.0000000 -0.0000000 3.7976304 0.0000000 0.0000000 0.0000000 3.4677723 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000008 (yzy) -0.00000008 (yzy) -0.00000008 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000004 (xy) -0.00000004 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:50:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:50:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.037781588991621 0.000000000000000 0.000000000000000 b -3.018890794495810 5.228872238568718 0.000000000000000 c 0.000000000000000 0.000000000000000 11.600644550000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.98405922295639 15.999 2 O 0.33333333333333 0.66666666666667 0.48405922295639 15.999 3 O 0.66666666666667 0.33333333333333 0.48405922295639 15.999 4 O 0.33333333333333 0.66666666666667 0.98405922295639 15.999 5 O 0.00000000000000 0.00000000000000 0.02560702791937 15.999 6 O 0.00000000000000 0.00000000000000 0.52560702791937 15.999 7 O 0.00000000000000 0.64036339730463 0.16500413716385 15.999 8 O 0.64036339730463 0.64036339730463 0.66500413716385 15.999 9 O 0.35963660269537 0.00000000000000 0.66500413716385 15.999 10 O 0.64036339730463 0.00000000000000 0.16500413716385 15.999 11 O 0.35963660269537 0.35963660269537 0.16500413716385 15.999 12 O 0.00000000000000 0.35963660269537 0.66500413716385 15.999 13 O 0.00000000000000 0.69354142813751 0.84046359278394 15.999 14 O 0.69354142813751 0.69354142813751 0.34046359278394 15.999 15 O 0.30645857186249 0.00000000000000 0.34046359278394 15.999 16 O 0.69354142813751 0.00000000000000 0.84046359278394 15.999 17 O 0.30645857186249 0.30645857186249 0.84046359278394 15.999 18 O 0.00000000000000 0.30645857186249 0.34046359278394 15.999 19 Ga 0.00000000000000 0.33421965814601 0.50326199321170 69.723 20 Ga 0.33421965814601 0.33421965814601 0.00326199321170 69.723 21 Ga 0.66578034185399 0.00000000000000 0.00326199321170 69.723 22 Ga 0.33421965814601 0.00000000000000 0.50326199321170 69.723 23 Ga 0.66578034185399 0.66578034185399 0.50326199321170 69.723 24 Ga 0.00000000000000 0.66578034185399 0.00326199321170 69.723 25 Y 0.66666666666667 0.33333333333333 0.77011033325820 88.906 26 Y 0.33333333333333 0.66666666666667 0.27011033325820 88.906 27 Y 0.66666666666667 0.33333333333333 0.27011033325820 88.906 28 Y 0.33333333333333 0.66666666666667 0.77011033325820 88.906 29 Y 0.00000000000000 0.00000000000000 0.22886479017301 88.906 30 Y 0.00000000000000 0.00000000000000 0.72886479017301 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.075563177983241 0.000000000000000 0.000000000000000 b -6.037781588991620 10.457744477137435 0.000000000000000 c 0.000000000000000 0.000000000000000 11.600644550000000 Atomic positions (fractional): 1 O 0.33333333333333 0.16666666666667 0.98405922295639 15.999 > 1 2 O 0.83333333333333 0.16666666666667 0.98405922295639 15.999 > 1 3 O 0.33333333333333 0.66666666666667 0.98405922295639 15.999 > 1 4 O 0.83333333333333 0.66666666666667 0.98405922295639 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.48405922295639 15.999 > 5 6 O 0.66666666666667 0.33333333333333 0.48405922295639 15.999 > 5 7 O 0.16666666666667 0.83333333333333 0.48405922295639 15.999 > 5 8 O 0.66666666666667 0.83333333333333 0.48405922295639 15.999 > 5 9 O 0.33333333333333 0.16666666666667 0.48405922295639 15.999 > 9 10 O 0.83333333333333 0.16666666666667 0.48405922295639 15.999 > 9 11 O 0.33333333333333 0.66666666666667 0.48405922295639 15.999 > 9 12 O 0.83333333333333 0.66666666666667 0.48405922295639 15.999 > 9 13 O 0.16666666666667 0.33333333333333 0.98405922295639 15.999 > 13 14 O 0.66666666666667 0.33333333333333 0.98405922295639 15.999 > 13 15 O 0.16666666666667 0.83333333333333 0.98405922295639 15.999 > 13 16 O 0.66666666666667 0.83333333333333 0.98405922295639 15.999 > 13 17 O 0.00000000000000 0.00000000000000 0.02560702791937 15.999 > 17 18 O 0.50000000000000 0.00000000000000 0.02560702791937 15.999 > 17 19 O 0.00000000000000 0.50000000000000 0.02560702791937 15.999 > 17 20 O 0.50000000000000 0.50000000000000 0.02560702791937 15.999 > 17 21 O 0.00000000000000 0.00000000000000 0.52560702791937 15.999 > 21 22 O 0.50000000000000 0.00000000000000 0.52560702791937 15.999 > 21 23 O 0.00000000000000 0.50000000000000 0.52560702791937 15.999 > 21 24 O 0.50000000000000 0.50000000000000 0.52560702791937 15.999 > 21 25 O 0.00000000000000 0.32018169865232 0.16500413716385 15.999 > 25 26 O 0.50000000000000 0.32018169865232 0.16500413716385 15.999 > 25 27 O 0.00000000000000 0.82018169865232 0.16500413716385 15.999 > 25 28 O 0.50000000000000 0.82018169865232 0.16500413716385 15.999 > 25 29 O 0.32018169865232 0.32018169865232 0.66500413716385 15.999 > 29 30 O 0.82018169865232 0.32018169865232 0.66500413716385 15.999 > 29 31 O 0.32018169865232 0.82018169865232 0.66500413716385 15.999 > 29 32 O 0.82018169865232 0.82018169865232 0.66500413716385 15.999 > 29 33 O 0.17981830134768 0.00000000000000 0.66500413716385 15.999 > 33 34 O 0.67981830134768 0.00000000000000 0.66500413716385 15.999 > 33 35 O 0.17981830134768 0.50000000000000 0.66500413716385 15.999 > 33 36 O 0.67981830134768 0.50000000000000 0.66500413716385 15.999 > 33 37 O 0.32018169865232 0.00000000000000 0.16500413716385 15.999 > 37 38 O 0.82018169865232 0.00000000000000 0.16500413716385 15.999 > 37 39 O 0.32018169865232 0.50000000000000 0.16500413716385 15.999 > 37 40 O 0.82018169865232 0.50000000000000 0.16500413716385 15.999 > 37 41 O 0.17981830134768 0.17981830134768 0.16500413716385 15.999 > 41 42 O 0.67981830134768 0.17981830134768 0.16500413716385 15.999 > 41 43 O 0.17981830134768 0.67981830134768 0.16500413716385 15.999 > 41 44 O 0.67981830134768 0.67981830134768 0.16500413716385 15.999 > 41 45 O 0.00000000000000 0.17981830134768 0.66500413716385 15.999 > 45 46 O 0.50000000000000 0.17981830134768 0.66500413716385 15.999 > 45 47 O 0.00000000000000 0.67981830134768 0.66500413716385 15.999 > 45 48 O 0.50000000000000 0.67981830134768 0.66500413716385 15.999 > 45 49 O 0.00000000000000 0.34677071406876 0.84046359278394 15.999 > 49 50 O 0.50000000000000 0.34677071406876 0.84046359278394 15.999 > 49 51 O 0.00000000000000 0.84677071406876 0.84046359278394 15.999 > 49 52 O 0.50000000000000 0.84677071406876 0.84046359278394 15.999 > 49 53 O 0.34677071406876 0.34677071406876 0.34046359278394 15.999 > 53 54 O 0.84677071406876 0.34677071406876 0.34046359278394 15.999 > 53 55 O 0.34677071406876 0.84677071406876 0.34046359278394 15.999 > 53 56 O 0.84677071406876 0.84677071406876 0.34046359278394 15.999 > 53 57 O 0.15322928593124 0.00000000000000 0.34046359278394 15.999 > 57 58 O 0.65322928593124 0.00000000000000 0.34046359278394 15.999 > 57 59 O 0.15322928593124 0.50000000000000 0.34046359278394 15.999 > 57 60 O 0.65322928593124 0.50000000000000 0.34046359278394 15.999 > 57 61 O 0.34677071406876 0.00000000000000 0.84046359278394 15.999 > 61 62 O 0.84677071406876 0.00000000000000 0.84046359278394 15.999 > 61 63 O 0.34677071406876 0.50000000000000 0.84046359278394 15.999 > 61 64 O 0.84677071406876 0.50000000000000 0.84046359278394 15.999 > 61 65 O 0.15322928593124 0.15322928593124 0.84046359278394 15.999 > 65 66 O 0.65322928593124 0.15322928593124 0.84046359278394 15.999 > 65 67 O 0.15322928593124 0.65322928593124 0.84046359278394 15.999 > 65 68 O 0.65322928593124 0.65322928593124 0.84046359278394 15.999 > 65 69 O 0.00000000000000 0.15322928593124 0.34046359278394 15.999 > 69 70 O 0.50000000000000 0.15322928593124 0.34046359278394 15.999 > 69 71 O 0.00000000000000 0.65322928593124 0.34046359278394 15.999 > 69 72 O 0.50000000000000 0.65322928593124 0.34046359278394 15.999 > 69 73 Ga 0.00000000000000 0.16710982907301 0.50326199321170 69.723 > 73 74 Ga 0.50000000000000 0.16710982907301 0.50326199321170 69.723 > 73 75 Ga 0.00000000000000 0.66710982907301 0.50326199321170 69.723 > 73 76 Ga 0.50000000000000 0.66710982907301 0.50326199321170 69.723 > 73 77 Ga 0.16710982907301 0.16710982907301 0.00326199321170 69.723 > 77 78 Ga 0.66710982907301 0.16710982907301 0.00326199321170 69.723 > 77 79 Ga 0.16710982907301 0.66710982907301 0.00326199321170 69.723 > 77 80 Ga 0.66710982907301 0.66710982907301 0.00326199321170 69.723 > 77 81 Ga 0.33289017092699 0.00000000000000 0.00326199321170 69.723 > 81 82 Ga 0.83289017092699 0.00000000000000 0.00326199321170 69.723 > 81 83 Ga 0.33289017092699 0.50000000000000 0.00326199321170 69.723 > 81 84 Ga 0.83289017092699 0.50000000000000 0.00326199321170 69.723 > 81 85 Ga 0.16710982907301 0.00000000000000 0.50326199321170 69.723 > 85 86 Ga 0.66710982907301 0.00000000000000 0.50326199321170 69.723 > 85 87 Ga 0.16710982907301 0.50000000000000 0.50326199321170 69.723 > 85 88 Ga 0.66710982907301 0.50000000000000 0.50326199321170 69.723 > 85 89 Ga 0.33289017092699 0.33289017092699 0.50326199321170 69.723 > 89 90 Ga 0.83289017092699 0.33289017092699 0.50326199321170 69.723 > 89 91 Ga 0.33289017092699 0.83289017092699 0.50326199321170 69.723 > 89 92 Ga 0.83289017092699 0.83289017092699 0.50326199321170 69.723 > 89 93 Ga 0.00000000000000 0.33289017092699 0.00326199321170 69.723 > 93 94 Ga 0.50000000000000 0.33289017092699 0.00326199321170 69.723 > 93 95 Ga 0.00000000000000 0.83289017092699 0.00326199321170 69.723 > 93 96 Ga 0.50000000000000 0.83289017092699 0.00326199321170 69.723 > 93 97 Y 0.33333333333333 0.16666666666667 0.77011033325820 88.906 > 97 98 Y 0.83333333333333 0.16666666666667 0.77011033325820 88.906 > 97 99 Y 0.33333333333333 0.66666666666667 0.77011033325820 88.906 > 97 100 Y 0.83333333333333 0.66666666666667 0.77011033325820 88.906 > 97 101 Y 0.16666666666667 0.33333333333333 0.27011033325820 88.906 > 101 102 Y 0.66666666666667 0.33333333333333 0.27011033325820 88.906 > 101 103 Y 0.16666666666667 0.83333333333333 0.27011033325820 88.906 > 101 104 Y 0.66666666666667 0.83333333333333 0.27011033325820 88.906 > 101 105 Y 0.33333333333333 0.16666666666667 0.27011033325820 88.906 > 105 106 Y 0.83333333333333 0.16666666666667 0.27011033325820 88.906 > 105 107 Y 0.33333333333333 0.66666666666667 0.27011033325820 88.906 > 105 108 Y 0.83333333333333 0.66666666666667 0.27011033325820 88.906 > 105 109 Y 0.16666666666667 0.33333333333333 0.77011033325820 88.906 > 109 110 Y 0.66666666666667 0.33333333333333 0.77011033325820 88.906 > 109 111 Y 0.16666666666667 0.83333333333333 0.77011033325820 88.906 > 109 112 Y 0.66666666666667 0.83333333333333 0.77011033325820 88.906 > 109 113 Y 0.00000000000000 0.00000000000000 0.22886479017301 88.906 > 113 114 Y 0.50000000000000 0.00000000000000 0.22886479017301 88.906 > 113 115 Y 0.00000000000000 0.50000000000000 0.22886479017301 88.906 > 113 116 Y 0.50000000000000 0.50000000000000 0.22886479017301 88.906 > 113 117 Y 0.00000000000000 0.00000000000000 0.72886479017301 88.906 > 117 118 Y 0.50000000000000 0.00000000000000 0.72886479017301 88.906 > 117 119 Y 0.00000000000000 0.50000000000000 0.72886479017301 88.906 > 117 120 Y 0.50000000000000 0.50000000000000 0.72886479017301 88.906 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2339763 -0.0000000 0.0000000 -0.0000000 4.2339763 0.0000000 0.0000000 0.0000000 4.2613175 -------------------------- Born effective charges -------------------------- 1 O -2.2452672 -0.0040000 0.0000000 0.0040000 -2.2452672 0.0000000 0.0000000 0.0000000 -1.9545676 2 O -2.2452672 -0.0040000 0.0000000 0.0040000 -2.2452672 0.0000000 0.0000000 0.0000000 -1.9545676 3 O -2.2452672 0.0040000 0.0000000 -0.0040000 -2.2452672 0.0000000 0.0000000 0.0000000 -1.9545676 4 O -2.2452672 0.0040000 0.0000000 -0.0040000 -2.2452672 0.0000000 0.0000000 0.0000000 -1.9545676 5 O -2.2339237 0.0000000 0.0000000 0.0000000 -2.2339237 0.0000000 0.0000000 0.0000000 -2.0191613 6 O -2.2339237 0.0000000 0.0000000 0.0000000 -2.2339237 0.0000000 0.0000000 0.0000000 -2.0191613 7 O -2.1928731 0.0120073 -0.0844218 0.0120073 -2.2067379 0.1462229 -0.0543657 0.0941641 -2.5099234 8 O -2.1928731 -0.0120073 0.0844218 -0.0120073 -2.2067379 0.1462229 0.0543657 0.0941641 -2.5099234 9 O -2.2136703 0.0000000 -0.1688437 0.0000000 -2.1859407 0.0000000 -0.1087314 -0.0000000 -2.5099234 10 O -2.2136703 0.0000000 0.1688437 0.0000000 -2.1859407 0.0000000 0.1087314 0.0000000 -2.5099234 11 O -2.1928731 -0.0120073 -0.0844218 -0.0120073 -2.2067379 -0.1462229 -0.0543657 -0.0941641 -2.5099234 12 O -2.1928731 0.0120073 0.0844218 0.0120073 -2.2067379 -0.1462229 0.0543657 -0.0941641 -2.5099234 13 O -2.3025821 -0.0312293 -0.0880026 -0.0312293 -2.2665216 0.1524250 -0.0636465 0.1102390 -2.3880259 14 O -2.3025821 0.0312293 0.0880026 0.0312293 -2.2665216 0.1524250 0.0636465 0.1102390 -2.3880259 15 O -2.2484914 0.0000000 -0.1760052 0.0000000 -2.3206123 0.0000000 -0.1272930 -0.0000000 -2.3880259 16 O -2.2484914 0.0000000 0.1760052 0.0000000 -2.3206123 0.0000000 0.1272930 0.0000000 -2.3880259 17 O -2.3025821 0.0312293 -0.0880026 0.0312293 -2.2665216 -0.1524250 -0.0636465 -0.1102390 -2.3880259 18 O -2.3025821 -0.0312293 0.0880026 -0.0312293 -2.2665216 -0.1524250 0.0636465 -0.1102390 -2.3880259 19 Ga 2.8764435 0.0046221 0.0832885 0.0046221 2.8711064 -0.1442600 0.0440195 -0.0762440 3.4405894 20 Ga 2.8764435 -0.0046221 -0.0832885 -0.0046221 2.8711064 -0.1442600 -0.0440195 -0.0762440 3.4405894 21 Ga 2.8684379 -0.0000000 0.1665771 -0.0000000 2.8791121 0.0000000 0.0880390 0.0000000 3.4405894 22 Ga 2.8684379 -0.0000000 -0.1665771 -0.0000000 2.8791121 0.0000000 -0.0880390 -0.0000000 3.4405894 23 Ga 2.8764435 -0.0046221 0.0832885 -0.0046221 2.8711064 0.1442600 0.0440195 0.0762440 3.4405894 24 Ga 2.8764435 0.0046221 -0.0832885 0.0046221 2.8711064 0.1442600 -0.0440195 0.0762440 3.4405894 25 Y 3.8792874 0.1139439 0.0000000 -0.1139439 3.8792874 0.0000000 0.0000000 0.0000000 3.4163019 26 Y 3.8792874 0.1139439 0.0000000 -0.1139439 3.8792874 0.0000000 0.0000000 0.0000000 3.4163019 27 Y 3.8792874 -0.1139439 0.0000000 0.1139439 3.8792874 0.0000000 0.0000000 0.0000000 3.4163019 28 Y 3.8792874 -0.1139439 0.0000000 0.1139439 3.8792874 0.0000000 0.0000000 0.0000000 3.4163019 29 Y 3.7976304 -0.0000000 0.0000000 -0.0000000 3.7976304 0.0000000 0.0000000 0.0000000 3.4677723 30 Y 3.7976304 -0.0000000 0.0000000 -0.0000000 3.7976304 0.0000000 0.0000000 0.0000000 3.4677723 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000008 (yzy) -0.00000008 (yzy) -0.00000008 (yyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 4 ] 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: 0.58, Number of G-points: 325, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.948 ( -0.000 0.000 -0.000) 0.000 2.948 ( -0.000 -0.000 0.000) 0.000 3.197 ( 0.000 0.000 -0.000) 0.000 3.365 ( -0.000 -0.000 0.000) 0.000 3.365 ( 0.000 -0.000 -0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 0.000 0.000) 0.000 4.186 ( -0.000 0.000 0.000) 0.000 4.712 ( 0.000 0.000 -0.000) 0.000 5.181 ( -0.000 0.000 -0.000) 0.000 5.181 ( -0.000 0.000 -0.000) 0.000 5.204 ( -0.000 0.000 -0.000) 0.000 5.204 ( 0.000 -0.000 -0.000) 0.000 5.874 ( 0.000 -0.000 0.000) 0.000 5.904 ( -0.000 0.000 -0.000) 0.000 5.904 ( 0.000 0.000 -0.000) 0.000 5.967 ( -0.000 -0.000 0.000) 0.000 5.967 ( -0.000 -0.000 -0.000) 0.000 5.994 ( 0.000 -0.000 0.000) 0.000 6.759 ( -0.000 -0.000 0.000) 0.000 6.759 ( 0.000 -0.000 -0.000) 0.000 6.827 ( 0.000 0.000 0.000) 0.000 6.827 ( 0.000 0.000 0.000) 0.000 6.900 ( 0.000 0.000 0.000) 0.000 7.226 ( 0.000 0.000 0.000) 0.000 7.487 ( 0.000 0.000 0.000) 0.000 7.586 ( 0.000 0.000 0.000) 0.000 7.653 ( 0.000 -0.000 -0.000) 0.000 7.738 ( 0.000 0.000 0.000) 0.000 8.397 ( -0.000 -0.000 0.000) 0.000 8.397 ( -0.000 0.000 0.000) 0.000 8.410 ( -0.000 0.000 -0.000) 0.000 8.410 ( -0.000 0.000 -0.000) 0.000 8.962 ( 0.000 0.000 0.000) 0.000 8.967 ( 0.000 -0.000 0.000) 0.000 9.400 ( 0.000 0.000 0.000) 0.000 9.400 ( -0.000 0.000 -0.000) 0.000 9.562 ( 0.000 0.000 0.000) 0.000 9.562 ( 0.000 0.000 -0.000) 0.000 9.773 ( 0.000 0.000 -0.000) 0.000 9.926 ( 0.000 -0.000 -0.000) 0.000 9.926 ( 0.000 0.000 0.000) 0.000 10.311 ( 0.000 -0.000 -0.000) 0.000 10.311 ( -0.000 0.000 -0.000) 0.000 10.394 ( -0.000 0.000 0.000) 0.000 10.394 ( -0.000 0.000 0.000) 0.000 10.630 ( -0.000 0.000 0.000) 0.000 10.630 ( -0.000 0.000 0.000) 0.000 11.096 ( 0.000 0.000 0.000) 0.000 11.096 ( 0.000 0.000 0.000) 0.000 11.466 ( 0.000 0.000 0.000) 0.000 11.514 ( 0.000 -0.000 0.000) 0.000 11.720 ( 0.000 -0.000 0.000) 0.000 11.835 ( 0.000 -0.000 0.000) 0.000 11.835 ( -0.000 0.000 0.000) 0.000 11.947 ( -0.000 0.000 0.000) 0.000 11.947 ( -0.000 0.000 0.000) 0.000 12.106 ( -0.000 0.000 -0.000) 0.000 12.106 ( -0.000 0.000 -0.000) 0.000 12.735 ( 0.000 -0.000 0.000) 0.000 12.997 ( 0.000 0.000 0.000) 0.000 12.997 ( 0.000 -0.000 -0.000) 0.000 13.352 ( 0.000 0.000 -0.000) 0.000 13.489 ( -0.000 0.000 -0.000) 0.000 13.489 ( -0.000 0.000 0.000) 0.000 14.005 ( 0.000 0.000 0.000) 0.000 14.744 ( 0.000 -0.000 -0.000) 0.000 14.919 ( 0.000 -0.000 0.000) 0.000 14.919 ( 0.000 -0.000 0.000) 0.000 14.920 ( 0.000 0.000 0.000) 0.000 14.920 ( 0.000 -0.000 0.000) 0.000 15.220 ( 0.000 0.000 0.000) 0.000 15.502 ( 0.000 0.000 0.000) 0.000 15.697 ( 0.000 0.000 0.000) 0.000 17.395 ( 0.000 0.000 0.000) 0.000 17.441 ( 0.000 -0.000 0.000) 0.000 17.441 ( 0.000 0.000 0.000) 0.000 17.464 ( 0.000 -0.000 -0.000) 0.000 17.464 ( -0.000 0.000 0.000) 0.000 18.013 ( -0.000 0.000 -0.000) 0.000 18.013 ( 0.000 0.000 -0.000) 0.000 18.044 ( 0.000 0.000 -0.000) 0.000 18.044 ( 0.000 0.000 0.000) 0.000 19.192 ( 0.000 0.000 -0.000) 0.000 19.604 ( 0.000 0.000 -0.000) 0.000 20.845 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 30.117 17.388 0.000) 34.776 0.809 ( 36.225 20.915 0.000) 41.829 1.225 ( 54.746 31.607 0.000) 63.215 3.016 ( 5.521 3.187 0.000) 6.375 3.018 ( 6.329 3.654 0.000) 7.309 3.220 ( 2.078 1.200 0.000) 2.399 3.385 ( 2.546 1.470 0.000) 2.940 3.409 ( 4.009 2.315 0.000) 4.629 3.629 ( 1.635 0.944 0.000) 1.888 3.882 ( 9.773 5.642 0.000) 11.285 4.216 ( 2.649 1.529 0.000) 3.059 4.299 ( 7.981 4.608 0.000) 9.216 4.725 ( 2.128 1.229 0.000) 2.457 4.979 ( -14.455 -8.346 0.000) 16.692 4.989 ( -14.197 -8.197 0.000) 16.393 5.153 ( -6.426 -3.710 0.000) 7.420 5.155 ( -6.689 -3.862 0.000) 7.724 5.752 ( -8.462 -4.885 0.000) 9.771 5.868 ( -3.097 -1.788 0.000) 3.576 5.883 ( -6.688 -3.861 0.000) 7.722 5.995 ( 1.846 1.066 0.000) 2.132 6.002 ( 6.308 3.642 0.000) 7.284 6.076 ( 6.342 3.662 0.000) 7.323 6.429 ( -19.368 -11.182 0.000) 22.364 6.505 ( -12.866 -7.428 0.000) 14.856 6.924 ( 1.009 0.583 0.000) 1.165 7.019 ( 6.808 3.930 0.000) 7.861 7.079 ( 11.311 6.531 0.000) 13.061 7.214 ( -1.059 -0.612 0.000) 1.223 7.500 ( 0.558 0.322 0.000) 0.644 7.575 ( -9.768 -5.639 0.000) 11.279 7.623 ( 3.720 2.148 0.000) 4.296 7.704 ( -0.980 -0.566 0.000) 1.132 7.974 ( -20.682 -11.941 0.000) 23.881 8.197 ( 0.139 0.080 0.000) 0.160 8.661 ( 5.923 3.419 0.000) 6.839 8.793 ( 14.609 8.434 0.000) 16.869 8.980 ( 1.028 0.594 0.000) 1.187 9.006 ( 4.509 2.603 0.000) 5.206 9.317 ( -5.723 -3.304 0.000) 6.609 9.390 ( 0.246 0.142 0.000) 0.284 9.573 ( 0.050 0.029 0.000) 0.058 9.611 ( 3.734 2.156 0.000) 4.312 9.714 ( -4.854 -2.802 0.000) 5.605 9.902 ( -2.655 -1.533 0.000) 3.066 10.149 ( -14.354 -8.287 0.000) 16.575 10.232 ( -8.396 -4.848 0.000) 9.695 10.314 ( -0.285 -0.165 0.000) 0.329 10.420 ( 3.771 2.177 0.000) 4.355 10.432 ( -13.548 -7.822 0.000) 15.644 10.714 ( 6.445 3.721 0.000) 7.443 11.032 ( -5.239 -3.025 0.000) 6.049 11.065 ( -2.161 -1.248 0.000) 2.496 11.559 ( -8.704 -5.025 0.000) 10.051 11.682 ( 9.969 5.756 0.000) 11.511 11.738 ( 11.452 6.612 0.000) 13.224 11.825 ( 2.179 1.258 0.000) 2.516 11.893 ( 8.433 4.869 0.000) 9.738 11.913 ( -2.572 -1.485 0.000) 2.970 11.959 ( 5.695 3.288 0.000) 6.576 12.057 ( -0.357 -0.206 0.000) 0.412 12.115 ( 1.423 0.822 0.000) 1.644 12.703 ( -2.724 -1.573 0.000) 3.145 12.931 ( -5.750 -3.320 0.000) 6.640 13.011 ( 1.289 0.744 0.000) 1.488 13.367 ( 1.184 0.684 0.000) 1.368 13.434 ( -3.893 -2.248 