----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:54:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2nm (102) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.945000990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.945000990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.151827650000000 Atomic positions (fractional): *1 S 0.81857949789435 0.81857949789435 0.72351725398352 32.065 2 S 0.68142050210565 0.31857949789435 0.22351725398353 32.065 3 S 0.31857949789435 0.68142050210565 0.22351725398353 32.065 4 S 0.18142050210565 0.18142050210565 0.72351725398352 32.065 *5 S 0.50000000000000 0.50000000000000 0.47815748527026 32.065 6 S 0.00000000000000 0.00000000000000 0.97815748527026 32.065 *7 S 0.69447053033384 0.02018695920344 0.22501111246752 32.065 8 S 0.30552946966616 0.97981304079656 0.22501111246752 32.065 9 S 0.52018695920344 0.80552946966616 0.72501111246752 32.065 10 S 0.47981304079656 0.19447053033384 0.72501111246752 32.065 11 S 0.97981304079656 0.30552946966616 0.22501111246752 32.065 12 S 0.19447053033384 0.47981304079656 0.72501111246752 32.065 13 S 0.02018695920344 0.69447053033384 0.22501111246752 32.065 14 S 0.80552946966616 0.52018695920344 0.72501111246752 32.065 *15 Cs 0.82943493432145 0.17056506567855 0.72102820948885 132.905 16 Cs 0.67056506567855 0.67056506567855 0.22102820948885 132.905 17 Cs 0.32943493432145 0.32943493432145 0.22102820948885 132.905 18 Cs 0.17056506567855 0.82943493432145 0.72102820948885 132.905 *19 Hg 0.90102962716931 0.90102962716931 0.30558577341983 200.590 20 Hg 0.59897037283069 0.40102962716931 0.80558577341983 200.590 21 Hg 0.40102962716931 0.59897037283069 0.80558577341983 200.590 22 Hg 0.09897037283069 0.09897037283069 0.30558577341983 200.590 *23 Hg 0.57591481917944 0.15274712400028 0.22567389776881 200.590 24 Hg 0.42408518082056 0.84725287599972 0.22567389776881 200.590 25 Hg 0.65274712400028 0.92408518082056 0.72567389776881 200.590 26 Hg 0.34725287599972 0.07591481917944 0.72567389776881 200.590 27 Hg 0.84725287599972 0.42408518082056 0.22567389776881 200.590 28 Hg 0.07591481917944 0.34725287599972 0.72567389776881 200.590 29 Hg 0.92408518082056 0.65274712400028 0.72567389776881 200.590 30 Hg 0.15274712400028 0.57591481917944 0.22567389776881 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.945000990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.945000990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.151827650000000 Atomic positions (fractional): *1 S 0.81857949789435 0.81857949789435 0.72351725398352 32.065 > 1 2 S 0.68142050210565 0.31857949789435 0.22351725398353 32.065 > 2 3 S 0.31857949789435 0.68142050210565 0.22351725398353 32.065 > 3 4 S 0.18142050210565 0.18142050210565 0.72351725398352 32.065 > 4 *5 S 0.50000000000000 0.50000000000000 0.47815748527026 32.065 > 5 6 S 0.00000000000000 0.00000000000000 0.97815748527026 32.065 > 6 *7 S 0.69447053033384 0.02018695920344 0.22501111246752 32.065 > 7 8 S 0.30552946966616 0.97981304079656 0.22501111246752 32.065 > 8 9 S 0.52018695920344 0.80552946966616 0.72501111246752 32.065 > 9 10 S 0.47981304079656 0.19447053033384 0.72501111246752 32.065 > 10 11 S 0.97981304079656 0.30552946966616 0.22501111246752 32.065 > 11 12 S 0.19447053033384 0.47981304079656 0.72501111246752 32.065 > 12 13 S 0.02018695920344 0.69447053033384 0.22501111246752 32.065 > 13 14 S 0.80552946966616 0.52018695920344 0.72501111246752 32.065 > 14 *15 Cs 0.82943493432145 0.17056506567855 0.72102820948885 132.905 > 15 16 Cs 0.67056506567855 0.67056506567855 0.22102820948885 132.905 > 16 17 Cs 0.32943493432145 0.32943493432145 0.22102820948885 132.905 > 17 18 Cs 0.17056506567855 0.82943493432145 0.72102820948885 132.905 > 18 *19 Hg 0.90102962716931 0.90102962716931 0.30558577341983 200.590 > 19 20 Hg 0.59897037283069 0.40102962716931 0.80558577341983 200.590 > 20 21 Hg 0.40102962716931 0.59897037283069 0.80558577341983 200.590 > 21 22 Hg 0.09897037283069 0.09897037283069 0.30558577341983 200.590 > 22 *23 Hg 0.57591481917944 0.15274712400028 0.22567389776881 200.590 > 23 24 Hg 0.42408518082056 0.84725287599972 0.22567389776881 200.590 > 24 25 Hg 0.65274712400028 0.92408518082056 0.72567389776881 200.590 > 25 26 Hg 0.34725287599972 0.07591481917944 0.72567389776881 200.590 > 26 27 Hg 0.84725287599972 0.42408518082056 0.22567389776881 200.590 > 27 28 Hg 0.07591481917944 0.34725287599972 0.72567389776881 200.590 > 28 29 Hg 0.92408518082056 0.65274712400028 0.72567389776881 200.590 > 29 30 Hg 0.15274712400028 0.57591481917944 0.22567389776881 200.590 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.945000990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.945000990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.607310600000002 Atomic positions (fractional): *1 S 0.81857949789435 0.81857949789435 0.18087931349588 32.065 > 1 2 S 0.81857949789435 0.81857949789435 0.43087931349588 32.065 > 1 3 S 0.81857949789435 0.81857949789435 0.68087931349588 32.065 > 1 4 S 0.81857949789435 0.81857949789435 0.93087931349588 32.065 > 1 5 S 0.68142050210565 0.31857949789435 0.05587931349588 32.065 > 2 6 S 0.68142050210565 0.31857949789435 0.30587931349588 32.065 > 2 7 S 0.68142050210565 0.31857949789435 0.55587931349588 32.065 > 2 8 S 0.68142050210565 0.31857949789435 0.80587931349588 32.065 > 2 9 S 0.31857949789435 0.68142050210565 0.05587931349588 32.065 > 3 10 S 0.31857949789435 0.68142050210565 0.30587931349588 32.065 > 3 11 S 0.31857949789435 0.68142050210565 0.55587931349588 32.065 > 3 12 S 0.31857949789435 0.68142050210565 0.80587931349588 32.065 > 3 13 S 0.18142050210565 0.18142050210565 0.18087931349588 32.065 > 4 14 S 0.18142050210565 0.18142050210565 0.43087931349588 32.065 > 4 15 S 0.18142050210565 0.18142050210565 0.68087931349588 32.065 > 4 16 S 0.18142050210565 0.18142050210565 0.93087931349588 32.065 > 4 *17 S 0.50000000000000 0.50000000000000 0.11953937131756 32.065 > 5 18 S 0.50000000000000 0.50000000000000 0.36953937131756 32.065 > 5 19 S 0.50000000000000 0.50000000000000 0.61953937131756 32.065 > 5 20 S 0.50000000000000 0.50000000000000 0.86953937131756 32.065 > 5 21 S 0.00000000000000 0.00000000000000 0.24453937131756 32.065 > 6 22 S 0.00000000000000 0.00000000000000 0.49453937131756 32.065 > 6 23 S 0.00000000000000 0.00000000000000 0.74453937131756 32.065 > 6 24 S 0.00000000000000 0.00000000000000 0.99453937131756 32.065 > 6 *25 S 0.69447053033384 0.02018695920344 0.05625277811688 32.065 > 7 26 S 0.69447053033384 0.02018695920344 0.30625277811688 32.065 > 7 27 S 0.69447053033384 0.02018695920344 0.55625277811688 32.065 > 7 28 S 0.69447053033384 0.02018695920344 0.80625277811688 32.065 > 7 29 S 0.30552946966616 0.97981304079656 0.05625277811688 32.065 > 8 30 S 0.30552946966616 0.97981304079656 0.30625277811688 32.065 > 8 31 S 0.30552946966616 0.97981304079656 0.55625277811688 32.065 > 8 32 S 0.30552946966616 0.97981304079656 0.80625277811688 32.065 > 8 33 S 0.52018695920344 0.80552946966616 0.18125277811688 32.065 > 9 34 S 0.52018695920344 0.80552946966616 0.43125277811688 32.065 > 9 35 S 0.52018695920344 0.80552946966616 0.68125277811688 32.065 > 9 36 S 0.52018695920344 0.80552946966616 0.93125277811688 32.065 > 9 37 S 0.47981304079656 0.19447053033384 0.18125277811688 32.065 > 10 38 S 0.47981304079656 0.19447053033384 0.43125277811688 32.065 > 10 39 S 0.47981304079656 0.19447053033384 0.68125277811688 32.065 > 10 40 S 0.47981304079656 0.19447053033384 0.93125277811688 32.065 > 10 41 S 0.97981304079656 0.30552946966616 0.05625277811688 32.065 > 11 42 S 0.97981304079656 0.30552946966616 0.30625277811688 32.065 > 11 43 S 0.97981304079656 0.30552946966616 0.55625277811688 32.065 > 11 44 S 0.97981304079656 0.30552946966616 0.80625277811688 32.065 > 11 45 S 0.19447053033384 0.47981304079656 0.18125277811688 32.065 > 12 46 S 0.19447053033384 0.47981304079656 0.43125277811688 32.065 > 12 47 S 0.19447053033384 0.47981304079656 0.68125277811688 32.065 > 12 48 S 0.19447053033384 0.47981304079656 0.93125277811688 32.065 > 12 49 S 0.02018695920344 0.69447053033384 0.05625277811688 32.065 > 13 50 S 0.02018695920344 0.69447053033384 0.30625277811688 32.065 > 13 51 S 0.02018695920344 0.69447053033384 0.55625277811688 32.065 > 13 52 S 0.02018695920344 0.69447053033384 0.80625277811688 32.065 > 13 53 S 0.80552946966616 0.52018695920344 0.18125277811688 32.065 > 14 54 S 0.80552946966616 0.52018695920344 0.43125277811688 32.065 > 14 55 S 0.80552946966616 0.52018695920344 0.68125277811688 32.065 > 14 56 S 0.80552946966616 0.52018695920344 0.93125277811688 32.065 > 14 *57 Cs 0.82943493432145 0.17056506567855 0.18025705237221 132.905 > 15 58 Cs 0.82943493432145 0.17056506567855 0.43025705237221 132.905 > 15 59 Cs 0.82943493432145 0.17056506567855 0.68025705237221 132.905 > 15 60 Cs 0.82943493432145 0.17056506567855 0.93025705237221 132.905 > 15 61 Cs 0.67056506567855 0.67056506567855 0.05525705237221 132.905 > 16 62 Cs 0.67056506567855 0.67056506567855 0.30525705237221 132.905 > 16 63 Cs 0.67056506567855 0.67056506567855 0.55525705237221 132.905 > 16 64 Cs 0.67056506567855 0.67056506567855 0.80525705237221 132.905 > 16 65 Cs 0.32943493432145 0.32943493432145 0.05525705237221 132.905 > 17 66 Cs 0.32943493432145 0.32943493432145 0.30525705237221 132.905 > 17 67 Cs 0.32943493432145 0.32943493432145 0.55525705237221 132.905 > 17 68 Cs 0.32943493432145 0.32943493432145 0.80525705237221 132.905 > 17 69 Cs 0.17056506567855 0.82943493432145 0.18025705237221 132.905 > 18 70 Cs 0.17056506567855 0.82943493432145 0.43025705237221 132.905 > 18 71 Cs 0.17056506567855 0.82943493432145 0.68025705237221 132.905 > 18 72 Cs 0.17056506567855 0.82943493432145 0.93025705237221 132.905 > 18 *73 Hg 0.90102962716931 0.90102962716931 0.07639644335496 200.590 > 19 74 Hg 0.90102962716931 0.90102962716931 0.32639644335496 200.590 > 19 75 Hg 0.90102962716931 0.90102962716931 0.57639644335496 200.590 > 19 76 Hg 0.90102962716931 0.90102962716931 0.82639644335496 200.590 > 19 77 Hg 0.59897037283069 0.40102962716931 0.20139644335496 200.590 > 20 78 Hg 0.59897037283069 0.40102962716931 0.45139644335496 200.590 > 20 79 Hg 0.59897037283069 0.40102962716931 0.70139644335496 200.590 > 20 80 Hg 0.59897037283069 0.40102962716931 0.95139644335496 200.590 > 20 81 Hg 0.40102962716931 0.59897037283069 0.20139644335496 200.590 > 21 82 Hg 0.40102962716931 0.59897037283069 0.45139644335496 200.590 > 21 83 Hg 0.40102962716931 0.59897037283069 0.70139644335496 200.590 > 21 84 Hg 0.40102962716931 0.59897037283069 0.95139644335496 200.590 > 21 85 Hg 0.09897037283069 0.09897037283069 0.07639644335496 200.590 > 22 86 Hg 0.09897037283069 0.09897037283069 0.32639644335496 200.590 > 22 87 Hg 0.09897037283069 0.09897037283069 