0.000) 4.496 13.509 ( 1.752 1.012 0.000) 2.024 14.183 ( 13.972 8.067 0.000) 16.133 14.647 ( -7.081 -4.088 0.000) 8.176 14.760 ( -10.797 -6.233 0.000) 12.467 14.848 ( -5.654 -3.264 0.000) 6.529 14.878 ( -4.057 -2.342 0.000) 4.685 15.004 ( 5.744 3.316 0.000) 6.632 15.352 ( 8.527 4.923 0.000) 9.846 15.499 ( -0.460 -0.266 0.000) 0.531 15.695 ( -0.154 -0.089 0.000) 0.178 17.124 ( -4.356 -2.515 0.000) 5.030 17.406 ( 0.708 0.409 0.000) 0.818 17.440 ( 1.285 0.742 0.000) 1.484 17.468 ( 0.337 0.194 0.000) 0.389 17.565 ( 7.557 4.363 0.000) 8.726 17.918 ( -1.028 -0.593 0.000) 1.187 18.005 ( 0.049 0.028 0.000) 0.056 18.020 ( 1.127 0.651 0.000) 1.301 18.075 ( 2.047 1.182 0.000) 2.364 18.095 ( 3.788 2.187 0.000) 4.374 19.172 ( -1.852 -1.069 0.000) 2.139 19.560 ( -3.981 -2.299 0.000) 4.597 20.744 ( -8.932 -5.157 0.000) 10.314 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 29.837 17.227 0.000) 34.453 1.582 ( 33.490 19.335 0.000) 38.671 2.406 ( 51.794 29.903 0.000) 59.806 3.158 ( 6.949 4.012 0.000) 8.024 3.220 ( 11.665 6.735 0.000) 13.470 3.287 ( 3.877 2.238 0.000) 4.476 3.491 ( 6.676 3.854 0.000) 7.709 3.534 ( 6.832 3.944 0.000) 7.888 3.682 ( 3.368 1.945 0.000) 3.889 4.135 ( 11.863 6.849 0.000) 13.698 4.302 ( 5.033 2.906 0.000) 5.811 4.416 ( 0.477 0.275 0.000) 0.551 4.600 ( -18.890 -10.906 0.000) 21.812 4.610 ( -19.002 -10.971 0.000) 21.942 4.878 ( 5.916 3.416 0.000) 6.831 4.939 ( -11.952 -6.901 0.000) 13.801 4.980 ( -1.299 -0.750 0.000) 1.500 5.512 ( -13.086 -7.555 0.000) 15.111 5.669 ( -12.077 -6.973 0.000) 13.945 5.758 ( -7.320 -4.226 0.000) 8.453 5.957 ( -22.120 -12.771 0.000) 25.541 6.039 ( 1.682 0.971 0.000) 1.942 6.158 ( 0.278 0.161 0.000) 0.322 6.209 ( -7.487 -4.323 0.000) 8.645 6.290 ( 13.550 7.823 0.000) 15.646 6.870 ( -7.338 -4.237 0.000) 8.474 7.075 ( -0.953 -0.550 0.000) 1.100 7.202 ( -1.769 -1.021 0.000) 2.043 7.229 ( -0.478 -0.276 0.000) 0.552 7.312 ( -9.045 -5.222 0.000) 10.444 7.425 ( -8.010 -4.625 0.000) 9.249 7.607 ( -8.471 -4.891 0.000) 9.782 7.728 ( 2.154 1.244 0.000) 2.488 7.792 ( 11.190 6.461 0.000) 12.922 8.331 ( 9.323 5.383 0.000) 10.766 8.679 ( -3.552 -2.051 0.000) 4.101 8.953 ( -3.665 -2.116 0.000) 4.232 8.991 ( 6.589 3.804 0.000) 7.608 9.174 ( 7.294 4.211 0.000) 8.422 9.234 ( -0.855 -0.494 0.000) 0.987 9.433 ( 3.177 1.834 0.000) 3.669 9.548 ( -2.364 -1.365 0.000) 2.730 9.590 ( -5.718 -3.301 0.000) 6.603 9.735 ( 8.099 4.676 0.000) 9.352 9.778 ( -8.130 -4.694 0.000) 9.387 9.852 ( -12.325 -7.116 0.000) 14.232 10.065 ( -5.194 -2.999 0.000) 5.997 10.154 ( -10.904 -6.295 0.000) 12.590 10.303 ( -0.853 -0.493 0.000) 0.985 10.571 ( 9.637 5.564 0.000) 11.128 10.840 ( 2.945 1.700 0.000) 3.400 10.892 ( -6.945 -4.010 0.000) 8.019 11.063 ( 4.172 2.408 0.000) 4.817 11.345 ( -10.285 -5.938 0.000) 11.876 11.681 ( -4.698 -2.712 0.000) 5.424 11.784 ( -4.909 -2.834 0.000) 5.669 11.851 ( -4.098 -2.366 0.000) 4.732 11.874 ( 0.537 0.310 0.000) 0.620 11.971 ( 1.338 0.773 0.000) 1.545 12.071 ( 1.935 1.117 0.000) 2.234 12.252 ( 11.878 6.858 0.000) 13.715 12.427 ( 24.690 14.255 0.000) 28.510 12.626 ( -3.916 -2.261 0.000) 4.522 12.757 ( -9.580 -5.531 0.000) 11.062 13.054 ( 2.756 1.591 0.000) 3.183 13.354 ( -2.773 -1.601 0.000) 3.202 13.395 ( 1.163 0.671 0.000) 1.343 13.562 ( 2.855 1.649 0.000) 3.297 14.461 ( -9.512 -5.492 0.000) 10.983 14.509 ( 11.761 6.790 0.000) 13.581 14.510 ( -11.432 -6.600 0.000) 13.201 14.687 ( -8.513 -4.915 0.000) 9.830 14.769 ( -3.501 -2.021 0.000) 4.042 15.120 ( 3.967 2.290 0.000) 4.580 15.475 ( -1.727 -0.997 0.000) 1.994 15.548 ( 9.384 5.418 0.000) 10.836 15.688 ( -0.467 -0.269 0.000) 0.539 16.997 ( -6.957 -4.016 0.000) 8.033 17.414 ( -0.047 -0.027 0.000) 0.055 17.474 ( 0.114 0.066 0.000) 0.132 17.492 ( 3.082 1.779 0.000) 3.559 17.781 ( 11.486 6.631 0.000) 13.262 17.890 ( -1.290 -0.745 0.000) 1.490 18.033 ( 2.735 1.579 0.000) 3.158 18.068 ( 3.124 1.804 0.000) 3.608 18.125 ( 2.559 1.478 0.000) 2.955 18.202 ( 5.780 3.337 0.000) 6.674 19.110 ( -3.806 -2.197 0.000) 4.395 19.433 ( -7.396 -4.270 0.000) 8.540 20.467 ( -15.616 -9.016 0.000) 18.032 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 29.029 16.760 0.000) 33.520 2.276 ( 29.148 16.828 0.000) 33.657 3.319 ( 7.356 4.247 0.000) 8.494 3.385 ( 4.874 2.814 0.000) 5.628 3.429 ( 28.734 16.589 0.000) 33.179 3.545 ( 23.358 13.486 0.000) 26.971 3.650 ( 7.133 4.118 0.000) 8.236 3.656 ( 5.884 3.397 0.000) 6.795 3.843 ( 14.058 8.116 0.000) 16.232 4.165 ( -19.596 -11.314 0.000) 22.627 4.189 ( -18.011 -10.399 0.000) 20.797 4.363 ( -3.759 -2.170 0.000) 4.341 4.364 ( 8.142 4.701 0.000) 9.401 4.435 ( 6.075 3.507 0.000) 7.015 4.670 ( -11.095 -6.406 0.000) 12.812 4.684 ( -11.132 -6.427 0.000) 12.854 5.197 ( -14.605 -8.432 0.000) 16.864 5.314 ( 11.167 6.447 0.000) 12.894 5.380 ( -13.304 -7.681 0.000) 15.362 5.485 ( -19.088 -11.021 0.000) 22.041 5.568 ( -3.886 -2.244 0.000) 4.487 5.799 ( -19.542 -11.283 0.000) 22.565 6.077 ( 1.804 1.042 0.000) 2.084 6.363 ( 8.066 4.657 0.000) 9.314 6.603 ( -16.395 -9.466 0.000) 18.931 6.664 ( 18.871 10.895 0.000) 21.790 7.001 ( -12.660 -7.309 0.000) 14.618 7.018 ( -4.879 -2.817 0.000) 5.633 7.093 ( -2.647 -1.528 0.000) 3.056 7.233 ( -3.043 -1.757 0.000) 3.514 7.361 ( -0.989 -0.571 0.000) 1.142 7.525 ( -0.685 -0.395 0.000) 0.790 7.766 ( 0.794 0.458 0.000) 0.917 8.064 ( 12.211 7.050 0.000) 14.100 8.532 ( -9.277 -5.356 0.000) 10.712 8.538 ( 8.498 4.906 0.000) 9.813 8.892 ( -0.515 -0.298 0.000) 0.595 9.176 ( 9.701 5.601 0.000) 11.202 9.249 ( 1.346 0.777 0.000) 1.554 9.290 ( 4.816 2.781 0.000) 5.561 9.454 ( -6.068 -3.503 0.000) 7.007 9.478 ( -5.002 -2.888 0.000) 5.776 9.508 ( 4.006 2.313 0.000) 4.626 9.599 ( -7.497 -4.329 0.000) 8.657 9.623 ( -7.255 -4.189 0.000) 8.377 9.916 ( 5.302 3.061 0.000) 6.122 9.928 ( -7.722 -4.458 0.000) 8.916 10.004 ( -3.112 -1.797 0.000) 3.593 10.287 ( 0.897 0.518 0.000) 1.035 10.746 ( -5.901 -3.407 0.000) 6.813 10.753 ( -1.716 -0.990 0.000) 1.981 10.886 ( 8.455 4.881 0.000) 9.762 11.139 ( -3.869 -2.234 0.000) 4.467 11.268 ( 10.432 6.023 0.000) 12.045 11.550 ( -6.557 -3.785 0.000) 7.571 11.650 ( -6.938 -4.005 0.000) 8.011 11.723 ( -6.772 -3.910 0.000) 7.820 11.863 ( -0.966 -0.558 0.000) 1.115 11.956 ( -1.691 -0.976 0.000) 1.952 12.124 ( 2.116 1.222 0.000) 2.443 12.524 ( -10.190 -5.883 0.000) 11.766 12.526 ( 11.212 6.473 0.000) 12.946 12.543 ( -4.264 -2.462 0.000) 4.924 12.867 ( 11.073 6.393 0.000) 12.786 13.177 ( 11.413 6.589 0.000) 13.178 13.342 ( 2.291 1.323 0.000) 2.645 13.411 ( 0.163 0.094 0.000) 0.188 13.631 ( 3.427 1.978 0.000) 3.957 14.234 ( -11.001 -6.351 0.000) 12.702 14.274 ( -9.328 -5.385 0.000) 10.771 14.458 ( -10.238 -5.911 0.000) 11.821 14.494 ( -9.543 -5.509 0.000) 11.019 14.921 ( 11.550 6.669 0.000) 13.337 15.157 ( -0.599 -0.346 0.000) 0.691 15.428 ( -2.372 -1.370 0.000) 2.739 15.678 ( -0.426 -0.246 0.000) 0.492 15.778 ( 11.389 6.575 0.000) 13.151 16.822 ( -8.856 -5.113 0.000) 10.226 17.406 ( -0.557 -0.322 0.000) 0.643 17.471 ( -0.438 -0.253 0.000) 0.505 17.562 ( 2.943 1.699 0.000) 3.398 17.867 ( -0.768 -0.444 0.000) 0.887 18.021 ( 8.763 5.059 0.000) 10.118 18.111 ( 2.925 1.688 0.000) 3.377 18.147 ( 3.676 2.122 0.000) 4.244 18.237 ( 9.946 5.742 0.000) 11.484 18.345 ( 7.133 4.118 0.000) 8.237 19.004 ( -5.715 -3.300 0.000) 6.600 19.249 ( -8.660 -5.000 0.000) 9.999 20.077 ( -19.184 -11.076 0.000) 22.152 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( 27.147 15.673 0.000) 31.346 2.855 ( 22.894 13.218 0.000) 26.435 3.447 ( 2.675 1.545 0.000) 3.089 3.490 ( 3.843 2.219 0.000) 4.438 3.545 ( -6.014 -3.472 0.000) 6.944 3.704 ( -15.587 -8.999 0.000) 17.998 3.781 ( 2.605 1.504 0.000) 3.008 3.824 ( 2.973 1.717 0.000) 3.433 3.884 ( -2.248 -1.298 0.000) 2.596 4.044 ( 12.081 6.975 0.000) 13.949 4.224 ( 0.817 0.472 0.000) 0.943 4.382 ( -6.933 -4.003 0.000) 8.006 4.469 ( -5.031 -2.905 0.000) 5.809 4.529 ( 2.864 1.654 0.000) 3.307 4.600 ( 33.473 19.326 0.000) 38.652 4.638 ( 8.686 5.015 0.000) 10.030 4.918 ( -9.363 -5.406 0.000) 10.812 5.086 ( -16.626 -9.599 0.000) 19.198 5.124 ( -8.935 -5.158 0.000) 10.317 5.146 ( -10.790 -6.230 0.000) 12.460 5.351 ( -20.165 -11.642 0.000) 23.284 5.852 ( 12.019 6.939 0.000) 13.879 6.097 ( -14.147 -8.168 0.000) 16.336 6.222 ( -0.160 -0.092 0.000) 0.185 6.495 ( 2.831 1.634 0.000) 3.269 6.803 ( -3.057 -1.765 0.000) 3.530 6.867 ( -10.211 -5.895 0.000) 11.790 7.021 ( 7.659 4.422 0.000) 8.844 7.080 ( 0.687 0.397 0.000) 0.794 7.153 ( -2.986 -1.724 0.000) 3.448 7.400 ( 7.548 4.358 0.000) 8.716 7.554 ( 3.645 2.104 0.000) 4.208 7.759 ( -1.131 -0.653 0.000) 1.306 8.225 ( -7.336 -4.235 0.000) 8.470 8.353 ( 2.395 1.383 0.000) 2.766 8.686 ( 4.726 2.728 0.000) 5.457 8.941 ( 4.524 2.612 0.000) 5.224 9.255 ( -3.747 -2.163 0.000) 4.327 9.299 ( -4.722 -2.727 0.000) 5.453 9.311 ( 3.056 1.764 0.000) 3.528 9.365 ( -4.461 -2.576 0.000) 5.151 9.464 ( 8.097 4.675 0.000) 9.350 9.473 ( -3.588 -2.071 0.000) 4.143 9.540 ( -1.075 -0.621 0.000) 1.241 9.656 ( 10.424 6.018 0.000) 12.037 9.791 ( -4.580 -2.644 0.000) 5.289 9.905 ( -4.163 -2.403 0.000) 4.807 9.941 ( -2.578 -1.489 0.000) 2.977 10.366 ( 2.641 1.525 0.000) 3.049 10.542 ( -11.134 -6.428 0.000) 12.856 10.645 ( -3.050 -1.761 0.000) 3.522 11.101 ( 5.754 3.322 0.000) 6.644 11.175 ( 6.905 3.987 0.000) 7.973 11.418 ( -4.811 -2.778 0.000) 5.556 11.488 ( -5.527 -3.191 0.000) 6.382 11.532 ( 8.968 5.178 0.000) 10.355 11.595 ( -2.200 -1.270 0.000) 2.541 11.841 ( -0.841 -0.485 0.000) 0.971 11.919 ( -1.413 -0.816 0.000) 1.631 12.104 ( -6.092 -3.517 0.000) 7.035 12.337 ( -3.984 -2.300 0.000) 4.600 12.473 ( -2.482 -1.433 0.000) 2.866 12.721 ( 6.280 3.626 0.000) 7.252 12.938 ( -0.581 -0.336 0.000) 0.671 13.404 ( -0.598 -0.345 0.000) 0.691 13.418 ( 5.579 3.221 0.000) 6.442 13.556 ( 17.327 10.004 0.000) 20.007 13.713 ( 3.940 2.275 0.000) 4.550 14.001 ( -9.293 -5.365 0.000) 10.731 14.106 ( -5.653 -3.264 0.000) 6.528 14.212 ( -11.872 -6.854 0.000) 13.708 14.272 ( -9.536 -5.506 0.000) 11.011 15.117 ( -2.217 -1.280 0.000) 2.559 15.130 ( 6.897 3.982 0.000) 7.964 15.378 ( -2.078 -1.200 0.000) 2.399 15.672 ( -0.123 -0.071 0.000) 0.142 16.037 ( 11.593 6.693 0.000) 13.386 16.612 ( -9.825 -5.672 0.000) 11.344 17.395 ( -0.388 -0.224 0.000) 0.448 17.458 ( -0.554 -0.320 0.000) 0.640 17.614 ( 1.689 0.975 0.000) 1.950 17.856 ( -0.224 -0.129 0.000) 0.259 18.141 ( 1.163 0.671 0.000) 1.343 18.183 ( 5.433 3.137 0.000) 6.274 18.217 ( 2.382 1.375 0.000) 2.750 18.513 ( 7.916 4.570 0.000) 9.141 18.516 ( 12.057 6.961 0.000) 13.923 18.860 ( -7.211 -4.163 0.000) 8.327 19.098 ( -2.901 -1.675 0.000) 3.350 19.643 ( -19.564 -11.295 0.000) 22.590 ======================= Grid point 5 (6/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.146 ( -0.000 -0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.220 ( -0.000 -0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.067 ( -0.000 -0.000 0.000) 0.000 4.252 ( 0.000 0.000 0.000) 0.000 4.281 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.587 ( -0.000 -0.000 0.000) 0.000 4.635 ( 0.000 0.000 0.000) 0.000 4.810 ( -0.000 -0.000 0.000) 0.000 4.870 ( -0.000 -0.000 0.000) 0.000 4.991 ( 0.000 0.000 0.000) 0.000 5.023 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.475 ( 0.000 0.000 0.000) 0.000 5.984 ( -0.000 -0.000 0.000) 0.000 6.509 ( 0.000 0.000 0.000) 0.000 6.533 ( -0.000 -0.000 0.000) 0.000 6.558 ( 0.000 0.000 0.000) 0.000 6.795 ( 0.000 0.000 0.000) 0.000 7.062 ( 0.000 0.000 0.000) 0.000 7.097 ( 0.000 0.000 0.000) 0.000 7.120 ( 0.000 0.000 0.000) 0.000 7.502 ( 0.000 0.000 0.000) 0.000 7.728 ( 0.000 0.000 0.000) 0.000 7.741 ( 0.000 0.000 0.000) 0.000 7.991 ( 0.000 0.000 0.000) 0.000 8.435 ( 0.000 0.000 0.000) 0.000 8.739 ( 0.000 0.000 0.000) 0.000 9.036 ( 0.000 0.000 0.000) 0.000 9.131 ( -0.000 -0.000 0.000) 0.000 9.273 ( 0.000 0.000 0.000) 0.000 9.315 ( 0.000 0.000 0.000) 0.000 9.347 ( 0.000 0.000 0.000) 0.000 9.434 ( 0.000 0.000 0.000) 0.000 9.537 ( 0.000 0.000 0.000) 0.000 9.561 ( 0.000 0.000 0.000) 0.000 9.735 ( 0.000 0.000 0.000) 0.000 9.791 ( 0.000 0.000 0.000) 0.000 9.906 ( 0.000 0.000 0.000) 0.000 9.909 ( 0.000 0.000 0.000) 0.000 10.251 ( -0.000 -0.000 0.000) 0.000 10.492 ( 0.000 0.000 0.000) 0.000 10.612 ( 0.000 0.000 0.000) 0.000 11.166 ( -0.000 -0.000 0.000) 0.000 11.269 ( 0.000 0.000 0.000) 0.000 11.361 ( 0.000 0.000 0.000) 0.000 11.409 ( 0.000 0.000 0.000) 0.000 11.521 ( 0.000 0.000 0.000) 0.000 11.768 ( 0.000 0.000 0.000) 0.000 11.831 ( 0.000 0.000 0.000) 0.000 11.902 ( 0.000 0.000 0.000) 0.000 11.935 ( -0.000 -0.000 0.000) 0.000 12.317 ( 0.000 0.000 0.000) 0.000 12.442 ( 0.000 0.000 0.000) 0.000 12.795 ( 0.000 0.000 0.000) 0.000 12.922 ( 0.000 0.000 0.000) 0.000 13.395 ( 0.000 0.000 0.000) 0.000 13.494 ( 0.000 0.000 0.000) 0.000 13.788 ( 0.000 0.000 0.000) 0.000 13.864 ( -0.000 -0.000 0.000) 0.000 13.897 ( -0.000 -0.000 0.000) 0.000 13.939 ( 0.000 0.000 0.000) 0.000 14.040 ( 0.000 0.000 0.000) 0.000 14.148 ( 0.000 0.000 0.000) 0.000 15.088 ( 0.000 0.000 0.000) 0.000 15.212 ( 0.000 0.000 0.000) 0.000 15.348 ( 0.000 0.000 0.000) 0.000 15.671 ( 0.000 0.000 0.000) 0.000 16.220 ( -0.000 -0.000 0.000) 0.000 16.450 ( 0.000 0.000 0.000) 0.000 17.391 ( 0.000 0.000 0.000) 0.000 17.451 ( 0.000 0.000 0.000) 0.000 17.633 ( 0.000 0.000 0.000) 0.000 17.854 ( 0.000 0.000 0.000) 0.000 18.151 ( 0.000 0.000 0.000) 0.000 18.244 ( 0.000 0.000 0.000) 0.000 18.256 ( 0.000 0.000 0.000) 0.000 18.649 ( 0.000 0.000 0.000) 0.000 18.679 ( -0.000 -0.000 0.000) 0.000 18.702 ( 0.000 0.000 0.000) 0.000 19.190 ( -0.000 -0.000 0.000) 0.000 19.291 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/42) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 16.562 28.686 0.000) 33.124 1.381 ( 19.843 34.370 0.000) 39.686 2.106 ( 30.962 53.627 0.000) 61.923 3.124 ( 4.140 7.171 0.000) 8.280 3.144 ( 5.377 9.314 0.000) 10.755 3.265 ( 2.006 3.475 0.000) 4.013 3.464 ( 3.992 6.914 0.000) 7.984 3.488 ( 3.396 5.882 0.000) 6.792 3.664 ( 1.534 2.658 0.000) 3.069 4.065 ( 7.064 12.235 0.000) 14.128 4.267 ( 2.227 3.857 0.000) 4.453 4.407 ( 1.935 3.352 0.000) 3.870 4.676 ( -11.051 -19.141 0.000) 22.102 4.779 ( -9.556 -16.552 0.000) 19.113 4.821 ( 5.543 9.601 0.000) 11.087 4.939 ( -6.278 -10.873 0.000) 12.556 5.064 ( -5.308 -9.193 0.000) 10.615 5.601 ( -6.252 -10.829 0.000) 12.504 5.685 ( -7.100 -12.298 0.000) 14.201 5.890 ( -1.781 -3.086 0.000) 3.563 5.951 ( -0.874 -1.513 0.000) 1.747 6.124 ( 0.011 0.019 0.000) 0.022 6.186 ( -3.691 -6.392 0.000) 7.381 6.186 ( -10.660 -18.464 0.000) 21.320 6.222 ( 4.429 7.671 0.000) 8.858 6.918 ( -1.250 -2.166 0.000) 2.501 7.076 ( -2.400 -4.157 0.000) 4.800 7.201 ( 3.533 6.119 0.000) 7.066 7.209 ( -0.048 -0.084 0.000) 0.097 7.424 ( -7.101 -12.299 0.000) 14.202 7.444 ( -5.986 -10.369 0.000) 11.973 7.595 ( 2.141 3.708 0.000) 4.282 7.686 ( 2.754 4.769 0.000) 5.507 7.966 ( -1.148 -1.989 0.000) 2.296 8.086 ( 1.510 2.616 0.000) 3.020 8.828 ( 1.616 2.799 0.000) 3.231 8.894 ( 3.612 6.256 0.000) 7.223 9.000 ( 0.467 0.809 0.000) 0.934 9.074 ( 2.318 4.015 0.000) 4.637 9.283 ( -0.129 -0.223 0.000) 0.258 9.360 ( -0.457 -0.791 0.000) 0.913 9.608 ( -1.364 -2.362 0.000) 2.727 9.635 ( 1.362 2.358 0.000) 2.723 9.642 ( -0.329 -0.570 0.000) 0.658 9.869 ( -1.798 -3.114 0.000) 3.596 9.916 ( -7.460 -12.921 0.000) 14.919 10.063 ( -5.735 -9.933 0.000) 11.470 10.145 ( -6.120 -10.601 0.000) 12.241 10.369 ( 0.257 0.445 0.000) 0.513 10.606 ( 4.956 8.584 0.000) 9.912 10.772 ( 3.120 5.404 0.000) 6.240 10.913 ( -3.306 -5.726 0.000) 6.611 11.054 ( -0.781 -1.352 0.000) 1.561 11.387 ( -6.736 -11.666 0.000) 13.471 11.723 ( -1.230 -2.130 0.000) 2.459 11.780 ( -2.297 -3.979 0.000) 4.595 11.867 ( -0.010 -0.018 0.000) 0.020 11.881 ( -1.992 -3.450 0.000) 3.983 12.026 ( 1.992 3.450 0.000) 3.984 12.045 ( 1.612 2.793 0.000) 3.225 12.207 ( 10.044 17.397 0.000) 20.088 12.231 ( 10.236 17.728 0.000) 20.471 12.650 ( -2.098 -3.634 0.000) 4.196 12.809 ( -5.082 -8.803 0.000) 10.165 13.045 ( 1.588 2.750 0.000) 3.176 13.348 ( -2.440 -4.227 0.000) 4.881 13.400 ( 0.662 1.147 0.000) 1.325 13.552 ( 1.652 2.862 0.000) 3.304 14.426 ( 8.092 14.017 0.000) 16.185 14.519 ( -4.665 -8.080 0.000) 9.330 14.579 ( -6.574 -11.386 0.000) 13.147 14.739 ( -4.749 -8.225 0.000) 9.497 14.776 ( -3.578 -6.198 0.000) 7.157 15.125 ( 4.461 7.727 0.000) 8.923 15.454 ( 1.109 1.921 0.000) 2.218 15.508 ( 2.197 3.806 0.000) 4.395 15.691 ( -0.239 -0.414 0.000) 0.478 17.035 ( -3.793 -6.570 0.000) 7.586 17.416 ( 0.179 0.309 0.000) 0.357 17.423 ( 0.055 0.095 0.000) 0.109 17.564 ( 2.614 4.528 0.000) 5.228 17.672 ( 4.949 8.572 0.000) 9.898 17.898 ( -0.647 -1.120 0.000) 1.293 18.022 ( 0.888 1.538 0.000) 1.775 18.043 ( 1.676 2.902 0.000) 3.351 18.136 ( 2.203 3.816 0.000) 4.407 18.150 ( 2.410 4.175 0.000) 4.821 19.131 ( -1.903 -3.296 0.000) 3.805 19.477 ( -3.641 -6.306 0.000) 7.282 20.555 ( -8.153 -14.121 0.000) 16.306 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 23.014 21.957 0.000) 31.808 2.041 ( 23.342 26.923 0.000) 35.633 3.143 ( 35.020 43.801 0.000) 56.080 3.272 ( 5.293 7.642 0.000) 9.296 3.342 ( 5.059 4.516 0.000) 6.782 3.375 ( 9.587 8.059 0.000) 12.524 3.611 ( 4.546 4.944 0.000) 6.716 3.630 ( 4.965 8.736 0.000) 10.048 3.747 ( 5.681 5.173 0.000) 7.683 4.285 ( -11.336 -14.871 0.000) 18.699 4.299 ( 4.493 5.713 0.000) 7.268 4.331 ( -3.380 -5.879 0.000) 6.782 4.392 ( -2.832 -3.195 0.000) 4.269 4.426 ( -8.094 -5.102 0.000) 9.568 4.686 ( -5.757 -12.426 0.000) 13.695 4.832 ( -10.901 -9.095 0.000) 14.197 5.170 ( 12.364 12.787 0.000) 17.787 5.347 ( -11.575 -7.828 0.000) 13.974 5.431 ( -5.612 -13.461 0.000) 14.584 5.701 ( -20.143 -12.893 0.000) 23.916 5.731 ( -13.746 -2.411 0.000) 13.956 5.866 ( -8.395 -22.010 0.000) 23.556 5.954 ( 5.532 -9.022 0.000) 10.583 6.341 ( 6.146 11.249 0.000) 12.818 6.512 ( 12.899 14.290 0.000) 19.250 6.781 ( -12.159 -4.280 0.000) 12.890 6.954 ( 0.543 -12.363 0.000) 12.375 7.108 ( -6.636 -6.694 0.000) 9.426 7.171 ( -7.801 -5.511 0.000) 9.551 7.248 ( -4.065 -1.636 0.000) 4.382 7.356 ( 3.219 -2.710 0.000) 4.208 7.633 ( -7.229 9.762 0.000) 12.147 7.847 ( 4.530 3.912 0.000) 5.985 7.928 ( 2.518 8.693 0.000) 9.050 8.259 ( 13.965 -5.606 0.000) 15.048 8.784 ( -9.368 6.453 0.000) 11.376 8.924 ( -2.457 -0.434 0.000) 2.495 9.064 ( 6.334 3.687 0.000) 7.329 9.168 ( 7.451 -3.453 0.000) 8.212 9.281 ( -2.197 4.139 0.000) 4.686 9.394 ( 5.432 -3.555 0.000) 6.492 9.503 ( -4.286 -4.732 0.000) 6.385 9.611 ( -5.229 4.606 0.000) 6.969 9.688 ( -8.106 -5.499 0.000) 9.795 9.732 ( -3.712 -2.576 0.000) 4.518 9.772 ( 2.411 -3.667 0.000) 4.389 9.954 ( -0.117 -6.937 0.000) 6.938 10.008 ( 0.592 -1.832 0.000) 1.926 10.340 ( -3.957 0.187 0.000) 3.961 10.751 ( -2.913 -3.835 0.000) 4.816 10.784 ( 3.833 10.687 0.000) 11.354 10.935 ( -3.047 5.323 0.000) 6.133 11.090 ( 9.079 0.942 0.000) 9.128 11.162 ( -3.327 -10.982 0.000) 11.475 11.621 ( -6.321 -4.117 0.000) 7.543 11.683 ( -3.207 -6.851 0.000) 7.565 11.782 ( -5.292 -4.362 0.000) 6.858 11.849 ( 0.252 -2.905 0.000) 2.916 12.012 ( -3.862 0.826 0.000) 3.949 12.094 ( 2.876 1.511 0.000) 3.249 12.489 ( 3.598 11.207 0.000) 11.770 12.575 ( -2.986 -2.878 0.000) 4.147 12.608 ( -2.207 -0.148 0.000) 2.212 12.714 ( 16.166 11.020 0.000) 19.565 13.112 ( 2.578 4.136 0.000) 4.874 13.278 ( 0.810 -5.093 0.000) 5.157 13.427 ( 0.405 1.830 0.000) 1.874 13.612 ( 2.074 3.160 0.000) 3.780 14.318 ( -7.757 -8.969 0.000) 11.859 14.356 ( -8.081 -8.779 0.000) 11.932 14.518 ( -5.702 -8.221 0.000) 10.005 14.555 ( -7.013 -8.972 0.000) 11.388 14.819 ( 9.221 9.583 0.000) 13.299 15.245 ( -1.583 9.799 0.000) 9.926 15.436 ( -0.471 -2.710 0.000) 2.751 15.643 ( 8.554 3.701 0.000) 9.321 15.681 ( -0.273 -0.377 0.000) 0.466 16.880 ( -6.205 -8.100 0.000) 10.203 17.411 ( -0.560 -0.234 0.000) 0.607 17.437 ( 1.619 -1.129 0.000) 1.974 17.614 ( -1.893 5.785 0.000) 6.087 17.857 ( 3.918 2.244 0.000) 4.515 17.914 ( 6.619 3.734 0.000) 7.600 18.072 ( 2.656 2.471 0.000) 3.628 18.141 ( 4.838 6.686 0.000) 8.253 18.197 ( 0.838 5.393 