0.57639644335496 200.590 > 22 88 Hg 0.09897037283069 0.09897037283069 0.82639644335496 200.590 > 22 *89 Hg 0.57591481917944 0.15274712400028 0.05641847444220 200.590 > 23 90 Hg 0.57591481917944 0.15274712400028 0.30641847444220 200.590 > 23 91 Hg 0.57591481917944 0.15274712400028 0.55641847444220 200.590 > 23 92 Hg 0.57591481917944 0.15274712400028 0.80641847444220 200.590 > 23 93 Hg 0.42408518082056 0.84725287599972 0.05641847444220 200.590 > 24 94 Hg 0.42408518082056 0.84725287599972 0.30641847444220 200.590 > 24 95 Hg 0.42408518082056 0.84725287599972 0.55641847444220 200.590 > 24 96 Hg 0.42408518082056 0.84725287599972 0.80641847444220 200.590 > 24 97 Hg 0.65274712400028 0.92408518082056 0.18141847444220 200.590 > 25 98 Hg 0.65274712400028 0.92408518082056 0.43141847444220 200.590 > 25 99 Hg 0.65274712400028 0.92408518082056 0.68141847444220 200.590 > 25 100 Hg 0.65274712400028 0.92408518082056 0.93141847444220 200.590 > 25 101 Hg 0.34725287599972 0.07591481917944 0.18141847444220 200.590 > 26 102 Hg 0.34725287599972 0.07591481917944 0.43141847444220 200.590 > 26 103 Hg 0.34725287599972 0.07591481917944 0.68141847444220 200.590 > 26 104 Hg 0.34725287599972 0.07591481917944 0.93141847444220 200.590 > 26 105 Hg 0.84725287599972 0.42408518082056 0.05641847444220 200.590 > 27 106 Hg 0.84725287599972 0.42408518082056 0.30641847444220 200.590 > 27 107 Hg 0.84725287599972 0.42408518082056 0.55641847444220 200.590 > 27 108 Hg 0.84725287599972 0.42408518082056 0.80641847444220 200.590 > 27 109 Hg 0.07591481917944 0.34725287599972 0.18141847444220 200.590 > 28 110 Hg 0.07591481917944 0.34725287599972 0.43141847444220 200.590 > 28 111 Hg 0.07591481917944 0.34725287599972 0.68141847444220 200.590 > 28 112 Hg 0.07591481917944 0.34725287599972 0.93141847444220 200.590 > 28 113 Hg 0.92408518082056 0.65274712400028 0.18141847444220 200.590 > 29 114 Hg 0.92408518082056 0.65274712400028 0.43141847444220 200.590 > 29 115 Hg 0.92408518082056 0.65274712400028 0.68141847444220 200.590 > 29 116 Hg 0.92408518082056 0.65274712400028 0.93141847444220 200.590 > 29 117 Hg 0.15274712400028 0.57591481917944 0.05641847444220 200.590 > 30 118 Hg 0.15274712400028 0.57591481917944 0.30641847444220 200.590 > 30 119 Hg 0.15274712400028 0.57591481917944 0.55641847444220 200.590 > 30 120 Hg 0.15274712400028 0.57591481917944 0.80641847444220 200.590 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.5989081 0.0000000 0.0000000 0.0000000 10.5989081 0.0000000 0.0000000 0.0000000 18.7157810 -------------------------- Born effective charges -------------------------- 1 S -3.0195404 1.0149838 0.0177349 1.0149838 -3.0195404 0.0177349 0.2028082 0.2028082 -2.2628857 2 S -3.0195404 -1.0149838 -0.0177349 -1.0149838 -3.0195404 0.0177349 -0.2028082 0.2028082 -2.2628857 3 S -3.0195404 -1.0149838 0.0177349 -1.0149838 -3.0195404 -0.0177349 0.2028082 -0.2028082 -2.2628857 4 S -3.0195404 1.0149838 -0.0177349 1.0149838 -3.0195404 -0.0177349 -0.2028082 -0.2028082 -2.2628857 5 S -1.7630155 0.7879927 0.0000000 0.7879927 -1.7630155 -0.0000000 0.0000000 0.0000000 -1.5281406 6 S -1.7630155 -0.7879927 0.0000000 -0.7879927 -1.7630155 -0.0000000 0.0000000 0.0000000 -1.5281406 7 S -1.8434472 0.3035273 -0.0526848 0.4312898 -3.3285780 -0.0353568 -0.1213878 -0.0443666 -4.1296464 8 S -1.8434472 0.3035273 0.0526848 0.4312898 -3.3285780 0.0353568 0.1213878 0.0443666 -4.1296464 9 S -3.3285780 -0.4312898 -0.0353568 -0.3035273 -1.8434472 0.0526848 -0.0443666 0.1213878 -4.1296464 10 S -3.3285780 -0.4312898 0.0353568 -0.3035273 -1.8434472 -0.0526848 0.0443666 -0.1213878 -4.1296464 11 S -3.3285780 0.4312898 0.0353568 0.3035273 -1.8434472 0.0526848 0.0443666 0.1213878 -4.1296464 12 S -1.8434472 -0.3035273 -0.0526848 -0.4312898 -3.3285780 0.0353568 -0.1213878 0.0443666 -4.1296464 13 S -3.3285780 0.4312898 -0.0353568 0.3035273 -1.8434472 -0.0526848 -0.0443666 -0.1213878 -4.1296464 14 S -1.8434472 -0.3035273 0.0526848 -0.4312898 -3.3285780 -0.0353568 0.1213878 -0.0443666 -4.1296464 15 Cs 1.5516160 0.1246274 0.0433077 0.1246274 1.5516160 -0.0433077 0.0908523 -0.0908523 1.3777604 16 Cs 1.5516160 -0.1246274 -0.0433077 -0.1246274 1.5516160 -0.0433077 -0.0908523 -0.0908523 1.3777604 17 Cs 1.5516160 -0.1246274 0.0433077 -0.1246274 1.5516160 0.0433077 0.0908523 0.0908523 1.3777604 18 Cs 1.5516160 0.1246274 -0.0433077 0.1246274 1.5516160 0.0433077 -0.0908523 0.0908523 1.3777604 19 Hg 1.5648212 0.7125166 -0.3598735 0.7125166 1.5648212 -0.3598735 -0.0715032 -0.0715032 2.5320317 20 Hg 1.5648212 -0.7125166 0.3598735 -0.7125166 1.5648212 -0.3598735 0.0715032 -0.0715032 2.5320317 21 Hg 1.5648212 -0.7125166 -0.3598735 -0.7125166 1.5648212 0.3598735 -0.0715032 0.0715032 2.5320317 22 Hg 1.5648212 0.7125166 0.3598735 0.7125166 1.5648212 0.3598735 0.0715032 0.0715032 2.5320317 23 Hg 2.4956692 -0.0713003 -0.0320619 -0.1575195 3.4609671 -0.0499320 0.0458479 0.0382405 3.6882283 24 Hg 2.4956692 -0.0713003 0.0320619 -0.1575195 3.4609671 0.0499320 -0.0458479 -0.0382405 3.6882283 25 Hg 3.4609671 0.1575195 -0.0499320 0.0713003 2.4956692 0.0320619 0.0382405 -0.0458479 3.6882283 26 Hg 3.4609671 0.1575195 0.0499320 0.0713003 2.4956692 -0.0320619 -0.0382405 0.0458479 3.6882283 27 Hg 3.4609671 -0.1575195 0.0499320 -0.0713003 2.4956692 0.0320619 -0.0382405 -0.0458479 3.6882283 28 Hg 2.4956692 0.0713003 -0.0320619 0.1575195 3.4609671 0.0499320 0.0458479 -0.0382405 3.6882283 29 Hg 2.4956692 0.0713003 0.0320619 0.1575195 3.4609671 -0.0499320 -0.0458479 0.0382405 3.6882283 30 Hg 3.4609671 -0.1575195 -0.0499320 -0.0713003 2.4956692 -0.0320619 0.0382405 0.0458479 3.6882283 ---------------------------------------------------------------------------- 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: 2103 Number of blocks in projector: 2103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 896 / 896 (1) 384 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 273 Use standard eigh solver. Tree of FC basis block matrices: - (2103, 2067), data: False |-- (273, 267), data: True |-- (467, 459), data: True |-- (467, 459), data: True |-- (896, 882), data: False |-- (896, 12), data: (896, 26) @ (26, 12) |-- (396, 384), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.865 Solver_block: 200 / 480 - Time: 1.510 Solver_block: 300 / 480 - Time: 2.207 Solver_block: 400 / 480 - Time: 0.878 Solver_block: 480 / 480 - Time: 0.584 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.434 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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: 2103 Number of blocks in projector: 2103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 896 / 896 (1) 384 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 273 Use standard eigh solver. Tree of FC basis block matrices: - (2103, 2067), data: False |-- (273, 267), data: True |-- (467, 459), data: True |-- (467, 459), data: True |-- (896, 882), data: False |-- (896, 12), data: (896, 26) @ (26, 12) |-- (396, 384), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), 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 03:55:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:55:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2nm (102) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.945000990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.945000990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.151827650000000 Atomic positions (fractional): 1 S 0.81857949789435 0.81857949789435 0.72351725398352 32.065 2 S 0.68142050210565 0.31857949789435 0.22351725398353 32.065 3 S 0.31857949789435 0.68142050210565 0.22351725398353 32.065 4 S 0.18142050210565 0.18142050210565 0.72351725398352 32.065 5 S 0.50000000000000 0.50000000000000 0.47815748527026 32.065 6 S 0.00000000000000 0.00000000000000 0.97815748527026 32.065 7 S 0.69447053033384 0.02018695920344 0.22501111246752 32.065 8 S 0.30552946966616 0.97981304079656 0.22501111246752 32.065 9 S 0.52018695920344 0.80552946966616 0.72501111246752 32.065 10 S 0.47981304079656 0.19447053033384 0.72501111246752 32.065 11 S 0.97981304079656 0.30552946966616 0.22501111246752 32.065 12 S 0.19447053033384 0.47981304079656 0.72501111246752 32.065 13 S 0.02018695920344 0.69447053033384 0.22501111246752 32.065 14 S 0.80552946966616 0.52018695920344 0.72501111246752 32.065 15 Cs 0.82943493432145 0.17056506567855 0.72102820948885 132.905 16 Cs 0.67056506567855 0.67056506567855 0.22102820948885 132.905 17 Cs 0.32943493432145 0.32943493432145 0.22102820948885 132.905 18 Cs 0.17056506567855 0.82943493432145 0.72102820948885 132.905 19 Hg 0.90102962716931 0.90102962716931 0.30558577341983 200.590 20 Hg 0.59897037283069 0.40102962716931 0.80558577341983 200.590 21 Hg 0.40102962716931 0.59897037283069 0.80558577341983 200.590 22 Hg 0.09897037283069 0.09897037283069 0.30558577341983 200.590 23 Hg 0.57591481917944 0.15274712400028 0.22567389776881 200.590 24 Hg 0.42408518082056 0.84725287599972 0.22567389776881 200.590 25 Hg 0.65274712400028 0.92408518082056 0.72567389776881 200.590 26 Hg 0.34725287599972 0.07591481917944 0.72567389776881 200.590 27 Hg 0.84725287599972 0.42408518082056 0.22567389776881 200.590 28 Hg 0.07591481917944 0.34725287599972 0.72567389776881 200.590 29 Hg 0.92408518082056 0.65274712400028 0.72567389776881 200.590 30 Hg 0.15274712400028 0.57591481917944 0.22567389776881 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.945000990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.945000990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.607310600000002 Atomic positions (fractional): 1 S 0.81857949789435 0.81857949789435 0.18087931349588 32.065 > 1 2 S 0.81857949789435 0.81857949789435 0.43087931349588 32.065 > 1 3 S 0.81857949789435 0.81857949789435 0.68087931349588 32.065 > 1 4 S 0.81857949789435 0.81857949789435 0.93087931349588 32.065 > 1 5 S 0.68142050210565 0.31857949789435 0.05587931349588 32.065 > 5 6 S 0.68142050210565 0.31857949789435 0.30587931349588 32.065 > 5 7 S 0.68142050210565 0.31857949789435 0.55587931349588 32.065 > 5 8 S 0.68142050210565 0.31857949789435 0.80587931349588 32.065 > 5 9 S 0.31857949789435 0.68142050210565 0.05587931349588 32.065 > 9 10 S 0.31857949789435 0.68142050210565 0.30587931349588 32.065 > 9 11 S 0.31857949789435 0.68142050210565 0.55587931349588 32.065 > 9 12 S 0.31857949789435 0.68142050210565 0.80587931349588 32.065 > 9 13 S 0.18142050210565 0.18142050210565 0.18087931349588 32.065 > 13 14 S 0.18142050210565 0.18142050210565 0.43087931349588 32.065 > 13 15 S 0.18142050210565 0.18142050210565 0.68087931349588 32.065 > 13 16 S 0.18142050210565 0.18142050210565 0.93087931349588 32.065 > 13 17 S 0.50000000000000 0.50000000000000 0.11953937131756 32.065 > 17 18 S 0.50000000000000 0.50000000000000 0.36953937131756 32.065 > 17 19 S 0.50000000000000 0.50000000000000 0.61953937131756 32.065 > 17 20 S 0.50000000000000 0.50000000000000 0.86953937131756 32.065 > 17 21 S 0.00000000000000 0.00000000000000 0.24453937131756 32.065 > 21 22 S 0.00000000000000 0.00000000000000 0.49453937131756 32.065 > 21 23 S 0.00000000000000 0.00000000000000 0.74453937131756 32.065 > 21 24 S 0.00000000000000 0.00000000000000 0.99453937131756 32.065 > 21 25 S 0.69447053033384 0.02018695920344 0.05625277811688 32.065 > 25 26 S 0.69447053033384 0.02018695920344 0.30625277811688 32.065 > 25 27 S 0.69447053033384 0.02018695920344 0.55625277811688 32.065 > 25 28 S 0.69447053033384 0.02018695920344 0.80625277811688 32.065 > 25 29 S 0.30552946966616 0.97981304079656 0.05625277811688 32.065 > 29 30 S 0.30552946966616 0.97981304079656 0.30625277811688 32.065 > 29 31 S 0.30552946966616 0.97981304079656 0.55625277811688 32.065 > 29 32 S 0.30552946966616 0.97981304079656 0.80625277811688 32.065 > 29 33 S 0.52018695920344 0.80552946966616 0.18125277811688 32.065 > 33 34 S 0.52018695920344 0.80552946966616 0.43125277811688 32.065 > 33 35 S 0.52018695920344 0.80552946966616 0.68125277811688 32.065 > 33 36 S 0.52018695920344 0.80552946966616 0.93125277811688 32.065 > 33 37 S 0.47981304079656 0.19447053033384 0.18125277811688 32.065 > 37 38 S 0.47981304079656 0.19447053033384 0.43125277811688 32.065 > 37 39 S 0.47981304079656 0.19447053033384 0.68125277811688 32.065 > 37 40 S 0.47981304079656 0.19447053033384 0.93125277811688 32.065 > 37 41 S 0.97981304079656 0.30552946966616 0.05625277811688 32.065 > 41 42 S 0.97981304079656 0.30552946966616 0.30625277811688 32.065 > 41 43 S 0.97981304079656 0.30552946966616 0.55625277811688 32.065 > 41 44 S 0.97981304079656 0.30552946966616 0.80625277811688 32.065 > 41 45 S 0.19447053033384 0.47981304079656 0.18125277811688 32.065 > 45 46 S 0.19447053033384 0.47981304079656 0.43125277811688 32.065 > 45 47 S 0.19447053033384 0.47981304079656 0.68125277811688 32.065 > 45 48 S 0.19447053033384 0.47981304079656 0.93125277811688 32.065 > 45 49 S 0.02018695920344 0.69447053033384 0.05625277811688 32.065 > 49 50 S 0.02018695920344 0.69447053033384 0.30625277811688 32.065 > 49 51 S 0.02018695920344 0.69447053033384 0.55625277811688 32.065 > 49 52 S 0.02018695920344 0.69447053033384 0.80625277811688 32.065 > 49 53 S 0.80552946966616 0.52018695920344 0.18125277811688 32.065 > 53 54 S 0.80552946966616 0.52018695920344 0.43125277811688 32.065 > 53 55 S 0.80552946966616 0.52018695920344 0.68125277811688 32.065 > 53 56 S 0.80552946966616 0.52018695920344 0.93125277811688 32.065 > 53 57 Cs 0.82943493432145 0.17056506567855 0.18025705237221 132.905 > 57 58 Cs 0.82943493432145 0.17056506567855 0.43025705237221 132.905 > 57 59 Cs 0.82943493432145 0.17056506567855 0.68025705237221 132.905 > 57 60 Cs 0.82943493432145 0.17056506567855 0.93025705237221 132.905 > 57 61 Cs 0.67056506567855 0.67056506567855 0.05525705237221 132.905 > 61 62 Cs 0.67056506567855 0.67056506567855 0.30525705237221 132.905 > 61 63 Cs 0.67056506567855 0.67056506567855 0.55525705237221 132.905 > 61 64 Cs 0.67056506567855 0.67056506567855 0.80525705237221 132.905 > 61 65 Cs 0.32943493432145 0.32943493432145 0.05525705237221 132.905 > 65 66 Cs 0.32943493432145 0.32943493432145 0.30525705237221 132.905 > 65 67 Cs 0.32943493432145 0.32943493432145 0.55525705237221 132.905 > 65 68 Cs 0.32943493432145 0.32943493432145 0.80525705237221 132.905 > 65 69 Cs 0.17056506567855 0.82943493432145 0.18025705237221 132.905 > 69 70 Cs 0.17056506567855 0.82943493432145 0.43025705237221 132.905 > 69 71 Cs 0.17056506567855 0.82943493432145 0.68025705237221 132.905 > 69 72 Cs 0.17056506567855 0.82943493432145 0.93025705237221 132.905 > 69 73 Hg 0.90102962716931 0.90102962716931 0.07639644335496 200.590 > 73 74 Hg 0.90102962716931 0.90102962716931 0.32639644335496 200.590 > 73 75 Hg 0.90102962716931 0.90102962716931 0.57639644335496 200.590 > 73 76 Hg 0.90102962716931 0.90102962716931 0.82639644335496 200.590 > 73 77 Hg 0.59897037283069 0.40102962716931 0.20139644335496 200.590 > 77 78 Hg 0.59897037283069 0.40102962716931 0.45139644335496 200.590 > 77 79 Hg 0.59897037283069 0.40102962716931 0.70139644335496 200.590 > 77 80 Hg 0.59897037283069 0.40102962716931 0.95139644335496 200.590 > 77 81 Hg 0.40102962716931 0.59897037283069 0.20139644335496 200.590 > 81 82 Hg 0.40102962716931 0.59897037283069 0.45139644335496 200.590 > 81 83 Hg 0.40102962716931 0.59897037283069 0.70139644335496 200.590 > 81 84 Hg 0.40102962716931 0.59897037283069 0.95139644335496 200.590 > 81 85 Hg 0.09897037283069 0.09897037283069 0.07639644335496 200.590 > 85 86 Hg 0.09897037283069 0.09897037283069 0.32639644335496 200.590 > 85 87 Hg 0.09897037283069 0.09897037283069 0.57639644335496 200.590 > 85 88 Hg 0.09897037283069 0.09897037283069 0.82639644335496 200.590 > 85 89 Hg 0.57591481917944 0.15274712400028 0.05641847444220 200.590 > 89 90 Hg 0.57591481917944 0.15274712400028 0.30641847444220 200.590 > 89 91 Hg 0.57591481917944 0.15274712400028 0.55641847444220 200.590 > 89 92 Hg 0.57591481917944 0.15274712400028 0.80641847444220 200.590 > 89 93 Hg 0.42408518082056 0.84725287599972 0.05641847444220 200.590 > 93 94 Hg 0.42408518082056 0.84725287599972 0.30641847444220 200.590 > 93 95 Hg 0.42408518082056 0.84725287599972 0.55641847444220 200.590 > 93 96 Hg 0.42408518082056 0.84725287599972 0.80641847444220 200.590 > 93 97 Hg 0.65274712400028 0.92408518082056 0.18141847444220 200.590 > 97 98 Hg 0.65274712400028 0.92408518082056 0.43141847444220 200.590 > 97 99 Hg 0.65274712400028 0.92408518082056 0.68141847444220 200.590 > 97 100 Hg 0.65274712400028 0.92408518082056 0.93141847444220 200.590 > 97 101 Hg 0.34725287599972 0.07591481917944 0.18141847444220 200.590 > 101 102 Hg 0.34725287599972 0.07591481917944 0.43141847444220 200.590 > 101 103 Hg 0.34725287599972 0.07591481917944 0.68141847444220 200.590 > 101 104 Hg 0.34725287599972 0.07591481917944 0.93141847444220 200.590 > 101 105 Hg 0.84725287599972 0.42408518082056 0.05641847444220 200.590 > 105 106 Hg 0.84725287599972 0.42408518082056 0.30641847444220 200.590 > 105 107 Hg 0.84725287599972 0.42408518082056 0.55641847444220 200.590 > 105 108 Hg 0.84725287599972 0.42408518082056 0.80641847444220 200.590 > 105 109 Hg 0.07591481917944 0.34725287599972 0.18141847444220 200.590 > 109 110 Hg 0.07591481917944 0.34725287599972 0.43141847444220 200.590 > 109 111 Hg 0.07591481917944 0.34725287599972 0.68141847444220 200.590 > 109 112 Hg 0.07591481917944 0.34725287599972 0.93141847444220 200.590 > 109 113 Hg 0.92408518082056 0.65274712400028 0.18141847444220 200.590 > 113 114 Hg 0.92408518082056 0.65274712400028 0.43141847444220 200.590 > 113 115 Hg 0.92408518082056 0.65274712400028 0.68141847444220 200.590 > 113 116 Hg 0.92408518082056 0.65274712400028 0.93141847444220 200.590 > 113 117 Hg 0.15274712400028 0.57591481917944 0.05641847444220 200.590 > 117 118 Hg 0.15274712400028 0.57591481917944 0.30641847444220 200.590 > 117 119 Hg 0.15274712400028 0.57591481917944 0.55641847444220 200.590 > 117 120 Hg 0.15274712400028 0.57591481917944 0.80641847444220 200.590 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.5989081 0.0000000 0.0000000 0.0000000 10.5989081 0.0000000 0.0000000 0.0000000 18.7157810 -------------------------- Born effective charges -------------------------- 1 S -3.0195404 1.0149838 0.0177349 1.0149838 -3.0195404 0.0177349 0.2028082 0.2028082 -2.2628857 2 S -3.0195404 -1.0149838 -0.0177349 -1.0149838 -3.0195404 0.0177349 -0.2028082 0.2028082 -2.2628857 3 S -3.0195404 -1.0149838 0.0177349 -1.0149838 -3.0195404 -0.0177349 0.2028082 -0.2028082 -2.2628857 4 S -3.0195404 1.0149838 -0.0177349 1.0149838 -3.0195404 -0.0177349 -0.2028082 -0.2028082 -2.2628857 5 S -1.7630155 0.7879927 0.0000000 0.7879927 -1.7630155 -0.0000000 0.0000000 0.0000000 -1.5281406 6 S -1.7630155 -0.7879927 0.0000000 -0.7879927 -1.7630155 -0.0000000 0.0000000 0.0000000 -1.5281406 7 S -1.8434472 0.3035273 -0.0526848 0.4312898 -3.3285780 -0.0353568 -0.1213878 -0.0443666 -4.1296464 8 S -1.8434472 0.3035273 0.0526848 0.4312898 -3.3285780 0.0353568 0.1213878 0.0443666 -4.1296464 9 S -3.3285780 -0.4312898 -0.0353568 -0.3035273 -1.8434472 0.0526848 -0.0443666 0.1213878 -4.1296464 10 S -3.3285780 -0.4312898 0.0353568 -0.3035273 -1.8434472 -0.0526848 0.0443666 -0.1213878 -4.1296464 11 S -3.3285780 0.4312898 0.0353568 0.3035273 -1.8434472 0.0526848 0.0443666 0.1213878 -4.1296464 12 S -1.8434472 -0.3035273 -0.0526848 -0.4312898 -3.3285780 0.0353568 -0.1213878 0.0443666 -4.1296464 13 S -3.3285780 0.4312898 -0.0353568 0.3035273 -1.8434472 -0.0526848 -0.0443666 -0.1213878 -4.1296464 14 S -1.8434472 -0.3035273 0.0526848 -0.4312898 -3.3285780 -0.0353568 0.1213878 -0.0443666 -4.1296464 15 Cs 1.5516160 0.1246274 0.0433077 0.1246274 1.5516160 -0.0433077 0.0908523 -0.0908523 1.3777604 16 Cs 1.5516160 -0.1246274 -0.0433077 -0.1246274 1.5516160 -0.0433077 -0.0908523 -0.0908523 1.3777604 17 Cs 1.5516160 -0.1246274 0.0433077 -0.1246274 1.5516160 0.0433077 0.0908523 0.0908523 1.3777604 18 Cs 1.5516160 0.1246274 -0.0433077 0.1246274 1.5516160 0.0433077 -0.0908523 0.0908523 1.3777604 19 Hg 1.5648212 0.7125166 -0.3598735 0.7125166 1.5648212 -0.3598735 -0.0715032 -0.0715032 2.5320317 20 Hg 1.5648212 -0.7125166 0.3598735 -0.7125166 1.5648212 -0.3598735 0.0715032 -0.0715032 2.5320317 21 Hg 1.5648212 -0.7125166 -0.3598735 -0.7125166 1.5648212 0.3598735 -0.0715032 0.0715032 2.5320317 22 Hg 1.5648212 0.7125166 0.3598735 0.7125166 1.5648212 0.3598735 0.0715032 0.0715032 2.5320317 23 Hg 2.4956692 -0.0713003 -0.0320619 -0.1575195 3.4609671 -0.0499320 0.0458479 0.0382405 3.6882283 24 Hg 2.4956692 -0.0713003 0.0320619 -0.1575195 3.4609671 0.0499320 -0.0458479 -0.0382405 3.6882283 25 Hg 3.4609671 0.1575195 -0.0499320 0.0713003 2.4956692 0.0320619 0.0382405 -0.0458479 3.6882283 26 Hg 3.4609671 0.1575195 0.0499320 0.0713003 2.4956692 -0.0320619 -0.0382405 0.0458479 3.6882283 27 Hg 3.4609671 -0.1575195 0.0499320 -0.0713003 2.4956692 0.0320619 -0.0382405 -0.0458479 3.6882283 28 Hg 2.4956692 0.0713003 -0.0320619 0.1575195 3.4609671 0.0499320 0.0458479 -0.0382405 3.6882283 29 Hg 2.4956692 0.0713003 0.0320619 0.1575195 3.4609671 -0.0499320 -0.0458479 0.0382405 3.6882283 30 Hg 3.4609671 -0.1575195 -0.0499320 -0.0713003 2.4956692 -0.0320619 0.0382405 0.0458479 3.6882283 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 03:55:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:55:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2nm (102) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.945000990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.945000990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.151827650000000 