0.000) 5.457 18.266 ( 6.503 3.299 0.000) 7.292 19.046 ( -3.832 -4.521 0.000) 5.927 19.326 ( -6.695 -6.665 0.000) 9.447 20.224 ( -13.818 -15.957 0.000) 21.109 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 25.701 16.661 0.000) 30.628 2.643 ( 21.352 20.485 0.000) 29.590 3.427 ( 3.896 6.378 0.000) 7.474 3.454 ( 4.444 4.586 0.000) 6.386 3.562 ( 3.819 1.531 0.000) 4.115 3.692 ( 4.157 3.401 0.000) 5.371 3.783 ( 3.994 8.347 0.000) 9.253 3.891 ( -8.262 -9.012 0.000) 12.226 3.915 ( 5.138 5.033 0.000) 7.192 3.958 ( -11.789 -13.415 0.000) 17.859 4.133 ( 20.452 16.912 0.000) 26.539 4.352 ( 9.655 8.813 0.000) 13.072 4.409 ( -1.637 -4.022 0.000) 4.343 4.506 ( 5.054 5.097 0.000) 7.178 4.561 ( -8.352 -6.085 0.000) 10.334 4.580 ( 1.343 1.192 0.000) 1.796 5.017 ( -11.179 -10.072 0.000) 15.047 5.111 ( -7.851 -14.563 0.000) 16.545 5.283 ( -15.066 -10.031 0.000) 18.100 5.388 ( -17.727 -1.536 0.000) 17.794 5.483 ( -13.170 -19.408 0.000) 23.454 5.710 ( 14.166 12.619 0.000) 18.971 5.973 ( 9.546 -8.957 0.000) 13.090 6.409 ( -20.393 -9.202 0.000) 22.373 6.561 ( 3.467 13.738 0.000) 14.169 6.826 ( 5.556 -6.528 0.000) 8.572 6.852 ( -6.014 0.016 0.000) 6.014 7.009 ( 2.528 3.629 0.000) 4.423 7.063 ( 0.913 -1.359 0.000) 1.637 7.175 ( -0.904 1.113 0.000) 1.434 7.386 ( 1.156 -0.658 0.000) 1.330 7.584 ( -6.588 7.431 0.000) 9.931 7.859 ( -5.214 7.021 0.000) 8.745 8.159 ( 11.658 2.689 0.000) 11.964 8.336 ( 0.929 -7.411 0.000) 7.469 8.713 ( -4.152 6.203 0.000) 7.464 8.922 ( 1.267 3.100 0.000) 3.349 9.202 ( 5.878 -1.012 0.000) 5.965 9.264 ( 8.275 -3.600 0.000) 9.024 9.286 ( -0.836 0.278 0.000) 0.881 9.386 ( -3.524 -3.884 0.000) 5.244 9.431 ( -0.374 -1.184 0.000) 1.242 9.505 ( -3.371 -5.000 0.000) 6.030 9.590 ( -4.519 1.898 0.000) 4.901 9.651 ( -1.312 8.332 0.000) 8.434 9.753 ( 0.492 -7.515 0.000) 7.531 9.890 ( -1.769 -0.743 0.000) 1.918 10.090 ( -0.736 4.292 0.000) 4.355 10.286 ( 2.167 -2.310 0.000) 3.167 10.642 ( -4.877 -5.602 0.000) 7.427 10.716 ( -11.564 -4.634 0.000) 12.458 11.027 ( 6.096 2.765 0.000) 6.694 11.124 ( 4.971 6.664 0.000) 8.314 11.351 ( 12.550 2.727 0.000) 12.843 11.477 ( -4.024 -2.902 0.000) 4.961 11.547 ( -5.162 -6.204 0.000) 8.071 11.642 ( -5.642 -4.165 0.000) 7.013 11.828 ( 0.637 -2.882 0.000) 2.952 11.951 ( -3.273 -0.572 0.000) 3.322 12.132 ( -0.656 -1.155 0.000) 1.328 12.375 ( -5.433 -6.968 0.000) 8.836 12.503 ( -2.839 -1.886 0.000) 3.408 12.739 ( 1.685 13.632 0.000) 13.735 12.981 ( -0.042 6.011 0.000) 6.011 13.287 ( 14.751 1.220 0.000) 14.802 13.310 ( 7.348 -0.380 0.000) 7.357 13.457 ( 1.877 3.275 0.000) 3.775 13.681 ( 2.793 2.849 0.000) 3.989 14.095 ( -8.898 -7.592 0.000) 11.697 14.164 ( -6.351 -5.790 0.000) 8.594 14.286 ( -8.671 -12.082 0.000) 14.871 14.341 ( -7.777 -9.557 0.000) 12.322 15.054 ( 7.684 6.979 0.000) 10.381 15.251 ( -7.119 8.412 0.000) 11.020 15.403 ( -1.848 -0.280 0.000) 1.869 15.673 ( -0.175 -0.118 0.000) 0.211 15.864 ( 13.842 2.287 0.000) 14.030 16.679 ( -7.612 -9.804 0.000) 12.412 17.398 ( -0.484 -0.382 0.000) 0.616 17.444 ( 0.737 -1.526 0.000) 1.695 17.627 ( -0.718 2.104 0.000) 2.223 17.882 ( -1.196 3.804 0.000) 3.988 18.089 ( 6.475 2.079 0.000) 6.801 18.145 ( 3.136 3.547 0.000) 4.735 18.241 ( -0.204 6.148 0.000) 6.152 18.380 ( 11.930 8.309 0.000) 14.538 18.421 ( 8.204 4.039 0.000) 9.145 18.920 ( -5.469 -5.462 0.000) 7.729 19.151 ( -6.508 -5.098 0.000) 8.267 19.815 ( -16.523 -15.951 0.000) 22.966 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.869 ( 25.642 11.981 0.000) 28.303 3.116 ( 15.025 12.863 0.000) 19.779 3.376 ( -16.038 -12.031 0.000) 20.049 3.476 ( -10.654 -3.853 0.000) 11.329 3.549 ( 0.851 3.871 0.000) 3.963 3.569 ( -2.038 0.187 0.000) 2.047 3.694 ( -2.913 -7.278 0.000) 7.839 3.870 ( 8.344 2.374 0.000) 8.676 3.942 ( 3.873 1.926 0.000) 4.326 4.087 ( -0.981 -2.199 0.000) 2.408 4.230 ( 3.498 0.124 0.000) 3.500 4.306 ( -3.234 -2.972 0.000) 4.392 4.438 ( 7.137 1.137 0.000) 7.227 4.593 ( -1.504 3.673 0.000) 3.969 4.737 ( 9.053 3.902 0.000) 9.858 4.759 ( -7.710 -8.067 0.000) 11.159 4.812 ( -1.572 -4.916 0.000) 5.161 5.041 ( -6.045 -5.443 0.000) 8.135 5.090 ( -12.610 -10.271 0.000) 16.264 5.107 ( -5.380 2.127 0.000) 5.786 5.173 ( 22.359 22.765 0.000) 31.909 5.824 ( -14.577 -8.970 0.000) 17.116 5.921 ( -10.487 -11.202 0.000) 15.345 6.248 ( 18.274 7.355 0.000) 19.698 6.603 ( -10.718 -1.628 0.000) 10.841 6.701 ( -3.064 -2.649 0.000) 4.050 6.884 ( 2.490 8.590 0.000) 8.944 7.039 ( 0.945 -3.378 0.000) 3.508 7.075 ( 3.418 0.188 0.000) 3.423 7.200 ( -12.051 7.939 0.000) 14.431 7.444 ( 5.892 -2.800 0.000) 6.524 7.680 ( 8.860 12.052 0.000) 14.959 7.834 ( -5.466 6.698 0.000) 8.645 8.111 ( -12.471 -4.930 0.000) 13.410 8.368 ( 6.851 -1.522 0.000) 7.018 8.745 ( 0.710 2.632 0.000) 2.726 9.008 ( 4.136 3.586 0.000) 5.474 9.177 ( -6.020 -4.227 0.000) 7.356 9.258 ( 2.926 -1.089 0.000) 3.122 9.305 ( -1.331 -3.042 0.000) 3.320 9.323 ( -0.570 -1.040 0.000) 1.186 9.401 ( 4.782 -7.360 0.000) 8.777 9.499 ( -1.924 3.059 0.000) 3.614 9.568 ( 1.933 -0.373 0.000) 1.968 9.697 ( -0.262 -2.388 0.000) 2.403 9.815 ( 5.197 7.508 0.000) 9.131 9.901 ( 1.995 5.833 0.000) 6.165 10.008 ( -8.773 3.022 0.000) 9.279 10.300 ( -4.127 -6.678 0.000) 7.850 10.456 ( -1.423 -3.386 0.000) 3.672 10.609 ( -0.892 -2.003 0.000) 2.193 11.110 ( 4.459 -2.260 0.000) 4.999 11.267 ( 1.872 2.811 0.000) 3.378 11.352 ( -0.481 -2.700 0.000) 2.743 11.428 ( -2.992 -1.286 0.000) 3.256 11.530 ( -1.944 -1.921 0.000) 2.733 11.669 ( 11.818 5.474 0.000) 13.024 11.815 ( 0.549 -2.105 0.000) 2.176 11.905 ( -0.995 -0.971 0.000) 1.391 11.989 ( -8.388 -7.734 0.000) 11.410 12.321 ( 0.077 0.901 0.000) 0.904 12.451 ( -1.502 -0.837 0.000) 1.719 12.849 ( -1.360 8.623 0.000) 8.730 12.976 ( -3.556 4.030 0.000) 5.374 13.359 ( 2.700 -2.762 0.000) 3.863 13.466 ( 3.983 0.673 0.000) 4.039 13.682 ( 16.414 2.745 0.000) 16.642 13.765 ( 4.778 2.882 0.000) 5.580 13.906 ( -6.109 -4.417 0.000) 7.538 14.000 ( -8.268 -12.409 0.000) 14.911 14.061 ( -3.910 -3.127 0.000) 5.006 14.151 ( -3.840 -6.368 0.000) 7.436 15.185 ( -0.105 5.462 0.000) 5.463 15.216 ( -3.460 5.530 0.000) 6.523 15.372 ( -2.469 1.856 0.000) 3.089 15.672 ( -0.069 0.140 0.000) 0.156 16.114 ( 12.494 1.437 0.000) 12.576 16.455 ( -6.255 -10.569 0.000) 12.282 17.391 ( -0.161 -0.035 0.000) 0.165 17.438 ( 0.487 -1.532 0.000) 1.607 17.634 ( 0.437 -0.351 0.000) 0.561 17.896 ( -2.481 5.215 0.000) 5.775 18.148 ( 0.690 0.769 0.000) 1.033 18.245 ( 2.948 2.827 0.000) 4.085 18.282 ( -1.414 4.820 0.000) 5.023 18.584 ( 8.141 2.990 0.000) 8.673 18.637 ( 5.934 5.340 0.000) 7.983 18.767 ( -6.481 -5.312 0.000) 8.380 19.096 ( 5.917 1.189 0.000) 6.035 19.399 ( -15.213 -13.753 0.000) 20.508 ======================= Grid point 23 (11/42) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 13.858 24.003 0.000) 27.717 2.561 ( 15.299 26.499 0.000) 30.598 3.431 ( 4.977 8.620 0.000) 9.954 3.436 ( 3.004 5.202 0.000) 6.007 3.521 ( 3.793 6.569 0.000) 7.586 3.679 ( 1.905 3.300 0.000) 3.810 3.791 ( 5.894 10.209 0.000) 11.788 3.886 ( 5.654 9.793 0.000) 11.309 3.937 ( -7.483 -12.961 0.000) 14.966 4.001 ( -12.043 -20.859 0.000) 24.086 4.017 ( 17.582 30.453 0.000) 35.164 4.328 ( 1.152 1.996 0.000) 2.304 4.400 ( -1.705 -2.954 0.000) 3.411 4.484 ( 3.253 5.634 0.000) 6.506 4.568 ( 2.329 4.034 0.000) 4.658 4.617 ( -7.094 -12.288 0.000) 14.189 5.084 ( -9.601 -16.629 0.000) 19.202 5.086 ( -6.554 -11.352 0.000) 13.108 5.412 ( -10.228 -17.715 0.000) 20.455 5.446 ( -10.723 -18.572 0.000) 21.445 5.591 ( 5.995 10.384 0.000) 11.990 5.664 ( -5.318 -9.211 0.000) 10.636 5.772 ( 0.800 1.385 0.000) 1.599 6.596 ( 5.492 9.512 0.000) 10.984 6.618 ( -0.859 -1.487 0.000) 1.717 6.662 ( -7.287 -12.621 0.000) 14.573 6.917 ( 8.396 14.543 0.000) 16.793 6.982 ( -3.371 -5.839 0.000) 6.742 7.071 ( -1.991 -3.449 0.000) 3.982 7.257 ( -2.196 -3.804 0.000) 4.393 7.275 ( 0.847 1.468 0.000) 1.695 7.846 ( 1.486 2.573 0.000) 2.972 7.865 ( 3.278 5.677 0.000) 6.555 8.061 ( 2.472 4.282 0.000) 4.945 8.233 ( 1.374 2.380 0.000) 2.748 8.828 ( -1.050 -1.819 0.000) 2.101 8.934 ( 0.598 1.035 0.000) 1.196 9.133 ( 2.531 4.383 0.000) 5.061 9.142 ( 1.089 1.886 0.000) 2.177 9.302 ( -1.386 -2.401 0.000) 2.772 9.396 ( 2.344 4.060 0.000) 4.688 9.402 ( -3.294 -5.706 0.000) 6.589 9.515 ( -4.848 -8.397 0.000) 9.696 9.647 ( -3.533 -6.119 0.000) 7.065 9.719 ( 1.097 1.900 0.000) 2.194 9.729 ( 0.856 1.482 0.000) 1.712 9.974 ( 2.914 5.047 0.000) 5.828 9.982 ( 0.595 1.031 0.000) 1.191 10.295 ( -2.612 -4.525 0.000) 5.225 10.648 ( -2.922 -5.061 0.000) 5.844 10.840 ( -8.034 -13.916 0.000) 16.068 10.956 ( 2.406 4.167 0.000) 4.811 11.158 ( 5.508 9.540 0.000) 11.016 11.204 ( 6.349 10.997 0.000) 12.698 11.510 ( -4.120 -7.135 0.000) 8.239 11.549 ( -3.592 -6.221 0.000) 7.184 11.681 ( -3.647 -6.316 0.000) 7.294 11.793 ( -1.161 -2.011 0.000) 2.323 11.984 ( -1.802 -3.121 0.000) 3.604 12.127 ( 0.291 0.504 0.000) 0.582 12.386 ( -4.661 -8.073 0.000) 9.322 12.520 ( -1.622 -2.810 0.000) 3.245 12.861 ( 6.347 10.993 0.000) 12.694 12.963 ( 9.162 15.870 0.000) 18.325 13.182 ( -2.108 -3.651 0.000) 4.215 13.206 ( 2.957 5.121 0.000) 5.913 13.458 ( 0.908 1.573 0.000) 1.817 13.672 ( 1.774 3.073 0.000) 3.548 14.134 ( -5.707 -9.885 0.000) 11.415 14.194 ( -4.463 -7.730 0.000) 8.926 14.294 ( -7.963 -13.792 0.000) 15.926 14.358 ( -6.431 -11.138 0.000) 12.861 15.021 ( 5.719 9.906 0.000) 11.439 15.375 ( -1.545 -2.676 0.000) 3.090 15.451 ( 5.238 9.073 0.000) 10.477 15.676 ( 0.006 0.011 0.000) 0.013 15.703 ( 2.351 4.073 0.000) 4.703 16.692 ( -6.585 -11.405 0.000) 13.169 17.403 ( -0.370 -0.641 0.000) 0.740 17.426 ( -0.097 -0.169 0.000) 0.195 17.645 ( -0.863 -1.494 0.000) 1.725 17.977 ( 3.305 5.724 0.000) 6.610 17.979 ( 3.653 6.326 0.000) 7.305 18.137 ( 2.387 4.134 0.000) 4.774 18.311 ( 2.974 5.152 0.000) 5.949 18.316 ( 6.537 11.323 0.000) 13.074 18.334 ( 3.001 5.198 0.000) 6.002 18.939 ( -3.792 -6.569 0.000) 7.585 19.186 ( -4.451 -7.710 0.000) 8.903 19.876 ( -11.472 -19.870 0.000) 22.944 ======================= Grid point 24 (12/42) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( 18.556 16.412 0.000) 24.773 3.023 ( 13.588 18.250 0.000) 22.753 3.476 ( -6.127 -5.304 0.000) 8.104 3.568 ( 1.753 4.724 0.000) 5.039 3.581 ( -3.257 -1.007 0.000) 3.409 3.610 ( -6.674 -6.652 0.000) 9.423 3.662 ( -4.319 -11.806 0.000) 12.572 3.764 ( 4.060 1.242 0.000) 4.246 3.933 ( 2.913 5.273 0.000) 6.024 4.081 ( 1.928 4.686 0.000) 5.067 4.148 ( 4.049 -1.674 0.000) 4.381 4.308 ( -2.010 -4.572 0.000) 4.994 4.411 ( -4.480 -6.090 0.000) 7.561 4.604 ( 4.397 4.229 0.000) 6.101 4.669 ( 5.047 8.180 0.000) 9.612 4.777 ( 0.570 0.559 0.000) 0.798 4.801 ( -6.260 -11.222 0.000) 12.850 5.039 ( 16.467 23.418 0.000) 28.629 5.100 ( -8.756 -9.239 0.000) 12.729 5.138 ( -7.927 -14.020 0.000) 16.106 5.347 ( -17.224 -2.085 0.000) 17.350 5.629 ( 7.493 -15.954 0.000) 17.626 6.091 ( 12.160 15.590 0.000) 19.771 6.257 ( -22.042 -4.935 0.000) 22.588 6.553 ( 5.898 -16.441 0.000) 17.467 6.844 ( -13.507 0.168 0.000) 13.508 6.922 ( 5.103 15.181 0.000) 16.016 6.998 ( -0.040 -2.177 0.000) 2.177 7.050 ( 1.948 4.421 0.000) 4.831 7.253 ( 8.912 -9.231 0.000) 12.831 7.455 ( 2.790 16.980 0.000) 17.208 7.770 ( -8.921 10.519 0.000) 13.793 7.966 ( -0.408 2.157 0.000) 2.195 8.156 ( 5.887 -2.404 0.000) 6.359 8.249 ( -0.173 -2.430 0.000) 2.436 8.777 ( -2.296 0.657 0.000) 2.388 8.977 ( 2.979 2.025 0.000) 3.602 9.185 ( 1.900 -0.750 0.000) 2.042 9.221 ( -0.619 -1.523 0.000) 1.644 9.250 ( 2.499 -2.202 0.000) 3.330 9.310 ( -1.270 -3.168 0.000) 3.413 9.380 ( -4.657 -1.384 0.000) 4.858 9.475 ( 3.529 -0.756 0.000) 3.609 9.544 ( -1.573 -5.208 0.000) 5.441 9.748 ( -2.181 5.810 0.000) 6.206 9.807 ( 4.662 6.561 0.000) 8.049 9.962 ( -2.934 7.308 0.000) 7.875 10.122 ( 3.223 -0.777 0.000) 3.315 10.193 ( -0.125 -6.667 0.000) 6.669 10.522 ( -7.636 -6.955 0.000) 10.329 10.615 ( -3.751 -4.381 0.000) 5.767 11.016 ( 3.283 -1.453 0.000) 3.590 11.264 ( -0.458 -0.817 0.000) 0.937 11.342 ( -0.606 -1.122 0.000) 1.276 11.461 ( 0.153 2.683 0.000) 2.687 11.522 ( 5.648 4.011 0.000) 6.928 11.571 ( -0.511 -1.904 0.000) 1.972 11.777 ( 1.079 -1.754 0.000) 2.059 11.916 ( -2.308 -2.987 0.000) 3.775 12.034 ( -6.266 -8.430 0.000) 10.503 12.327 ( 0.645 1.520 0.000) 1.651 12.469 ( -1.790 -1.779 0.000) 2.524 12.986 ( -2.188 10.914 0.000) 11.131 13.088 ( -4.523 3.510 0.000) 5.725 13.262 ( 7.939 1.928 0.000) 8.170 13.343 ( 10.195 0.740 0.000) 10.222 13.507 ( 4.936 1.699 0.000) 5.221 13.732 ( 2.429 2.522 0.000) 3.501 13.953 ( -5.887 -7.576 0.000) 9.594 14.015 ( -8.652 -13.313 0.000) 15.877 14.080 ( -2.656 -4.297 0.000) 5.052 14.151 ( -5.509 -9.767 0.000) 11.214 15.174 ( 3.787 5.245 0.000) 6.469 15.322 ( -2.471 -0.895 0.000) 2.628 15.538 ( -6.958 13.409 0.000) 15.107 15.677 ( -0.364 0.766 0.000) 0.848 15.874 ( 15.333 -0.773 0.000) 15.352 16.452 ( -7.589 -13.655 0.000) 15.622 17.394 ( -0.119 -0.037 0.000) 0.125 17.420 ( -0.109 -0.902 0.000) 0.908 17.611 ( -0.171 -2.573 0.000) 2.578 18.023 ( -3.195 9.225 0.000) 9.763 18.129 ( 4.624 2.358 0.000) 5.190 18.219 ( 3.079 3.235 0.000) 4.466 18.370 ( -1.770 7.225 0.000) 7.439 18.475 ( 7.977 2.865 0.000) 8.476 18.568 ( 9.819 10.137 0.000) 14.113 18.801 ( -4.802 -6.796 0.000) 8.321 19.058 ( -2.292 -4.408 0.000) 4.968 19.485 ( -13.190 -18.035 0.000) 22.343 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( 1.766 -3.058 0.000) 3.532 3.152 ( -0.007 0.012 0.000) 0.014 3.300 ( -1.387 2.403 0.000) 2.774 3.459 ( -1.932 3.346 0.000) 3.864 3.544 ( 3.794 -6.572 0.000) 7.589 3.614 ( -1.503 2.603 0.000) 3.006 3.631 ( -1.915 3.317 0.000) 3.830 3.835 ( 3.199 -5.540 0.000) 6.397 3.965 ( -0.944 1.635 0.000) 1.888 4.060 ( 0.078 -0.135 0.000) 0.155 4.217 ( 0.441 -0.764 0.000) 0.882 4.266 ( 0.895 -1.551 0.000) 1.791 4.477 ( 1.435 -2.486 0.000) 2.870 4.522 ( 1.119 -1.938 0.000) 2.238 4.690 ( 1.985 -3.439 0.000) 3.971 4.751 ( -0.372 0.644 0.000) 0.744 4.829 ( 0.414 -0.717 0.000) 0.828 4.875 ( 1.408 -2.439 0.000) 2.816 5.021 ( -0.557 0.965 0.000) 1.114 5.156 ( -2.392 4.143 0.000) 4.784 5.606 ( 7.195 -12.463 0.000) 14.391 5.685 ( -2.934 5.082 0.000) 5.869 5.711 ( -6.656 11.529 0.000) 13.313 6.447 ( -2.112 3.658 0.000) 4.224 6.531 ( 6.533 -11.316 0.000) 13.067 6.570 ( -3.702 6.412 0.000) 7.404 6.955 ( 1.396 -2.418 0.000) 2.792 7.004 ( -0.599 1.037 0.000) 1.197 7.268 ( 4.758 -8.242 0.000) 9.517 7.346 ( -8.702 15.072 0.000) 17.403 7.352 ( -4.975 8.617 0.000) 9.950 7.918 ( -4.685 8.114 0.000) 9.369 7.936 ( -1.783 3.088 0.000) 3.565 8.082 ( -1.500 2.599 0.000) 3.001 8.274 ( 4.430 -7.673 0.000) 8.860 8.770 ( 0.094 -0.162 0.000) 0.187 9.043 ( 0.368 -0.638 0.000) 0.736 9.121 ( 0.676 -1.172 0.000) 1.353 9.219 ( 1.292 -2.237 0.000) 2.584 9.280 ( -0.005 0.009 0.000) 0.011 9.293 ( 1.579 -2.734 0.000) 3.157 9.330 ( -1.314 2.276 0.000) 2.629 9.500 ( 1.450 -2.512 0.000) 2.901 9.507 ( 2.623 -4.544 0.000) 5.247 9.760 ( -4.306 7.457 0.000) 8.611 9.937 ( -2.230 3.862 0.000) 4.460 10.011 ( -1.823 3.157 0.000) 3.646 10.044 ( -0.891 1.543 0.000) 1.782 10.175 ( 3.418 -5.920 0.000) 6.836 10.410 ( 0.202 -0.350 0.000) 0.404 10.575 ( 0.777 -1.346 0.000) 1.554 11.031 ( 2.905 -5.032 0.000) 5.810 11.246 ( 1.285 -2.226 0.000) 2.571 11.299 ( 1.539 -2.666 0.000) 3.079 11.500 ( 0.644 -1.116 0.000) 1.289 11.505 ( -3.911 6.774 0.000) 7.822 11.745 ( 0.321 -0.556 0.000) 0.642 11.764 ( 1.164 -2.017 0.000) 2.329 11.867 ( 1.544 -2.674 0.000) 3.087 11.878 ( 1.088 -1.884 0.000) 2.175 12.354 ( -1.127 1.951 0.000) 2.253 12.438 ( 0.303 -0.525 0.000) 0.606 13.018 ( -5.085 8.808 0.000) 10.171 13.062 ( -2.104 3.645 0.000) 4.209 13.329 ( -0.032 0.055 0.000) 0.063 13.432 ( 2.106 -3.648 0.000) 4.212 13.673 ( 3.280 -5.681 0.000) 6.559 13.755 ( 3.860 -6.686 0.000) 7.720 13.805 ( 0.650 -1.125 0.000) 1.299 13.848 ( 0.447 -0.774 0.000) 0.894 14.035 ( 0.506 -0.877 0.000) 1.013 14.047 ( 2.160 -3.742 0.000) 4.321 15.241 ( -0.738 1.279 0.000) 1.476 15.286 ( -0.597 1.034 0.000) 1.194 15.538 ( -8.125 14.073 0.000) 16.251 15.678 ( -0.396 0.685 0.000) 0.791 16.086 ( 3.456 -5.986 0.000) 6.913 16.241 ( 5.410 -9.370 0.000) 10.819 17.397 ( -0.300 0.519 0.000) 0.600 17.411 ( 0.579 -1.002 0.000) 1.157 17.598 ( 1.469 -2.544 0.000) 2.938 18.042 ( -4.997 8.655 0.000) 9.994 18.174 ( -0.893 1.546 0.000) 1.786 18.270 ( 0.259 -0.448 0.000) 0.517 18.391 ( -3.639 6.303 0.000) 7.278 18.619 ( 0.751 -1.300 0.000) 1.501 18.655 ( 1.447 -2.506 0.000) 2.893 18.738 ( -2.058 3.565 0.000) 4.117 19.116 ( 2.006 -3.474 0.000) 4.012 19.154 ( 4.031 -6.982 0.000) 8.062 ======================= Grid point 35 (14/42) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.920 ( 8.113 14.052 0.000) 16.226 3.261 ( -6.117 -10.594 0.000) 12.233 3.264 ( 1.213 2.101 0.000) 2.426 3.448 ( -0.282 -0.488 0.000) 0.563 3.531 ( -1.982 -3.432 0.000) 3.963 3.652 ( 1.647 2.853 0.000) 3.294 3.663 ( 1.011 1.751 0.000) 2.022 3.766 ( -0.499 -0.864 0.000) 0.998 3.971 ( -1.124 -1.947 0.000) 2.248 4.074 ( 0.901 1.560 0.000) 1.802 4.212 ( 0.902 1.562 0.000) 1.804 4.244 ( -1.167 -2.021 0.000) 2.333 4.404 ( 3.922 6.794 0.000) 7.845 4.584 ( -3.325 -5.759 0.000) 6.649 4.608 ( -5.430 -9.405 0.000) 10.860 4.734 ( 2.499 4.328 0.000) 4.998 4.809 ( 1.515 2.623 0.000) 3.029 4.889 ( -5.086 -8.810 0.000) 10.173 5.053 ( 2.322 4.022 0.000) 4.644 5.266 ( -5.805 -10.055 0.000) 11.610 5.379 ( -2.681 -4.644 0.000) 5.363 5.629 ( 17.084 29.590 0.000) 34.168 6.118 ( -7.171 -12.421 0.000) 14.343 6.181 ( -7.284 -12.616 0.000) 14.568 6.492 ( 11.300 19.573 0.000) 22.601 6.851 ( -2.298 -3.981 0.000) 4.597 6.864 ( -5.315 -9.206 0.000) 10.630 7.017 ( -0.216 -0.375 0.000) 0.432 7.060 ( -2.715 -4.703 0.000) 5.430 7.402 ( 12.771 22.120 0.000) 25.542 7.699 ( 1.115 1.931 0.000) 2.229 7.840 ( -4.509 -7.809 0.000) 9.017 8.000 ( 5.585 9.673 0.000) 11.169 8.133 ( -0.192 -0.333 0.000) 0.385 8.191 ( -2.693 -4.664 0.000) 5.386 8.760 ( -0.734 -1.271 0.000) 1.468 9.023 ( 1.872 3.242 0.000) 3.743 9.117 ( -2.900 -5.023 0.000) 5.800 9.198 ( 0.166 0.287 0.000) 0.331 9.274 ( 1.002 1.735 0.000) 2.004 9.287 ( -0.101 -0.176 0.000) 0.203 9.380 ( 0.434 0.752 0.000) 0.868 9.436 ( -1.284 -2.224 0.000) 2.568 9.468 ( -1.264 -2.189 0.000) 2.528 9.890 ( 3.135 5.431 0.000) 6.271 9.913 ( 3.498 6.059 0.000) 6.997 10.054 ( -2.346 -4.064 0.000) 4.693 10.079 ( -0.515 -0.891 0.000) 1.029 10.083 ( -0.716 -1.240 0.000) 1.432 10.423 ( -1.389 -2.405 0.000) 2.777 10.562 ( -0.752 -1.303 0.000) 1.505 10.971 ( -1.436 -2.488 0.000) 2.872 11.221 ( -0.076 -0.131 0.000) 0.152 11.273 ( -2.253 -3.901 0.000) 4.505 11.489 ( -1.051 -1.820 0.000) 2.102 11.633 ( 3.987 6.905 0.000) 7.974 11.639 ( 3.649 6.321 0.000) 7.298 11.764 ( -0.549 -0.951 0.000) 1.098 11.853 ( -1.666 -2.886 0.000) 3.332 11.866 ( -4.335 -7.509 0.000) 8.670 12.376 ( 1.543 2.673 0.000) 3.086 12.432 ( -1.151 -1.993 0.000) 2.302 13.092 ( -0.528 -0.915 0.000) 1.057 13.148 ( 3.538 6.128 0.000) 7.076 13.290 ( -1.447 -2.507 0.000) 2.894 13.437 ( 5.388 9.332 0.000) 10.775 13.532 ( 1.377 2.386 0.000) 2.755 13.723 ( -8.004 -13.864 0.000) 16.009 13.783 ( 1.660 2.875 0.000) 3.320 13.858 ( -2.587 -4.481 0.000) 5.174 13.999 ( -2.804 -4.857 0.000) 5.608 14.036 ( -0.572 -0.991 0.000) 1.144 15.250 ( 1.569 2.718 0.000) 3.139 15.295 ( -0.907 -1.571 0.000) 1.814 15.669 ( 0.301 0.522 0.000) 0.603 15.839 ( 5.664 9.810 0.000) 11.327 15.862 ( 2.843 4.924 0.000) 5.686 16.169 ( -8.880 -15.381 0.000) 17.760 17.397 ( 0.234 0.405 0.000) 0.468 17.408 ( -0.323 -0.560 0.000) 0.647 17.568 ( -0.810 -1.403 0.000) 1.620 18.165 ( 1.596 2.765 0.000) 3.193 18.179 ( 2.389 4.138 0.000) 4.778 18.248 ( -0.190 -0.328 0.000) 0.379 18.510 ( 2.821 4.887 0.000) 5.643 18.520 ( 2.354 4.078 0.000) 4.709 18.663 ( -4.329 -7.498 0.000) 8.658 18.785 ( 6.807 11.790 0.000) 13.614 18.996 ( -0.912 -1.579 0.000) 1.824 19.151 ( -9.010 -15.606 0.000) 18.020 ======================= Grid point 109 (15/42) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 0.000 -0.000 41.295) 41.295 0.909 ( 0.000 0.000 41.295) 41.295 1.585 ( 0.000 0.000 72.792) 72.792 2.498 ( 0.000 0.000 -30.437) 30.437 2.498 ( 0.000 0.000 -30.437) 30.437 3.248 ( 0.000 0.000 4.620) 4.620 3.539 ( 0.000 -0.000 -6.113) 6.113 3.661 ( 0.000 -0.000 16.372) 16.372 3.661 ( 0.000 -0.000 16.372) 16.372 3.861 ( -0.000 -0.000 6.422) 6.422 4.130 ( 0.000 0.000 -5.248) 5.248 4.130 ( 0.000 0.000 -5.248) 5.248 4.629 ( 0.000 0.000 -14.074) 14.074 4.664 ( 0.000 -0.000 -59.535) 59.535 5.182 ( 0.000 0.000 0.065) 0.065 5.182 ( 0.000 -0.000 0.065) 0.065 5.197 ( 0.000 0.000 -0.508) 0.508 5.197 ( 0.000 -0.000 -0.508) 0.508 5.936 ( -0.000 -0.000 2.463) 2.463 5.936 ( 0.000 -0.000 2.463) 2.463 5.982 ( 0.000 -0.000 0.888) 0.888 5.982 ( 0.000 0.000 0.888) 0.888 6.801 ( 0.000 0.000 3.425) 3.425 6.801 ( 0.000 -0.000 3.425) 3.425 6.853 ( 0.000 0.000 1.781) 1.781 6.853 ( 0.000 0.000 1.781) 1.781 6.899 ( 0.000 -0.000 29.638) 29.638 7.075 ( -0.000 0.000 4.469) 4.469 7.295 ( -0.000 -0.000 5.178) 5.178 7.465 ( -0.000 0.000 -2.082) 2.082 7.680 ( 0.000 -0.000 12.158) 12.158 7.864 ( 0.000 0.000 12.050) 12.050 8.214 ( 0.000 0.000 3.153) 3.153 8.321 ( 0.000 0.000 -5.455) 5.455 8.321 ( 0.000 0.000 -5.455) 5.455 8.331 ( 0.000 -0.000 -5.704) 5.704 8.331 ( 0.000 0.000 -5.704) 5.704 8.723 ( -0.000 0.000 -19.634) 19.634 9.292 ( 0.000 0.000 -8.655) 8.655 9.492 ( 0.000 -0.000 7.385) 7.385 9.492 ( -0.000 0.000 7.385) 7.385 9.549 ( 0.000 0.000 -16.805) 16.805 9.631 ( 0.000 0.000 4.578) 4.578 9.631 ( 0.000 -0.000 4.578) 4.578 9.966 ( 0.000 -0.000 3.601) 3.601 9.966 ( 0.000 0.000 3.601) 3.601 10.225 ( 0.000 -0.000 -6.793) 6.793 10.225 ( 0.000 0.000 -6.793) 6.793 10.314 ( 0.000 0.000 -5.055) 5.055 10.314 ( 0.000 0.000 -5.055) 5.055 10.504 ( -0.000 0.000 -9.951) 9.951 10.504 ( 0.000 0.000 -9.951) 9.951 11.231 ( 0.000 0.000 11.059) 11.059 11.231 ( 0.000 -0.000 11.059) 11.059 11.698 ( -0.000 0.000 19.012) 19.012 11.755 ( 0.000 0.000 -8.311) 8.311 11.755 ( -0.000 -0.000 -8.311) 8.311 11.805 ( 0.000 -0.000 23.162) 23.162 12.016 ( -0.000 0.000 5.121) 5.121 12.016 ( -0.000 -0.000 5.121) 5.121 12.109 ( 0.000 -0.000 0.824) 0.824 12.109 ( -0.000 -0.000 0.824) 0.824 12.573 ( 0.000 -0.000 -14.337) 14.337 12.810 ( -0.000 0.000 -15.150) 15.150 13.094 ( 0.000 -0.000 7.940) 7.940 13.094 ( 0.000 -0.000 7.940) 7.940 13.435 ( 0.000 -0.000 -4.972) 4.972 13.435 ( 0.000 0.000 -4.972) 4.972 13.999 ( 0.000 -0.000 -0.357) 0.357 14.060 ( 0.000 0.000 -4.036) 4.036 14.906 ( -0.000 0.000 -0.969) 0.969 14.906 ( -0.000 0.000 -0.969) 0.969 14.906 ( -0.000 0.000 -0.968) 0.968 14.906 ( 0.000 0.000 -0.968) 0.968 15.245 ( 0.000 -0.000 9.749) 9.749 15.272 ( 0.000 -0.000 4.307) 4.307 15.469 ( 0.000 0.000 -3.039) 3.039 15.636 ( 0.000 -0.000 -5.535) 5.535 17.451 ( 0.000 0.000 0.763) 0.763 17.451 ( 0.000 0.000 0.763) 0.763 17.467 ( 0.000 0.000 0.192) 0.192 17.467 ( 0.000 -0.000 0.192) 0.192 18.015 ( -0.000 0.000 0.198) 0.198 18.015 ( 0.000 -0.000 0.198) 0.198 18.037 ( 0.000 0.000 -0.578) 0.578 18.037 ( 0.000 -0.000 -0.578) 0.578 19.229 ( 0.000 -0.000 5.653) 5.653 19.539 ( 0.000 -0.000 -5.722) 5.722 20.877 ( 0.000 -0.000 2.775) 2.775 21.012 ( 0.000 0.000 -2.207) 2.207 ======================= Grid point 110 (16/42) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 13.106 7.567 30.109) 33.699 1.125 ( 17.664 10.198 33.198) 38.963 2.136 ( 38.119 22.008 57.187) 72.164 2.528 ( 2.776 1.603 -32.775) 32.931 2.581 ( 7.364 4.252 -29.384) 30.590 3.270 ( 1.899 1.096 4.444) 4.955 3.544 ( 0.637 0.368 -4.889) 4.944 3.662 ( 1.430 0.825 14.458) 14.552 3.715 ( 4.674 2.698 14.883) 15.831 4.029 ( 12.650 7.304 11.175) 18.392 4.162 ( 2.879 1.662 -5.026) 6.026 4.219 ( 6.224 3.594 -7.035) 10.058 4.626 ( 2.344 1.353 -9.867) 10.232 4.784 ( 10.065 5.811 -53.994) 55.231 5.017 ( -11.803 -6.815 0.542) 13.640 5.021 ( -12.268 -7.083 2.336) 14.357 5.135 ( -6.761 -3.904 -1.735) 7.998 5.142 ( -6.114 -3.530 -3.008) 7.674 5.841 ( -8.248 -4.762 3.100) 10.016 5.890 ( -3.849 -2.222 1.854) 4.816 5.924 ( -5.270 -3.042 0.977) 6.163 5.973 ( -1.646 -0.951 -1.887) 2.679 6.522 ( -16.116 -9.304 8.236) 20.350 6.572 ( -12.514 -7.225 6.263) 15.749 6.896 ( -0.163 -0.094 26.014) 26.015 6.954 ( 0.312 0.180 -6.271) 6.281 6.998 ( 3.265 1.885 -7.166) 8.097 7.028 ( -2.579 -1.489 6.194) 6.873 7.280 ( -1.549 -0.894 5.075) 5.381 7.467 ( -0.304 -0.176 -2.843) 2.865 7.678 ( -0.245 -0.141 8.103) 8.108 7.734 ( -13.418 -7.747 10.846) 18.912 7.831 ( -7.815 -4.512 9.916) 13.408 8.055 ( -8.866 -5.119 7.554) 12.723 8.243 ( 2.323 1.341 4.336) 5.098 8.503 ( 1.314 0.758 -14.195) 14.276 8.673 ( 14.894 8.599 -11.248) 20.549 8.725 ( 1.670 0.964 -16.577) 16.688 9.086 ( -1.867 -1.078 5.246) 5.671 9.391 ( -8.565 -4.945 -6.679) 11.934 9.475 ( -0.786 -0.454 7.209) 7.266 9.515 ( 0.313 0.181 1.654) 1.693 9.647 ( -0.676 -0.391 2.128) 2.267 9.666 ( 2.158 1.246 3.573) 4.356 9.944 ( -1.984 -1.146 4.020) 4.627 10.159 ( -6.053 -3.495 -1.952) 7.257 10.214 ( -0.815 -0.471 -7.412) 7.472 10.313 ( -0.262 -0.151 5.691) 5.699 10.372 ( 5.930 3.424 -3.510) 7.695 10.439 ( -5.287 -3.053 -1.018) 6.189 10.602 ( 8.163 4.713 -9.394) 13.307 10.831 ( 24.902 14.377 -39.668) 48.993 11.146 ( -5.806 -3.352 8.962) 11.193 11.233 ( 1.002 0.579 8.846) 8.922 11.687 ( -4.201 -2.425 -11.460) 12.444 11.712 ( -1.179 -0.681 -0.877) 1.620 11.828 ( 4.414 2.548 7.291) 8.896 11.856 ( 2.958 1.708 3.675) 5.018 11.983 ( -3.165 -1.828 4.688) 5.944 12.058 ( -3.648 -2.106 1.429) 4.448 12.096 ( 7.224 4.171 9.483) 12.630 12.159 ( 7.419 4.283 4.863) 9.850 12.556 ( -1.316 -0.760 -12.656) 12.746 12.924 ( 1.150 0.664 -14.510) 14.571 13.071 ( 1.629 0.940 -1.467) 2.385 13.108 ( 1.255 0.725 7.944) 8.075 13.379 ( -3.917 -2.262 -5.007) 6.748 13.453 ( 1.567 0.905 -5.156) 5.464 14.188 ( 14.699 8.486 0.752) 16.989 14.480 ( 21.323 12.311 -17.559) 30.241 14.777 ( -9.361 -5.405 1.279) 10.885 14.835 ( -5.803 -3.350 -1.093) 6.789 14.836 ( -1.501 -0.867 -3.617) 4.010 14.860 ( -4.265 -2.463 -1.448) 5.134 15.365 ( 6.234 3.599 1.373) 7.328 15.471 ( 17.894 10.331 -9.379) 22.691 15.475 ( 0.213 0.123 -2.179) 2.193 15.646 ( 0.784 0.453 -4.441) 4.533 17.436 ( 0.001 0.000 2.626) 2.626 17.460 ( 1.702 0.983 1.613) 2.543 17.519 ( 3.302 1.906 -0.444) 3.838 17.550 ( 6.350 3.666 -1.489) 7.482 18.014 ( 0.604 0.349 0.900) 1.139 18.019 ( 0.591 0.341 0.590) 0.902 18.064 ( 1.835 1.060 -0.960) 2.327 18.072 ( 2.914 1.682 -1.111) 3.544 19.194 ( -3.445 -1.989 6.232) 7.393 19.497 ( -3.786 -2.186 -5.529) 7.049 20.194 ( -48.765 -28.155 49.220) 74.789 20.747 ( -11.323 -6.537 -0.249) 13.077 ======================= Grid point 111 (17/42) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 29.706 17.151 3.640) 34.494 1.605 ( 24.468 14.126 22.924) 36.383 2.631 ( 6.895 3.981 -34.471) 35.379 2.813 ( 13.502 7.795 -26.088) 30.392 3.044 ( 42.095 24.303 44.020) 65.577 3.329 ( 3.387 1.956 3.803) 5.456 3.567 ( 1.198 0.691 -4.375) 4.588 3.722 ( 3.397 1.961 12.096) 12.716 3.858 ( 8.155 4.708 13.651) 16.583 4.246 ( 5.163 2.981 -3.661) 6.996 4.287 ( -1.086 -0.627 -9.946) 10.024 4.353 ( 14.694 8.484 14.034) 22.019 4.657 ( -16.565 -9.564 4.467) 19.642 4.671 ( -14.768 -8.526 3.828) 17.476 4.826 ( 6.667 3.849 -4.350) 8.843 4.890 ( -10.687 -6.170 -5.377) 13.461 4.950 ( -3.704 -2.138 -3.274) 5.386 5.201 ( 17.850 10.305 -41.318) 46.173 5.587 ( -14.191 -8.193 2.792) 16.622 5.764 ( -8.067 -4.657 0.481) 9.327 5.766 ( -7.890 -4.555 0.109) 9.111 5.828 ( -13.634 -7.872 -6.631) 17.083 6.224 ( -7.681 -4.434 12.030) 14.946 6.260 ( -15.899 -9.179 6.721) 19.550 6.822 ( -10.405 -6.007 -12.429) 17.287 6.884 ( -2.805 -1.620 13.311) 13.699 6.945 ( -5.036 -2.907 -13.286) 14.503 6.971 ( -4.274 -2.468 1.619) 5.195 7.221 ( -3.278 -1.892 5.233) 6.458 7.421 ( -3.607 -2.083 -2.210) 4.715 7.534 ( -4.586 -2.648 12.077) 13.187 7.672 ( -0.069 -0.040 4.489) 4.489 7.772 ( 0.263 0.152 4.909) 4.919 8.028 ( 5.548 3.203 16.772) 17.953 8.362 ( 6.977 4.028 3.171) 8.658 8.443 ( -4.114 -2.375 -16.977) 17.629 8.768 ( 0.826 0.477 -11.202) 11.242 8.937 ( 8.675 5.008 -8.249) 12.976 9.141 ( 5.905 3.409 -2.542) 7.277 9.228 ( -5.616 -3.243 -6.855) 9.436 9.477 ( 1.077 0.622 4.391) 4.564 9.504 ( -2.130 -1.230 4.596) 5.213 9.610 ( -2.022 -1.167 3.376) 4.105 9.712 ( 2.458 1.419 -0.713) 2.926 9.878 ( -4.031 -2.327 6.998) 8.405 10.024 ( -5.277 -3.047 9.423) 11.222 10.186 ( -1.966 -1.135 -8.269) 8.575 10.239 ( -6.225 -3.594 10.220) 12.495 10.321 ( -4.853 -2.802 17.395) 18.275 10.561 ( 10.221 5.901 -2.284) 12.021 10.815 ( 10.071 5.814 -7.039) 13.593 10.998 ( -0.939 -0.542 -12.860) 12.906 11.029 ( -4.447 -2.567 9.509) 10.806 11.238 ( -2.310 -1.334 1.671) 3.148 11.642 ( -0.001 -0.000 -20.991) 20.991 11.648 ( -4.293 -2.478 -2.794) 5.690 11.836 ( -1.160 -0.670 -0.159) 1.349 11.881 ( -5.887 -3.399 2.704) 7.316 11.901 ( -0.540 -0.311 -5.632) 5.666 11.961 ( -4.875 -2.815 -0.096) 5.630 12.291 ( 10.469 6.044 4.287) 12.827 12.485 ( 18.672 10.780 3.940) 21.917 12.527 ( -1.110 -0.641 -7.807) 7.911 12.826 ( -6.627 -3.826 2.718) 8.121 13.144 ( 1.589 0.917 6.933) 7.172 13.153 ( 3.392 1.958 -14.722) 15.234 13.303 ( -2.098 -1.211 -4.283) 4.921 13.501 ( 2.739 1.582 -5.373) 6.235 14.513 ( 9.445 5.453 0.496) 10.918 14.517 ( -8.660 -5.000 3.145) 10.483 14.550 ( -10.744 -6.203 3.049) 12.775 14.670 ( -8.682 -5.013 -1.589) 10.151 14.760 ( -1.017 -0.587 -0.244) 1.199 15.020 ( 10.112 5.838 -10.968) 16.019 15.465 ( -1.165 -0.672 -0.752) 1.541 15.499 ( 5.886 3.398 -3.772) 7.773 15.664 ( 0.766 0.442 -1.989) 2.177 15.866 ( 14.485 8.363 -31.693) 35.835 17.460 ( 2.116 1.222 6.198) 6.662 17.520 ( 3.428 1.979 2.277) 4.567 17.600 ( 3.825 2.209 -0.204) 4.422 17.735 ( 9.984 5.764 -4.151) 12.253 18.042 ( 1.422 0.821 0.876) 1.861 18.054 ( 2.977 1.719 1.617) 3.799 18.113 ( 2.888 1.667 -0.871) 3.447 18.161 ( 5.011 2.893 -1.376) 5.947 19.039 ( -12.501 -7.217 19.754) 24.466 19.375 ( -7.100 -4.099 -5.034) 9.620 19.387 ( -22.335 -12.895 43.466) 50.541 20.412 ( -18.092 -10.446 -5.874) 21.701 ======================= Grid point 112 (18/42) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 29.725 17.162 -5.469) 34.757 2.168 ( 25.982 15.001 16.128) 34.062 2.838 ( 11.706 6.758 -30.117) 33.011 3.155 ( 17.005 9.818 -22.432) 29.813 3.408 ( 3.349 1.934 2.246) 4.472 3.579 ( -0.649 -0.375 -4.295) 4.359 3.791 ( 2.551 1.473 7.358) 7.926 3.893 ( 27.024 15.602 24.508) 39.678 4.072 ( 9.229 5.328 9.981) 14.601 4.211 ( -0.943 -0.544 5.863) 5.963 4.219 ( -16.350 -9.440 4.317) 19.367 4.364 ( -6.566 -3.791 2.863) 8.105 4.415 ( 5.106 2.948 -1.176) 6.012 4.576 ( -8.798 -5.080 0.019) 10.159 4.633 ( -11.868 -6.852 -4.393) 14.391 4.704 ( 6.971 4.025 14.914) 16.948 5.240 ( -14.722 -8.500 3.549) 17.367 5.279 ( 15.525 8.963 -4.127) 18.396 5.424 ( -5.818 -3.359 -0.469) 6.735 5.439 ( -17.554 -10.135 -3.943) 20.649 5.550 ( -8.497 -4.906 -0.993) 9.862 5.787 ( 4.651 2.685 -20.398) 21.094 5.909 ( -4.904 -2.831 -2.362) 6.135 6.147 ( -1.587 -0.916 6.560) 6.811 6.593 ( -9.617 -5.552 -10.850) 15.525 6.699 ( -9.154 -5.285 -14.602) 18.026 6.790 ( -11.573 -6.681 -1.399) 13.436 6.949 ( 1.885 1.088 4.546) 5.041 7.177 ( -0.411 -0.238 6.130) 6.148 7.340 ( -2.539 -1.466 -1.496) 3.292 7.458 ( -3.387 -1.956 10.964) 11.641 7.686 ( 1.307 0.754 5.371) 5.579 7.792 ( 0.589 0.340 3.725) 3.786 8.186 ( 5.797 3.347 5.124) 8.430 8.374 ( -1.344 -0.776 -4.928) 5.166 8.517 ( 6.685 3.860 -1.116) 7.800 8.766 ( -0.119 -0.069 -7.773) 7.774 9.113 ( 8.362 4.828 -6.261) 11.508 9.141 ( -2.425 -1.400 -4.970) 5.705 9.267 ( 4.621 2.668 -4.466) 6.958 9.425 ( -4.384 -2.531 3.853) 6.362 9.518 ( 2.416 1.395 0.451) 2.826 9.546 ( -4.705 -2.716 5.716) 7.886 9.773 ( -4.636 -2.677 8.716) 10.229 9.796 ( 4.752 2.744 -8.152) 9.827 9.946 ( -1.845 -1.065 19.934) 20.048 10.091 ( -6.780 -3.914 15.169) 17.070 10.122 ( -3.376 -1.949 -10.662) 11.353 10.219 ( -3.984 -2.300 19.797) 20.324 10.688 ( -4.479 -2.586 -8.457) 9.913 10.927 ( 4.509 2.603 -5.092) 7.282 10.950 ( -2.729 -1.576 15.974) 16.282 11.086 ( 8.789 5.074 -4.856) 11.250 11.218 ( 2.794 1.613 2.743) 4.235 11.532 ( -5.877 -3.393 -1.629) 6.979 11.626 ( -2.662 -1.537 -14.824) 15.139 11.731 ( -6.887 -3.976 -2.303) 8.279 11.802 ( -1.718 -0.992 -4.264) 4.703 11.864 ( -3.450 -1.992 -5.163) 6.521 11.866 ( -2.020 -1.166 -6.965) 7.345 12.513 ( -0.202 -0.117 -1.354) 1.374 12.515 ( 9.305 5.372 -0.519) 10.757 12.684 ( -5.760 -3.325 9.033) 11.217 12.862 ( 11.750 6.784 -1.864) 13.696 13.187 ( 5.324 3.074 -0.806) 6.200 13.208 ( 1.841 1.063 -13.497) 13.663 13.328 ( 4.278 2.470 0.922) 5.025 13.572 ( 3.699 2.136 -5.123) 6.670 14.286 ( -11.722 -6.768 3.405) 13.957 14.324 ( -9.256 -5.344 3.858) 11.363 14.428 ( -10.504 -6.064 -2.840) 12.457 14.465 ( -9.789 -5.652 -2.126) 11.502 14.953 ( 11.711 6.761 3.180) 13.891 15.157 ( 2.557 1.476 -1.017) 3.123 15.426 ( -2.262 -1.306 -0.026) 2.612 15.639 ( 6.882 3.973 -11.343) 13.849 15.678 ( 0.547 0.316 0.447) 0.773 16.076 ( 5.164 2.981 -30.650) 31.225 17.528 ( 3.976 2.295 11.296) 12.193 17.597 ( 3.280 1.894 2.876) 4.756 17.678 ( 3.119 1.801 1.212) 3.801 17.958 ( 9.221 5.324 -5.678) 12.067 18.070 ( 0.561 0.324 2.465) 2.549 18.117 ( 2.222 1.283 -0.036) 2.566 18.239 ( 9.397 5.426 0.418) 10.859 18.282 ( 5.382 3.107 0.628) 6.246 18.697 ( -13.806 -7.971 35.133) 38.580 19.101 ( -8.655 -4.997 12.464) 15.976 19.196 ( -8.581 -4.954 -4.628) 10.936 19.981 ( -20.354 -11.752 -9.524) 25.360 ======================= Grid point 113 (19/42) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( 24.640 14.226 10.401) 30.293 2.736 ( 24.733 14.280 -6.840) 29.367 3.129 ( 13.793 7.963 -20.145) 25.680 3.443 ( -1.523 -0.879 -1.642) 2.406 3.493 ( -4.980 -2.875 -4.528) 7.319 3.543 ( 14.170 8.181 -17.113) 23.676 3.789 ( -12.607 -7.279 7.170) 16.227 3.856 ( -4.987 -2.879 2.754) 6.383 3.899 ( -8.579 -4.953 3.005) 10.351 4.113 ( -3.644 -2.104 -0.672) 4.261 4.204 ( -3.581 -2.068 -2.993) 5.105 4.307 ( -10.406 -6.008 -6.799) 13.806 4.453 ( 2.971 1.715 1.657) 3.810 4.609 ( 9.973 5.758 -1.628) 11.631 4.814 ( -1.154 -0.666 16.399) 16.453 4.873 ( 25.124 14.505 20.067) 35.275 4.998 ( -5.735 -3.311 7.510) 10.013 5.098 ( -11.671 -6.738 -1.729) 13.587 5.168 ( -6.921 -3.996 6.193) 10.110 5.252 ( -7.752 -4.476 5.741) 10.635 5.473 ( -13.673 -7.894 15.149) 21.880 5.799 ( 16.489 9.520 -7.291) 20.388 6.095 ( -5.741 -3.315 0.519) 6.650 6.256 ( 14.913 8.610 -20.768) 26.978 6.336 ( -12.567 -7.255 9.662) 17.433 6.560 ( -7.873 -4.545 -17.186) 19.442 6.561 ( -2.105 -1.215 -14.798) 14.996 6.921 ( -5.470 -3.158 -8.870) 10.888 7.195 ( 1.890 1.091 8.268) 8.552 7.369 ( -4.532 -2.617 12.105) 13.187 7.406 ( 9.315 5.378 0.020) 10.756 7.714 ( 0.617 0.356 4.543) 4.599 7.780 ( -1.370 -0.791 2.799) 3.215 8.151 ( -7.462 -4.308 -8.671) 12.224 8.438 ( 4.876 2.815 9.408) 10.964 8.644 ( 4.465 2.578 -3.308) 6.126 8.800 ( 3.457 1.996 -5.230) 6.579 9.109 ( -1.022 -0.590 -2.556) 2.815 9.268 ( 3.856 2.226 -4.570) 6.380 9.325 ( -4.222 -2.437 6.398) 8.043 9.383 ( 6.541 3.777 -7.999) 11.001 9.406 ( -6.801 -3.926 6.088) 9.936 9.600 ( 5.760 3.325 -5.093) 8.377 9.712 ( -0.521 -0.301 6.844) 6.870 9.846 ( -0.861 -0.497 -5.367) 5.458 9.916 ( -2.992 -1.727 17.046) 17.393 9.948 ( -4.096 -2.365 22.782) 23.268 10.081 ( -0.799 -0.461 -19.047) 19.069 10.165 ( -0.925 -0.534 22.652) 22.677 10.454 ( -11.837 -6.834 -9.454) 16.619 10.909 ( -1.100 -0.635 21.306) 21.344 11.077 ( 6.923 3.997 -3.903) 8.896 11.239 ( 4.620 2.667 -1.610) 5.572 11.335 ( 4.612 2.663 -8.319) 9.877 11.409 ( -4.686 -2.706 -0.899) 5.485 11.511 ( -5.617 -3.243 -4.446) 7.863 11.630 ( -2.239 -1.293 -7.519) 7.951 11.768 ( -1.217 -0.702 -5.928) 6.093 11.807 ( -2.016 -1.164 -7.558) 7.909 11.826 ( -1.427 -0.824 -7.503) 7.682 12.505 ( -0.790 -0.456 5.738) 5.810 12.594 ( -2.035 -1.175 11.526) 11.763 12.690 ( 6.362 3.673 -2.703) 7.827 12.930 ( -1.822 -1.052 -1.991) 2.896 13.245 ( 1.589 0.917 -9.228) 9.408 13.413 ( 7.926 4.576 -3.081) 9.657 13.500 ( 13.997 8.081 -2.106) 16.300 13.667 ( 4.934 2.849 -3.985) 6.953 14.029 ( -10.876 -6.279 1.872) 12.698 14.149 ( -6.207 -3.583 3.182) 7.841 14.163 ( -13.119 -7.574 -4.024) 15.673 14.254 ( -8.562 -4.943 -1.308) 9.973 15.164 ( 7.138 4.121 3.239) 8.856 15.166 ( -0.802 -0.463 3.724) 3.837 15.372 ( -2.474 -1.428 -0.203) 2.864 15.689 ( 0.369 0.213 2.013) 2.058 15.786 ( 5.778 3.336 -18.759) 19.910 16.129 ( 0.350 0.202 -23.967) 23.970 17.624 ( 4.096 2.365 15.082) 15.806 17.656 ( 1.897 1.095 3.335) 3.990 17.743 ( 3.261 1.883 6.355) 7.387 18.029 ( -4.876 -2.815 10.602) 12.005 18.101 ( 2.931 1.692 -3.685) 5.003 18.182 ( 4.473 2.583 -0.625) 5.203 18.333 ( -1.223 -0.706 11.043) 11.133 18.492 ( 11.446 6.609 -2.051) 13.375 18.575 ( 3.582 2.068 10.004) 10.825 18.916 ( -8.400 -4.850 6.074) 11.444 19.038 ( -3.970 -2.292 -5.389) 7.075 19.536 ( -19.454 -11.232 -10.169) 24.658 ======================= Grid point 114 (20/42) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.146 ( -0.000 -0.000 -5.013) 5.013 3.201 ( -0.000 -0.000 0.128) 0.128 3.252 ( 0.000 0.000 2.570) 2.570 3.281 ( 0.000 0.000 -5.794) 5.794 3.392 ( 0.000 0.000 -3.735) 3.735 3.481 ( 0.000 0.000 -1.786) 1.786 3.746 ( 0.000 0.000 1.948) 1.948 3.859 ( 0.000 0.000 0.667) 0.667 3.911 ( 0.000 0.000 -7.866) 7.866 3.938 ( -0.000 -0.000 -11.277) 11.277 4.119 ( 0.000 0.000 -8.385) 8.385 4.172 ( 0.000 0.000 -8.659) 8.659 4.698 ( -0.000 -0.000 6.827) 6.827 4.708 ( 0.000 0.000 5.205) 5.205 4.758 ( 0.000 0.000 10.439) 10.439 4.849 ( -0.000 -0.000 1.264) 1.264 4.865 ( 0.000 0.000 -1.133) 1.133 4.991 ( 0.000 0.000 -2.564) 2.564 5.120 ( 0.000 0.000 15.547) 15.547 5.339 ( 0.000 0.000 23.499) 23.499 5.605 ( 0.000 0.000 12.118) 12.118 5.704 ( -0.000 -0.000 18.160) 18.160 6.020 ( -0.000 -0.000 2.343) 2.343 6.281 ( -0.000 -0.000 -16.074) 16.074 6.394 ( 0.000 0.000 -8.667) 8.667 6.427 ( 0.000 0.000 -9.793) 9.793 6.625 ( 0.000 0.000 -14.680) 14.680 6.793 ( -0.000 -0.000 -19.268) 19.268 7.244 ( -0.000 -0.000 10.479) 10.479 7.288 ( 0.000 0.000 12.361) 12.361 7.617 ( -0.000 -0.000 2.500) 2.500 7.677 ( 0.000 0.000 -4.729) 4.729 7.759 ( 0.000 0.000 1.918) 1.918 8.017 ( 0.000 0.000 -1.941) 1.941 8.498 ( 0.000 0.000 5.744) 5.744 8.697 ( 0.000 0.000 -3.594) 3.594 8.867 ( 0.000 0.000 -3.894) 3.894 9.084 ( 0.000 0.000 1.206) 1.206 9.287 ( -0.000 -0.000 7.154) 7.154 9.302 ( 0.000 0.000 5.149) 5.149 9.302 ( 0.000 0.000 -4.001) 4.001 9.472 ( 0.000 0.000 -8.770) 8.770 9.692 ( 0.000 0.000 -8.482) 8.482 9.729 ( 0.000 0.000 4.891) 4.891 9.829 ( -0.000 -0.000 10.442) 10.442 9.879 ( 0.000 0.000 -2.544) 2.544 9.932 ( 0.000 0.000 30.466) 30.466 9.996 ( -0.000 -0.000 -21.428) 21.428 10.159 ( 0.000 0.000 24.635) 24.635 10.320 ( -0.000 -0.000 -11.864) 11.864 10.897 ( 0.000 0.000 23.130) 23.130 11.203 ( 0.000 0.000 2.845) 2.845 11.240 ( -0.000 -0.000 -10.358) 10.358 11.353 ( 0.000 0.000 -0.920) 0.920 11.375 ( 0.000 0.000 0.037) 0.037 11.457 ( 0.000 0.000 -15.790) 15.790 11.618 ( 0.000 0.000 -12.555) 12.555 11.754 ( 0.000 0.000 -6.315) 6.315 11.779 ( 0.000 0.000 -0.259) 0.259 11.809 ( 0.000 0.000 -7.700) 7.700 12.491 ( 0.000 0.000 10.325) 10.325 12.578 ( 0.000 0.000 9.902) 9.902 12.775 ( 0.000 0.000 -2.199) 2.199 12.890 ( 0.000 0.000 -3.492) 3.492 13.267 ( 0.000 0.000 -5.806) 5.806 13.501 ( 0.000 0.000 -0.177) 0.177 13.770 ( 0.000 0.000 -2.440) 2.440 13.807 ( -0.000 -0.000 -10.268) 10.268 13.856 ( -0.000 -0.000 -0.268) 0.268 13.886 ( 0.000 0.000 -0.957) 0.957 14.074 ( 0.000 0.000 2.476) 2.476 14.143 ( 0.000 0.000 -0.489) 0.489 15.153 ( 0.000 0.000 5.071) 5.071 15.257 ( 0.000 0.000 4.670) 4.670 15.330 ( 0.000 0.000 -1.853) 1.853 15.693 ( 0.000 0.000 2.524) 2.524 15.858 ( 0.000 0.000 -23.286) 23.286 16.125 ( 0.000 0.000 -19.344) 19.344 17.672 ( 0.000 0.000 11.710) 11.710 17.677 ( 0.000 0.000 3.496) 3.496 17.822 ( -0.000 -0.000 23.160) 23.160 17.918 ( 0.000 0.000 6.848) 6.848 18.124 ( 0.000 0.000 -2.379) 2.379 18.250 ( 0.000 0.000 -0.948) 0.948 18.315 ( 0.000 0.000 8.020) 8.020 18.626 ( 0.000 0.000 -2.194) 2.194 18.709 ( -0.000 -0.000 3.230) 3.230 18.747 ( 0.000 0.000 4.947) 4.947 19.100 ( -0.000 -0.000 -8.320) 8.320 19.195 ( 0.000 0.000 -8.739) 8.739 ======================= Grid point 