Atomic positions (fractional): 1 S 0.81857949789435 0.81857949789435 0.72351725398352 32.065 2 S 0.68142050210565 0.31857949789435 0.22351725398353 32.065 3 S 0.31857949789435 0.68142050210565 0.22351725398353 32.065 4 S 0.18142050210565 0.18142050210565 0.72351725398352 32.065 5 S 0.50000000000000 0.50000000000000 0.47815748527026 32.065 6 S 0.00000000000000 0.00000000000000 0.97815748527026 32.065 7 S 0.69447053033384 0.02018695920344 0.22501111246752 32.065 8 S 0.30552946966616 0.97981304079656 0.22501111246752 32.065 9 S 0.52018695920344 0.80552946966616 0.72501111246752 32.065 10 S 0.47981304079656 0.19447053033384 0.72501111246752 32.065 11 S 0.97981304079656 0.30552946966616 0.22501111246752 32.065 12 S 0.19447053033384 0.47981304079656 0.72501111246752 32.065 13 S 0.02018695920344 0.69447053033384 0.22501111246752 32.065 14 S 0.80552946966616 0.52018695920344 0.72501111246752 32.065 15 Cs 0.82943493432145 0.17056506567855 0.72102820948885 132.905 16 Cs 0.67056506567855 0.67056506567855 0.22102820948885 132.905 17 Cs 0.32943493432145 0.32943493432145 0.22102820948885 132.905 18 Cs 0.17056506567855 0.82943493432145 0.72102820948885 132.905 19 Hg 0.90102962716931 0.90102962716931 0.30558577341983 200.590 20 Hg 0.59897037283069 0.40102962716931 0.80558577341983 200.590 21 Hg 0.40102962716931 0.59897037283069 0.80558577341983 200.590 22 Hg 0.09897037283069 0.09897037283069 0.30558577341983 200.590 23 Hg 0.57591481917944 0.15274712400028 0.22567389776881 200.590 24 Hg 0.42408518082056 0.84725287599972 0.22567389776881 200.590 25 Hg 0.65274712400028 0.92408518082056 0.72567389776881 200.590 26 Hg 0.34725287599972 0.07591481917944 0.72567389776881 200.590 27 Hg 0.84725287599972 0.42408518082056 0.22567389776881 200.590 28 Hg 0.07591481917944 0.34725287599972 0.72567389776881 200.590 29 Hg 0.92408518082056 0.65274712400028 0.72567389776881 200.590 30 Hg 0.15274712400028 0.57591481917944 0.22567389776881 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.945000990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.945000990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.607310600000002 Atomic positions (fractional): 1 S 0.81857949789435 0.81857949789435 0.18087931349588 32.065 > 1 2 S 0.81857949789435 0.81857949789435 0.43087931349588 32.065 > 1 3 S 0.81857949789435 0.81857949789435 0.68087931349588 32.065 > 1 4 S 0.81857949789435 0.81857949789435 0.93087931349588 32.065 > 1 5 S 0.68142050210565 0.31857949789435 0.05587931349588 32.065 > 5 6 S 0.68142050210565 0.31857949789435 0.30587931349588 32.065 > 5 7 S 0.68142050210565 0.31857949789435 0.55587931349588 32.065 > 5 8 S 0.68142050210565 0.31857949789435 0.80587931349588 32.065 > 5 9 S 0.31857949789435 0.68142050210565 0.05587931349588 32.065 > 9 10 S 0.31857949789435 0.68142050210565 0.30587931349588 32.065 > 9 11 S 0.31857949789435 0.68142050210565 0.55587931349588 32.065 > 9 12 S 0.31857949789435 0.68142050210565 0.80587931349588 32.065 > 9 13 S 0.18142050210565 0.18142050210565 0.18087931349588 32.065 > 13 14 S 0.18142050210565 0.18142050210565 0.43087931349588 32.065 > 13 15 S 0.18142050210565 0.18142050210565 0.68087931349588 32.065 > 13 16 S 0.18142050210565 0.18142050210565 0.93087931349588 32.065 > 13 17 S 0.50000000000000 0.50000000000000 0.11953937131756 32.065 > 17 18 S 0.50000000000000 0.50000000000000 0.36953937131756 32.065 > 17 19 S 0.50000000000000 0.50000000000000 0.61953937131756 32.065 > 17 20 S 0.50000000000000 0.50000000000000 0.86953937131756 32.065 > 17 21 S 0.00000000000000 0.00000000000000 0.24453937131756 32.065 > 21 22 S 0.00000000000000 0.00000000000000 0.49453937131756 32.065 > 21 23 S 0.00000000000000 0.00000000000000 0.74453937131756 32.065 > 21 24 S 0.00000000000000 0.00000000000000 0.99453937131756 32.065 > 21 25 S 0.69447053033384 0.02018695920344 0.05625277811688 32.065 > 25 26 S 0.69447053033384 0.02018695920344 0.30625277811688 32.065 > 25 27 S 0.69447053033384 0.02018695920344 0.55625277811688 32.065 > 25 28 S 0.69447053033384 0.02018695920344 0.80625277811688 32.065 > 25 29 S 0.30552946966616 0.97981304079656 0.05625277811688 32.065 > 29 30 S 0.30552946966616 0.97981304079656 0.30625277811688 32.065 > 29 31 S 0.30552946966616 0.97981304079656 0.55625277811688 32.065 > 29 32 S 0.30552946966616 0.97981304079656 0.80625277811688 32.065 > 29 33 S 0.52018695920344 0.80552946966616 0.18125277811688 32.065 > 33 34 S 0.52018695920344 0.80552946966616 0.43125277811688 32.065 > 33 35 S 0.52018695920344 0.80552946966616 0.68125277811688 32.065 > 33 36 S 0.52018695920344 0.80552946966616 0.93125277811688 32.065 > 33 37 S 0.47981304079656 0.19447053033384 0.18125277811688 32.065 > 37 38 S 0.47981304079656 0.19447053033384 0.43125277811688 32.065 > 37 39 S 0.47981304079656 0.19447053033384 0.68125277811688 32.065 > 37 40 S 0.47981304079656 0.19447053033384 0.93125277811688 32.065 > 37 41 S 0.97981304079656 0.30552946966616 0.05625277811688 32.065 > 41 42 S 0.97981304079656 0.30552946966616 0.30625277811688 32.065 > 41 43 S 0.97981304079656 0.30552946966616 0.55625277811688 32.065 > 41 44 S 0.97981304079656 0.30552946966616 0.80625277811688 32.065 > 41 45 S 0.19447053033384 0.47981304079656 0.18125277811688 32.065 > 45 46 S 0.19447053033384 0.47981304079656 0.43125277811688 32.065 > 45 47 S 0.19447053033384 0.47981304079656 0.68125277811688 32.065 > 45 48 S 0.19447053033384 0.47981304079656 0.93125277811688 32.065 > 45 49 S 0.02018695920344 0.69447053033384 0.05625277811688 32.065 > 49 50 S 0.02018695920344 0.69447053033384 0.30625277811688 32.065 > 49 51 S 0.02018695920344 0.69447053033384 0.55625277811688 32.065 > 49 52 S 0.02018695920344 0.69447053033384 0.80625277811688 32.065 > 49 53 S 0.80552946966616 0.52018695920344 0.18125277811688 32.065 > 53 54 S 0.80552946966616 0.52018695920344 0.43125277811688 32.065 > 53 55 S 0.80552946966616 0.52018695920344 0.68125277811688 32.065 > 53 56 S 0.80552946966616 0.52018695920344 0.93125277811688 32.065 > 53 57 Cs 0.82943493432145 0.17056506567855 0.18025705237221 132.905 > 57 58 Cs 0.82943493432145 0.17056506567855 0.43025705237221 132.905 > 57 59 Cs 0.82943493432145 0.17056506567855 0.68025705237221 132.905 > 57 60 Cs 0.82943493432145 0.17056506567855 0.93025705237221 132.905 > 57 61 Cs 0.67056506567855 0.67056506567855 0.05525705237221 132.905 > 61 62 Cs 0.67056506567855 0.67056506567855 0.30525705237221 132.905 > 61 63 Cs 0.67056506567855 0.67056506567855 0.55525705237221 132.905 > 61 64 Cs 0.67056506567855 0.67056506567855 0.80525705237221 132.905 > 61 65 Cs 0.32943493432145 0.32943493432145 0.05525705237221 132.905 > 65 66 Cs 0.32943493432145 0.32943493432145 0.30525705237221 132.905 > 65 67 Cs 0.32943493432145 0.32943493432145 0.55525705237221 132.905 > 65 68 Cs 0.32943493432145 0.32943493432145 0.80525705237221 132.905 > 65 69 Cs 0.17056506567855 0.82943493432145 0.18025705237221 132.905 > 69 70 Cs 0.17056506567855 0.82943493432145 0.43025705237221 132.905 > 69 71 Cs 0.17056506567855 0.82943493432145 0.68025705237221 132.905 > 69 72 Cs 0.17056506567855 0.82943493432145 0.93025705237221 132.905 > 69 73 Hg 0.90102962716931 0.90102962716931 0.07639644335496 200.590 > 73 74 Hg 0.90102962716931 0.90102962716931 0.32639644335496 200.590 > 73 75 Hg 0.90102962716931 0.90102962716931 0.57639644335496 200.590 > 73 76 Hg 0.90102962716931 0.90102962716931 0.82639644335496 200.590 > 73 77 Hg 0.59897037283069 0.40102962716931 0.20139644335496 200.590 > 77 78 Hg 0.59897037283069 0.40102962716931 0.45139644335496 200.590 > 77 79 Hg 0.59897037283069 0.40102962716931 0.70139644335496 200.590 > 77 80 Hg 0.59897037283069 0.40102962716931 0.95139644335496 200.590 > 77 81 Hg 0.40102962716931 0.59897037283069 0.20139644335496 200.590 > 81 82 Hg 0.40102962716931 0.59897037283069 0.45139644335496 200.590 > 81 83 Hg 0.40102962716931 0.59897037283069 0.70139644335496 200.590 > 81 84 Hg 0.40102962716931 0.59897037283069 0.95139644335496 200.590 > 81 85 Hg 0.09897037283069 0.09897037283069 0.07639644335496 200.590 > 85 86 Hg 0.09897037283069 0.09897037283069 0.32639644335496 200.590 > 85 87 Hg 0.09897037283069 0.09897037283069 0.57639644335496 200.590 > 85 88 Hg 0.09897037283069 0.09897037283069 0.82639644335496 200.590 > 85 89 Hg 0.57591481917944 0.15274712400028 0.05641847444220 200.590 > 89 90 Hg 0.57591481917944 0.15274712400028 0.30641847444220 200.590 > 89 91 Hg 0.57591481917944 0.15274712400028 0.55641847444220 200.590 > 89 92 Hg 0.57591481917944 0.15274712400028 0.80641847444220 200.590 > 89 93 Hg 0.42408518082056 0.84725287599972 0.05641847444220 200.590 > 93 94 Hg 0.42408518082056 0.84725287599972 0.30641847444220 200.590 > 93 95 Hg 0.42408518082056 0.84725287599972 0.55641847444220 200.590 > 93 96 Hg 0.42408518082056 0.84725287599972 0.80641847444220 200.590 > 93 97 Hg 0.65274712400028 0.92408518082056 0.18141847444220 200.590 > 97 98 Hg 0.65274712400028 0.92408518082056 0.43141847444220 200.590 > 97 99 Hg 0.65274712400028 0.92408518082056 0.68141847444220 200.590 > 97 100 Hg 0.65274712400028 0.92408518082056 0.93141847444220 200.590 > 97 101 Hg 0.34725287599972 0.07591481917944 0.18141847444220 200.590 > 101 102 Hg 0.34725287599972 0.07591481917944 0.43141847444220 200.590 > 101 103 Hg 0.34725287599972 0.07591481917944 0.68141847444220 200.590 > 101 104 Hg 0.34725287599972 0.07591481917944 0.93141847444220 200.590 > 101 105 Hg 0.84725287599972 0.42408518082056 0.05641847444220 200.590 > 105 106 Hg 0.84725287599972 0.42408518082056 0.30641847444220 200.590 > 105 107 Hg 0.84725287599972 0.42408518082056 0.55641847444220 200.590 > 105 108 Hg 0.84725287599972 0.42408518082056 0.80641847444220 200.590 > 105 109 Hg 0.07591481917944 0.34725287599972 0.18141847444220 200.590 > 109 110 Hg 0.07591481917944 0.34725287599972 0.43141847444220 200.590 > 109 111 Hg 0.07591481917944 0.34725287599972 0.68141847444220 200.590 > 109 112 Hg 0.07591481917944 0.34725287599972 0.93141847444220 200.590 > 109 113 Hg 0.92408518082056 0.65274712400028 0.18141847444220 200.590 > 113 114 Hg 0.92408518082056 0.65274712400028 0.43141847444220 200.590 > 113 115 Hg 0.92408518082056 0.65274712400028 0.68141847444220 200.590 > 113 116 Hg 0.92408518082056 0.65274712400028 0.93141847444220 200.590 > 113 117 Hg 0.15274712400028 0.57591481917944 0.05641847444220 200.590 > 117 118 Hg 0.15274712400028 0.57591481917944 0.30641847444220 200.590 > 117 119 Hg 0.15274712400028 0.57591481917944 0.55641847444220 200.590 > 117 120 Hg 0.15274712400028 0.57591481917944 0.80641847444220 200.590 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.5989081 0.0000000 0.0000000 0.0000000 10.5989081 0.0000000 0.0000000 0.0000000 18.7157810 -------------------------- Born effective charges -------------------------- 1 S -3.0195404 1.0149838 0.0177349 1.0149838 -3.0195404 0.0177349 0.2028082 0.2028082 -2.2628857 2 S -3.0195404 -1.0149838 -0.0177349 -1.0149838 -3.0195404 0.0177349 -0.2028082 0.2028082 -2.2628857 3 S -3.0195404 -1.0149838 0.0177349 -1.0149838 -3.0195404 -0.0177349 0.2028082 -0.2028082 -2.2628857 4 S -3.0195404 1.0149838 -0.0177349 1.0149838 -3.0195404 -0.0177349 -0.2028082 -0.2028082 -2.2628857 5 S -1.7630155 0.7879927 0.0000000 0.7879927 -1.7630155 -0.0000000 0.0000000 0.0000000 -1.5281406 6 S -1.7630155 -0.7879927 0.0000000 -0.7879927 -1.7630155 -0.0000000 0.0000000 0.0000000 -1.5281406 7 S -1.8434472 0.3035273 -0.0526848 0.4312898 -3.3285780 -0.0353568 -0.1213878 -0.0443666 -4.1296464 8 S -1.8434472 0.3035273 0.0526848 0.4312898 -3.3285780 0.0353568 0.1213878 0.0443666 -4.1296464 9 S -3.3285780 -0.4312898 -0.0353568 -0.3035273 -1.8434472 0.0526848 -0.0443666 0.1213878 -4.1296464 10 S -3.3285780 -0.4312898 0.0353568 -0.3035273 -1.8434472 -0.0526848 0.0443666 -0.1213878 -4.1296464 11 S -3.3285780 0.4312898 0.0353568 0.3035273 -1.8434472 0.0526848 0.0443666 0.1213878 -4.1296464 12 S -1.8434472 -0.3035273 -0.0526848 -0.4312898 -3.3285780 0.0353568 -0.1213878 0.0443666 -4.1296464 13 S -3.3285780 0.4312898 -0.0353568 0.3035273 -1.8434472 -0.0526848 -0.0443666 -0.1213878 -4.1296464 14 S -1.8434472 -0.3035273 0.0526848 -0.4312898 -3.3285780 -0.0353568 0.1213878 -0.0443666 -4.1296464 15 Cs 1.5516160 0.1246274 0.0433077 0.1246274 1.5516160 -0.0433077 0.0908523 -0.0908523 1.3777604 16 Cs 1.5516160 -0.1246274 -0.0433077 -0.1246274 1.5516160 -0.0433077 -0.0908523 -0.0908523 1.3777604 17 Cs 1.5516160 -0.1246274 0.0433077 -0.1246274 1.5516160 0.0433077 0.0908523 0.0908523 1.3777604 18 Cs 1.5516160 0.1246274 -0.0433077 0.1246274 1.5516160 0.0433077 -0.0908523 0.0908523 1.3777604 19 Hg 1.5648212 0.7125166 -0.3598735 0.7125166 1.5648212 -0.3598735 -0.0715032 -0.0715032 2.5320317 20 Hg 1.5648212 -0.7125166 0.3598735 -0.7125166 1.5648212 -0.3598735 0.0715032 -0.0715032 2.5320317 21 Hg 1.5648212 -0.7125166 -0.3598735 -0.7125166 1.5648212 0.3598735 -0.0715032 0.0715032 2.5320317 22 Hg 1.5648212 0.7125166 0.3598735 0.7125166 1.5648212 0.3598735 0.0715032 0.0715032 2.5320317 23 Hg 2.4956692 -0.0713003 -0.0320619 -0.1575195 3.4609671 -0.0499320 0.0458479 0.0382405 3.6882283 24 Hg 2.4956692 -0.0713003 0.0320619 -0.1575195 3.4609671 0.0499320 -0.0458479 -0.0382405 3.6882283 25 Hg 3.4609671 0.1575195 -0.0499320 0.0713003 2.4956692 0.0320619 0.0382405 -0.0458479 3.6882283 26 Hg 3.4609671 0.1575195 0.0499320 0.0713003 2.4956692 -0.0320619 -0.0382405 0.0458479 3.6882283 27 Hg 3.4609671 -0.1575195 0.0499320 -0.0713003 2.4956692 0.0320619 -0.0382405 -0.0458479 3.6882283 28 Hg 2.4956692 0.0713003 -0.0320619 0.1575195 3.4609671 0.0499320 0.0458479 -0.0382405 3.6882283 29 Hg 2.4956692 0.0713003 0.0320619 0.1575195 3.4609671 -0.0499320 -0.0458479 0.0382405 3.6882283 30 Hg 3.4609671 -0.1575195 -0.0499320 -0.0713003 2.4956692 -0.0320619 0.0382405 0.0458479 3.6882283 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (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 ... [ 4 4 12 ] 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: 0.45, Number of G-points: 299, Lambda: 0.17 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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 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 0.394 ( 0.000 0.000 0.000) 0.000 0.721 ( 0.000 -0.000 0.000) 0.000 0.778 ( 0.000 0.000 -0.000) 0.000 0.778 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.854 ( -0.000 -0.000 0.000) 0.000 0.855 ( -0.000 0.000 0.000) 0.000 0.862 ( 0.000 0.000 0.000) 0.000 0.862 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 0.954 ( -0.000 -0.000 0.000) 0.000 1.008 ( 0.000 -0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.067 ( 0.000 -0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 -0.000) 0.000 1.296 ( 0.000 0.000 -0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.429 ( -0.000 0.000 0.000) 0.000 1.463 ( -0.000 0.000 0.000) 0.000 1.475 ( -0.000 0.000 0.000) 0.000 1.509 ( -0.000 -0.000 -0.000) 0.000 1.509 ( -0.000 -0.000 -0.000) 0.000 1.535 ( -0.000 0.000 0.000) 0.000 1.588 ( -0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 -0.000) 0.000 1.650 ( 0.000 -0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.839 ( -0.000 0.000 0.000) 0.000 1.904 ( -0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.140 ( -0.000 -0.000 0.000) 0.000 2.162 ( -0.000 -0.000 0.000) 0.000 2.162 ( -0.000 0.000 -0.000) 0.000 2.185 ( -0.000 -0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.431 ( -0.000 -0.000 0.000) 0.000 3.418 ( -0.000 0.000 -0.000) 0.000 3.418 ( -0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.936 ( -0.000 0.000 0.000) 0.000 3.936 ( -0.000 0.000 -0.000) 0.000 3.967 ( 0.000 0.000 0.000) 0.000 4.986 ( 0.000 0.000 0.000) 0.000 4.986 ( -0.000 0.000 -0.000) 0.000 5.142 ( -0.000 0.000 0.000) 0.000 5.526 ( -0.000 -0.000 0.000) 0.000 5.582 ( 0.000 0.000 0.000) 0.000 5.696 ( 0.000 0.000 0.000) 0.000 5.697 ( 0.000 0.000 0.000) 0.000 5.812 ( -0.000 0.000 0.000) 0.000 5.812 ( -0.000 0.000 0.000) 0.000 5.888 ( 0.000 0.000 0.000) 0.000 5.986 ( 0.000 0.000 0.000) 0.000 6.257 ( 0.000 0.000 -0.000) 0.000 6.257 ( 0.000 0.000 0.000) 0.000 6.569 ( -0.000 0.000 0.000) 0.000 6.569 ( 0.000 0.000 0.000) 0.000 6.612 ( -0.000 0.000 -0.000) 0.000 6.612 ( -0.000 0.000 0.000) 0.000 6.639 ( 0.000 0.000 0.000) 0.000 7.337 ( -0.000 0.000 0.000) 0.000 7.351 ( 0.000 0.000 0.000) 0.000 7.640 ( 0.000 -0.000 0.000) 0.000 7.847 ( 0.000 0.000 0.000) 0.000 8.022 ( -0.000 0.000 0.000) 0.000 8.087 ( 0.000 0.000 0.000) 0.000 8.194 ( -0.000 0.000 0.000) 0.000 8.194 ( -0.000 -0.000 -0.000) 0.000 8.295 ( 0.000 0.000 -0.000) 0.000 8.295 ( -0.000 0.000 -0.000) 0.000 8.421 ( 0.000 0.000 0.000) 0.000 8.465 ( 0.000 0.000 0.000) 0.000 8.979 ( -0.000 -0.000 -0.000) 0.000 8.979 ( 0.000 0.000 0.000) 0.000 9.447 ( 0.000 0.000 0.000) 0.000 9.454 ( 0.000 0.000 0.000) 0.000 10.542 ( -0.000 0.000 -0.000) 0.000 10.542 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 13.675 0.000 0.000) 13.675 0.267 ( 13.624 0.000 0.000) 13.624 0.436 ( 23.059 0.000 0.000) 23.059 0.451 ( 5.707 0.000 0.000) 5.707 0.656 ( -7.377 0.000 0.000) 7.377 0.734 ( -4.704 0.000 0.000) 4.704 0.749 ( -3.003 0.000 0.000) 3.003 0.800 ( -0.049 0.000 0.000) 0.049 0.814 ( -0.436 0.000 0.000) 0.436 0.848 ( -0.474 0.000 0.000) 0.474 0.851 ( -0.759 0.000 0.000) 0.759 0.900 ( 1.725 0.000 0.000) 1.725 0.905 ( 1.206 0.000 0.000) 1.206 0.914 ( 2.757 0.000 0.000) 2.757 0.924 ( -0.264 0.000 0.000) 0.264 0.952 ( -0.411 0.000 0.000) 0.411 0.989 ( 2.134 0.000 0.000) 2.134 1.000 ( -1.426 0.000 0.000) 1.426 1.031 ( -0.371 0.000 0.000) 0.371 1.045 ( -2.301 0.000 0.000) 2.301 1.069 ( 2.811 0.000 0.000) 2.811 1.113 ( 2.607 0.000 0.000) 2.607 1.233 ( -1.309 0.000 0.000) 1.309 1.289 ( -0.353 0.000 0.000) 0.353 1.319 ( -14.041 0.000 0.000) 14.041 1.342 ( -0.776 0.000 0.000) 0.776 1.378 ( -3.146 0.000 0.000) 3.146 1.423 ( 0.054 0.000 0.000) 0.054 1.431 ( -2.663 0.000 0.000) 2.663 1.434 ( -1.372 0.000 0.000) 1.372 1.483 ( 0.216 0.000 0.000) 0.216 1.491 ( 0.457 0.000 0.000) 0.457 1.513 ( -0.778 0.000 0.000) 0.778 1.527 ( 0.634 0.000 0.000) 0.634 1.574 ( 0.472 0.000 0.000) 0.472 1.581 ( -0.388 0.000 0.000) 0.388 1.666 ( 0.688 0.000 0.000) 0.688 1.674 ( 1.447 0.000 0.000) 1.447 1.836 ( 1.092 0.000 0.000) 1.092 1.910 ( -0.015 0.000 0.000) 0.015 1.955 ( 8.228 0.000 0.000) 8.228 2.087 ( -4.300 0.000 0.000) 4.300 2.126 ( -0.574 0.000 0.000) 0.574 2.181 ( 2.114 0.000 0.000) 2.114 2.213 ( -0.139 0.000 0.000) 0.139 2.242 ( -1.451 0.000 0.000) 1.451 2.319 ( 3.330 0.000 0.000) 3.330 2.419 ( -1.451 0.000 0.000) 1.451 3.434 ( 1.584 0.000 0.000) 1.584 3.498 ( -1.265 0.000 0.000) 1.265 3.917 ( -0.046 0.000 0.000) 0.046 3.932 ( -0.458 0.000 0.000) 0.458 3.949 ( 0.678 0.000 0.000) 0.678 3.965 ( -0.227 0.000 0.000) 0.227 5.023 ( 3.936 0.000 0.000) 3.936 5.150 ( 0.040 0.000 0.000) 0.040 5.472 ( -3.062 0.000 0.000) 3.062 5.598 ( 1.726 0.000 0.000) 1.726 5.616 ( -7.223 0.000 0.000) 7.223 5.679 ( -1.800 0.000 0.000) 1.800 5.832 ( 1.133 0.000 0.000) 1.133 5.835 ( 0.939 0.000 0.000) 0.939 5.898 ( 5.344 0.000 0.000) 5.344 5.901 ( 1.299 0.000 0.000) 1.299 5.987 ( 1.106 0.000 0.000) 1.106 6.204 ( -5.469 0.000 0.000) 5.469 6.566 ( 1.064 0.000 0.000) 1.064 6.575 ( 0.637 0.000 0.000) 0.637 6.585 ( 0.293 0.000 0.000) 0.293 6.605 ( -0.718 0.000 0.000) 0.718 6.627 ( -0.293 0.000 0.000) 0.293 6.639 ( -0.311 0.000 0.000) 0.311 7.339 ( 0.253 0.000 0.000) 0.253 7.349 ( -0.197 0.000 0.000) 0.197 7.670 ( 3.135 0.000 0.000) 3.135 7.813 ( -3.346 0.000 0.000) 3.346 8.015 ( -0.367 0.000 0.000) 0.367 8.059 ( -2.449 0.000 0.000) 2.449 8.231 ( 3.032 0.000 0.000) 3.032 8.239 ( 1.306 0.000 0.000) 1.306 8.295 ( 0.667 0.000 0.000) 0.667 8.410 ( -3.255 0.000 0.000) 3.255 8.442 ( 1.873 0.000 0.000) 1.873 8.480 ( 0.331 0.000 0.000) 0.331 8.980 ( 0.046 0.000 0.000) 0.046 8.982 ( -0.030 0.000 0.000) 0.030 9.447 ( 0.093 0.000 0.000) 0.093 9.453 ( -0.152 0.000 0.000) 0.152 10.553 ( 1.185 0.000 0.000) 1.185 10.609 ( -1.270 0.000 0.000) 1.270 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( -2.159 0.000 0.000) 2.159 0.452 ( 2.159 0.000 0.000) 2.159 0.490 ( -7.465 0.000 0.000) 7.465 0.490 ( 7.465 0.000 0.000) 7.465 0.689 ( -2.087 0.000 0.000) 2.087 0.689 ( 2.087 0.000 0.000) 2.087 0.811 ( -0.175 0.000 0.000) 0.175 0.811 ( 0.175 0.000 0.000) 0.175 0.831 ( -11.979 0.000 0.000) 11.979 0.831 ( 11.979 0.000 0.000) 11.979 0.844 ( -4.319 0.000 0.000) 4.319 0.844 ( 4.319 0.000 0.000) 4.319 0.914 ( -1.359 0.000 0.000) 1.359 0.914 ( 1.359 0.000 0.000) 1.359 0.939 ( -0.834 0.000 0.000) 0.834 0.939 ( 0.834 0.000 0.000) 0.834 0.978 ( -2.938 0.000 0.000) 2.938 0.978 ( 2.938 0.000 0.000) 2.938 1.023 ( -1.006 0.000 0.000) 1.006 1.023 ( 1.006 0.000 0.000) 1.006 1.118 ( -4.208 0.000 0.000) 4.208 1.118 ( 4.208 0.000 0.000) 4.208 1.185 ( -4.146 0.000 0.000) 4.146 1.185 ( 4.146 0.000 0.000) 4.146 1.308 ( -2.030 0.000 0.000) 2.030 1.308 ( 2.030 0.000 0.000) 2.030 1.374 ( -2.248 0.000 0.000) 2.248 1.374 ( 2.248 0.000 0.000) 2.248 1.426 ( -0.360 0.000 0.000) 0.360 1.426 ( 0.360 0.000 0.000) 0.360 1.489 ( -0.329 0.000 0.000) 0.329 1.489 ( 0.329 0.000 0.000) 0.329 1.520 ( -0.950 0.000 0.000) 0.950 1.520 ( 0.950 0.000 0.000) 0.950 1.581 ( -0.016 0.000 0.000) 0.016 1.581 ( 0.016 0.000 0.000) 0.016 1.682 ( -0.686 0.000 0.000) 0.686 1.682 ( 0.686 0.000 0.000) 0.686 1.879 ( -3.174 0.000 0.000) 3.174 1.879 ( 3.174 0.000 0.000) 3.174 2.036 ( -1.720 0.000 0.000) 1.720 2.036 ( 1.720 0.000 0.000) 1.720 2.162 ( -4.051 0.000 0.000) 4.051 2.162 ( 4.051 0.000 0.000) 4.051 2.220 ( -1.761 0.000 0.000) 1.761 2.220 ( 1.761 0.000 