121 (21/42) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 16.285 28.207 8.947) 33.777 1.450 ( 12.831 22.225 25.472) 36.158 2.602 ( 3.635 6.296 -34.467) 35.226 2.728 ( 6.367 11.028 -27.542) 30.343 2.798 ( 24.512 42.455 47.460) 68.233 3.310 ( 1.796 3.111 4.041) 5.407 3.559 ( 0.667 1.156 -4.307) 4.509 3.707 ( 2.109 3.654 12.799) 13.477 3.805 ( 3.858 6.682 13.849) 15.854 4.218 ( 2.418 4.189 -4.610) 6.682 4.257 ( 7.387 12.794 10.388) 18.060 4.294 ( 2.210 3.828 -5.838) 7.323 4.716 ( -2.259 -3.912 -0.293) 4.527 4.757 ( -1.487 -2.576 -3.345) 4.476 4.827 ( -8.821 -15.278 4.004) 18.090 4.904 ( -2.896 -5.016 -8.691) 10.444 5.024 ( -5.843 -10.120 -3.462) 12.187 5.101 ( 8.298 14.373 -40.510) 43.778 5.702 ( -6.193 -10.727 2.260) 12.591 5.723 ( -6.773 -11.731 3.164) 13.910 5.864 ( -3.664 -6.346 -2.224) 7.658 5.907 ( -3.843 -6.656 -5.560) 9.486 6.290 ( -9.124 -15.804 9.326) 20.494 6.316 ( -7.765 -13.450 10.789) 18.910 6.891 ( -0.275 -0.476 20.319) 20.326 6.910 ( -4.528 -7.842 -14.535) 17.125 6.949 ( -3.277 -5.677 -7.069) 9.640 7.009 ( -0.968 -1.677 -2.681) 3.307 7.236 ( -2.288 -3.963 4.757) 6.601 7.437 ( -1.933 -3.348 -2.248) 4.472 7.590 ( -3.527 -6.109 10.655) 12.779 7.703 ( 0.151 0.261 2.953) 2.969 7.715 ( 0.664 1.150 10.226) 10.312 8.100 ( 0.568 0.983 10.910) 10.969 8.164 ( 0.808 1.400 4.655) 4.927 8.593 ( 0.127 0.221 -16.596) 16.598 8.723 ( 2.172 3.763 -11.031) 11.856 8.869 ( 5.294 9.170 -11.022) 15.284 9.082 ( 0.293 0.507 0.933) 1.101 9.292 ( -1.888 -3.270 -6.983) 7.939 9.478 ( 0.394 0.682 10.870) 10.899 9.505 ( -0.652 -1.130 1.200) 1.773 9.635 ( -0.565 -0.978 -0.255) 1.158 9.686 ( 0.554 0.960 2.549) 2.780 9.917 ( -1.188 -2.058 4.330) 4.939 10.062 ( -2.961 -5.128 5.803) 8.291 10.188 ( -1.839 -3.186 -2.576) 4.491 10.259 ( -3.651 -6.324 16.969) 18.473 10.319 ( -1.712 -2.966 2.098) 4.016 10.562 ( 5.308 9.194 -3.895) 11.308 10.715 ( 4.948 8.571 -5.980) 11.563 10.936 ( -1.530 -2.650 -8.164) 8.718 11.170 ( -0.199 -0.345 -10.096) 10.104 11.208 ( -0.484 -0.838 12.242) 12.280 11.619 ( -1.262 -2.186 -18.185) 18.359 11.699 ( -1.161 -2.011 -2.958) 3.761 11.826 ( -0.968 -1.677 0.446) 1.987 11.895 ( -1.030 -1.784 -2.333) 3.112 11.950 ( -0.892 -1.546 -1.497) 2.330 11.965 ( -3.089 -5.350 1.670) 6.400 12.294 ( 7.801 13.512 3.296) 15.946 12.319 ( 8.047 13.938 8.955) 18.418 12.536 ( -0.583 -1.010 -9.173) 9.246 12.863 ( -3.545 -6.140 0.386) 7.100 13.127 ( 1.912 3.311 -13.818) 14.337 13.140 ( 1.485 2.572 7.843) 8.387 13.311 ( -2.145 -3.715 -5.113) 6.674 13.489 ( 1.469 2.545 -5.553) 6.283 14.438 ( 8.129 14.080 1.373) 16.316 14.566 ( -3.454 -5.982 1.590) 7.088 14.614 ( -6.080 -10.531 2.740) 12.465 14.721 ( -4.802 -8.317 -1.606) 9.736 14.764 ( -2.840 -4.918 -0.907) 5.751 14.971 ( 7.389 12.798 -14.705) 20.848 15.448 ( 1.190 2.061 -0.294) 2.398 15.486 ( 1.515 2.624 -1.676) 3.463 15.659 ( 0.435 0.754 -2.792) 2.925 15.769 ( 9.730 16.852 -29.165) 35.061 17.460 ( 1.091 1.889 3.745) 4.334 17.472 ( 1.005 1.741 4.111) 4.576 17.624 ( 3.782 6.550 -2.146) 7.862 17.647 ( 4.396 7.615 -2.341) 9.099 18.022 ( 0.676 1.171 1.553) 2.059 18.055 ( 1.778 3.079 1.060) 3.710 18.105 ( 1.544 2.674 -1.388) 3.385 18.121 ( 2.146 3.716 -1.306) 4.486 19.101 ( -5.198 -9.003 12.535) 16.284 19.405 ( -5.069 -8.781 -1.052) 10.193 19.553 ( -16.012 -27.734 48.340) 57.986 20.516 ( -9.687 -16.778 -4.426) 19.872 ======================= Grid point 122 (22/42) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 21.695 26.357 -0.078) 34.138 1.935 ( 21.195 20.363 15.873) 33.404 2.770 ( 6.985 10.326 -32.581) 34.884 2.995 ( 12.749 10.836 -24.304) 29.507 3.384 ( 2.880 3.672 2.912) 5.501 3.581 ( 0.543 0.840 -4.076) 4.197 3.637 ( 28.003 33.431 34.429) 55.562 3.785 ( 2.916 5.405 9.662) 11.448 3.965 ( 7.938 6.307 12.805) 16.333 4.232 ( -4.181 -5.912 -5.621) 9.167 4.300 ( 0.813 0.141 -2.883) 2.999 4.404 ( -8.511 -10.581 3.983) 14.151 4.482 ( -12.167 -10.199 4.978) 16.638 4.579 ( 6.053 7.327 14.640) 17.455 4.660 ( -3.174 -7.719 0.126) 8.347 4.774 ( -11.025 -10.233 -4.827) 15.798 5.131 ( 14.126 15.852 -4.554) 21.716 5.374 ( -7.376 -5.370 -0.671) 9.149 5.442 ( -4.942 -5.913 -5.123) 9.254 5.581 ( 2.896 -1.403 -17.382) 17.677 5.623 ( -15.447 -10.952 -5.824) 19.811 5.718 ( -1.941 -5.496 -11.463) 12.860 6.007 ( -10.182 -12.245 10.516) 19.084 6.131 ( -1.379 -5.596 8.973) 10.665 6.689 ( -9.704 -8.537 -14.946) 19.760 6.791 ( -6.131 -5.914 -12.349) 15.002 6.904 ( -4.130 -1.963 3.957) 6.047 6.947 ( -1.692 1.334 5.627) 6.026 7.146 ( -0.859 -6.407 5.537) 8.511 7.361 ( -3.202 -3.047 0.227) 4.426 7.513 ( -1.581 -2.181 8.724) 9.130 7.684 ( -2.963 3.164 2.079) 4.808 7.810 ( 3.235 3.706 2.420) 5.482 8.134 ( 2.525 5.312 10.776) 12.277 8.244 ( 7.169 -5.566 -1.718) 9.237 8.602 ( -2.355 8.921 -6.964) 11.560 8.759 ( 0.981 -1.085 -9.386) 9.499 9.029 ( 4.619 4.607 -6.441) 9.167 9.103 ( 4.019 -2.195 -3.367) 5.684 9.285 ( -0.523 4.180 -4.013) 5.818 9.456 ( -2.757 -2.925 2.782) 4.888 9.505 ( 1.448 1.423 7.497) 7.767 9.615 ( -3.262 2.355 -0.768) 4.096 9.719 ( 3.837 -0.908 -2.527) 4.683 9.858 ( -4.570 0.202 6.958) 8.327 9.984 ( -2.587 -1.695 11.920) 12.314 10.073 ( -4.028 -8.523 14.103) 16.964 10.140 ( -1.553 -7.586 10.743) 13.243 10.259 ( -2.852 -1.911 1.826) 3.889 10.733 ( 0.237 7.462 -6.082) 9.630 10.846 ( 4.258 -4.544 -9.088) 11.017 10.925 ( 4.526 2.567 6.207) 8.099 11.092 ( -2.996 2.200 1.027) 3.856 11.200 ( 0.131 -0.837 8.911) 8.951 11.586 ( -2.720 -2.588 -10.901) 11.529 11.631 ( -2.414 -3.202 -8.465) 9.367 11.787 ( -5.575 -6.148 -0.463) 8.312 11.809 ( 0.005 -1.173 -6.660) 6.762 11.860 ( -2.565 -5.101 -1.872) 6.008 11.912 ( -2.557 -1.415 -7.718) 8.253 12.509 ( 2.083 12.178 0.297) 12.359 12.529 ( 0.344 3.411 -2.095) 4.017 12.669 ( 13.301 5.809 0.943) 14.544 12.752 ( -0.019 -0.383 4.540) 4.556 13.146 ( -0.388 -1.613 -7.776) 7.951 13.205 ( 2.322 3.645 1.084) 4.456 13.285 ( 2.011 0.191 -5.256) 5.631 13.546 ( 2.318 2.827 -5.668) 6.745 14.376 ( -8.149 -9.379 3.626) 12.942 14.402 ( -7.816 -8.634 3.597) 12.189 14.491 ( -6.065 -8.294 -2.162) 10.500 14.536 ( -7.240 -8.843 -1.750) 11.562 14.851 ( 9.510 10.158 3.166) 14.270 15.180 ( 3.210 9.985 -7.118) 12.676 15.437 ( -0.817 -1.991 0.373) 2.184 15.570 ( 4.253 2.968 -5.729) 7.727 15.671 ( 0.527 0.287 -0.621) 0.863 16.015 ( 6.149 5.964 -32.796) 33.896 17.502 ( 1.702 2.891 8.127) 8.792 17.532 ( 3.909 0.705 5.100) 6.464 17.726 ( -0.067 9.276 -1.837) 9.456 17.843 ( 10.030 5.200 -4.778) 12.267 18.058 ( 1.603 1.690 2.517) 3.429 18.131 ( 0.639 5.122 0.224) 5.166 18.167 ( 4.732 4.176 0.065) 6.312 18.220 ( 5.267 3.370 -0.895) 6.316 18.808 ( -12.360 -15.341 36.444) 41.428 19.155 ( -6.738 -9.411 13.325) 17.650 19.290 ( -7.421 -5.926 0.069) 9.497 20.139 ( -15.089 -17.382 -8.548) 24.554 ======================= Grid point 123 (23/42) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 23.079 15.841 10.673) 29.958 2.530 ( 22.246 22.021 -3.086) 31.454 3.022 ( 10.046 12.000 -25.544) 29.957 3.333 ( 15.656 7.975 -18.595) 25.583 3.461 ( 1.890 3.769 -0.682) 4.271 3.566 ( -3.251 -0.921 -4.425) 5.567 3.827 ( 0.564 1.811 3.327) 3.829 3.950 ( -9.336 -11.382 2.865) 14.997 4.001 ( -14.676 -13.011 4.983) 20.236 4.109 ( 3.422 1.961 8.856) 9.694 4.190 ( -0.790 -4.546 0.112) 4.615 4.388 ( -6.342 -8.148 -4.952) 11.451 4.482 ( -5.181 -3.105 -2.178) 6.420 4.514 ( 5.723 3.378 -2.026) 6.948 4.605 ( 22.904 21.160 21.829) 38.064 4.844 ( 4.060 9.374 20.746) 23.124 5.072 ( -9.711 -8.380 4.528) 13.602 5.190 ( -6.562 -12.972 5.778) 15.643 5.240 ( -12.944 -9.679 -3.102) 16.458 5.356 ( -10.617 -10.073 -2.129) 14.789 5.637 ( -7.590 -2.532 5.969) 9.982 5.647 ( 8.916 10.089 -1.272) 13.524 5.983 ( 8.258 -5.303 -2.088) 10.034 6.211 ( 8.818 14.943 -16.958) 24.261 6.455 ( -9.479 -6.934 -7.889) 14.148 6.641 ( -9.161 -3.178 -5.573) 11.183 6.703 ( -10.939 -1.065 -10.728) 15.359 6.994 ( -1.617 4.058 -1.025) 4.487 7.115 ( 4.232 -6.759 7.224) 10.760 7.323 ( 3.307 0.699 2.338) 4.109 7.460 ( -4.596 0.193 5.929) 7.504 7.668 ( -0.622 0.104 3.654) 3.708 7.858 ( -2.083 4.591 0.712) 5.092 8.188 ( -0.537 -3.190 -8.641) 9.226 8.328 ( 8.002 -1.158 9.244) 12.282 8.656 ( -1.087 5.739 -4.142) 7.160 8.787 ( 2.408 3.714 -4.161) 6.075 9.087 ( 1.662 -1.002 -2.211) 2.942 9.205 ( 6.221 2.314 -4.927) 8.266 9.325 ( 1.781 1.360 -3.481) 4.140 9.374 ( -3.337 -1.923 5.540) 6.747 9.509 ( -5.154 0.046 5.319) 7.407 9.593 ( -0.086 5.835 -2.165) 6.224 9.726 ( -1.604 -2.088 4.102) 4.874 9.829 ( -0.034 -0.554 4.026) 4.064 9.938 ( -1.590 -0.620 20.098) 20.170 9.987 ( 0.900 -3.228 4.923) 5.955 10.051 ( -1.221 -4.321 2.515) 5.147 10.191 ( -2.878 -1.737 7.022) 7.786 10.568 ( -10.611 -9.928 -10.773) 18.089 10.915 ( -1.475 -1.835 18.681) 18.828 11.002 ( 6.916 5.008 -4.753) 9.772 11.188 ( 4.265 4.131 -0.953) 6.014 11.256 ( 6.304 1.973 -2.411) 7.032 11.468 ( -5.871 -3.442 -0.924) 6.867 11.557 ( -3.798 -4.811 -6.149) 8.682 11.642 ( -3.269 -5.110 -4.341) 7.460 11.773 ( -1.201 -3.363 -4.908) 6.070 11.804 ( -0.795 -1.801 -10.500) 10.683 11.856 ( -2.357 -1.126 -8.240) 8.645 12.527 ( -1.135 1.593 4.007) 4.459 12.602 ( -0.737 -1.525 10.125) 10.266 12.715 ( 0.216 11.379 -1.258) 11.450 12.955 ( 1.799 3.554 -3.647) 5.401 13.181 ( 7.354 -1.041 -8.120) 11.005 13.298 ( 6.843 4.659 -5.742) 10.075 13.378 ( 7.377 2.926 1.149) 8.019 13.621 ( 3.624 2.774 -5.032) 6.793 14.134 ( -9.907 -8.735 2.517) 13.446 14.207 ( -6.695 -6.668 3.201) 9.977 14.256 ( -9.332 -11.380 -2.503) 14.928 14.323 ( -7.727 -8.800 -1.459) 11.801 15.087 ( 7.720 6.944 3.277) 10.888 15.253 ( -3.872 7.816 -0.262) 8.726 15.400 ( -1.812 -1.005 0.124) 2.076 15.678 ( 1.930 0.050 -1.465) 2.423 15.697 ( 6.332 1.404 -10.801) 12.599 16.101 ( 1.978 -0.728 -27.137) 27.219 17.564 ( 2.829 0.952 11.048) 11.444 17.611 ( 4.864 1.546 8.848) 10.214 17.797 ( -1.787 8.690 -0.336) 8.878 18.027 ( 5.182 1.651 -2.132) 5.842 18.081 ( -0.041 0.343 5.841) 5.851 18.164 ( 0.580 2.989 0.374) 3.068 18.327 ( 2.925 2.006 4.601) 5.809 18.367 ( 10.717 7.566 -0.783) 13.142 18.558 ( -2.473 -4.502 21.665) 22.265 18.977 ( -6.101 -7.262 5.489) 10.958 19.109 ( -7.567 -4.699 -2.536) 9.262 19.710 ( -16.834 -16.127 -10.134) 25.419 ======================= Grid point 124 (24/42) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( 22.272 11.351 5.681) 25.635 3.043 ( 17.102 15.153 -2.450) 22.980 3.296 ( 8.898 8.504 -14.325) 18.886 3.389 ( -10.578 -5.790 -2.038) 12.230 3.428 ( -10.178 -2.130 -3.856) 11.091 3.582 ( -12.628 -9.986 4.482) 16.712 3.676 ( 10.510 2.693 -9.758) 14.592 3.794 ( 1.595 -4.597 1.313) 5.040 3.860 ( 0.798 0.513 -1.263) 1.580 4.027 ( -7.159 -6.527 -6.292) 11.552 4.113 ( -1.859 -4.915 -8.494) 9.988 4.199 ( -5.557 -5.084 -8.997) 11.733 4.527 ( 11.447 4.356 6.573) 13.900 4.707 ( 9.622 3.565 0.397) 10.269 4.772 ( -2.769 -4.228 7.350) 8.919 4.840 ( -8.930 -9.226 4.801) 13.708 4.946 ( -7.633 -4.907 4.959) 10.341 5.009 ( -5.628 -5.227 -2.760) 8.161 5.163 ( -3.402 -1.052 13.612) 14.070 5.381 ( 11.427 13.222 19.668) 26.310 5.426 ( 6.091 11.202 20.609) 24.235 5.919 ( -3.698 -2.269 4.475) 6.233 6.002 ( -5.185 -4.632 2.980) 7.564 6.161 ( 4.477 -0.977 -2.174) 5.072 6.405 ( -11.863 -4.094 -12.129) 17.453 6.565 ( 0.442 9.202 -12.387) 15.437 6.648 ( 3.327 9.938 -17.507) 20.404 6.914 ( -10.102 2.661 -13.338) 16.942 7.146 ( 6.670 -6.538 9.750) 13.501 7.351 ( -6.717 1.390 10.687) 12.698 7.493 ( 9.791 -0.575 0.197) 9.810 7.685 ( 2.326 3.280 -0.703) 4.082 7.835 ( -5.439 2.683 -0.706) 6.106 8.082 ( -6.164 -1.753 -5.888) 8.702 8.428 ( 5.538 -3.692 6.154) 9.065 8.685 ( 1.292 0.313 -5.563) 5.720 8.884 ( 1.392 6.420 -0.542) 6.592 9.091 ( -0.330 -0.347 0.552) 0.731 9.258 ( 0.057 -1.068 0.524) 1.191 9.290 ( -1.826 -2.654 5.003) 5.950 9.397 ( 0.297 2.745 0.596) 2.824 9.437 ( -1.082 1.102 -1.116) 1.906 9.681 ( 1.094 1.162 -3.207) 3.582 9.707 ( 2.798 1.816 2.279) 4.041 9.836 ( 1.583 1.784 5.571) 6.061 9.906 ( -4.515 0.167 0.198) 4.522 9.929 ( 0.232 0.389 26.627) 26.631 10.049 ( -2.181 -1.706 -15.343) 15.591 10.138 ( -0.672 -2.878 16.317) 16.582 10.330 ( -4.793 -5.899 -8.835) 11.655 10.884 ( 0.139 -1.800 22.645) 22.717 11.138 ( 5.767 1.635 -0.731) 6.039 11.252 ( -0.152 -1.559 -5.872) 6.077 11.326 ( 1.628 -2.390 -6.790) 7.380 11.380 ( -1.456 -0.867 -0.775) 1.863 11.461 ( -1.533 -1.676 -9.564) 9.830 11.596 ( 1.051 -2.206 -8.380) 8.729 11.744 ( 0.855 -1.743 -5.372) 5.712 11.767 ( -1.164 -1.988 -6.004) 6.431 11.819 ( -0.879 -0.692 -7.001) 7.090 12.511 ( -1.661 1.214 10.419) 10.620 12.592 ( -0.558 1.287 11.142) 11.230 12.817 ( -0.534 8.279 -3.190) 8.889 12.940 ( -3.567 2.301 -3.430) 5.457 13.248 ( 1.995 -0.184 -6.427) 6.731 13.451 ( 5.600 -0.330 -1.521) 5.812 13.624 ( 15.702 3.752 -4.318) 16.712 13.725 ( 5.737 3.027 -3.668) 7.452 13.907 ( -7.783 -6.363 0.076) 10.053 13.969 ( -10.449 -11.645 -2.602) 15.861 14.084 ( -2.872 -3.083 1.959) 4.646 14.146 ( -3.513 -5.843 -0.535) 6.838 15.220 ( 0.108 4.834 3.129) 5.760 15.251 ( -1.334 4.668 3.353) 5.900 15.359 ( -2.725 0.974 -0.895) 3.029 15.688 ( 0.412 -0.203 1.938) 1.991 15.817 ( 4.937 -0.072 -20.663) 21.245 16.096 ( 0.982 -3.737 -19.947) 20.318 17.601 ( 1.871 -1.419 9.807) 10.084 17.730 ( 6.286 3.302 16.592) 18.048 17.824 ( -4.020 5.476 6.367) 9.311 17.949 ( -4.850 -4.645 11.474) 13.295 18.129 ( 0.724 1.454 -1.895) 2.496 18.235 ( 2.912 2.245 -1.369) 3.924 18.340 ( -1.570 2.425 6.835) 7.421 18.586 ( 6.570 3.038 -1.306) 7.355 18.644 ( 7.122 4.627 3.290) 9.108 18.809 ( -6.698 -5.809 4.410) 9.902 19.023 ( 3.823 0.445 -6.453) 7.514 19.298 ( -14.703 -13.128 -9.328) 21.807 ======================= Grid point 132 (25/42) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 12.624 21.866 15.048) 29.393 2.447 ( 16.233 28.116 -5.087) 32.862 3.009 ( 8.075 13.986 -27.459) 31.855 3.222 ( 7.378 12.779 -20.498) 25.257 3.464 ( 2.538 4.396 0.594) 5.110 3.588 ( -0.186 -0.322 -4.149) 4.165 3.831 ( 1.276 2.210 3.049) 3.976 3.971 ( -6.978 -12.086 1.443) 14.030 4.062 ( -7.376 -12.775 6.980) 16.320 4.092 ( -0.729 -1.262 8.465) 8.589 4.167 ( -1.936 -3.354 3.178) 5.010 4.391 ( -1.813 -3.140 -1.063) 3.778 4.470 ( 3.192 5.529 -1.355) 6.527 4.510 ( 13.476 23.342 19.963) 33.541 4.543 ( -6.863 -11.887 -5.757) 14.884 4.856 ( 6.819 11.811 21.472) 25.437 5.144 ( -9.253 -16.026 4.762) 19.108 5.149 ( -5.269 -9.127 5.648) 11.957 5.332 ( -7.872 -13.635 -5.232) 16.591 5.373 ( -9.567 -16.570 -4.947) 19.763 5.586 ( 10.694 18.522 -7.387) 22.628 5.787 ( -0.560 -0.969 0.762) 1.354 5.820 ( -5.617 -9.729 12.478) 16.790 6.201 ( 10.191 17.652 -17.987) 27.184 6.517 ( -5.056 -8.757 -14.240) 17.465 6.696 ( -2.739 -4.745 -8.603) 10.200 6.847 ( -2.574 -4.458 -0.375) 5.161 6.992 ( -4.413 -7.644 5.949) 10.644 7.038 ( 4.020 6.963 3.514) 8.775 7.300 ( -2.196 -3.803 -0.424) 4.412 7.469 ( -0.429 -0.743 8.379) 8.423 7.742 ( 0.837 1.449 -6.502) 6.714 7.891 ( 2.022 3.503 2.048) 4.534 8.161 ( -0.901 -1.560 -8.092) 8.290 8.229 ( 1.650 2.858 11.607) 12.067 8.726 ( -0.979 -1.696 -9.149) 9.356 8.768 ( 4.626 8.012 -0.563) 9.268 9.085 ( 0.850 1.473 0.468) 1.764 9.134 ( 2.747 4.758 -4.711) 7.237 9.323 ( -0.146 -0.253 -2.047) 2.068 9.398 ( -1.651 -2.860 6.159) 6.989 9.537 ( 1.097 1.901 5.641) 6.053 9.683 ( -0.473 -0.819 0.398) 1.026 9.693 ( 1.126 1.950 -2.607) 3.445 9.877 ( 0.703 1.217 3.087) 3.392 9.885 ( -2.944 -5.099 16.111) 17.153 9.970 ( -0.838 -1.452 10.594) 10.726 10.037 ( -2.251 -3.898 12.269) 13.068 10.208 ( -2.023 -3.504 -0.606) 4.091 10.604 ( -7.381 -12.784 -12.504) 19.346 10.923 ( -1.479 -2.562 16.343) 16.609 10.963 ( 5.154 8.927 -6.393) 12.129 11.182 ( 3.813 6.604 -5.503) 9.404 11.202 ( 0.440 0.762 8.553) 8.598 11.520 ( -4.094 -7.091 -0.504) 8.203 11.546 ( -1.255 -2.173 -7.897) 8.286 11.650 ( -4.479 -7.758 -2.470) 9.292 11.757 ( -2.462 -4.264 -4.910) 6.953 11.803 ( -0.336 -0.582 -11.380) 11.400 11.873 ( -1.555 -2.694 -9.300) 9.807 12.554 ( 1.209 2.094 4.286) 4.921 12.598 ( -1.529 -2.648 10.692) 11.120 12.841 ( 4.724 8.183 -1.811) 9.621 12.888 ( 8.041 13.927 -6.452) 17.328 13.096 ( -1.353 -2.344 -6.449) 6.994 13.291 ( 2.863 4.960 6.737) 8.842 13.310 ( 1.481 2.565 -10.286) 10.704 13.604 ( 1.871 3.240 -5.697) 6.816 14.176 ( -6.454 -11.178 2.654) 13.178 14.235 ( -4.866 -8.428 3.137) 10.225 14.274 ( -7.706 -13.348 -1.745) 15.511 14.344 ( -6.217 -10.767 -1.298) 12.501 15.054 ( 5.667 9.816 3.310) 11.808 15.370 ( 5.001 8.661 -7.237) 12.345 15.394 ( -1.263 -2.188 1.891) 3.155 15.611 ( 1.198 2.075 -7.043) 7.440 15.676 ( 0.178 0.308 0.350) 0.499 16.076 ( 0.282 0.488 -28.739) 28.745 17.553 ( 1.238 2.145 10.165) 10.463 17.567 ( 1.773 3.071 9.324) 9.976 17.911 ( 4.241 7.346 -3.776) 9.285 17.936 ( 3.687 6.385 -4.327) 8.549 18.086 ( -0.446 -0.773 9.039) 9.083 18.185 ( 0.509 0.882 2.391) 2.599 18.298 ( 4.281 7.415 -0.546) 8.580 18.314 ( 4.841 8.385 -0.529) 9.697 18.559 ( -4.760 -8.245 26.800) 28.441 18.991 ( -4.792 -8.300 4.650) 10.652 19.155 ( -4.537 -7.858 -0.839) 9.112 19.773 ( -11.720 -20.300 -9.970) 25.473 ======================= Grid point 133 (26/42) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.751 ( 16.775 15.393 11.464) 25.491 2.944 ( 14.851 20.195 -4.273) 25.429 3.271 ( 6.768 13.020 -19.372) 24.302 3.438 ( 4.079 2.390 -7.694) 9.030 3.517 ( -1.256 -0.995 -4.719) 4.983 3.577 ( 0.699 4.023 -8.355) 9.299 3.681 ( -11.935 -13.126 6.444) 18.875 3.740 ( -4.370 -12.988 5.530) 14.777 3.854 ( 0.321 0.136 -3.117) 3.136 4.051 ( -3.857 -6.061 -4.174) 8.309 4.092 ( -2.695 -6.688 -6.039) 9.405 4.232 ( -5.411 -7.617 -8.299) 12.496 4.439 ( 3.085 1.862 4.084) 5.446 4.606 ( 6.461 5.189 -1.126) 8.363 4.783 ( -3.069 -4.662 8.686) 10.325 4.866 ( -7.203 -11.720 5.220) 14.714 4.999 ( -5.264 -6.426 4.018) 9.228 5.065 ( -9.212 -11.094 -2.953) 14.720 5.183 ( 1.337 2.294 12.618) 12.894 5.277 ( 19.546 27.955 21.489) 40.315 5.569 ( -11.720 -1.994 17.153) 20.870 5.784 ( 5.562 -11.102 12.960) 17.948 5.956 ( 11.031 15.108 -10.307) 21.358 6.316 ( -12.984 -3.681 -3.833) 14.029 6.507 ( 0.214 -0.646 -6.315) 6.352 6.655 ( 0.075 9.683 -16.426) 19.067 6.732 ( -4.962 7.213 -8.322) 12.079 6.930 ( 6.302 -10.767 6.160) 13.914 7.092 ( -5.807 5.488 -3.414) 8.688 7.299 ( 8.922 -6.396 -0.034) 10.978 7.497 ( -2.113 6.375 3.335) 7.499 7.735 ( -3.715 6.495 -3.701) 8.347 7.914 ( -0.602 -0.276 -2.621) 2.704 8.122 ( -1.783 -3.071 -9.829) 10.451 8.289 ( 5.018 -2.961 8.805) 10.558 8.683 ( -1.523 -1.229 -8.049) 8.284 8.918 ( 3.623 7.736 2.950) 9.038 9.105 ( -1.006 2.098 1.432) 2.732 9.232 ( 4.238 1.230 -1.904) 4.806 9.289 ( -1.452 -2.780 1.724) 3.579 9.362 ( -0.041 -0.611 7.467) 7.492 9.534 ( -3.416 1.183 4.025) 5.410 9.677 ( -0.938 -0.922 6.993) 7.116 9.700 ( 2.236 2.927 1.445) 3.957 9.858 ( -1.509 4.795 3.171) 5.943 9.921 ( 0.001 -0.193 17.609) 17.610 9.966 ( -1.540 -1.646 5.936) 6.350 9.997 ( 4.883 -0.431 -7.838) 9.245 10.136 ( -2.282 -3.599 5.162) 6.694 10.356 ( -7.275 -11.000 -11.844) 17.726 10.872 ( -1.123 -2.400 21.686) 21.847 11.084 ( 2.572 2.082 0.318) 3.324 11.228 ( 1.399 0.444 -5.400) 5.596 11.276 ( 2.274 -0.220 -11.450) 11.676 11.394 ( -2.559 -3.310 -0.564) 4.222 11.491 ( -4.332 -2.375 -4.787) 6.879 11.547 ( 1.024 -4.186 -4.232) 6.040 11.707 ( 0.485 -2.115 -6.047) 6.425 11.778 ( -1.607 -1.631 -8.916) 9.206 11.819 ( -1.265 -2.652 -8.375) 8.875 12.559 ( -1.769 1.731 12.373) 12.618 12.604 ( 1.291 1.842 11.740) 11.954 12.936 ( -1.415 9.121 -4.438) 10.242 13.021 ( -3.419 4.100 -4.742) 7.140 13.178 ( 9.030 1.144 -6.309) 11.075 13.359 ( 2.792 2.642 -4.468) 5.894 13.436 ( 9.845 2.691 0.375) 10.213 13.674 ( 3.343 2.756 -4.931) 6.564 13.960 ( -7.359 -9.568 0.376) 12.077 14.004 ( -8.610 -13.047 -1.071) 15.668 14.098 ( -3.361 -5.194 1.428) 6.349 14.146 ( -5.204 -9.061 -0.453) 10.459 15.207 ( 3.884 5.247 3.277) 7.305 15.346 ( -2.585 -0.340 2.358) 3.516 15.471 ( -4.041 10.022 -5.379) 12.071 15.676 ( 1.738 -0.104 -1.791) 2.498 15.702 ( 6.718 -0.558 -10.575) 12.541 16.046 ( -0.828 -4.919 -21.803) 22.367 17.586 ( 0.294 1.824 12.205) 12.344 17.644 ( 5.055 1.430 14.381) 15.311 17.959 ( -5.809 -2.551 16.339) 17.528 17.986 ( -2.866 4.190 -0.142) 5.078 18.096 ( 6.106 2.167 -3.046) 7.159 18.220 ( 1.238 2.354 -0.185) 2.666 18.402 ( 0.045 6.075 2.934) 6.747 18.511 ( 5.558 5.674 1.831) 8.151 18.555 ( 8.542 4.809 3.128) 10.289 18.836 ( -4.654 -7.285 3.051) 9.168 19.012 ( -3.780 -5.162 -3.336) 7.216 19.384 ( -12.877 -17.454 -9.429) 23.651 ======================= Grid point 134 (27/42) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.101 ( 1.072 -1.857 6.729) 7.063 3.238 ( -0.311 0.539 6.517) 6.547 3.268 ( -1.795 3.110 -1.184) 3.781 3.427 ( -2.734 4.736 -1.073) 5.573 3.428 ( -2.337 4.047 -11.067) 12.013 3.531 ( -1.612 2.792 -7.738) 8.382 3.612 ( 3.524 -6.103 4.380) 8.297 3.728 ( 3.785 -6.556 -8.074) 11.068 3.833 ( -0.098 0.169 -7.369) 7.371 3.964 ( 0.498 -0.863 -7.592) 7.657 4.039 ( 1.695 -2.935 -10.748) 11.270 4.115 ( 1.915 -3.316 -11.943) 12.542 4.584 ( 1.189 -2.059 5.820) 6.287 4.617 ( 1.186 -2.055 8.284) 8.617 4.734 ( 1.966 -3.405 3.979) 5.594 4.783 ( 1.676 -2.903 -0.368) 3.372 4.828 ( 0.340 -0.589 -1.117) 1.307 4.927 ( 1.784 -3.090 -1.263) 3.785 5.228 ( -2.958 5.124 20.956) 21.775 5.441 ( -1.434 2.484 20.867) 21.064 5.773 ( 5.553 -9.618 14.200) 18.027 5.847 ( -5.864 10.156 8.218) 14.320 5.881 ( -3.419 5.922 15.026) 16.509 6.268 ( -1.226 2.123 -11.496) 11.755 6.403 ( -4.216 7.302 -9.426) 12.647 6.609 ( -0.143 0.248 -3.245) 3.257 6.884 ( -4.623 8.006 -12.478) 15.530 6.898 ( 5.236 -9.069 1.619) 10.596 7.109 ( -4.127 7.149 -13.639) 15.943 7.361 ( 5.697 -9.868 0.395) 11.401 7.438 ( -4.914 8.511 7.983) 12.661 7.828 ( -3.766 6.524 -7.442) 10.589 7.863 ( -0.540 0.935 -3.171) 3.350 8.069 ( 0.528 -0.914 -8.370) 8.437 8.318 ( 3.663 -6.344 7.190) 10.264 8.665 ( 0.834 -1.444 -8.068) 8.239 9.002 ( -2.719 4.710 3.910) 6.698 9.095 ( -0.154 0.267 2.865) 2.882 9.258 ( 0.065 -0.112 4.274) 4.276 9.262 ( -0.627 1.086 0.526) 1.360 9.377 ( 1.664 -2.881 5.761) 6.653 9.502 ( -1.879 3.255 4.119) 5.576 9.661 ( -0.179 0.310 6.385) 6.395 9.793 ( -2.119 3.671 -2.706) 5.028 9.813 ( 1.322 -2.290 13.177) 13.439 9.934 ( -0.903 1.564 1.300) 2.225 9.978 ( -1.271 2.202 12.410) 12.667 10.026 ( 0.331 -0.574 -12.742) 12.759 10.082 ( 1.178 -2.041 7.046) 7.430 10.229 ( 2.397 -4.152 -8.488) 9.748 10.850 ( 0.837 -1.450 22.814) 22.875 11.108 ( 2.142 -3.709 6.452) 7.744 11.232 ( 0.035 -0.060 -12.765) 12.765 11.280 ( 1.221 -2.115 -8.670) 9.007 11.382 ( -0.708 1.225 -1.268) 1.900 11.431 ( 0.754 -1.307 -9.499) 9.618 11.541 ( 2.036 -3.526 -10.227) 11.007 11.726 ( 0.497 -0.861 -4.019) 4.140 11.732 ( 0.357 -0.618 -6.588) 6.627 11.794 ( 1.030 -1.784 -6.705) 7.014 12.555 ( -1.807 3.130 13.108) 13.597 12.625 ( -0.825 1.429 13.759) 13.857 12.976 ( -4.705 8.150 -4.328) 10.358 13.002 ( -1.775 3.074 -3.050) 4.680 13.252 ( -0.139 0.241 -6.606) 6.612 13.408 ( 1.628 -2.820 -2.494) 4.102 13.625 ( 2.878 -4.985 -3.021) 6.501 13.757 ( 0.589 -1.020 -4.247) 4.408 13.762 ( 3.310 -5.733 0.717) 6.658 13.828 ( 1.037 -1.797 -1.708) 2.687 14.037 ( 1.300 -2.252 0.392) 2.630 14.053 ( 1.729 -2.994 0.171) 3.461 15.279 ( -0.581 1.006 3.901) 4.070 15.307 ( -0.869 1.505 2.057) 2.693 15.478 ( -5.951 10.308 -4.611) 12.765 15.684 ( 0.135 -0.234 1.017) 1.052 15.788 ( 1.737 -3.009 -19.700) 20.004 15.996 ( 3.401 -5.891 -15.312) 16.755 17.597 ( -0.650 1.126 12.592) 12.659 17.736 ( 1.858 -3.218 21.680) 21.997 17.829 ( 1.166 -2.019 17.127) 17.285 18.001 ( -4.540 7.863 -4.125) 9.972 18.162 ( -0.909 1.575 -1.215) 2.187 18.246 ( 0.673 -1.166 -2.792) 3.100 18.426 ( -3.452 5.978 3.777) 7.869 18.623 ( -0.310 0.536 -0.469) 0.777 18.698 ( 1.585 -2.746 4.438) 5.455 18.726 ( -0.621 1.076 0.257) 1.268 19.032 ( 1.830 -3.170 -7.502) 8.347 19.070 ( 3.686 -6.384 -7.545) 10.549 ======================= Grid point 144 (28/42) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.028 ( 7.228 12.520 9.488) 17.292 3.248 ( 5.229 9.056 -1.302) 10.538 3.334 ( -5.297 -9.175 5.694) 12.028 3.470 ( 3.242 5.616 -7.320) 9.779 3.514 ( -0.462 -0.800 -1.439) 1.710 3.532 ( -2.030 -3.515 2.248) 4.640 3.561 ( -0.759 -1.314 -5.542) 5.746 3.640 ( -0.163 -0.283 -9.867) 9.872 3.846 ( -0.579 -1.004 -7.029) 7.124 3.960 ( -1.106 -1.915 -8.074) 8.371 3.991 ( -0.648 -1.123 -14.422) 14.480 4.089 ( -4.168 -7.219 -12.554) 15.069 4.525 ( 3.644 6.311 6.670) 9.879 4.663 ( -2.640 -4.572 5.333) 7.504 4.668 ( -3.117 -5.399 6.469) 8.984 4.726 ( 1.528 2.646 -0.957) 3.202 4.874 ( -4.009 -6.944 -2.022) 8.270 4.877 ( -2.562 -4.437 -0.697) 5.170 5.292 ( 3.821 6.617 20.897) 22.251 5.473 ( -4.548 -7.877 17.554) 19.771 5.647 ( -0.738 -1.279 20.217) 20.271 5.821 ( 14.298 24.766 14.258) 31.954 6.148 ( 0.047 0.082 -3.204) 3.206 6.220 ( -4.838 -8.380 -3.005) 10.132 6.490 ( 3.864 6.693 2.869) 8.244 6.705 ( -1.374 -2.381 -6.473) 7.033 6.710 ( -4.247 -7.355 -1.618) 8.646 6.989 ( 3.580 6.200 -9.560) 11.944 7.122 ( -3.128 -5.417 -1.336) 6.396 7.269 ( 5.767 9.989 -11.370) 16.196 7.614 ( 1.926 3.336 -1.454) 4.117 7.808 ( -4.460 -7.726 -1.355) 9.023 7.898 ( 4.803 8.319 -8.540) 12.853 8.058 ( -2.549 -4.416 -9.875) 11.113 8.251 ( -0.367 -0.636 8.142) 8.175 8.652 ( -0.775 -1.343 -8.794) 8.930 9.036 ( 2.526 4.376 5.268) 7.300 9.107 ( -1.259 -2.180 3.904) 4.645 9.266 ( 1.132 1.960 -0.314) 2.285 9.275 ( 0.433 0.749 2.126) 2.295 9.345 ( -0.456 -0.789 10.716) 10.755 9.523 ( -0.758 -1.313 5.150) 5.369 9.698 ( 1.301 2.253 13.130) 13.386 9.747 ( 0.949 1.643 9.188) 9.382 9.862 ( -1.513 -2.620 0.866) 3.147 9.953 ( 0.794 1.375 0.420) 1.642 9.982 ( 0.028 0.049 -6.200) 6.201 10.006 ( 2.005 3.472 3.821) 5.538 10.077 ( -1.447 -2.506 9.166) 9.612 10.190 ( -2.964 -5.134 -15.570) 16.660 10.836 ( -0.610 -1.056 22.570) 22.603 11.064 ( -1.294 -2.241 7.484) 7.918 11.233 ( 0.262 0.454 -10.740) 10.753 11.257 ( -0.749 -1.297 -10.867) 10.970 11.393 ( 1.443 2.499 -7.104) 7.667 11.438 ( -1.271 -2.202 -4.655) 5.304 11.486 ( -1.628 -2.820 -10.135) 10.645 11.707 ( 0.957 1.658 -5.259) 5.596 11.747 ( -0.861 -1.492 -5.603) 5.862 11.765 ( -1.392 -2.411 -7.622) 8.115 12.600 ( 1.197 2.073 14.809) 15.001 12.632 ( 0.245 0.425 14.830) 14.838 13.026 ( 1.118 1.936 -2.473) 3.334 13.109 ( 1.878 3.253 -3.749) 5.307 13.200 ( 0.007 0.012 -7.754) 7.754 13.436 ( 1.887 3.268 -9.060) 9.814 13.498 ( 3.807 6.594 4.583) 8.886 13.727 ( -7.441 -12.889 0.710) 14.900 13.731 ( 1.893 3.278 -4.523) 5.898 13.827 ( -3.561 -6.169 -2.649) 7.599 14.005 ( -2.432 -4.212 0.531) 4.893 14.033 ( -1.144 -1.981 -0.333) 2.311 15.283 ( 1.576 2.730 3.366) 4.612 15.325 ( -0.804 -1.392 3.003) 3.407 15.656 ( 2.447 4.239 -5.659) 7.482 15.682 ( 1.263 2.188 -12.789) 13.037 15.696 ( 1.143 1.980 -6.091) 6.506 15.926 ( -3.842 -6.654 -14.101) 16.059 17.632 ( 1.254 2.172 16.591) 16.780 17.668 ( 0.805 1.394 17.299) 17.374 17.817 ( -3.569 -6.182 18.312) 19.654 18.133 ( 2.069 3.584 -3.459) 5.394 18.137 ( 2.460 4.260 -4.310) 6.540 18.228 ( -1.115 -1.931 -2.170) 3.111 18.532 ( 3.270 5.664 2.269) 6.923 18.569 ( 1.934 3.350 5.136) 6.430 18.697 ( -4.222 -7.313 3.360) 9.088 18.732 ( 6.231 10.792 -4.615) 13.288 18.933 ( -1.384 -2.397 -5.488) 6.146 19.065 ( -8.449 -14.634 -7.688) 18.565 ======================= Grid point 218 (29/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 0.000 0.000 -37.337) 37.337 1.761 ( -0.000 -0.000 -37.337) 37.337 1.761 ( 0.000 0.000 37.337) 37.337 1.761 ( 0.000 0.000 37.337) 37.337 3.112 ( 0.000 0.000 -67.518) 67.518 3.112 ( 0.000 0.000 67.518) 67.518 3.383 ( -0.000 0.000 -7.434) 7.434 3.383 ( 0.000 0.000 7.434) 7.434 3.957 ( 0.000 0.000 -10.897) 10.897 3.957 ( 0.000 -0.000 -10.897) 10.897 3.957 ( 0.000 0.000 10.897) 10.897 3.957 ( -0.000 0.000 10.897) 10.897 4.283 ( 0.000 0.000 -15.077) 15.077 4.283 ( -0.000 -0.000 15.077) 15.077 5.186 ( 0.000 0.000 -0.401) 0.401 5.186 ( 0.000 -0.000 -0.401) 0.401 5.186 ( 0.000 0.000 0.401) 0.401 5.186 ( -0.000 0.000 0.401) 0.401 5.982 ( 0.000 -0.000 -1.217) 1.217 5.982 ( -0.000 0.000 -1.217) 1.217 5.982 ( 0.000 0.000 1.217) 1.217 5.982 ( 0.000 -0.000 1.217) 1.217 6.865 ( 0.000 0.000 -1.429) 1.429 6.865 ( 0.000 -0.000 -1.429) 1.429 6.865 ( 0.000 -0.000 1.429) 1.429 6.865 ( -0.000 -0.000 1.429) 1.429 7.147 ( 0.000 0.000 -0.321) 0.321 7.147 ( 0.000 0.000 0.321) 0.321 7.399 ( 0.000 0.000 -4.024) 4.024 7.399 ( 0.000 -0.000 4.024) 4.024 8.096 ( 0.000 -0.000 -17.349) 17.349 8.096 ( 0.000 -0.000 17.349) 17.349 8.246 ( 0.000 0.000 -22.028) 22.028 8.246 ( 0.000 -0.000 22.028) 22.028 8.250 ( -0.000 0.000 -0.328) 0.328 8.250 ( 0.000 -0.000 -0.328) 0.328 8.250 ( -0.000 -0.000 0.328) 0.328 8.250 ( 0.000 -0.000 0.328) 0.328 9.238 ( 0.000 0.000 -7.703) 7.703 9.238 ( 0.000 0.000 7.703) 7.703 9.646 ( 0.000 -0.000 -4.653) 4.653 9.646 ( 0.000 0.000 -4.653) 4.653 9.646 ( 0.000 0.000 4.653) 4.653 9.646 ( 0.000 0.000 4.653) 4.653 10.075 ( -0.000 0.000 -6.348) 6.348 10.075 ( 0.000 0.000 -6.348) 6.348 10.075 ( 0.000 0.000 6.348) 6.348 10.075 ( -0.000 -0.000 6.348) 6.348 10.305 ( 0.000 0.000 -5.851) 5.851 10.305 ( 0.000 0.000 -5.851) 5.851 10.305 ( -0.000 0.000 5.851) 5.851 10.305 ( 0.000 -0.000 5.851) 5.851 11.507 ( 0.000 0.000 -13.337) 13.337 11.507 ( 0.000 -0.000 -13.337) 13.337 11.507 ( -0.000 0.000 13.337) 13.337 11.507 ( 0.000 -0.000 13.337) 13.337 12.105 ( 0.000 0.000 -2.164) 2.164 12.105 ( 0.000 -0.000 -2.164) 2.164 12.105 ( -0.000 0.000 2.164) 2.164 12.105 ( 0.000 0.000 2.164) 2.164 12.165 ( 0.000 0.000 -22.083) 22.083 12.165 ( 0.000 0.000 22.083) 22.083 12.356 ( -0.000 -0.000 -25.368) 25.368 12.356 ( -0.000 0.000 25.368) 25.368 13.284 ( 0.000 0.000 -8.623) 8.623 13.284 ( 0.000 0.000 -8.623) 8.623 13.284 ( -0.000 0.000 8.623) 8.623 13.284 ( -0.000 0.000 8.623) 8.623 14.003 ( 0.000 0.000 -1.088) 1.088 14.003 ( 0.000 -0.000 1.088) 1.088 14.893 ( 0.000 0.000 -0.006) 0.006 14.893 ( 0.000 0.000 -0.006) 0.006 14.893 ( 0.000 0.000 0.006) 0.006 14.893 ( 0.000 0.000 0.006) 0.006 15.379 ( 0.000 0.000 -5.029) 5.029 15.379 ( 0.000 0.000 5.029) 5.029 15.467 ( 0.000 -0.000 -9.741) 9.741 15.467 ( 0.000 0.000 9.741) 9.741 17.466 ( 0.000 0.000 -0.428) 0.428 17.466 ( 0.000 0.000 -0.428) 0.428 17.466 ( 0.000 -0.000 0.428) 0.428 17.466 ( 0.000 -0.000 0.428) 0.428 18.023 ( 0.000 0.000 -0.571) 0.571 18.023 ( -0.000 0.000 -0.571) 0.571 18.023 ( 0.000 0.000 0.571) 0.571 18.023 ( -0.000 0.000 0.571) 0.571 19.384 ( 0.000 -0.000 -7.944) 7.944 19.384 ( 0.000 0.000 7.944) 7.944 20.949 ( 0.000 -0.000 -3.448) 3.448 20.949 ( -0.000 0.000 3.448) 3.448 ======================= Grid point 220 (30/42) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 0.636 0.367 -39.016) 39.023 1.740 ( 0.636 0.367 39.016) 39.023 1.879 ( 10.405 6.007 -34.692) 36.714 1.879 ( 10.405 6.007 34.692) 36.714 3.399 ( 1.486 0.858 -6.904) 7.114 3.399 ( 1.486 0.858 6.904) 7.114 3.414 ( 24.046 13.883 -57.543) 63.892 3.414 ( 24.046 13.883 57.543) 63.892 3.995 ( 3.215 1.856 -8.787) 9.539 3.995 ( 3.215 1.856 8.787) 9.539 4.012 ( 3.891 2.246 -8.771) 9.855 4.012 ( 3.891 2.246 8.771) 9.855 4.360 ( 7.945 4.587 -12.970) 15.887 4.360 ( 7.945 4.587 12.970) 15.887 5.060 ( -10.719 -6.189 -0.561) 12.390 5.060 ( -10.719 -6.189 0.561) 12.390 5.097 ( -7.824 -4.517 -0.255) 9.039 5.097 ( -7.824 -4.517 0.255) 9.039 5.916 ( -6.245 -3.606 -3.252) 7.911 5.916 ( -6.245 -3.606 3.252) 7.911 5.927 ( -4.778 -2.759 -0.950) 5.598 5.927 ( -4.778 -2.759 0.950) 5.598 6.754 ( -9.196 -5.309 -4.626) 11.582 6.754 ( -9.196 -5.309 4.626) 11.582 6.764 ( -8.647 -4.992 -2.456) 10.282 6.764 ( -8.647 -4.992 2.456) 10.282 7.122 ( -2.483 -1.434 -0.901) 3.005 7.122 ( -2.483 -1.434 0.901) 3.005 7.388 ( -1.174 -0.678 -4.450) 4.652 7.388 ( -1.174 -0.678 4.450) 4.652 7.903 ( -11.338 -6.546 -3.852) 13.647 7.903 ( -11.338 -6.546 3.852) 13.647 8.080 ( -6.104 -3.524 -15.659) 17.172 8.080 ( -6.104 -3.524 15.659) 17.172 8.327 ( 4.969 2.869 -6.264) 8.495 8.327 ( 4.969 2.869 6.264) 8.495 8.441 ( 8.586 4.957 -3.869) 10.642 8.441 ( 8.586 4.957 3.869) 10.642 9.188 ( -3.309 -1.911 -6.054) 7.159 9.188 ( -3.309 -1.911 6.054) 7.159 9.626 ( -2.094 -1.209 -3.922) 4.607 9.626 ( -2.094 -1.209 3.922) 4.607 9.665 ( 1.382 0.798 -4.156) 4.452 9.665 ( 1.382 0.798 4.156) 4.452 10.062 ( -1.131 -0.653 -6.268) 6.403 10.062 ( -1.131 -0.653 6.268) 6.403 10.226 ( 9.069 5.236 -11.503) 15.556 10.226 ( 9.069 5.236 11.503) 15.556 10.358 ( 4.374 2.525 -1.114) 5.172 10.358 ( 4.374 2.525 1.114) 5.172 10.440 ( 11.150 6.438 -5.579) 14.032 10.440 ( 11.150 6.438 5.579) 14.032 11.396 ( -8.417 -4.860 -13.472) 16.612 11.396 ( -8.417 -4.860 13.472) 16.612 11.504 ( -0.429 -0.248 -13.129) 13.138 11.504 ( -0.429 -0.248 13.129) 13.138 12.015 ( -5.771 -3.332 -5.329) 8.532 12.015 ( -5.771 -3.332 5.329) 8.532 12.043 ( -4.391 -2.535 -4.551) 6.814 12.043 ( -4.391 -2.535 4.551) 6.814 12.254 ( 5.455 3.149 -10.905) 12.594 12.254 ( 5.455 3.149 10.905) 12.594 12.465 ( 7.683 4.436 -21.311) 23.084 12.465 ( 7.683 4.436 21.311) 23.084 13.226 ( -4.088 -2.360 -8.453) 9.681 13.226 ( -4.088 -2.360 8.453) 9.681 13.300 ( 1.449 0.836 -8.531) 8.693 13.300 ( 1.449 0.836 8.531) 8.693 14.242 ( 17.876 10.321 -5.235) 21.295 14.242 ( 17.876 10.321 5.235) 21.295 14.806 ( -6.993 -4.037 -1.412) 8.197 14.806 ( -6.993 -4.037 1.412) 8.197 14.832 ( -4.819 -2.782 -0.868) 5.631 14.832 ( -4.819 -2.782 0.868) 5.631 15.416 ( 2.500 1.444 -2.922) 4.108 15.416 ( 2.500 1.444 2.922) 4.108 15.521 ( 4.347 2.510 -6.390) 8.125 15.521 ( 4.347 2.510 6.390) 8.125 17.494 ( 2.522 1.456 -0.169) 2.918 17.494 ( 2.522 1.456 0.169) 2.918 17.504 ( 3.405 1.966 -1.545) 4.224 17.504 ( 3.405 1.966 1.545) 4.224 18.036 ( 1.022 0.590 -0.300) 1.218 18.036 ( 1.022 0.590 0.300) 1.218 18.045 ( 2.069 1.195 -0.632) 2.471 18.045 ( 2.069 1.195 0.632) 2.471 19.347 ( -3.334 -1.925 -7.685) 8.596 19.347 ( -3.334 -1.925 7.685) 8.596 20.684 ( -21.302 -12.299 -7.737) 25.785 20.684 ( -21.302 -12.299 7.737) 25.785 ======================= Grid point 222 (31/42) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 12.308 7.106 -30.817) 33.936 1.878 ( 12.308 7.106 30.817) 33.936 2.199 ( 17.972 10.376 -28.808) 35.504 2.199 ( 17.972 10.376 28.808) 35.504 3.441 ( 2.177 1.257 -6.180) 6.672 3.441 ( 2.177 1.257 6.180) 6.672 3.934 ( 10.709 6.183 -7.308) 14.363 3.934 ( 10.709 6.183 7.308) 14.363 4.090 ( 7.030 4.059 -11.001) 13.671 4.090 ( 7.030 4.059 11.001) 13.671 4.191 ( 20.016 11.556 -26.530) 35.186 4.191 ( 20.016 11.556 26.530) 35.186 4.637 ( 12.977 7.492 -9.198) 17.582 4.637 ( 12.977 7.492 9.198) 17.582 4.773 ( -11.518 -6.650 -1.251) 13.359 4.773 ( -11.518 -6.650 1.251) 13.359 4.865 ( -11.544 -6.665 -1.044) 13.370 4.865 ( -11.544 -6.665 1.044) 13.370 5.690 ( -14.198 -8.197 -5.738) 17.369 5.690 ( -14.198 -8.197 5.738) 17.369 5.779 ( -8.516 -4.917 -0.118) 9.834 5.779 ( -8.516 -4.917 0.118) 9.834 6.494 ( -14.335 -8.276 -13.390) 21.291 6.494 ( -14.335 -8.276 13.390) 21.291 6.540 ( -9.167 -5.293 -15.836) 19.048 6.540 ( -9.167 -5.293 15.836) 19.048 7.043 ( -4.312 -2.490 -1.485) 5.196 7.043 ( -4.312 -2.490 1.485) 5.196 7.343 ( -2.808 -1.621 -4.974) 5.938 7.343 ( -2.808 -1.621 4.974) 5.938 7.718 ( -5.212 -3.009 -3.058) 6.751 7.718 ( -5.212 -3.009 3.058) 6.751 7.990 ( -2.067 -1.193 -15.017) 15.206 7.990 ( -2.067 -1.193 15.017) 15.206 8.440 ( 4.471 2.581 -2.187) 5.607 8.440 ( 4.471 2.581 2.187) 5.607 8.630 ( 8.836 5.102 -9.724) 14.095 8.630 ( 8.836 5.102 9.724) 14.095 9.138 ( -0.754 -0.435 -1.593) 1.815 9.138 ( -0.754 -0.435 1.593) 1.815 9.560 ( -3.296 -1.903 -1.265) 4.011 9.560 ( -3.296 -1.903 1.265) 4.011 9.685 ( 0.024 0.014 -2.749) 2.749 9.685 ( 0.024 0.014 2.749) 2.749 10.018 ( -3.124 -1.804 -6.790) 7.689 10.018 ( -3.124 -1.804 6.790) 7.689 10.388 ( 5.130 2.962 -22.020) 22.803 10.388 ( 5.130 2.962 22.020) 22.803 10.463 ( 4.711 2.720 -11.284) 12.527 10.463 ( 4.711 2.720 11.284) 12.527 10.677 ( 7.158 4.133 -13.586) 15.903 10.677 ( 7.158 4.133 13.586) 15.903 11.223 ( -4.869 -2.811 -10.723) 12.107 11.223 ( -4.869 -2.811 10.723) 12.107 11.483 ( -1.433 -0.828 -11.593) 11.710 11.483 ( -1.433 -0.828 11.593) 11.710 11.868 ( -7.277 -4.202 -3.564) 9.128 11.868 ( -7.277 -4.202 3.564) 9.128 11.937 ( -5.035 -2.907 -4.495) 7.349 11.937 ( -5.035 -2.907 4.495) 7.349 12.385 ( 6.067 3.503 -4.436) 8.292 12.385 ( 6.067 3.503 4.436) 8.292 12.639 ( 7.783 4.494 -12.170) 15.129 12.639 ( 7.783 4.494 12.170) 15.129 13.137 ( -3.562 -2.057 -7.103) 8.208 13.137 ( -3.562 -2.057 7.103) 8.208 13.349 ( 3.018 1.742 -8.096) 8.815 13.349 ( 3.018 1.742 8.096) 8.815 14.536 ( -0.011 -0.006 -1.186) 1.186 14.536 ( -0.011 -0.006 1.186) 1.186 14.619 ( -9.496 -5.482 -3.038) 11.378 14.619 ( -9.496 -5.482 3.038) 11.378 14.800 ( 8.695 5.020 -5.399) 11.400 14.800 ( 8.695 5.020 5.399) 11.400 15.455 ( 0.706 0.408 -0.158) 0.831 15.455 ( 0.706 0.408 0.158) 0.831 15.633 ( 5.238 3.024 -0.532) 6.071 15.633 ( 5.238 3.024 0.532) 6.071 17.570 ( 4.097 2.366 -1.718) 5.034 17.570 ( 4.097 2.366 1.718) 5.034 17.613 ( 6.434 3.715 -6.531) 9.892 17.613 ( 6.434 3.715 6.531) 9.892 18.065 ( 1.532 0.885 -0.991) 2.028 18.065 ( 1.532 0.885 0.991) 2.028 18.121 ( 4.881 2.818 -1.907) 5.950 18.121 ( 4.881 2.818 1.907) 5.950 19.237 ( -6.559 -3.787 -7.219) 10.463 19.237 ( -6.559 -3.787 7.219) 10.463 20.145 ( -25.164 -14.528 -21.404) 36.089 20.145 ( -25.164 -14.528 21.404) 36.089 ======================= Grid point 224 (32/42) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( 20.265 11.700 -16.835) 28.827 2.251 ( 20.265 11.700 16.835) 28.827 2.646 ( 21.875 12.630 -22.641) 33.921 2.646 ( 21.875 12.630 22.641) 33.921 3.480 ( 0.722 0.417 -4.320) 4.400 3.480 ( 0.722 0.417 4.320) 4.400 3.961 ( -2.117 -1.222 -7.821) 8.194 3.961 ( -2.117 -1.222 7.821) 8.194 4.238 ( 3.003 1.734 -5.060) 6.134 4.238 ( 3.003 1.734 5.060) 6.134 4.399 ( -10.542 -6.086 -2.278) 12.384 4.399 ( -10.542 -6.086 2.278) 12.384 4.517 ( -12.520 -7.228 -0.854) 14.482 4.517 ( -12.520 -7.228 0.854) 14.482 4.851 ( 24.635 14.223 -29.103) 40.696 4.851 ( 24.635 14.223 29.103) 40.696 5.116 ( 20.700 11.951 -6.441) 24.755 5.116 ( 20.700 11.951 6.441) 24.755 5.338 ( -15.001 -8.661 -4.725) 17.954 5.338 ( -15.001 -8.661 4.725) 17.954 5.553 ( -11.609 -6.702 -1.222) 13.460 5.553 ( -11.609 -6.702 1.222) 13.460 6.177 ( -12.869 -7.430 -16.253) 22.023 6.177 ( -12.869 -7.430 16.253) 22.023 6.392 ( -4.427 -2.556 -10.591) 11.760 6.392 ( -4.427 -2.556 10.591) 11.760 6.916 ( -8.281 -4.781 -6.440) 11.529 6.916 ( -8.281 -4.781 6.440) 11.529 7.295 ( -0.275 -0.159 -3.527) 3.541 7.295 ( -0.275 -0.159 3.527) 3.541 7.649 ( -1.751 -1.011 -6.997) 7.283 7.649 ( -1.751 -1.011 6.997) 7.283 7.967 ( -0.922 -0.533 -12.176) 12.222 7.967 ( -0.922 -0.533 12.176) 12.222 8.515 ( 2.724 1.573 -0.252) 3.155 8.515 ( 2.724 1.573 0.252) 3.155 8.828 ( 8.819 5.092 -17.334) 20.104 8.828 ( 8.819 5.092 17.334) 20.104 9.151 ( 1.492 0.862 -3.925) 4.287 9.151 ( 1.492 0.862 3.925) 4.287 9.501 ( -1.944 -1.123 -2.484) 3.348 9.501 ( -1.944 -1.123 2.484) 3.348 9.666 ( -1.421 -0.820 -4.813) 5.085 9.666 ( -1.421 -0.820 4.813) 5.085 9.920 ( -5.435 -3.138 -7.594) 9.852 9.920 ( -5.435 -3.138 7.594) 9.852 10.390 ( -5.741 -3.314 -17.707) 18.907 10.390 ( -5.741 -3.314 17.707) 18.907 10.582 ( 5.737 3.312 -25.835) 26.671 10.582 ( 5.737 3.312 25.835) 26.671 10.718 ( -0.491 -0.284 -25.425) 25.432 10.718 ( -0.491 -0.284 25.425) 25.432 11.239 ( 4.367 2.521 -7.978) 9.438 11.239 ( 4.367 2.521 7.978) 9.438 11.446 ( -1.951 -1.126 -6.843) 7.204 11.446 ( -1.951 -1.126 6.843) 7.204 11.710 ( -6.441 -3.719 -1.420) 7.572 11.710 ( -6.441 -3.719 1.420) 7.572 11.826 ( -4.981 -2.876 -3.080) 6.524 11.826 ( -4.981 -2.876 3.080) 6.524 12.508 ( 5.006 2.890 -0.219) 5.784 12.508 ( 5.006 2.890 0.219) 5.784 12.797 ( 5.249 3.030 -2.758) 6.659 12.797 ( 5.249 3.030 2.758) 6.659 13.099 ( 1.581 0.913 -4.133) 4.518 13.099 ( 1.581 0.913 4.133) 4.518 13.434 ( 4.758 2.747 -7.006) 8.903 13.434 ( 4.758 2.747 7.006) 8.903 14.356 ( -11.642 -6.721 -3.332) 13.849 14.356 ( -11.642 -6.721 3.332) 13.849 14.407 ( -9.460 -5.461 -3.402) 11.441 14.407 ( -9.460 -5.461 3.402) 11.441 15.064 ( 10.649 6.148 -6.608) 13.960 15.064 ( 10.649 6.148 6.608) 13.960 15.450 ( -0.796 -0.460 -3.590) 3.706 15.450 ( -0.796 -0.460 3.590) 3.706 15.734 ( 3.675 2.122 -6.149) 7.471 15.734 ( 