0.000) 1.761 2.379 ( -2.955 0.000 0.000) 2.955 2.379 ( 2.955 0.000 0.000) 2.955 3.468 ( -1.962 0.000 0.000) 1.962 3.468 ( 1.962 0.000 0.000) 1.962 3.922 ( -0.500 0.000 0.000) 0.500 3.922 ( 0.500 0.000 0.000) 0.500 3.959 ( -0.436 0.000 0.000) 0.436 3.959 ( 0.436 0.000 0.000) 0.436 5.108 ( -4.583 0.000 0.000) 4.583 5.108 ( 4.583 0.000 0.000) 4.583 5.491 ( -5.243 0.000 0.000) 5.243 5.491 ( 5.243 0.000 0.000) 5.243 5.638 ( -2.506 0.000 0.000) 2.506 5.638 ( 2.506 0.000 0.000) 2.506 5.842 ( -0.039 0.000 0.000) 0.039 5.842 ( 0.039 0.000 0.000) 0.039 5.926 ( -1.102 0.000 0.000) 1.102 5.926 ( 1.102 0.000 0.000) 1.102 6.082 ( -7.526 0.000 0.000) 7.526 6.082 ( 7.526 0.000 0.000) 7.526 6.584 ( -0.204 0.000 0.000) 0.204 6.584 ( 0.204 0.000 0.000) 0.204 6.590 ( -0.625 0.000 0.000) 0.625 6.590 ( 0.625 0.000 0.000) 0.625 6.628 ( -0.557 0.000 0.000) 0.557 6.628 ( 0.557 0.000 0.000) 0.557 7.345 ( -0.320 0.000 0.000) 0.320 7.345 ( 0.320 0.000 0.000) 0.320 7.741 ( -4.361 0.000 0.000) 4.361 7.741 ( 4.361 0.000 0.000) 4.361 8.022 ( -1.333 0.000 0.000) 1.333 8.022 ( 1.333 0.000 0.000) 1.333 8.255 ( -0.231 0.000 0.000) 0.231 8.255 ( 0.231 0.000 0.000) 0.231 8.343 ( -3.992 0.000 0.000) 3.992 8.343 ( 3.992 0.000 0.000) 3.992 8.472 ( -1.205 0.000 0.000) 1.205 8.472 ( 1.205 0.000 0.000) 1.205 8.981 ( -0.055 0.000 0.000) 0.055 8.981 ( 0.055 0.000 0.000) 0.055 9.450 ( -0.171 0.000 0.000) 0.171 9.450 ( 0.171 0.000 0.000) 0.171 10.580 ( -1.726 0.000 0.000) 1.726 10.580 ( 1.726 0.000 0.000) 1.726 ======================= Grid point 6 (4/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 7.461 7.461 0.000) 10.551 0.348 ( 8.881 8.881 0.000) 12.559 0.486 ( 2.664 2.664 0.000) 3.767 0.627 ( 5.744 5.744 0.000) 8.124 0.681 ( 5.155 5.155 0.000) 7.290 0.698 ( -3.435 -3.435 0.000) 4.858 0.712 ( -1.234 -1.234 0.000) 1.745 0.722 ( -3.415 -3.415 0.000) 4.830 0.791 ( -2.596 -2.596 0.000) 3.671 0.874 ( 1.400 1.400 0.000) 1.980 0.880 ( 0.930 0.930 0.000) 1.316 0.902 ( 0.082 0.082 0.000) 0.115 0.910 ( 0.816 0.816 0.000) 1.154 0.923 ( -0.227 -0.227 0.000) 0.320 0.924 ( 0.397 0.397 0.000) 0.562 0.957 ( -0.987 -0.987 0.000) 1.395 0.961 ( -0.440 -0.440 0.000) 0.622 0.993 ( 0.081 0.081 0.000) 0.115 1.034 ( 0.054 0.054 0.000) 0.076 1.066 ( -1.083 -1.083 0.000) 1.531 1.097 ( 2.243 2.243 0.000) 3.172 1.102 ( 2.248 2.248 0.000) 3.179 1.228 ( -1.090 -1.090 0.000) 1.541 1.253 ( -2.386 -2.386 0.000) 3.374 1.316 ( 0.571 0.571 0.000) 0.808 1.321 ( -2.757 -2.757 0.000) 3.899 1.375 ( -1.127 -1.127 0.000) 1.594 1.389 ( -2.356 -2.356 0.000) 3.331 1.430 ( -0.191 -0.191 0.000) 0.270 1.439 ( -3.897 -3.897 0.000) 5.511 1.458 ( -0.956 -0.956 0.000) 1.352 1.493 ( -0.292 -0.292 0.000) 0.413 1.498 ( -1.374 -1.374 0.000) 1.944 1.506 ( -0.114 -0.114 0.000) 0.161 1.552 ( -0.030 -0.030 0.000) 0.043 1.577 ( 0.485 0.485 0.000) 0.686 1.585 ( -0.300 -0.300 0.000) 0.424 1.714 ( -2.851 -2.851 0.000) 4.031 1.899 ( 3.309 3.309 0.000) 4.679 1.976 ( 3.847 3.847 0.000) 5.440 1.986 ( 4.675 4.675 0.000) 6.611 2.081 ( -1.257 -1.257 0.000) 1.777 2.110 ( -1.015 -1.015 0.000) 1.435 2.174 ( 1.007 1.007 0.000) 1.425 2.207 ( -2.347 -2.347 0.000) 3.319 2.224 ( -0.151 -0.151 0.000) 0.214 2.345 ( 1.841 1.841 0.000) 2.604 2.409 ( -1.060 -1.060 0.000) 1.500 3.433 ( 0.693 0.693 0.000) 0.979 3.490 ( -1.301 -1.301 0.000) 1.840 3.920 ( 0.379 0.379 0.000) 0.536 3.937 ( 0.072 0.072 0.000) 0.102 3.948 ( 0.379 0.379 0.000) 0.536 3.968 ( -0.105 -0.105 0.000) 0.149 5.020 ( 1.604 1.604 0.000) 2.269 5.135 ( -1.915 -1.915 0.000) 2.708 5.441 ( -1.624 -1.624 0.000) 2.297 5.559 ( -5.380 -5.380 0.000) 7.608 5.611 ( 1.222 1.222 0.000) 1.728 5.668 ( -1.203 -1.203 0.000) 1.702 5.870 ( 2.729 2.729 0.000) 3.859 5.896 ( 1.821 1.821 0.000) 2.575 5.913 ( 1.794 1.794 0.000) 2.537 5.953 ( 6.196 6.196 0.000) 8.762 5.978 ( -0.409 -0.409 0.000) 0.578 6.208 ( -2.049 -2.049 0.000) 2.898 6.523 ( -1.962 -1.962 0.000) 2.775 6.566 ( -0.330 -0.330 0.000) 0.466 6.593 ( 0.741 0.741 0.000) 1.048 6.593 ( -1.496 -1.496 0.000) 2.115 6.611 ( -1.706 -1.706 0.000) 2.412 6.617 ( -0.592 -0.592 0.000) 0.837 7.341 ( 0.162 0.162 0.000) 0.230 7.348 ( -0.154 -0.154 0.000) 0.218 7.693 ( 2.356 2.356 0.000) 3.332 7.792 ( -2.126 -2.126 0.000) 3.006 8.014 ( -0.326 -0.326 0.000) 0.462 8.043 ( -1.610 -1.610 0.000) 2.277 8.222 ( 1.096 1.096 0.000) 1.550 8.271 ( -1.093 -1.093 0.000) 1.545 8.310 ( 3.793 3.793 0.000) 5.364 8.417 ( 0.097 0.097 0.000) 0.138 8.457 ( -0.369 -0.369 0.000) 0.522 8.469 ( 0.313 0.313 0.000) 0.443 8.979 ( -0.010 -0.010 0.000) 0.014 8.981 ( -0.058 -0.058 0.000) 0.082 9.450 ( 0.175 0.175 0.000) 0.248 9.453 ( 0.013 0.013 0.000) 0.018 10.555 ( 0.638 0.638 0.000) 0.903 10.599 ( -1.072 -1.072 0.000) 1.517 ======================= Grid point 7 (5/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -8.811 -0.752 0.000) 8.843 0.443 ( 8.811 -0.752 0.000) 8.843 0.521 ( -6.514 4.022 0.000) 7.656 0.521 ( 6.514 4.022 0.000) 7.656 0.661 ( -0.544 -3.113 0.000) 3.160 0.661 ( 0.544 -3.113 0.000) 3.160 0.735 ( -1.471 -5.550 0.000) 5.742 0.735 ( 1.471 -5.550 0.000) 5.742 0.877 ( -2.059 2.964 0.000) 3.609 0.877 ( 2.059 2.964 0.000) 3.609 0.887 ( -0.345 2.567 0.000) 2.590 0.887 ( 0.345 2.567 0.000) 2.590 0.920 ( -0.901 0.276 0.000) 0.942 0.920 ( 0.901 0.276 0.000) 0.942 0.942 ( -0.237 0.124 0.000) 0.267 0.942 ( 0.237 0.124 0.000) 0.267 0.973 ( -3.180 0.760 0.000) 3.270 0.973 ( 3.180 0.760 0.000) 3.270 1.031 ( -0.571 0.854 0.000) 1.027 1.031 ( 0.571 0.854 0.000) 1.027 1.147 ( -1.782 1.139 0.000) 2.115 1.147 ( 1.782 1.139 0.000) 2.115 1.205 ( -0.446 3.714 0.000) 3.741 1.205 ( 0.446 3.714 0.000) 3.741 1.284 ( -3.518 -4.113 0.000) 5.412 1.284 ( 3.518 -4.113 0.000) 5.412 1.347 ( -0.872 0.459 0.000) 0.986 1.347 ( 0.872 0.459 0.000) 0.986 1.422 ( -0.527 -0.190 0.000) 0.560 1.422 ( 0.527 -0.190 0.000) 0.560 1.488 ( -0.095 -0.629 0.000) 0.636 1.488 ( 0.095 -0.629 0.000) 0.636 1.502 ( -0.113 -2.598 0.000) 2.601 1.502 ( 0.113 -2.598 0.000) 2.601 1.573 ( -0.904 -1.566 0.000) 1.808 1.573 ( 0.904 -1.566 0.000) 1.808 1.621 ( -4.439 -3.498 0.000) 5.652 1.621 ( 4.439 -3.498 0.000) 5.652 1.960 ( -3.091 6.513 0.000) 7.209 1.960 ( 3.091 6.513 0.000) 7.209 2.060 ( -1.340 1.941 0.000) 2.359 2.060 ( 1.340 1.941 0.000) 2.359 2.142 ( -4.023 -2.163 0.000) 4.568 2.142 ( 4.023 -2.163 0.000) 4.568 2.207 ( -1.679 -1.104 0.000) 2.009 2.207 ( 1.679 -1.104 0.000) 2.009 2.381 ( -0.997 0.141 0.000) 1.007 2.381 ( 0.997 0.141 0.000) 1.007 3.459 ( -1.857 -0.761 0.000) 2.007 3.459 ( 1.857 -0.761 0.000) 2.007 3.930 ( -0.251 0.734 0.000) 0.775 3.930 ( 0.251 0.734 0.000) 0.775 3.960 ( -0.081 0.006 0.000) 0.081 3.960 ( 0.081 0.006 0.000) 0.081 5.078 ( -4.020 -2.066 0.000) 4.520 5.078 ( 4.020 -2.066 0.000) 4.520 5.463 ( -4.121 -2.450 0.000) 4.795 5.463 ( 4.121 -2.450 0.000) 4.795 5.640 ( -1.683 0.130 0.000) 1.688 5.640 ( 1.683 0.130 0.000) 1.688 5.900 ( -0.098 3.965 0.000) 3.967 5.900 ( 0.098 3.965 0.000) 3.967 5.947 ( -0.967 1.773 0.000) 2.020 5.947 ( 0.967 1.773 0.000) 2.020 6.106 ( -8.168 3.136 0.000) 8.749 6.106 ( 8.168 3.136 0.000) 8.749 6.546 ( -2.356 -5.201 0.000) 5.710 6.546 ( 2.356 -5.201 0.000) 5.710 6.573 ( -0.068 -1.875 0.000) 1.876 6.573 ( 0.068 -1.875 0.000) 1.876 6.612 ( -0.408 0.675 0.000) 0.789 6.612 ( 0.408 0.675 0.000) 0.789 7.344 ( -0.226 -0.019 0.000) 0.227 7.344 ( 0.226 -0.019 0.000) 0.227 7.744 ( -3.041 0.387 0.000) 3.065 7.744 ( 3.041 0.387 0.000) 3.065 8.016 ( -0.192 -0.682 0.000) 0.709 8.016 ( 0.192 -0.682 0.000) 0.709 8.248 ( -0.717 -0.391 0.000) 0.817 8.248 ( 0.717 -0.391 0.000) 0.817 8.379 ( -2.184 3.129 0.000) 3.815 8.379 ( 2.184 3.129 0.000) 3.815 8.466 ( -0.736 -0.738 0.000) 1.043 8.466 ( 0.736 -0.738 0.000) 1.043 8.980 ( -0.041 -0.082 0.000) 0.091 8.980 ( 0.041 -0.082 0.000) 0.091 9.453 ( -0.001 0.229 0.000) 0.229 9.453 ( 0.001 0.229 0.000) 0.229 10.575 ( -1.422 -0.404 0.000) 1.478 10.575 ( 1.422 -0.404 0.000) 1.478 ======================= Grid point 14 (6/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 0.000 0.000 0.000) 0.000 0.442 ( 0.000 0.000 0.000) 0.000 0.604 ( -0.000 -0.000 0.000) 0.000 0.604 ( -0.000 -0.000 0.000) 0.000 0.610 ( 0.000 0.000 0.000) 0.000 0.610 ( 0.000 0.000 0.000) 0.000 0.648 ( 0.000 0.000 0.000) 0.000 0.648 ( 0.000 0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.934 ( -0.000 -0.000 0.000) 0.000 0.934 ( 0.000 0.000 0.000) 0.000 0.996 ( -0.000 -0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.042 ( -0.000 -0.000 0.000) 0.000 1.042 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.360 ( -0.000 -0.000 0.000) 0.000 1.360 ( -0.000 -0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.489 ( -0.000 -0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.103 ( -0.000 -0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.435 ( -0.000 -0.000 0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.641 ( 0.000 0.000 0.000) 0.000 5.641 ( 0.000 0.000 0.000) 0.000 5.939 ( 0.000 0.000 0.000) 0.000 5.939 ( 0.000 0.000 0.000) 0.000 5.961 ( -0.000 -0.000 0.000) 0.000 5.961 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 6.472 ( 0.000 0.000 0.000) 0.000 6.472 ( 0.000 0.000 0.000) 0.000 6.561 ( 0.000 0.000 0.000) 0.000 6.561 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 7.344 ( 0.000 0.000 0.000) 0.000 7.344 ( 0.000 0.000 0.000) 0.000 7.750 ( 0.000 0.000 0.000) 0.000 7.750 ( 0.000 0.000 0.000) 0.000 8.007 ( 0.000 0.000 0.000) 0.000 8.007 ( 0.000 0.000 0.000) 0.000 8.245 ( 0.000 0.000 0.000) 0.000 8.245 ( 0.000 0.000 0.000) 0.000 8.422 ( 0.000 0.000 0.000) 0.000 8.422 ( 0.000 0.000 0.000) 0.000 8.448 ( 0.000 0.000 0.000) 0.000 8.448 ( 0.000 0.000 0.000) 0.000 8.979 ( 0.000 0.000 0.000) 0.000 8.979 ( 0.000 0.000 0.000) 0.000 9.455 ( 0.000 0.000 0.000) 0.000 9.455 ( 0.000 0.000 0.000) 0.000 10.571 ( 0.000 0.000 0.000) 0.000 10.571 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 25 (7/42) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 0.000 0.000 13.155) 13.155 0.252 ( 0.000 0.000 13.155) 13.155 0.392 ( 0.000 0.000 0.472) 0.472 0.591 ( 0.000 0.000 26.446) 26.446 0.775 ( 0.000 0.000 4.115) 4.115 0.794 ( -0.000 0.000 1.539) 1.539 0.794 ( 0.000 0.000 1.539) 1.539 0.833 ( 0.000 0.000 -1.685) 1.685 0.893 ( -0.000 0.000 3.647) 3.647 0.893 ( 0.000 0.000 3.647) 3.647 0.898 ( 0.000 0.000 5.001) 5.001 0.942 ( 0.000 0.000 6.896) 6.896 0.942 ( 0.000 0.000 6.896) 6.896 0.945 ( 0.000 -0.000 4.346) 4.346 1.025 ( -0.000 -0.000 2.383) 2.383 1.025 ( -0.000 -0.000 2.383) 2.383 1.025 ( 0.000 0.000 3.246) 3.246 1.035 ( 0.000 0.000 8.727) 8.727 1.048 ( 0.000 0.000 7.231) 7.231 1.050 ( -0.000 -0.000 1.541) 1.541 1.091 ( 0.000 0.000 2.330) 2.330 1.091 ( -0.000 0.000 2.330) 2.330 1.251 ( 0.000 0.000 0.939) 0.939 1.325 ( 0.000 0.000 2.208) 2.208 1.325 ( 0.000 0.000 2.208) 2.208 1.406 ( 0.000 -0.000 -1.778) 1.778 1.428 ( -0.000 