3.675 2.122 6.149) 7.471 17.659 ( 3.651 2.108 -2.301) 4.803 17.659 ( 3.651 2.108 2.301) 4.803 17.780 ( 8.404 4.852 -10.597) 14.369 17.780 ( 8.404 4.852 10.597) 14.369 18.101 ( 1.768 1.021 -1.181) 2.359 18.101 ( 1.768 1.021 1.181) 2.359 18.261 ( 7.701 4.446 -1.453) 9.010 18.261 ( 7.701 4.446 1.453) 9.010 19.063 ( -8.871 -5.122 -7.694) 12.811 19.063 ( -8.871 -5.122 7.694) 12.811 19.625 ( -21.447 -12.382 -24.292) 34.690 19.625 ( -21.447 -12.382 24.292) 34.690 ======================= Grid point 226 (33/42) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.721 ( 21.264 12.277 -6.867) 25.496 2.721 ( 21.264 12.277 6.867) 25.496 3.137 ( 21.882 12.634 -17.523) 30.749 3.137 ( 21.882 12.634 17.523) 30.749 3.431 ( -6.260 -3.614 -1.341) 7.352 3.431 ( -6.260 -3.614 1.341) 7.352 3.913 ( -1.166 -0.673 -3.409) 3.665 3.913 ( -1.166 -0.673 3.409) 3.665 4.012 ( -15.997 -9.236 -9.528) 20.785 4.012 ( -15.997 -9.236 9.528) 20.785 4.159 ( -12.031 -6.946 -4.679) 14.659 4.159 ( -12.031 -6.946 4.679) 14.659 4.543 ( 10.305 5.949 -4.383) 12.680 4.543 ( 10.305 5.949 4.383) 12.680 5.017 ( -9.762 -5.636 -5.034) 12.345 5.017 ( -9.762 -5.636 5.034) 12.345 5.111 ( -8.758 -5.056 -1.504) 10.224 5.111 ( -8.758 -5.056 1.504) 10.224 5.438 ( 7.370 4.255 -4.551) 9.650 5.438 ( 7.370 4.255 4.551) 9.650 5.650 ( 21.954 12.675 -11.614) 27.884 5.650 ( 21.954 12.675 11.614) 27.884 5.977 ( -3.719 -2.147 -13.295) 13.971 5.977 ( -3.719 -2.147 13.295) 13.971 6.329 ( -1.700 -0.981 -5.085) 5.451 6.329 ( -1.700 -0.981 5.085) 5.451 6.658 ( -14.624 -8.443 -14.330) 22.147 6.658 ( -14.624 -8.443 14.330) 22.147 7.361 ( 6.001 3.465 -4.995) 8.542 7.361 ( 6.001 3.465 4.995) 8.542 7.613 ( -2.127 -1.228 -10.832) 11.107 7.613 ( -2.127 -1.228 10.832) 11.107 7.914 ( -3.918 -2.262 -9.744) 10.743 7.914 ( -3.918 -2.262 9.744) 10.743 8.574 ( 2.509 1.448 -2.924) 4.116 8.574 ( 2.509 1.448 2.924) 4.116 9.018 ( 8.265 4.772 -19.284) 21.516 9.018 ( 8.265 4.772 19.284) 21.516 9.184 ( 1.074 0.620 -7.110) 7.217 9.184 ( 1.074 0.620 7.110) 7.217 9.467 ( -0.973 -0.562 -6.535) 6.631 9.467 ( -0.973 -0.562 6.535) 6.631 9.626 ( -3.036 -1.753 -13.228) 13.685 9.626 ( -3.036 -1.753 13.228) 13.685 9.815 ( -2.606 -1.504 -5.503) 6.272 9.815 ( -2.606 -1.504 5.503) 6.272 10.188 ( -10.072 -5.815 -13.299) 17.667 10.188 ( -10.072 -5.815 13.299) 17.667 10.689 ( 3.410 1.969 -35.651) 35.868 10.689 ( 3.410 1.969 35.651) 35.868 10.737 ( 1.990 1.149 -27.387) 27.483 10.737 ( 1.990 1.149 27.387) 27.483 11.316 ( 1.370 0.791 -4.661) 4.922 11.316 ( 1.370 0.791 4.661) 4.922 11.394 ( -2.195 -1.267 -4.763) 5.396 11.394 ( -2.195 -1.267 4.763) 5.396 11.618 ( -1.482 -0.855 -6.504) 6.725 11.618 ( -1.482 -0.855 6.504) 6.725 11.724 ( -4.034 -2.329 -1.661) 4.946 11.724 ( -4.034 -2.329 1.661) 4.946 12.611 ( 4.372 2.524 -4.318) 6.643 12.611 ( 4.372 2.524 4.318) 6.643 12.818 ( -2.298 -1.327 -8.261) 8.677 12.818 ( -2.298 -1.327 8.261) 8.677 13.237 ( 8.791 5.075 -8.271) 13.094 13.237 ( 8.791 5.075 8.271) 13.094 13.561 ( 6.849 3.954 -5.142) 9.433 13.561 ( 6.849 3.954 5.142) 9.433 14.080 ( -12.843 -7.415 -3.124) 15.155 14.080 ( -12.843 -7.415 3.124) 15.155 14.214 ( -7.391 -4.267 -2.507) 8.895 14.214 ( -7.391 -4.267 2.507) 8.895 15.226 ( 3.996 2.307 -0.161) 4.617 15.226 ( 3.996 2.307 0.161) 4.617 15.439 ( 0.131 0.076 -9.808) 9.809 15.439 ( 0.131 0.076 9.808) 9.809 15.793 ( 1.722 0.994 -8.758) 8.981 15.793 ( 1.722 0.994 8.758) 8.981 17.722 ( 1.945 1.123 -1.909) 2.948 17.722 ( 1.945 1.123 1.909) 2.948 17.963 ( 7.350 4.243 -9.962) 13.087 17.963 ( 7.350 4.243 9.962) 13.087 18.141 ( 1.821 1.051 -3.044) 3.700 18.141 ( 1.821 1.051 3.044) 3.700 18.443 ( 7.871 4.544 -2.213) 9.354 18.443 ( 7.871 4.544 2.213) 9.354 18.877 ( -6.490 -3.747 -10.015) 12.508 18.877 ( -6.490 -3.747 10.015) 12.508 19.207 ( -16.396 -9.466 -18.998) 26.821 19.207 ( -16.396 -9.466 18.998) 26.821 ======================= Grid point 228 (34/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.101 ( 0.000 0.000 -2.409) 2.409 3.101 ( 0.000 0.000 2.409) 2.409 3.214 ( 0.000 0.000 -1.025) 1.025 3.214 ( 0.000 0.000 1.025) 1.025 3.570 ( -0.000 -0.000 -13.124) 13.124 3.570 ( 0.000 0.000 13.124) 13.124 3.648 ( 0.000 0.000 -13.592) 13.592 3.648 ( -0.000 -0.000 13.592) 13.592 3.954 ( 0.000 0.000 -6.717) 6.717 3.954 ( -0.000 -0.000 6.717) 6.717 3.969 ( 0.000 0.000 -8.968) 8.968 3.969 ( 0.000 0.000 8.968) 8.968 4.807 ( 0.000 0.000 -3.299) 3.299 4.807 ( 0.000 0.000 3.299) 3.299 4.814 ( -0.000 -0.000 -3.741) 3.741 4.814 ( -0.000 -0.000 3.741) 3.741 4.917 ( 0.000 0.000 -4.431) 4.431 4.917 ( 0.000 0.000 4.431) 4.431 5.562 ( 0.000 0.000 -19.160) 19.160 5.562 ( -0.000 -0.000 19.160) 19.160 5.823 ( 0.000 0.000 -16.954) 16.954 5.823 ( 0.000 0.000 16.954) 16.954 6.171 ( -0.000 -0.000 -13.965) 13.965 6.171 ( 0.000 0.000 13.965) 13.965 6.254 ( 0.000 0.000 -15.743) 15.743 6.254 ( -0.000 -0.000 15.743) 15.743 6.389 ( 0.000 0.000 -12.234) 12.234 6.389 ( -0.000 -0.000 12.234) 12.234 7.511 ( -0.000 -0.000 -11.589) 11.589 7.511 ( -0.000 -0.000 11.589) 11.589 7.526 ( 0.000 0.000 -9.203) 9.203 7.526 ( 0.000 0.000 9.203) 9.203 7.851 ( 0.000 0.000 -7.648) 7.648 7.851 ( 0.000 0.000 7.648) 7.648 8.607 ( 0.000 0.000 -4.345) 4.345 8.607 ( 0.000 0.000 4.345) 4.345 9.141 ( 0.000 0.000 -21.069) 21.069 9.141 ( 0.000 0.000 21.069) 21.069 9.186 ( 0.000 0.000 -6.298) 6.298 9.186 ( 0.000 0.000 6.298) 6.298 9.474 ( -0.000 -0.000 -10.227) 10.227 9.474 ( 0.000 0.000 10.227) 10.227 9.548 ( 0.000 0.000 -16.629) 16.629 9.548 ( -0.000 -0.000 16.629) 16.629 9.807 ( 0.000 0.000 -3.637) 3.637 9.807 ( 0.000 0.000 3.637) 3.637 10.052 ( 0.000 0.000 -11.801) 11.801 10.052 ( 0.000 0.000 11.801) 11.801 10.725 ( 0.000 0.000 -38.920) 38.920 10.725 ( 0.000 0.000 38.920) 38.920 10.770 ( 0.000 0.000 -28.339) 28.339 10.770 ( 0.000 0.000 28.339) 28.339 11.308 ( 0.000 0.000 -3.382) 3.382 11.308 ( 0.000 0.000 3.382) 3.382 11.379 ( 0.000 0.000 -12.308) 12.308 11.379 ( 0.000 0.000 12.308) 12.308 11.617 ( 0.000 0.000 -4.857) 4.857 11.617 ( 0.000 0.000 4.857) 4.857 11.667 ( 0.000 0.000 -0.563) 0.563 11.667 ( 0.000 0.000 0.563) 0.563 12.681 ( 0.000 0.000 -6.766) 6.766 12.681 ( 0.000 0.000 6.766) 6.766 12.767 ( -0.000 -0.000 -7.452) 7.452 12.767 ( 0.000 0.000 7.452) 7.452 13.359 ( 0.000 0.000 -11.902) 11.902 13.359 ( 0.000 0.000 11.902) 11.902 13.702 ( -0.000 -0.000 -2.106) 2.106 13.702 ( 0.000 0.000 2.106) 2.106 13.863 ( -0.000 -0.000 -0.892) 0.892 13.863 ( 0.000 0.000 0.892) 0.892 14.122 ( 0.000 0.000 -1.645) 1.645 14.122 ( 0.000 0.000 1.645) 1.645 15.263 ( -0.000 -0.000 -4.401) 4.401 15.263 ( 0.000 0.000 4.401) 4.401 15.446 ( 0.000 0.000 -13.710) 13.710 15.446 ( 0.000 0.000 13.710) 13.710 15.811 ( 0.000 0.000 -9.371) 9.371 15.811 ( 0.000 0.000 9.371) 9.371 17.744 ( 0.000 0.000 -1.612) 1.612 17.744 ( 0.000 0.000 1.612) 1.612 18.054 ( 0.000 0.000 -4.316) 4.316 18.054 ( 0.000 0.000 4.316) 4.316 18.171 ( 0.000 0.000 -8.259) 8.259 18.171 ( -0.000 -0.000 8.259) 8.259 18.533 ( 0.000 0.000 -7.705) 7.705 18.533 ( 0.000 0.000 7.705) 7.705 18.863 ( 0.000 0.000 -11.443) 11.443 18.863 ( 0.000 0.000 11.443) 11.443 18.946 ( -0.000 -0.000 -12.655) 12.655 18.946 ( 0.000 0.000 12.655) 12.655 ======================= Grid point 242 (35/42) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 5.741 9.944 -34.719) 36.569 1.825 ( 5.741 9.944 34.719) 36.569 2.084 ( 8.677 15.028 -31.111) 35.623 2.084 ( 8.677 15.028 31.111) 35.623 3.429 ( 1.231 2.133 -6.509) 6.959 3.429 ( 1.231 2.133 6.509) 6.959 3.835 ( 13.229 22.913 -32.704) 42.066 3.835 ( 13.229 22.913 32.704) 42.066 4.066 ( 3.024 5.238 -9.621) 11.364 4.066 ( 3.024 5.238 9.621) 11.364 4.088 ( 5.316 9.207 -7.485) 13.002 4.088 ( 5.316 9.207 7.485) 13.002 4.555 ( 8.908 15.429 -11.239) 21.065 4.555 ( 8.908 15.429 11.239) 21.065 4.859 ( -7.645 -13.242 -5.255) 16.168 4.859 ( -7.645 -13.242 5.255) 16.168 4.929 ( -7.237 -12.535 -4.989) 15.310 4.929 ( -7.237 -12.535 4.989) 15.310 5.791 ( -5.925 -10.262 -5.068) 12.887 5.791 ( -5.925 -10.262 5.068) 12.887 5.800 ( -5.747 -9.953 -3.522) 12.021 5.800 ( -5.747 -9.953 3.522) 12.021 6.567 ( -7.243 -12.545 -15.549) 21.250 6.567 ( -7.243 -12.545 15.549) 21.250 6.611 ( -5.956 -10.316 -16.005) 19.951 6.611 ( -5.956 -10.316 16.005) 19.951 7.072 ( -1.949 -3.375 -0.849) 3.988 7.072 ( -1.949 -3.375 0.849) 3.988 7.354 ( -1.667 -2.887 -5.146) 6.131 7.354 ( -1.667 -2.887 5.146) 6.131 7.755 ( -4.066 -7.043 -1.707) 8.309 7.755 ( -4.066 -7.043 1.707) 8.309 8.005 ( -1.729 -2.996 -15.713) 16.089 8.005 ( -1.729 -2.996 15.713) 16.089 8.401 ( 2.569 4.450 -16.267) 17.059 8.401 ( 2.569 4.450 16.267) 17.059 8.587 ( 5.274 9.136 -12.574) 16.413 8.587 ( 5.274 9.136 12.574) 16.413 9.149 ( -0.719 -1.246 -5.213) 5.408 9.149 ( -0.719 -1.246 5.213) 5.408 9.595 ( -1.424 -2.467 -3.987) 4.900 9.595 ( -1.424 -2.467 3.987) 4.900 9.664 ( -0.294 -0.509 -5.349) 5.381 9.664 ( -0.294 -0.509 5.349) 5.381 10.043 ( -0.747 -1.294 -7.145) 7.300 10.043 ( -0.747 -1.294 7.145) 7.300 10.341 ( 2.601 4.505 -19.703) 20.378 10.341 ( 2.601 4.505 19.703) 20.378 10.447 ( 3.490 6.044 -6.486) 9.528 10.447 ( 3.490 6.044 6.486) 9.528 10.610 ( 4.972 8.612 -10.096) 14.171 10.610 ( 4.972 8.612 10.096) 14.171 11.259 ( -3.905 -6.764 -11.873) 14.211 11.259 ( -3.905 -6.764 11.873) 14.211 11.503 ( -0.211 -0.366 -13.630) 13.637 11.503 ( -0.211 -0.366 13.630) 13.637 11.922 ( -3.740 -6.478 -4.315) 8.636 11.922 ( -3.740 -6.478 4.315) 8.636 11.946 ( -3.613 -6.258 -5.307) 8.965 11.946 ( -3.613 -6.258 5.307) 8.965 12.364 ( 4.335 7.509 -4.803) 9.912 12.364 ( 4.335 7.509 4.803) 9.912 12.582 ( 3.854 6.675 -16.296) 18.027 12.582 ( 3.854 6.675 16.296) 18.027 13.162 ( -2.142 -3.710 -8.117) 9.178 13.162 ( -2.142 -3.710 8.117) 9.178 13.330 ( 1.358 2.352 -8.759) 9.170 13.330 ( 1.358 2.352 8.759) 9.170 14.505 ( 5.788 10.026 -5.036) 12.625 14.505 ( 5.788 10.026 5.036) 12.625 14.675 ( -5.222 -9.045 -2.625) 10.770 14.675 ( -5.222 -9.045 2.625) 10.770 14.770 ( 0.388 0.672 -2.699) 2.808 14.770 ( 0.388 0.672 2.699) 2.808 15.454 ( 1.054 1.826 -0.973) 2.322 15.454 ( 1.054 1.826 0.973) 2.322 15.597 ( 2.822 4.889 -1.688) 5.892 15.597 ( 2.822 4.889 1.688) 5.892 17.552 ( 2.589 4.484 -4.218) 6.679 17.552 ( 2.589 4.484 4.218) 6.679 17.572 ( 2.886 4.998 -4.473) 7.302 17.572 ( 2.886 4.998 4.473) 7.302 18.064 ( 1.231 2.132 -2.149) 3.268 18.064 ( 1.231 2.132 2.149) 3.268 18.086 ( 1.986 3.439 -1.719) 4.328 18.086 ( 1.986 3.439 1.719) 4.328 19.273 ( -3.338 -5.782 -7.285) 9.881 19.273 ( -3.338 -5.782 7.285) 9.881 20.296 ( -14.602 -25.292 -18.696) 34.676 20.296 ( -14.602 -25.292 18.696) 34.676 ======================= Grid point 244 (36/42) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 13.012 18.075 -22.561) 31.702 2.123 ( 13.012 18.075 22.561) 31.702 2.439 ( 16.646 14.315 -25.620) 33.740 2.439 ( 16.646 14.315 25.620) 33.740 3.473 ( 1.373 1.921 -5.098) 5.618 3.473 ( 1.373 1.921 5.098) 5.618 3.974 ( -0.788 -0.825 -8.686) 8.760 3.974 ( -0.788 -0.825 8.686) 8.760 4.184 ( 4.972 4.579 -8.022) 10.490 4.184 ( 4.972 4.579 8.022) 10.490 4.461 ( -0.119 -0.973 -12.109) 12.148 4.461 ( -0.119 -0.973 12.109) 12.148 4.623 ( -6.817 -4.281 -6.512) 10.354 4.623 ( -6.817 -4.281 6.512) 10.354 4.678 ( 7.415 6.057 -20.866) 22.958 4.678 ( 7.415 6.057 20.866) 22.958 4.969 ( 15.423 19.351 -10.858) 27.023 4.969 ( 15.423 19.351 10.858) 27.023 5.495 ( -14.762 -11.600 -5.717) 19.625 5.495 ( -14.762 -11.600 5.717) 19.625 5.589 ( -5.976 -14.726 -4.673) 16.565 5.589 ( -5.976 -14.726 4.673) 16.565 6.312 ( -10.712 -9.057 -16.173) 21.409 6.312 ( -10.712 -9.057 16.173) 21.409 6.426 ( -4.864 -6.509 -15.781) 17.750 6.426 ( -4.864 -6.509 15.781) 17.750 7.004 ( -4.363 -1.075 -2.666) 5.225 7.004 ( -4.363 -1.075 2.666) 5.225 7.287 ( -1.532 -4.193 -5.973) 7.456 7.287 ( -1.532 -4.193 5.973) 7.456 7.655 ( -2.064 -3.366 -4.247) 5.799 7.655 ( -2.064 -3.366 4.247) 5.799 7.975 ( -0.439 -0.285 -11.437) 11.448 7.975 ( -0.439 -0.285 11.437) 11.448 8.477 ( 2.771 1.363 -12.405) 12.784 8.477 ( 2.771 1.363 12.405) 12.784 8.770 ( 6.326 8.599 -13.905) 17.530 8.770 ( 6.326 8.599 13.905) 17.530 9.155 ( 0.555 2.298 -6.199) 6.634 9.155 ( 0.555 2.298 6.199) 6.634 9.538 ( -2.830 -0.577 -3.272) 4.364 9.538 ( -2.830 -0.577 3.272) 4.364 9.655 ( 0.578 -2.126 -3.776) 4.372 9.655 ( 0.578 -2.126 3.776) 4.372 9.993 ( -4.492 -0.926 -7.451) 8.749 9.993 ( -4.492 -0.926 7.451) 8.749 10.362 ( 0.226 -6.531 -14.997) 16.359 10.362 ( 0.226 -6.531 14.997) 16.359 10.555 ( 2.668 5.413 -14.659) 15.853 10.555 ( 2.668 5.413 14.659) 15.853 10.695 ( 1.743 -1.387 -20.163) 20.286 10.695 ( 1.743 -1.387 20.163) 20.286 11.225 ( 1.708 3.561 -8.161) 9.066 11.225 ( 1.708 3.561 8.161) 9.066 11.477 ( -2.363 -0.681 -11.423) 11.685 11.477 ( -2.363 -0.681 11.423) 11.685 11.773 ( -6.364 -5.462 -1.843) 8.587 11.773 ( -6.364 -5.462 1.843) 8.587 11.836 ( -2.273 -6.818 -4.035) 8.242 11.836 ( -2.273 -6.818 4.035) 8.242 12.512 ( 2.877 9.347 -1.320) 9.868 12.512 ( 2.877 9.347 1.320) 9.868 12.712 ( 6.693 2.800 -5.629) 9.183 12.712 ( 6.693 2.800 5.629) 9.183 13.104 ( -1.413 -1.039 -6.660) 6.887 13.104 ( -1.413 -1.039 6.660) 6.887 13.391 ( 3.188 2.705 -8.146) 9.157 13.391 ( 3.188 2.705 8.146) 9.157 14.439 ( -7.519 -9.004 -2.464) 11.986 14.439 ( -7.519 -9.004 2.464) 11.986 14.481 ( -7.431 -8.604 -3.271) 11.830 14.481 ( -7.431 -8.604 3.271) 11.830 14.974 ( 9.632 11.306 -8.714) 17.220 14.974 ( 9.632 11.306 8.714) 17.220 15.468 ( -0.810 0.620 -2.891) 3.065 15.468 ( -0.810 0.620 2.891) 3.065 15.690 ( 3.597 2.606 -3.985) 5.967 15.690 ( 3.597 2.606 3.985) 5.967 17.646 ( 2.372 5.488 -5.057) 7.831 17.646 ( 2.372 5.488 5.057) 7.831 17.697 ( 6.655 4.654 -8.449) 11.719 17.697 ( 6.655 4.654 8.449) 11.719 18.107 ( 0.641 3.392 -2.027) 4.003 18.107 ( 0.641 3.392 2.027) 4.003 18.188 ( 5.783 4.336 -1.636) 7.411 18.188 ( 5.783 4.336 1.636) 7.411 19.128 ( -6.284 -7.563 -7.131) 12.146 19.128 ( -6.284 -7.563 7.131) 12.146 19.803 ( -17.407 -19.765 -24.142) 35.728 19.803 ( -17.407 -19.765 24.142) 35.728 ======================= Grid point 246 (37/42) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( 16.376 19.188 -10.920) 27.488 2.556 ( 16.376 19.188 10.920) 27.488 2.886 ( 21.220 12.135 -19.805) 31.461 2.886 ( 21.220 12.135 19.805) 31.461 3.487 ( -2.187 0.263 -2.657) 3.451 3.487 ( -2.187 0.263 2.657) 3.451 3.920 ( -2.193 -3.359 -4.616) 6.116 3.920 ( -2.193 -3.359 4.616) 6.116 4.148 ( -11.435 -10.657 -5.919) 16.714 4.148 ( -11.435 -10.657 5.919) 16.714 4.246 ( -8.581 -11.001 -6.384) 15.343 4.246 ( -8.581 -11.001 6.384) 15.343 4.459 ( 4.009 2.812 -2.168) 5.355 4.459 ( 4.009 2.812 2.168) 5.355 5.088 ( 1.546 0.552 -10.728) 10.853 5.088 ( 1.546 0.552 10.728) 10.853 5.160 ( -7.586 -3.544 -4.239) 9.385 5.160 ( -7.586 -3.544 4.239) 9.385 5.369 ( 3.063 -3.285 -8.901) 9.970 5.369 ( 3.063 -3.285 8.901) 9.970 5.482 ( 16.763 19.940 -15.838) 30.487 5.482 ( 16.763 19.940 15.838) 30.487 6.074 ( -9.480 -3.474 -17.079) 19.841 6.074 ( -9.480 -3.474 17.079) 19.841 6.333 ( -1.275 -3.018 -12.411) 12.836 6.333 ( -1.275 -3.018 12.411) 12.836 6.857 ( -13.186 -0.850 -10.226) 16.708 6.857 ( -13.186 -0.850 10.226) 16.708 7.276 ( 5.086 -2.321 -5.639) 7.941 7.276 ( 5.086 -2.321 5.639) 7.941 7.610 ( -0.589 -2.284 -7.304) 7.675 7.610 ( -0.589 -2.284 7.304) 7.675 7.957 ( -2.255 -0.564 -8.775) 9.077 7.957 ( -2.255 -0.564 8.775) 9.077 8.524 ( 3.003 -0.799 -7.153) 7.799 8.524 ( 3.003 -0.799 7.153) 7.799 8.955 ( 6.535 7.651 -14.577) 17.713 8.955 ( 6.535 7.651 14.577) 17.713 9.190 ( 0.212 2.760 -6.578) 7.136 9.190 ( 0.212 2.760 6.578) 7.136 9.505 ( -2.062 1.805 -5.613) 6.247 9.505 ( -2.062 1.805 5.613) 6.247 9.646 ( -0.047 -0.521 -7.128) 7.148 9.646 ( -0.047 -0.521 7.128) 7.148 9.881 ( -6.907 -1.179 -6.724) 9.711 9.881 ( -6.907 -1.179 6.724) 9.711 10.228 ( -4.354 -11.892 -12.969) 18.126 10.228 ( -4.354 -11.892 12.969) 18.126 10.641 ( 3.325 2.131 -18.635) 19.049 10.641 ( 3.325 2.131 18.635) 19.049 10.708 ( 1.872 -0.732 -19.250) 19.354 10.708 ( 1.872 -0.732 19.250) 19.354 11.307 ( 1.820 3.545 -9.588) 10.383 11.307 ( 1.820 3.545 9.588) 10.383 11.417 ( -2.646 -2.509 -3.937) 5.366 11.417 ( -2.646 -2.509 3.937) 5.366 11.639 ( -3.722 -3.298 -5.798) 7.639 11.639 ( -3.722 -3.298 5.798) 7.639 11.739 ( -2.224 -5.548 -2.679) 6.550 11.739 ( -2.224 -5.548 2.679) 6.550 12.623 ( 0.584 8.366 -4.056) 9.316 12.623 ( 0.584 8.366 4.056) 9.316 12.827 ( 2.612 1.067 -7.585) 8.093 12.827 ( 2.612 1.067 7.585) 8.093 13.137 ( 6.017 2.276 -5.602) 8.530 13.137 ( 6.017 2.276 5.602) 8.530 13.489 ( 5.457 2.926 -6.630) 9.072 13.489 ( 5.457 2.926 6.630) 9.072 14.190 ( -10.527 -10.322 -2.874) 15.021 14.190 ( -10.527 -10.322 2.874) 15.021 14.279 ( -7.154 -7.681 -2.736) 10.847 14.279 ( -7.154 -7.681 2.736) 10.847 15.193 ( 5.542 7.082 -5.512) 10.547 15.193 ( 5.542 7.082 5.512) 10.547 15.450 ( -1.309 0.172 -6.145) 6.286 15.450 ( -1.309 0.172 6.145) 6.286 15.758 ( 2.852 0.328 -7.414) 7.950 15.758 ( 2.852 0.328 7.414) 7.950 17.724 ( 1.031 4.570 -5.510) 7.233 17.724 ( 1.031 4.570 5.510) 7.233 17.870 ( 8.564 4.259 -10.866) 14.476 17.870 ( 8.564 4.259 10.866) 14.476 18.146 ( 0.067 3.277 -1.636) 3.663 18.146 ( 0.067 3.277 1.636) 3.663 18.353 ( 8.162 5.190 -0.530) 9.686 18.353 ( 8.162 5.190 0.530) 9.686 18.936 ( -7.009 -7.826 -8.749) 13.671 18.936 ( -7.009 -7.826 8.749) 13.671 19.366 ( -15.574 -14.007 -20.922) 29.605 19.366 ( -15.574 -14.007 20.922) 29.605 ======================= Grid point 248 (38/42) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.991 ( 15.021 14.791 -4.235) 21.502 2.991 ( 15.021 14.791 4.235) 21.502 3.315 ( 6.435 2.467 -8.556) 10.986 3.315 ( 6.435 2.467 8.556) 10.986 3.390 ( 2.959 3.117 -6.985) 8.201 3.390 ( 2.959 3.117 6.985) 8.201 3.783 ( -14.393 -13.003 -10.830) 22.215 3.783 ( -14.393 -13.003 10.830) 22.215 3.904 ( 2.082 -1.517 -2.230) 3.407 3.904 ( 2.082 -1.517 2.230) 3.407 4.015 ( -6.837 -7.509 -4.158) 10.973 4.015 ( -6.837 -7.509 4.158) 10.973 4.652 ( 11.855 4.920 -4.432) 13.579 4.652 ( 11.855 4.920 4.432) 13.579 4.907 ( -7.132 -7.394 -2.720) 10.627 4.907 ( -7.132 -7.394 2.720) 10.627 4.948 ( -7.837 -8.229 -0.994) 11.407 4.948 ( -7.837 -8.229 0.994) 11.407 5.562 ( 5.262 8.069 -15.516) 18.264 5.562 ( 5.262 8.069 15.516) 18.264 5.841 ( 0.135 3.942 -12.036) 12.666 5.841 ( 0.135 3.942 12.036) 12.666 6.054 ( 10.743 9.169 -8.400) 16.433 6.054 ( 10.743 9.169 8.400) 16.433 6.316 ( -0.288 2.526 -5.031) 5.637 6.316 ( -0.288 2.526 5.031) 5.637 6.571 ( -18.383 -0.560 -15.538) 24.077 6.571 ( -18.383 -0.560 15.538) 24.077 7.387 ( 9.146 -2.982 -9.698) 13.660 7.387 ( 9.146 -2.982 9.698) 13.660 7.573 ( -2.703 -0.411 -9.311) 9.704 7.573 ( -2.703 -0.411 9.311) 9.704 7.889 ( -3.743 -0.395 -7.372) 8.277 7.889 ( -3.743 -0.395 7.372) 8.277 8.562 ( 3.137 -2.736 -5.545) 6.933 8.562 ( 3.137 -2.736 5.545) 6.933 9.120 ( 4.802 5.127 -14.449) 16.066 9.120 ( 4.802 5.127 14.449) 16.066 9.201 ( -1.282 0.795 -6.024) 6.210 9.201 ( -1.282 0.795 6.024) 6.210 9.506 ( -1.047 4.744 -8.031) 9.386 9.506 ( -1.047 4.744 8.031) 9.386 9.610 ( -5.066 0.547 -14.625) 15.487 9.610 ( -5.066 0.547 14.625) 15.487 9.804 ( -0.564 -0.214 -4.893) 4.930 9.804 ( -0.564 -0.214 4.893) 4.930 10.055 ( -3.386 -6.779 -10.686) 13.101 10.055 ( -3.386 -6.779 10.686) 13.101 10.697 ( 2.419 -0.977 -33.405) 33.507 10.697 ( 2.419 -0.977 33.405) 33.507 10.737 ( 2.352 -1.685 -23.836) 24.011 10.737 ( 2.352 -1.685 23.836) 24.011 11.309 ( -1.303 -1.717 -4.234) 4.751 11.309 ( -1.303 -1.717 4.234) 4.751 11.381 ( -0.094 0.010 -13.794) 13.794 11.381 ( -0.094 0.010 13.794) 13.794 11.601 ( 0.951 -0.905 -5.931) 6.074 11.601 ( 0.951 -0.905 5.931) 6.074 11.661 ( -1.299 -3.848 -3.190) 5.165 11.661 ( -1.299 -3.848 3.190) 5.165 12.701 ( 0.231 6.104 -7.104) 9.369 12.701 ( 0.231 6.104 7.104) 9.369 12.819 ( -3.575 2.205 -8.346) 9.344 12.819 ( -3.575 2.205 8.346) 9.344 13.292 ( 7.437 0.197 -10.052) 12.506 13.292 ( 7.437 0.197 10.052) 12.506 13.630 ( 7.810 2.919 -4.174) 9.324 13.630 ( 7.810 2.919 4.174) 9.324 13.921 ( -9.477 -8.623 -1.471) 12.898 13.921 ( -9.477 -8.623 1.471) 12.898 14.125 ( -3.017 -4.709 -1.506) 5.791 14.125 ( -3.017 -4.709 1.506) 5.791 15.289 ( -0.170 4.295 -2.272) 4.862 15.289 ( -0.170 4.295 2.272) 4.862 15.442 ( 0.196 -0.037 -11.931) 11.933 15.442 ( 0.196 -0.037 11.931) 11.933 15.790 ( 1.650 -1.187 -8.542) 8.780 15.790 ( 1.650 -1.187 8.542) 8.780 17.765 ( -0.689 3.301 -5.781) 6.692 17.765 ( -0.689 3.301 5.781) 6.692 18.037 ( 5.594 3.638 -7.576) 10.096 18.037 ( 5.594 3.638 7.576) 10.096 18.160 ( -0.492 -0.168 -5.771) 5.795 18.160 ( -0.492 -0.168 5.771) 5.795 18.509 ( 3.808 2.071 -5.675) 7.141 18.509 ( 3.808 2.071 5.675) 7.141 18.822 ( 2.021 -1.003 -9.824) 10.079 18.822 ( 2.021 -1.003 9.824) 10.079 19.024 ( -11.664 -9.352 -13.643) 20.240 19.024 ( -11.664 -9.352 13.643) 20.240 ======================= Grid point 264 (39/42) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( 13.168 22.808 -14.079) 29.864 2.527 ( 13.168 22.808 14.079) 29.864 2.743 ( 10.138 17.559 -22.244) 30.098 2.743 ( 10.138 17.559 22.244) 30.098 3.506 ( 0.654 1.133 -3.168) 3.428 3.506 ( 0.654 1.133 3.168) 3.428 3.922 ( -2.580 -4.468 -4.884) 7.104 3.922 ( -2.580 -4.468 4.884) 7.104 4.182 ( -5.552 -9.617 -2.114) 11.304 4.182 ( -5.552 -9.617 2.114) 11.304 4.264 ( -7.084 -12.270 -7.042) 15.822 4.264 ( -7.084 -12.270 7.042) 15.822 4.448 ( -0.747 -1.294 -1.020) 1.809 4.448 ( -0.747 -1.294 1.020) 1.809 5.061 ( 6.353 11.004 -15.849) 20.314 5.061 ( 6.353 11.004 15.849) 20.314 5.259 ( -9.076 -15.720 -5.506) 18.969 5.259 ( -9.076 -15.720 5.506) 18.969 5.285 ( 0.655 1.135 -9.961) 10.047 5.285 ( 0.655 1.135 9.961) 10.047 5.441 ( 12.889 22.325 -16.400) 30.553 5.441 ( 12.889 22.325 16.400) 30.553 6.153 ( -4.714 -8.165 -17.463) 19.846 6.153 ( -4.714 -8.165 17.463) 19.846 6.324 ( -1.789 -3.098 -18.125) 18.474 6.324 ( -1.789 -3.098 18.125) 18.474 7.003 ( -0.126 -0.218 -6.460) 6.464 7.003 ( -0.126 -0.218 6.460) 6.464 7.185 ( -3.222 -5.580 -9.247) 11.271 7.185 ( -3.222 -5.580 9.247) 11.271 7.605 ( -0.816 -1.414 -5.875) 6.098 7.605 ( -0.816 -1.414 5.875) 6.098 7.972 ( -0.261 -0.452 -6.533) 6.554 7.972 ( -0.261 -0.452 6.533) 6.554 8.490 ( 0.011 0.019 -11.917) 11.917 8.490 ( 0.011 0.019 11.917) 11.917 8.939 ( 5.092 8.819 -11.815) 15.598 8.939 ( 5.092 8.819 11.815) 15.598 9.208 ( 1.444 2.500 -8.251) 8.742 9.208 ( 1.444 2.500 8.251) 8.742 9.540 ( 0.669 1.158 -7.012) 7.138 9.540 ( 0.669 1.158 7.012) 7.138 9.633 ( 0.001 0.001 -3.858) 3.858 9.633 ( 0.001 0.001 3.858) 3.858 9.964 ( -1.579 -2.734 -6.962) 7.644 9.964 ( -1.579 -2.734 6.962) 7.644 10.169 ( -6.617 -11.461 -12.631) 18.295 10.169 ( -6.617 -11.461 12.631) 18.295 10.635 ( 1.572 2.724 -22.623) 22.840 10.635 ( 1.572 2.724 22.623) 22.840 10.675 ( -0.260 -0.450 -30.711) 30.715 10.675 ( -0.260 -0.450 30.711) 30.715 11.312 ( 2.479 4.294 -12.094) 13.071 11.312 ( 2.479 4.294 12.094) 13.071 11.429 ( -2.563 -4.439 -8.873) 10.247 11.429 ( -2.563 -4.439 8.873) 10.247 11.670 ( -3.003 -5.202 -6.598) 8.923 11.670 ( -3.003 -5.202 6.598) 8.923 11.712 ( -3.061 -5.301 -3.451) 7.027 11.712 ( -3.061 -5.301 3.451) 7.027 12.711 ( 5.550 9.613 -9.068) 14.334 12.711 ( 5.550 9.613 9.068) 14.334 12.757 ( 1.785 3.092 -5.397) 6.471 12.757 ( 1.785 3.092 5.397) 6.471 13.103 ( 0.632 1.095 -7.793) 7.895 13.103 ( 0.632 1.095 7.793) 7.895 13.454 ( 2.265 3.923 -7.758) 8.984 13.454 ( 2.265 3.923 7.758) 8.984 14.228 ( -7.262 -12.579 -2.305) 14.706 14.228 ( -7.262 -12.579 2.305) 14.706 14.301 ( -5.640 -9.769 -2.687) 11.596 14.301 ( -5.640 -9.769 2.687) 11.596 15.180 ( 5.486 9.503 -8.430) 13.837 15.180 ( 5.486 9.503 8.430) 13.837 15.468 ( -0.378 -0.654 -5.247) 5.301 15.468 ( -0.378 -0.654 5.247) 5.301 15.729 ( 0.885 1.533 -6.246) 6.492 15.729 ( 0.885 1.533 6.246) 6.492 17.771 ( 3.553 6.154 -8.572) 11.134 17.771 ( 3.553 6.154 8.572) 11.134 17.783 ( 3.067 5.312 -9.673) 11.454 17.783 ( 3.067 5.312 9.673) 11.454 18.174 ( 1.665 2.883 -2.272) 4.030 18.174 ( 1.665 2.883 2.272) 4.030 18.299 ( 4.364 7.559 -0.607) 8.749 18.299 ( 4.364 7.559 0.607) 8.749 18.957 ( -5.677 -9.834 -8.240) 14.029 18.957 ( -5.677 -9.834 8.240) 14.029 19.431 ( -10.658 -18.460 -21.032) 29.945 19.431 ( -10.658 -18.460 21.032) 29.945 ======================= Grid point 266 (40/42) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.943 ( 10.983 20.155 -7.062) 24.015 2.943 ( 10.983 20.155 7.062) 24.015 3.107 ( 16.534 10.871 -16.496) 25.761 3.107 ( 16.534 10.871 16.496) 25.761 3.490 ( -4.425 0.003 -1.584) 4.700 3.490 ( -4.425 0.003 1.584) 4.700 3.822 ( -3.058 -7.136 -2.294) 8.095 3.822 ( -3.058 -7.136 2.294) 8.095 3.897 ( -9.084 -13.281 -9.675) 18.775 3.897 ( -9.084 -13.281 9.675) 18.775 4.042 ( -6.620 -10.010 -6.164) 13.492 4.042 ( -6.620 -10.010 6.164) 13.492 4.544 ( 6.467 5.199 -4.420) 9.402 4.544 ( 6.467 5.199 4.420) 9.402 4.939 ( -6.305 -8.930 -5.361) 12.175 4.939 ( -6.305 -8.930 5.361) 12.175 4.981 ( -7.711 -11.879 -4.584) 14.886 4.981 ( -7.711 -11.879 4.584) 14.886 5.541 ( 8.883 13.354 -12.765) 20.498 5.541 ( 8.883 13.354 12.765) 20.498 5.874 ( 7.963 15.633 -9.152) 19.788 5.874 ( 7.963 15.633 9.152) 19.788 6.017 ( -1.558 -2.827 -14.750) 15.099 6.017 ( -1.558 -2.827 14.750) 15.099 6.335 ( 2.788 6.028 -9.233) 11.374 6.335 ( 2.788 6.028 9.233) 11.374 6.881 ( -16.243 2.790 -13.488) 21.296 6.881 ( -16.243 2.790 13.488) 21.296 7.170 ( 9.419 -9.282 -11.209) 17.335 7.170 ( 9.419 -9.282 11.209) 17.335 7.608 ( 0.209 2.769 -6.743) 7.293 7.608 ( 0.209 2.769 6.743) 7.293 7.936 ( -2.842 -1.998 -5.423) 6.441 7.936 ( -2.842 -1.998 5.423) 6.441 8.487 ( 1.503 -2.726 -9.345) 9.850 8.487 ( 1.503 -2.726 9.345) 9.850 9.097 ( 4.596 6.712 -9.371) 12.409 9.097 ( 4.596 6.712 9.371) 12.409 9.233 ( -0.698 1.316 -5.942) 6.126 9.233 ( -0.698 1.316 5.942) 6.126 9.577 ( -0.653 5.540 -8.975) 10.567 9.577 ( -0.653 5.540 8.975) 10.567 9.652 ( 1.192 0.905 -6.884) 7.045 9.652 ( 1.192 0.905 6.884) 7.045 9.867 ( -7.310 -0.519 -4.467) 8.583 9.867 ( -7.310 -0.519 4.467) 8.583 10.003 ( -0.120 -10.296 -9.238) 13.834 10.003 ( -0.120 -10.296 9.238) 13.834 10.658 ( 0.550 -0.268 -13.003) 13.017 10.658 ( 0.550 -0.268 13.003) 13.017 10.681 ( 1.771 -2.049 -7.612) 8.079 10.681 ( 1.771 -2.049 7.612) 8.079 11.323 ( -3.254 -3.541 -6.270) 7.902 11.323 ( -3.254 -3.541 6.270) 7.902 11.374 ( 1.118 0.384 -16.858) 16.900 11.374 ( 1.118 0.384 16.858) 16.900 11.591 ( -1.656 -1.944 -8.785) 9.148 11.591 ( -1.656 -1.944 8.785) 9.148 11.634 ( -0.872 -4.916 -4.484) 6.711 11.634 ( -0.872 -4.916 4.484) 6.711 12.788 ( -1.537 7.519 -8.047) 11.120 12.788 ( -1.537 7.519 8.047) 11.120 12.877 ( 1.996 4.919 -10.074) 11.387 12.877 ( 1.996 4.919 10.074) 11.387 13.166 ( 6.135 0.778 -7.958) 10.078 13.166 ( 6.135 0.778 7.958) 10.078 13.545 ( 4.945 3.011 -6.444) 8.662 13.545 ( 4.945 3.011 6.444) 8.662 13.975 ( -8.549 -11.727 -1.209) 14.562 13.975 ( -8.549 -11.727 1.209) 14.562 14.129 ( -4.419 -7.424 -1.185) 8.720 14.129 ( -4.419 -7.424 1.185) 8.720 15.324 ( 2.567 6.242 -7.097) 9.794 15.324 ( 2.567 6.242 7.097) 9.794 15.449 ( -1.052 -0.267 -7.553) 7.631 15.449 ( -1.052 -0.267 7.553) 7.631 15.749 ( 1.311 -1.032 -6.727) 6.931 15.749 ( 1.311 -1.032 6.727) 6.931 17.831 ( -1.614 6.576 -9.629) 11.771 17.831 ( -1.614 6.576 9.629) 11.771 17.938 ( 8.679 2.829 -10.834) 14.167 17.938 ( 8.679 2.829 10.834) 14.167 18.192 ( -1.938 0.214 -3.164) 3.717 18.192 ( -1.938 0.214 3.164) 3.717 18.464 ( 5.974 6.723 -2.916) 9.455 18.464 ( 5.974 6.723 2.916) 9.455 18.794 ( -2.633 -5.994 -9.519) 11.553 18.794 ( -2.633 -5.994 9.519) 11.553 19.106 ( -10.391 -13.089 -13.723) 21.625 19.106 ( -10.391 -13.089 13.723) 21.625 ======================= Grid point 268 (41/42) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.209 ( -3.010 5.214 -4.797) 7.698 3.209 ( -3.010 5.214 4.797) 7.698 3.343 ( -2.840 4.919 -4.881) 7.489 3.343 ( -2.840 4.919 4.881) 7.489 3.438 ( 2.364 -4.095 -11.761) 12.676 3.438 ( 2.364 -4.095 11.761) 12.676 3.606 ( 0.022 -0.038 -12.671) 12.672 3.606 ( 0.022 -0.038 12.671) 12.672 3.846 ( 3.420 -5.924 -11.785) 13.626 3.846 ( 3.420 -5.924 11.785) 13.626 3.893 ( 2.224 -3.852 -2.857) 5.287 3.893 ( 2.224 -3.852 2.857) 5.287 4.703 ( 1.544 -2.674 -4.497) 5.455 4.703 ( 1.544 -2.674 4.497) 5.455 4.763 ( 0.797 -1.380 -4.991) 5.239 4.763 ( 0.797 -1.380 4.991) 5.239 4.858 ( 1.899 -3.289 -4.499) 5.887 4.858 ( 1.899 -3.289 4.499) 5.887 5.705 ( -3.324 5.758 -19.813) 20.898 5.705 ( -3.324 5.758 19.813) 20.898 5.879 ( -1.050 1.819 -17.420) 17.546 5.879 ( -1.050 1.819 17.420) 17.546 6.095 ( 1.631 -2.826 -9.635) 10.173 6.095 ( 1.631 -2.826 9.635) 10.173 6.523 ( -6.450 11.171 -17.682) 21.887 6.523 ( -6.450 11.171 17.682) 21.887 6.632 ( -5.515 9.552 -15.132) 18.725 6.632 ( -5.515 9.552 15.132) 18.725 7.219 ( 7.409 -12.833 -12.648) 19.482 7.219 ( 7.409 -12.833 12.648) 19.482 7.637 ( -3.080 5.335 -9.607) 11.413 7.637 ( -3.080 5.335 9.607) 11.413 7.882 ( 0.452 -0.782 -5.664) 5.736 7.882 ( 0.452 -0.782 5.664) 5.736 8.488 ( 2.387 -4.134 -8.018) 9.331 8.488 ( 2.387 -4.134 8.018) 9.331 9.194 ( -0.984 1.705 -9.384) 9.589 9.194 ( -0.984 1.705 9.384) 9.589 9.214 ( -0.790 1.369 -5.536) 5.757 9.214 ( -0.790 1.369 5.536) 5.757 9.614 ( -2.752 4.766 -6.940) 8.857 9.614 ( -2.752 4.766 6.940) 8.857 9.652 ( -2.104 3.644 -17.166) 17.674 9.652 ( -2.104 3.644 17.166) 17.674 9.798 ( -0.102 0.177 -6.358) 6.361 9.798 ( -0.102 0.177 6.358) 6.361 9.952 ( 2.532 -4.385 -6.333) 8.109 9.952 ( 2.532 -4.385 6.333) 8.109 10.664 ( 1.175 -2.035 -36.357) 36.433 10.664 ( 1.175 -2.035 36.357) 36.433 10.683 ( 1.804 -3.124 -30.337) 30.551 10.683 ( 1.804 -3.124 30.337) 30.551 11.272 ( 0.932 -1.614 -7.568) 7.795 11.272 ( 0.932 -1.614 7.568) 7.795 11.384 ( -0.099 0.171 -20.272) 20.273 11.384 ( -0.099 0.171 20.272) 20.273 11.579 ( 0.886 -1.534 -6.741) 6.970 11.579 ( 0.886 -1.534 6.741) 6.970 11.594 ( 1.557 -2.696 -8.078) 8.657 11.594 ( 1.557 -2.696 8.078) 8.657 12.818 ( -3.447 5.971 -10.289) 12.386 12.818 ( -3.447 5.971 10.289) 12.386 12.905 ( -3.129 5.419 -10.179) 11.949 12.905 ( -3.129 5.419 10.179) 11.949 13.246 ( 2.539 -4.397 -9.053) 10.380 13.246 ( 2.539 -4.397 9.053) 10.380 13.650 ( 0.924 -1.601 -4.602) 4.959 13.650 ( 0.924 -1.601 4.602) 4.959 13.788 ( 2.228 -3.860 -1.671) 4.760 13.788 ( 2.228 -3.860 1.671) 4.760 14.049 ( 1.680 -2.910 -0.504) 3.398 14.049 ( 1.680 -2.910 0.504) 3.398 15.376 ( -2.415 4.182 -4.271) 6.447 15.376 ( -2.415 4.182 4.271) 6.447 15.438 ( 0.123 -0.213 -11.599) 11.601 15.438 ( 0.123 -0.213 11.599) 11.601 15.755 ( 1.268 -2.197 -6.560) 7.033 15.755 ( 1.268 -2.197 6.560) 7.033 17.849 ( -3.194 5.531 -9.900) 11.782 17.849 ( -3.194 5.531 9.900) 11.782 18.096 ( -0.046 0.079 -6.276) 6.276 18.096 ( -0.045 0.079 6.276) 6.276 18.108 ( 1.752 -3.034 -11.258) 11.790 18.108 ( 1.752 -3.034 11.258) 11.790 18.550 ( -1.899 3.289 -6.022) 7.119 18.550 ( -1.899 3.289 6.022) 7.119 18.830 ( 1.191 -2.063 -9.214) 9.517 18.830 ( 1.191 -2.063 9.214) 9.517 18.862 ( 2.563 -4.439 -10.236) 11.448 18.862 ( 2.563 -4.439 10.236) 11.448 ======================= Grid point 288 (42/42) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.277 ( 7.151 12.387 -5.444) 15.304 3.277 ( 7.151 12.387 5.444) 15.304 3.290 ( 4.851 8.402 -13.430) 16.568 3.290 ( 4.851 8.402 13.430) 16.568 3.457 ( -2.933 -5.080 -5.704) 8.182 3.457 ( -2.933 -5.080 5.704) 8.182 3.687 ( -2.847 -4.931 -12.345) 13.595 3.687 ( -2.847 -4.931 12.345) 13.595 3.723 ( -1.631 -2.825 -8.899) 9.478 3.723 ( -1.631 -2.825 8.899) 9.478 3.858 ( -4.941 -8.559 -3.662) 10.539 3.858 ( -4.941 -8.559 3.662) 10.539 4.648 ( 3.119 5.402 -4.459) 7.668 4.648 ( 3.119 5.402 4.459) 7.668 4.798 ( -3.781 -6.550 -4.862) 8.991 4.798 ( -3.781 -6.550 4.862) 8.991 4.805 ( -2.750 -4.764 -5.292) 7.633 4.805 ( -2.750 -4.764 5.292) 7.633 5.758 ( 5.012 8.681 -18.952) 21.440 5.758 ( 5.012 8.681 18.952) 21.440 5.912 ( -2.973 -5.149 -20.723) 21.559 5.912 ( -2.973 -5.149 20.723) 21.559 6.051 ( 1.378 2.387 -10.581) 10.934 6.051 ( 1.378 2.387 10.581) 10.934 6.594 ( 10.176 17.625 -13.700) 24.533 6.594 ( 10.176 17.625 13.700) 24.533 6.922 ( -4.987 -8.637 -14.724) 17.783 6.922 ( -4.987 -8.637 14.724) 17.783 6.943 ( -2.626 -4.548 -16.011) 16.850 6.943 ( -2.626 -4.548 16.011) 16.850 7.707 ( 3.767 6.525 -8.013) 10.999 7.707 ( 3.767 6.525 8.013) 10.999 7.865 ( -3.063 -5.305 -6.773) 9.132 7.865 ( -3.063 -5.305 6.773) 9.132 8.441 ( -0.872 -1.511 -9.658) 9.815 8.441 ( -0.872 -1.511 9.658) 9.815 9.199 ( 2.096 3.631 -6.814) 8.000 9.199 ( 2.096 3.631 6.814) 8.000 9.239 ( -0.354 -0.613 -5.471) 5.516 9.239 ( -0.354 -0.613 5.471) 5.516 9.665 ( 0.411 0.712 -7.329) 7.375 9.665 ( 0.411 0.712 7.329) 7.375 9.684 ( 2.223 3.851 -16.985) 17.558 9.684 ( 2.223 3.851 16.985) 17.558 9.844 ( -1.606 -2.782 -5.890) 6.708 9.844 ( -1.606 -2.782 5.890) 6.708 9.873 ( -1.158 -2.005 -2.066) 3.103 9.873 ( -1.158 -2.005 2.066) 3.103 10.642 ( -0.491 -0.850 -34.795) 34.809 10.642 ( -0.491 -0.850 34.795) 34.809 10.647 ( -0.632 -1.095 -32.405) 32.430 10.647 ( -0.632 -1.095 32.405) 32.430 11.256 ( -1.257 -2.177 -8.826) 9.177 11.256 ( -1.257 -2.177 8.826) 9.177 11.386 ( 0.170 0.294 -23.809) 23.812 11.386 ( 0.170 0.294 23.809) 23.812 11.560 ( -0.594 -1.030 -10.327) 10.395 11.560 ( -0.594 -1.030 10.327) 10.395 11.567 ( -1.107 -1.917 -7.733) 8.043 11.567 ( -1.107 -1.917 7.733) 8.043 12.899 ( 2.567 4.446 -11.591) 12.677 12.899 ( 2.567 4.446 11.591) 12.677 12.961 ( 0.744 1.289 -14.143) 14.222 12.961 ( 0.744 1.289 14.143) 14.222 13.184 ( 0.808 1.399 -11.682) 11.793 13.184 ( 0.808 1.399 11.682) 11.793 13.613 ( 2.558 4.430 -5.809) 7.740 13.613 ( 2.558 4.430 5.809) 7.740 13.764 ( -5.452 -9.443 -2.657) 11.222 13.764 ( -5.452 -9.443 2.657) 11.222 14.020 ( -1.870 -3.239 -0.795) 3.823 14.020 ( -1.870 -3.239 0.795) 3.823 15.416 ( 1.727 2.991 -9.470) 10.081 15.416 ( 1.727 2.991 9.470) 10.081 15.442 ( -0.267 -0.462 -8.332) 8.349 15.442 ( -0.267 -0.462 8.332) 8.349 15.728 ( -0.490 -0.848 -4.792) 4.891 15.728 ( -0.490 -0.848 4.792) 4.891 17.964 ( 2.472 4.282 -12.244) 13.205 17.964 ( 2.472 4.282 12.244) 13.205 17.983 ( 2.674 4.631 -10.771) 12.025 17.983 ( 2.674 4.631 10.771) 12.025 18.126 ( -3.777 -6.542 -8.430) 11.320 18.126 ( -3.777 -6.542 8.430) 11.320 18.615 ( 4.664 8.078 -5.290) 10.724 18.615 ( 4.664 8.078 5.290) 10.724 18.733 ( 0.032 0.055 -6.943) 6.943 18.733 ( 0.032 0.055 6.943) 6.943 18.868 ( -6.578 -11.394 -7.072) 14.936 18.868 ( -6.578 -11.394 7.072) 14.936 =================== 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 3/36000 10.0 7958.988 7958.988 2819.960 0.000 0.000 -0.000 3/36000 20.0 4206.293 4206.293 3540.559 0.000 0.000 -0.000 3/36000 30.0 1362.686 1362.686 1511.022 0.000 -0.000 -0.000 3/36000 40.0 569.210 569.210 714.971 0.000 -0.000 -0.000 3/36000 50.0 296.588 296.588 395.301 0.000 -0.000 -0.000 3/36000 60.0 179.380 179.380 245.925 0.000 -0.000 -0.000 3/36000 70.0 120.223 120.223 167.013 0.000 -0.000 -0.000 3/36000 80.0 86.734 86.734 121.184 0.000 -0.000 -0.000 3/36000 90.0 66.094 66.094 92.534 0.000 -0.000 -0.000 3/36000 100.0 52.516 52.516 73.543 0.000 -0.000 -0.000 3/36000 110.0 43.112 43.112 60.340 0.000 -0.000 -0.000 3/36000 120.0 36.321 36.321 50.790 0.000 -0.000 -0.000 3/36000 130.0 31.245 31.245 43.651 0.000 -0.000 -0.000 3/36000 140.0 27.342 27.342 38.162 0.000 -0.000 -0.000 3/36000 150.0 24.266 24.266 33.839 0.000 -0.000 -0.000 3/36000 160.0 21.792 21.792 30.364 0.000 -0.000 -0.000 3/36000 170.0 19.765 19.765 27.521 0.000 -0.000 -0.000 3/36000 180.0 18.079 18.079 25.157 0.000 -0.000 -0.000 3/36000 190.0 16.657 16.657 23.166 0.000 -0.000 -0.000 3/36000 200.0 15.444 15.444 21.468 0.000 -0.000 -0.000 3/36000 210.0 14.397 14.397 20.004 0.000 -0.000 -0.000 3/36000 220.0 13.486 13.486 18.730 0.000 -0.000 -0.000 3/36000 230.0 12.685 12.685 17.612 0.000 -0.000 -0.000 3/36000 240.0 11.977 11.977 16.624 0.000 -0.000 -0.000 3/36000 250.0 11.346 11.346 15.744 0.000 -0.000 -0.000 3/36000 260.0 10.780 10.780 14.955 0.000 -0.000 -0.000 3/36000 270.0 10.270 10.270 14.244 0.000 -0.000 -0.000 3/36000 280.0 9.808 9.808 13.600 0.000 -0.000 -0.000 3/36000 290.0 9.387 9.387 13.014 0.000 -0.000 -0.000 3/36000 300.0 9.002 9.002 12.479 0.000 -0.000 -0.000 3/36000 310.0 8.649 8.649 11.987 0.000 -0.000 -0.000 3/36000 320.0 8.324 8.324 11.535 0.000 -0.000 -0.000 3/36000 330.0 8.023 8.023 11.116 0.000 -0.000 -0.000 3/36000 340.0 7.744 7.744 10.728 0.000 -0.000 -0.000 3/36000 350.0 7.484 7.484 10.368 0.000 -0.000 -0.000 3/36000 360.0 7.242 7.242 10.032 0.000 -0.000 -0.000 3/36000 370.0 7.016 7.016 9.717 0.000 -0.000 -0.000 3/36000 380.0 6.804 6.804 9.423 0.000 -0.000 -0.000 3/36000 390.0 6.605 6.605 9.147 0.000 -0.000 -0.000 3/36000 400.0 6.418 6.418 8.887 0.000 -0.000 -0.000 3/36000 410.0 6.241 6.241 8.642 0.000 -0.000 -0.000 3/36000 420.0 6.074 6.074 8.410 0.000 -0.000 -0.000 3/36000 430.0 5.916 5.916 8.191 0.000 -0.000 -0.000 3/36000 440.0 5.767 5.767 7.984 0.000 -0.000 -0.000 3/36000 450.0 5.625 5.625 7.787 0.000 -0.000 -0.000 3/36000 460.0 5.490 5.490 7.600 0.000 -0.000 -0.000 3/36000 470.0 5.362 5.362 7.422 0.000 -0.000 -0.000 3/36000 480.0 5.240 5.240 7.253 0.000 -0.000 -0.000 3/36000 490.0 5.123 5.123 7.091 0.000 -0.000 -0.000 3/36000 500.0 5.012 5.012 6.937 0.000 -0.000 -0.000 3/36000 510.0 4.905 4.905 6.789 0.000 -0.000 -0.000 3/36000 520.0 4.803 4.803 6.648 0.000 -0.000 -0.000 3/36000 530.0 4.706 4.706 6.513 0.000 -0.000 -0.000 3/36000 540.0 4.612 4.612 6.383 0.000 -0.000 -0.000 3/36000 550.0 4.522 4.522 6.258 0.000 -0.000 -0.000 3/36000 560.0 4.436 4.436 6.139 0.000 -0.000 -0.000 3/36000 570.0 4.353 4.353 6.023 0.000 -0.000 -0.000 3/36000 580.0 4.273 4.273 5.913 0.000 -0.000 -0.000 3/36000 590.0 4.196 4.196 5.806 0.000 -0.000 -0.000 3/36000 600.0 4.122 4.122 5.703 0.000 -0.000 -0.000 3/36000 610.0 4.050 4.050 5.604 0.000 -0.000 -0.000 3/36000 620.0 3.981 3.981 5.509 0.000 -0.000 -0.000 3/36000 630.0 3.914 3.914 5.416 0.000 -0.000 -0.000 3/36000 640.0 3.850 3.850 5.327 0.000 -0.000 -0.000 3/36000 650.0 3.788 3.788 5.241 0.000 -0.000 -0.000 3/36000 660.0 3.727 3.727 5.157 0.000 -0.000 -0.000 3/36000 670.0 3.669 3.669 5.077 0.000 -0.000 -0.000 3/36000 680.0 3.612 3.612 4.998 0.000 -0.000 -0.000 3/36000 690.0 3.558 3.558 4.922 0.000 -0.000 -0.000 3/36000 700.0 3.505 3.505 4.849 0.000 -0.000 -0.000 3/36000 710.0 3.453 3.453 4.778 0.000 -0.000 -0.000 3/36000 720.0 3.403 3.403 4.708 0.000 -0.000 -0.000 3/36000 730.0 3.355 3.355 4.641 0.000 -0.000 -0.000 3/36000 740.0 3.307 3.307 4.576 0.000 -0.000 -0.000 3/36000 750.0 3.262 3.262 4.513 0.000 -0.000 -0.000 3/36000 760.0 3.217 3.217 4.451 0.000 -0.000 -0.000 3/36000 770.0 3.174 3.174 4.391 0.000 -0.000 -0.000 3/36000 780.0 3.132 3.132 4.333 0.000 -0.000 -0.000 3/36000 790.0 3.091 3.091 4.276 0.000 -0.000 -0.000 3/36000 800.0 3.051 3.051 4.220 0.000 -0.000 -0.000 3/36000 810.0 3.012 3.012 4.167 0.000 -0.000 -0.000 3/36000 820.0 2.974 2.974 4.114 0.000 -0.000 -0.000 3/36000 830.0 2.937 2.937 4.063 0.000 -0.000 -0.000 3/36000 840.0 2.901 2.901 4.013 0.000 -0.000 -0.000 3/36000 850.0 2.866 2.866 3.964 0.000 -0.000 -0.000 3/36000 860.0 2.831 2.831 3.917 0.000 -0.000 -0.000 3/36000 870.0 2.798 2.798 3.871 0.000 -0.000 -0.000 3/36000 880.0 2.765 2.765 3.825 0.000 -0.000 -0.000 3/36000 890.0 2.733 2.733 3.781 0.000 -0.000 -0.000 3/36000 900.0 2.702 2.702 3.738 0.000 -0.000 -0.000 3/36000 910.0 2.671 2.671 3.696 0.000 -0.000 -0.000 3/36000 920.0 2.642 2.642 3.655 0.000 -0.000 -0.000 3/36000 930.0 2.613 2.613 3.614 0.000 -0.000 -0.000 3/36000 940.0 2.584 2.584 3.575 0.000 -0.000 -0.000 3/36000 950.0 2.556 2.556 3.536 0.000 -0.000 -0.000 3/36000 960.0 2.529 2.529 3.499 0.000 -0.000 -0.000 3/36000 970.0 2.502 2.502 3.462 0.000 -0.000 -0.000 3/36000 980.0 2.476 2.476 3.426 0.000 -0.000 -0.000 3/36000 990.0 2.451 2.451 3.390 0.000 -0.000 -0.000 3/36000 1000.0 2.426 2.426 3.355 0.000 -0.000 -0.000 3/36000 Thermal conductivity related properties were written into "kappa-m10104.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:54:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|