0.000 0.540) 0.540 1.440 ( 0.000 0.000 1.176) 1.176 1.440 ( 0.000 0.000 1.176) 1.176 1.442 ( 0.000 0.000 -2.715) 2.715 1.455 ( 0.000 0.000 -1.059) 1.059 1.492 ( 0.000 0.000 -0.734) 0.734 1.492 ( 0.000 0.000 -0.734) 0.734 1.499 ( 0.000 0.000 -2.230) 2.230 1.606 ( 0.000 0.000 1.748) 1.748 1.680 ( -0.000 0.000 5.392) 5.392 1.680 ( 0.000 0.000 5.392) 5.392 1.710 ( 0.000 -0.000 5.071) 5.071 1.848 ( -0.000 0.000 1.472) 1.472 1.873 ( 0.000 0.000 5.980) 5.980 1.902 ( 0.000 0.000 0.151) 0.151 2.119 ( -0.000 0.000 -1.749) 1.749 2.119 ( 0.000 0.000 -1.749) 1.749 2.143 ( 0.000 0.000 -1.245) 1.245 2.143 ( 0.000 0.000 -1.245) 1.245 2.161 ( 0.000 -0.000 -2.358) 2.358 2.280 ( 0.000 0.000 -0.347) 0.347 2.459 ( 0.000 0.000 -0.985) 0.985 3.566 ( 0.000 0.000 13.374) 13.374 3.566 ( -0.000 -0.000 13.374) 13.374 3.940 ( -0.000 0.000 0.322) 0.322 3.940 ( 0.000 0.000 0.322) 0.322 4.045 ( 0.000 0.000 7.427) 7.427 4.104 ( -0.000 0.000 8.997) 8.997 5.021 ( -0.000 0.000 3.507) 3.507 5.021 ( 0.000 0.000 3.507) 3.507 5.168 ( 0.000 0.000 2.548) 2.548 5.500 ( 0.000 0.000 -2.084) 2.084 5.646 ( 0.000 0.000 -3.940) 3.940 5.664 ( -0.000 -0.000 -2.470) 2.470 5.779 ( 0.000 -0.000 -2.476) 2.476 5.779 ( 0.000 -0.000 -2.476) 2.476 5.944 ( 0.000 0.000 5.317) 5.317 5.981 ( 0.000 0.000 0.583) 0.583 6.111 ( 0.000 0.000 -7.450) 7.450 6.111 ( 0.000 0.000 -7.450) 7.450 6.814 ( 0.000 0.000 18.811) 18.811 6.814 ( 0.000 0.000 18.811) 18.811 6.832 ( 0.000 0.000 17.136) 17.136 6.884 ( 0.000 0.000 22.532) 22.532 6.884 ( -0.000 0.000 22.532) 22.532 6.917 ( -0.000 -0.000 17.162) 17.162 7.496 ( 0.000 -0.000 14.101) 14.101 7.498 ( -0.000 0.000 13.555) 13.555 7.634 ( -0.000 -0.000 -0.712) 0.712 7.835 ( -0.000 0.000 -1.052) 1.052 8.079 ( 0.000 -0.000 5.287) 5.287 8.147 ( -0.000 -0.000 3.745) 3.745 8.152 ( 0.000 0.000 -3.581) 3.581 8.152 ( 0.000 0.000 -3.581) 3.581 8.265 ( -0.000 -0.000 -2.457) 2.457 8.265 ( 0.000 0.000 -2.457) 2.457 8.371 ( 0.000 0.000 -4.052) 4.052 8.445 ( 0.000 0.000 -1.872) 1.872 9.024 ( 0.000 0.000 3.828) 3.828 9.024 ( 0.000 0.000 3.828) 3.828 9.484 ( 0.000 0.000 3.467) 3.467 9.573 ( 0.000 -0.000 3.228) 3.228 10.526 ( 0.000 0.000 -1.250) 1.250 10.526 ( 0.000 0.000 -1.250) 1.250 ======================= Grid point 26 (8/42) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 8.063 0.000 7.337) 10.902 0.371 ( 10.550 0.000 7.449) 12.914 0.444 ( 4.213 0.000 0.552) 4.249 0.690 ( 8.828 0.000 17.343) 19.460 0.711 ( -6.544 0.000 3.187) 7.279 0.764 ( -2.350 0.000 4.158) 4.776 0.770 ( -2.669 0.000 2.002) 3.336 0.820 ( -0.169 0.000 0.887) 0.903 0.889 ( -0.420 0.000 4.056) 4.078 0.906 ( 0.710 0.000 4.083) 4.144 0.915 ( 0.651 0.000 4.558) 4.604 0.950 ( 1.854 0.000 4.224) 4.613 0.950 ( 0.754 0.000 4.662) 4.722 0.976 ( 1.324 0.000 4.310) 4.509 1.000 ( 0.907 0.000 4.415) 4.507 1.005 ( -1.350 0.000 4.637) 4.830 1.040 ( -0.268 0.000 5.292) 5.298 1.046 ( -0.569 0.000 1.784) 1.872 1.048 ( 0.133 0.000 5.364) 5.366 1.074 ( 3.072 0.000 4.238) 5.234 1.078 ( -1.010 0.000 3.604) 3.743 1.134 ( 3.970 0.000 2.692) 4.796 1.258 ( -0.620 0.000 2.236) 2.320 1.300 ( -1.611 0.000 1.164) 1.988 1.328 ( 0.169 0.000 0.509) 0.537 1.339 ( -8.064 0.000 1.323) 8.172 1.387 ( -3.423 0.000 0.755) 3.505 1.424 ( -0.397 0.000 0.449) 0.600 1.431 ( -1.344 0.000 -0.381) 1.397 1.440 ( -3.137 0.000 0.949) 3.277 1.458 ( 0.357 0.000 -1.393) 1.438 1.484 ( 0.656 0.000 -0.073) 0.660 1.491 ( 0.500 0.000 -2.003) 2.065 1.505 ( -0.612 0.000 -1.816) 1.916 1.590 ( -2.397 0.000 4.217) 4.851 1.595 ( -0.791 0.000 2.264) 2.398 1.699 ( 1.591 0.000 4.533) 4.805 1.730 ( 0.838 0.000 4.897) 4.969 1.858 ( 0.776 0.000 2.350) 2.475 1.910 ( 0.341 0.000 0.543) 0.641 1.974 ( 6.825 0.000 2.382) 7.229 2.080 ( -3.531 0.000 -0.519) 3.569 2.111 ( -0.737 0.000 -1.274) 1.472 2.147 ( 0.913 0.000 -3.469) 3.587 2.154 ( 1.685 0.000 -1.903) 2.542 2.190 ( 0.850 0.000 -2.422) 2.567 2.316 ( 3.338 0.000 -0.582) 3.389 2.434 ( -2.414 0.000 -0.517) 2.469 3.580 ( 1.348 0.000 13.222) 13.290 3.595 ( 1.743 0.000 11.758) 11.886 3.936 ( -0.285 0.000 0.372) 0.469 3.938 ( -0.233 0.000 0.420) 0.480 4.047 ( 0.183 0.000 7.794) 7.797 4.074 ( -2.043 0.000 10.254) 10.455 5.053 ( 3.448 0.000 3.065) 4.613 5.171 ( -0.324 0.000 2.020) 2.046 5.197 ( 14.619 0.000 -5.571) 15.645 5.466 ( -1.660 0.000 -0.579) 1.758 5.575 ( -6.893 0.000 -2.988) 7.513 5.607 ( -5.016 0.000 -4.060) 6.454 5.842 ( 4.806 0.000 -0.994) 4.908 5.850 ( 6.177 0.000 -3.582) 7.140 5.953 ( 1.054 0.000 4.860) 4.973 5.973 ( -0.835 0.000 0.232) 0.867 6.071 ( -4.132 0.000 -2.811) 4.998 6.078 ( -3.579 0.000 -7.019) 7.879 6.736 ( -4.935 0.000 20.335) 20.926 6.760 ( -3.626 0.000 17.502) 17.874 6.852 ( 0.326 0.000 19.531) 19.533 6.854 ( -0.404 0.000 22.178) 22.181 6.903 ( 1.845 0.000 21.688) 21.766 6.952 ( 0.266 0.000 20.116) 20.118 7.496 ( 0.001 0.000 13.980) 13.980 7.498 ( -0.064 0.000 13.592) 13.593 7.660 ( 2.877 0.000 -0.893) 3.012 7.800 ( -3.456 0.000 -1.227) 3.667 8.066 ( -0.926 0.000 4.634) 4.725 8.095 ( -2.753 0.000 2.174) 3.508 8.187 ( 2.883 0.000 -3.823) 4.788 8.196 ( 2.043 0.000 -2.286) 3.066 8.263 ( 0.270 0.000 -2.301) 2.316 8.294 ( 1.371 0.000 -5.005) 5.189 8.392 ( 1.849 0.000 -3.895) 4.312 8.438 ( -0.727 0.000 -2.273) 2.386 9.025 ( 0.121 0.000 3.852) 3.854 9.026 ( 0.166 0.000 3.769) 3.773 9.489 ( 0.667 0.000 3.814) 3.872 9.543 ( -2.355 0.000 4.866) 5.406 10.531 ( 0.551 0.000 -1.626) 1.717 10.539 ( 0.756 0.000 -2.774) 2.875 ======================= Grid point 27 (9/42) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -3.011 0.000 1.918) 3.571 0.463 ( 3.011 0.000 1.918) 3.571 0.565 ( -8.633 0.000 4.014) 9.521 0.565 ( 8.633 0.000 4.014) 9.521 0.719 ( -1.233 0.000 2.841) 3.097 0.719 ( 1.233 0.000 2.841) 3.097 0.821 ( -0.373 0.000 3.158) 3.180 0.821 ( 0.373 0.000 3.158) 3.180 0.911 ( -0.237 0.000 5.261) 5.267 0.911 ( 0.237 0.000 5.261) 5.267 0.938 ( -2.064 0.000 4.312) 4.781 0.938 ( 2.064 0.000 4.312) 4.781 0.989 ( -1.262 0.000 4.835) 4.997 0.989 ( 1.262 0.000 4.835) 4.997 1.002 ( -3.601 0.000 5.526) 6.596 1.002 ( 3.601 0.000 5.526) 6.596 1.032 ( -1.154 0.000 3.888) 4.056 1.032 ( 1.155 0.000 3.888) 4.056 1.052 ( -0.170 0.000 4.776) 4.779 1.052 ( 0.170 0.000 4.776) 4.779 1.148 ( -6.495 0.000 5.687) 8.633 1.148 ( 6.495 0.000 5.687) 8.633 1.220 ( -4.314 0.000 3.206) 5.375 1.220 ( 4.314 0.000 3.206) 5.375 1.319 ( -1.573 0.000 1.029) 1.880 1.319 ( 1.573 0.000 1.029) 1.880 1.364 ( -2.334 0.000 -0.136) 2.338 1.364 ( 2.334 0.000 -0.136) 2.338 1.422 ( -0.172 0.000 -0.093) 0.195 1.422 ( 0.172 0.000 -0.093) 0.195 1.473 ( -0.625 0.000 -1.023) 1.199 1.473 ( 0.625 0.000 -1.023) 1.199 1.503 ( -0.057 0.000 -1.893) 1.894 1.503 ( 0.057 0.000 -1.893) 1.894 1.584 ( -0.241 0.000 2.256) 2.269 1.584 ( 0.241 0.000 2.256) 2.269 1.727 ( -0.335 0.000 4.488) 4.501 1.727 ( 0.335 0.000 4.488) 4.501 1.890 ( -1.731 0.000 1.567) 2.335 1.890 ( 1.731 0.000 1.567) 2.335 2.041 ( -1.156 0.000 0.702) 1.353 2.041 ( 1.156 0.000 0.702) 1.353 2.129 ( -2.260 0.000 -2.307) 3.229 2.129 ( 2.260 0.000 -2.307) 3.229 2.186 ( -1.250 0.000 -2.480) 2.777 2.186 ( 1.250 0.000 -2.480) 2.777 2.380 ( -3.026 0.000 -0.558) 3.077 2.380 ( 3.026 0.000 -0.558) 3.077 3.603 ( -0.763 0.000 12.472) 12.495 3.603 ( 0.763 0.000 12.472) 12.495 3.934 ( -0.079 0.000 0.536) 0.542 3.934 ( 0.079 0.000 0.536) 0.542 4.052 ( -0.062 0.000 8.955) 8.955 4.052 ( 0.062 0.000 8.955) 8.955 5.128 ( -4.142 0.000 2.104) 4.646 5.128 ( 4.142 0.000 2.104) 4.646 5.428 ( -10.119 0.000 -6.402) 11.974 5.428 ( 10.119 0.000 -6.402) 11.974 5.499 ( -5.331 0.000 -1.325) 5.493 5.499 ( 5.331 0.000 -1.325) 5.493 5.914 ( -0.830 0.000 0.062) 0.832 5.914 ( 0.830 0.000 0.062) 0.832 5.981 ( -0.197 0.000 -1.700) 1.711 5.981 ( 0.197 0.000 -1.700) 1.711 6.003 ( -0.272 0.000 -0.892) 0.932 6.003 ( 0.272 0.000 -0.892) 0.932 6.708 ( -1.440 0.000 18.088) 18.145 6.708 ( 1.440 0.000 18.088) 18.145 6.852 ( -0.006 0.000 21.071) 21.071 6.852 ( 0.006 0.000 21.071) 21.071 6.936 ( -1.507 0.000 21.343) 21.396 6.936 ( 1.507 0.000 21.343) 21.396 7.496 ( -0.057 0.000 13.748) 13.748 7.496 ( 0.057 0.000 13.748) 13.748 7.727 ( -4.264 0.000 -1.218) 4.434 7.727 ( 4.264 0.000 -1.218) 4.434 8.062 ( -0.201 0.000 3.331) 3.337 8.062 ( 0.201 0.000 3.331) 3.337 8.216 ( -0.000 0.000 -3.091) 3.091 8.216 ( 0.000 0.000 -3.091) 3.091 8.286 ( -0.662 0.000 -3.845) 3.902 8.286 ( 0.662 0.000 -3.845) 3.902 8.421 ( -1.226 0.000 -3.426) 3.639 8.421 ( 1.226 0.000 -3.426) 3.639 9.027 ( -0.049 0.000 3.849) 3.849 9.027 ( 0.049 0.000 3.849) 3.849 9.508 ( -0.946 0.000 4.674) 4.768 9.508 ( 0.946 0.000 4.674) 4.768 10.541 ( -0.399 0.000 -2.533) 2.564 10.541 ( 0.399 0.000 -2.533) 2.564 ======================= Grid point 31 (10/42) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 5.462 5.462 8.624) 11.577 0.474 ( 6.795 6.795 6.116) 11.390 0.488 ( 3.393 3.393 1.339) 4.982 0.712 ( -2.121 -2.121 2.644) 3.999 0.724 ( -2.473 -2.473 1.153) 3.682 0.732 ( -1.757 -1.757 4.322) 4.985 0.767 ( -3.006 -3.006 2.922) 5.159 0.782 ( 5.516 5.516 10.542) 13.114 0.866 ( -1.612 -1.612 4.953) 5.452 0.916 ( -0.258 -0.258 2.681) 2.706 0.925 ( 0.171 0.171 2.711) 2.722 0.953 ( 1.243 1.243 3.400) 3.828 0.964 ( 0.816 0.816 3.766) 3.939 0.982 ( 0.818 0.818 4.778) 4.916 0.989 ( 0.687 0.687 6.579) 6.650 1.020 ( -0.734 -0.734 4.628) 4.743 1.024 ( -0.228 -0.228 7.960) 7.966 1.037 ( -0.236 -0.236 1.270) 1.313 1.050 ( -0.285 -0.285 4.075) 4.095 1.088 ( -0.173 -0.173 2.737) 2.748 1.112 ( 2.667 2.667 4.252) 5.684 1.133 ( 2.033 2.033 3.791) 4.758 1.258 ( -0.940 -0.940 2.688) 2.999 1.278 ( -2.148 -2.148 2.292) 3.805 1.310 ( 0.473 0.473 0.020) 0.670 1.331 ( -2.792 -2.792 0.627) 3.998 1.376 ( -1.163 -1.163 0.175) 1.654 1.402 ( -1.025 -1.025 1.472) 2.066 1.436 ( -2.864 -2.864 0.868) 4.142 1.436 ( -0.270 -0.270 0.763) 0.853 1.463 ( -0.314 -0.314 0.502) 0.670 1.466 ( 0.499 0.499 -1.835) 1.966 1.501 ( 0.962 0.962 -1.783) 2.243 1.513 ( -0.243 -0.243 -0.628) 0.716 1.586 ( -0.384 -0.384 2.313) 2.376 1.587 ( -1.583 -1.583 4.441) 4.973 1.618 ( -0.857 -0.857 4.876) 5.024 1.734 ( -2.011 -2.011 3.913) 4.837 1.892 ( 2.700 2.700 0.436) 3.844 1.969 ( 3.192 3.192 -0.136) 4.517 2.005 ( 3.668 3.668 2.091) 5.593 2.074 ( -1.013 -1.013 -0.505) 1.519 2.092 ( -1.158 -1.158 -1.170) 2.013 2.150 ( -0.571 -0.571 -3.032) 3.138 2.151 ( 1.120 1.120 -1.692) 2.318 2.198 ( -0.034 -0.034 -2.275) 2.275 2.334 ( 1.811 1.811 -0.807) 2.685 2.420 ( -1.492 -1.492 -0.420) 2.152 3.580 ( 0.650 0.650 13.249) 13.281 3.609 ( 0.391 0.391 11.879) 11.892 3.934 ( 0.029 0.029 0.528) 0.529 3.942 ( 0.102 0.102 0.376) 0.403 4.027 ( -1.198 -1.198 8.307) 8.479 4.083 ( 0.442 0.442 9.619) 9.639 5.052 ( 1.456 1.456 3.217) 3.819 5.156 ( -1.935 -1.935 2.068) 3.431 5.330 ( 10.677 10.677 -7.645) 16.924 5.433 ( -1.255 -1.255 0.055) 1.776 5.552 ( -3.707 -3.707 -1.159) 5.370 5.619 ( -0.390 -0.390 -3.793) 3.833 5.800 ( 0.713 0.713 -5.038) 5.138 5.927 ( 3.467 3.467 -0.654) 4.947 5.958 ( -2.109 -2.109 -0.692) 3.062 5.973 ( 2.857 2.857 2.766) 4.897 6.007 ( -3.568 -3.568 -1.487) 5.261 6.098 ( -0.595 -0.595 -6.217) 6.273 6.713 ( -1.637 -1.637 21.121) 21.248 6.743 ( -1.832 -1.832 17.431) 17.622 6.853 ( -0.119 -0.119 22.765) 22.766 6.853 ( 0.027 0.027 19.362) 19.362 6.894 ( -0.564 -0.564 20.974) 20.989 6.919 ( -2.265 -2.265 22.099) 22.330 7.497 ( 0.029 0.029 13.852) 13.852 7.497 ( -0.038 -0.038 13.598) 13.598 7.682 ( 2.279 2.279 -0.953) 3.361 7.778 ( -2.139 -2.139 -1.240) 3.269 8.050 ( -1.330 -1.330 3.571) 4.036 8.092 ( -0.899 -0.899 3.249) 3.489 8.193 ( 1.549 1.549 -2.484) 3.312 8.233 ( 2.418 2.418 -5.295) 6.303 8.251 ( -0.593 -0.593 -1.747) 1.938 8.317 ( 1.530 1.530 -5.269) 5.696 8.405 ( 1.000 1.000 -4.088) 4.325 8.430 ( -0.696 -0.696 -2.324) 2.524 9.024 ( 0.022 0.022 3.877) 3.877 9.027 ( 0.001 0.001 3.819) 3.819 9.492 ( 0.217 0.217 4.218) 4.229 9.532 ( -0.924 -0.924 4.835) 5.009 10.533 ( 0.316 0.316 -1.706) 1.764 10.544 ( 0.168 0.168 -2.980) 2.989 ======================= Grid point 32 (11/42) ======================= q-point: (-0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( -0.000 2.400 4.422) 5.032 0.484 ( 0.000 2.300 4.559) 5.107 0.577 ( -0.000 2.772 4.986) 5.705 0.639 ( 0.000 4.957 2.866) 5.726 0.690 ( 0.000 -3.149 4.080) 5.154 0.696 ( 0.000 -2.594 2.518) 3.615 0.767 ( 0.000 -4.621 2.270) 5.149 0.814 ( 0.000 -2.215 3.868) 4.458 0.887 ( -0.000 -0.193 3.463) 3.468 0.888 ( 0.000 -1.420 3.515) 3.791 0.940 ( 0.000 -0.369 2.541) 2.568 0.961 ( 0.000 1.601 3.826) 4.148 0.986 ( 0.000 -0.191 4.049) 4.054 1.000 ( 0.000 1.026 5.789) 5.879 1.005 ( 0.000 0.492 5.266) 5.289 1.014 ( 0.000 -0.935 2.483) 2.653 1.017 ( 0.000 -0.662 5.343) 5.384 1.018 ( -0.000 0.773 5.185) 5.242 1.059 ( -0.000 1.143 4.313) 4.462 1.069 ( 0.000 0.208 4.404) 4.409 1.168 ( 0.000 0.565 3.563) 3.607 1.169 ( -0.000 -0.203 3.523) 3.529 1.233 ( 0.000 4.584 3.909) 6.025 1.247 ( 0.000 1.322 3.235) 3.495 1.305 ( 0.000 -1.979 1.596) 2.542 1.306 ( -0.000 -1.156 2.973) 3.189 1.333 ( 0.000 -0.559 1.016) 1.160 1.365 ( 0.000 1.610 0.529) 1.695 1.422 ( 0.000 0.070 0.307) 0.315 1.432 ( 0.000 0.422 0.984) 1.071 1.464 ( 0.000 -1.188 -1.249) 1.723 1.474 ( 0.000 -1.165 0.305) 1.205 1.511 ( 0.000 0.490 -0.987) 1.102 1.513 ( 0.000 0.517 -1.151) 1.262 1.578 ( 0.000 -0.353 2.033) 2.063 1.583 ( 0.000 -0.484 1.543) 1.617 1.642 ( 0.000 -5.336 4.842) 7.205 1.685 ( -0.000 -4.441 5.578) 7.130 1.949 ( 0.000 5.722 -0.484) 5.743 1.957 ( -0.000 4.711 0.325) 4.722 2.054 ( 0.000 0.652 -0.131) 0.665 2.064 ( 0.000 1.663 0.199) 1.675 2.110 ( -0.000 -1.076 -1.473) 1.824 2.116 ( 0.000 -1.596 -1.911) 2.490 2.179 ( -0.000 -0.540 -1.962) 2.034 2.184 ( 0.000 -0.342 -2.021) 2.049 2.363 ( -0.000 -0.771 -1.067) 1.316 2.395 ( 0.000 0.559 -0.263) 0.618 3.599 ( 0.000 -0.288 12.817) 12.820 3.600 ( -0.000 -0.296 12.751) 12.754 3.938 ( -0.000 0.465 0.656) 0.804 3.939 ( 0.000 0.456 0.434) 0.629 4.016 ( 0.000 -1.541 7.905) 8.054 4.086 ( 0.000 1.362 9.584) 9.680 5.103 ( 0.001 -1.828 2.622) 3.196 5.103 ( -0.001 -1.589 2.468) 2.935 5.442 ( -0.000 -0.267 -1.293) 1.321 5.446 ( 0.000 -0.665 -1.131) 1.312 5.540 ( 0.000 5.663 -4.636) 7.318 5.547 ( -0.000 5.390 -4.648) 7.117 5.851 ( 0.000 -4.463 -3.935) 5.950 5.897 ( 0.000 -3.570 -3.251) 4.829 5.963 ( 0.000 0.459 1.264) 1.344 5.969 ( -0.000 -0.034 0.987) 0.988 6.042 ( 0.000 2.848 -3.679) 4.653 6.059 ( -0.000 3.014 -2.916) 4.194 6.708 ( 0.000 0.015 19.309) 19.309 6.709 ( -0.000 -0.024 19.428) 19.428 6.846 ( 0.000 -0.238 20.902) 20.903 6.859 ( 0.000 0.330 21.334) 21.336 6.888 ( 0.000 -3.955 21.598) 21.957 6.898 ( 0.000 -3.301 21.774) 22.022 7.497 ( -0.004 0.014 13.655) 13.655 7.497 ( 0.004 0.014 13.690) 13.690 7.731 ( 0.000 0.425 -1.130) 1.207 7.732 ( -0.000 0.363 -1.137) 1.193 8.035 ( 0.000 -1.545 2.959) 3.338 8.079 ( 0.000 0.190 3.670) 3.675 8.214 ( 0.000 0.549 -2.154) 2.223 8.239 ( 0.000 0.655 -1.837) 1.950 8.266 ( 0.000 0.836 -6.438) 6.492 8.330 ( 0.000 2.292 -4.632) 5.168 8.418 ( 0.000 -0.316 -3.286) 3.301 8.419 ( -0.000 -0.305 -3.361) 3.374 9.026 ( 0.000 -0.087 3.892) 3.893 9.026 ( -0.000 -0.118 3.881) 3.883 9.495 ( 0.000 -0.543 4.856) 4.887 9.522 ( 0.000 0.543 4.324) 4.358 10.541 ( 0.000 -0.036 -2.372) 2.372 10.541 ( -0.000 -0.058 -2.393) 2.393 ======================= Grid point 39 (12/42) ======================= q-point: (-0.50 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 0.000 0.000 7.157) 7.157 0.530 ( 0.000 0.000 7.653) 7.653 0.623 ( 0.000 0.000 5.857) 5.857 0.640 ( 0.000 0.000 3.298) 3.298 0.640 ( 0.000 0.000 3.298) 3.298 0.706 ( 0.000 0.000 1.328) 1.328 0.706 ( 0.000 0.000 1.328) 1.328 0.774 ( -0.000 -0.000 7.488) 7.488 0.885 ( 0.000 0.000 0.235) 0.235 0.885 ( 0.000 0.000 0.235) 0.235 0.933 ( 0.000 0.000 2.489) 2.489 0.979 ( 0.000 0.000 1.665) 1.665 0.989 ( 0.000 0.000 3.403) 3.403 0.989 ( 0.000 0.000 3.403) 3.403 1.011 ( 0.000 0.000 7.981) 7.981 1.021 ( 0.000 0.000 3.005) 3.005 1.021 ( 0.000 0.000 3.005) 3.005 1.023 ( -0.000 -0.000 9.037) 9.037 1.070 ( 0.000 0.000 3.411) 3.411 1.070 ( 0.000 0.000 3.411) 3.411 1.170 ( 0.000 0.000 2.111) 2.111 1.170 ( 0.000 0.000 2.111) 2.111 1.222 ( 0.000 0.000 2.683) 2.683 1.251 ( 0.000 0.000 4.246) 4.246 1.314 ( 0.000 0.000 -1.135) 1.135 1.346 ( 0.000 0.000 1.790) 1.790 1.361 ( 0.000 0.000 1.526) 1.526 1.400 ( 0.000 0.000 2.647) 2.647 1.422 ( -0.000 -0.000 2.579) 2.579 1.422 ( 0.000 0.000 2.579) 2.579 1.427 ( 0.000 0.000 0.732) 0.732 1.444 ( 0.000 0.000 1.367) 1.367 1.509 ( 0.000 0.000 1.449) 1.449 1.509 ( 0.000 0.000 1.449) 1.449 1.578 ( 0.000 0.000 0.231) 0.231 1.578 ( 0.000 0.000 0.231) 0.231 1.588 ( 0.000 0.000 4.246) 4.246 1.639 ( 0.000 0.000 5.733) 5.733 2.024 ( 0.000 0.000 -2.630) 2.630 2.037 ( 0.000 0.000 -0.310) 0.310 2.037 ( 0.000 0.000 -0.310) 0.310 2.049 ( 0.000 0.000 -3.296) 3.296 2.106 ( -0.000 -0.000 0.424) 0.424 2.106 ( 0.000 0.000 0.424) 0.424 2.172 ( 0.000 0.000 -1.657) 1.657 2.178 ( 0.000 0.000 -1.549) 1.549 2.355 ( 0.000 0.000 -1.427) 1.427 2.400 ( 0.000 0.000 -0.118) 0.118 3.596 ( 0.000 0.000 13.070) 13.070 3.596 ( 0.000 0.000 13.070) 13.070 3.944 ( 0.000 0.000 0.461) 0.461 3.944 ( 0.000 0.000 0.461) 0.461 4.001 ( 0.000 0.000 7.546) 7.546 4.098 ( 0.000 0.000 9.764) 9.764 5.086 ( 0.000 0.000 2.877) 2.877 5.089 ( 0.000 0.000 2.833) 2.833 5.433 ( -0.000 -0.000 0.648) 0.648 5.433 ( 0.000 0.000 0.648) 0.648 5.616 ( 0.000 0.000 -3.079) 3.079 5.616 ( 0.000 0.000 -3.079) 3.079 5.793 ( 0.000 0.000 -7.247) 7.247 5.851 ( 0.000 0.000 -6.509) 6.509 5.971 ( 0.000 0.000 1.196) 1.196 5.971 ( 0.000 0.000 1.196) 1.196 6.072 ( 0.000 0.000 -5.109) 5.109 6.090 ( 0.000 0.000 -4.647) 4.647 6.708 ( 0.000 0.000 21.393) 21.393 6.708 ( 0.000 0.000 21.393) 21.393 6.842 ( 0.000 0.000 22.757) 22.757 6.845 ( 0.000 0.000 19.219) 19.219 6.861 ( 0.000 0.000 23.199) 23.199 6.863 ( 0.000 0.000 19.749) 19.749 7.497 ( 0.000 0.000 13.599) 13.599 7.497 ( 0.000 0.000 13.599) 13.599 7.736 ( 0.000 0.000 -1.111) 1.111 7.736 ( 0.000 0.000 -1.111) 1.111 8.018 ( 0.000 0.000 2.688) 2.688 8.077 ( 0.000 0.000 3.881) 3.881 8.221 ( 0.000 0.000 -1.468) 1.468 8.241 ( 0.000 0.000 -0.971) 0.971 8.286 ( 0.000 0.000 -8.287) 8.287 8.355 ( 0.000 0.000 -5.668) 5.668 8.414 ( 0.000 0.000 -2.933) 2.933 8.414 ( 0.000 0.000 -2.933) 2.933 9.025 ( 0.000 0.000 3.921) 3.921 9.025 ( 0.000 0.000 3.921) 3.921 9.490 ( 0.000 0.000 4.838) 4.838 9.527 ( 0.000 0.000 4.182) 4.182 10.540 ( 0.000 0.000 -2.245) 2.245 10.540 ( 0.000 0.000 -2.245) 2.245 ======================= Grid point 50 (13/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 0.000 0.000 3.526) 3.526 0.505 ( -0.000 -0.000 11.213) 11.213 0.505 ( 0.000 0.000 11.213) 11.213 0.820 ( -0.000 0.000 0.487) 0.487 0.845 ( -0.000 0.000 2.613) 2.613 0.849 ( 0.000 0.000 3.816) 3.816 0.849 ( 0.000 0.000 3.816) 3.816 0.935 ( 0.000 0.000 6.358) 6.358 0.946 ( 0.000 0.000 1.456) 1.456 0.946 ( -0.000 0.000 1.456) 1.456 1.007 ( -0.000 -0.000 1.807) 1.807 1.007 ( 0.000 0.000 1.807) 1.807 1.026 ( 0.000 0.000 4.720) 4.720 1.051 ( 0.000 0.000 9.653) 9.653 1.076 ( -0.000 0.000 0.982) 0.982 1.121 ( 0.000 0.000 2.890) 2.890 1.121 ( 0.000 0.000 2.890) 2.890 1.152 ( 0.000 0.000 4.183) 4.183 1.152 ( -0.000 0.000 4.183) 4.183 1.178 ( -0.000 0.000 4.811) 4.811 1.184 ( -0.000 0.000 4.286) 4.286 1.213 ( 0.000 0.000 14.299) 14.299 1.290 ( -0.000 0.000 3.264) 3.264 1.359 ( -0.000 -0.000 -2.203) 2.203 1.362 ( -0.000 -0.000 1.966) 1.966 1.362 ( -0.000 -0.000 1.966) 1.966 1.384 ( 0.000 0.000 -2.590) 2.590 1.431 ( 0.000 0.000 -1.046) 1.046 1.445 ( 0.000 0.000 1.176) 1.176 1.461 ( 0.000 0.000 0.353) 0.353 1.461 ( 0.000 0.000 0.353) 0.353 1.478 ( 0.000 0.000 -0.052) 0.052 1.519 ( 0.000 0.000 3.208) 3.208 1.519 ( 0.000 0.000 3.208) 3.208 1.665 ( 0.000 0.000 4.892) 4.892 1.820 ( -0.000 -0.000 5.028) 5.028 1.828 ( 0.000 0.000 9.230) 9.230 1.828 ( -0.000 -0.000 9.230) 9.230 1.915 ( 0.000 0.000 5.464) 5.464 1.939 ( 0.000 0.000 3.547) 3.547 2.025 ( 0.000 0.000 8.257) 8.257 2.094 ( 0.000 0.000 -0.523) 0.523 2.094 ( -0.000 -0.000 -0.523) 0.523 2.097 ( -0.000 0.000 -3.797) 3.797 2.130 ( -0.000 -0.000 0.296) 0.296 2.130 ( 0.000 0.000 0.296) 0.296 2.264 ( -0.000 -0.000 -1.168) 1.168 2.418 ( 0.000 0.000 -3.126) 3.126 3.880 ( 0.000 -0.000 15.171) 15.171 3.880 ( 0.000 0.000 15.171) 15.171 3.950 ( 0.000 0.000 1.853) 1.853 3.950 ( 0.000 0.000 1.853) 1.853 4.241 ( 0.000 0.000 11.330) 11.330 4.332 ( 0.000 -0.000 12.561) 12.561 5.126 ( 0.000 0.000 6.879) 6.879 5.126 ( 0.000 0.000 6.879) 6.879 5.234 ( 0.000 0.000 3.417) 3.417 5.472 ( 0.000 0.000 0.105) 0.105 5.583 ( 0.000 0.000 -1.756) 1.756 5.618 ( 0.000 0.000 -1.956) 1.956 5.741 ( -0.000 -0.000 -0.882) 0.882 5.741 ( 0.000 0.000 -0.882) 0.882 6.002 ( -0.000 0.000 1.449) 1.449 6.019 ( 0.000 0.000 -2.146) 2.146 6.019 ( 0.000 0.000 -2.146) 2.146 6.086 ( 0.000 0.000 8.236) 8.236 7.231 ( 0.000 0.000 20.549) 20.549 7.256 ( 0.000 0.000 22.818) 22.818 7.256 ( -0.000 0.000 22.818) 22.818 7.344 ( -0.000 0.000 23.169) 23.169 7.348 ( -0.000 -0.000 21.764) 21.764 7.348 ( 0.000 0.000 21.764) 21.764 7.612 ( -0.000 -0.000 -1.193) 1.193 7.810 ( 0.000 0.000 14.836) 14.836 7.814 ( -0.000 -0.000 -0.579) 0.579 7.827 ( 0.000 0.000 17.259) 17.259 8.086 ( 0.000 0.000 -2.078) 2.078 8.086 ( -0.000 0.000 -2.078) 2.078 8.196 ( -0.000 0.000 4.506) 4.506 8.213 ( 0.000 0.000 -2.356) 2.356 8.213 ( 0.000 0.000 -2.356) 2.356 8.256 ( 0.000 0.000 6.859) 6.859 8.322 ( -0.000 -0.000 1.678) 1.678 8.398 ( 0.000 0.000 -2.476) 2.476 9.108 ( 0.000 0.000 4.090) 4.090 9.108 ( 0.000 -0.000 4.090) 4.090 9.574 ( 0.000 0.000 5.211) 5.211 9.660 ( 0.000 0.000 5.027) 5.027 10.505 ( 0.000 0.000 -0.562) 0.562 10.505 ( -0.000 0.000 -0.562) 0.562 ======================= Grid point 51 (14/42) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 4.558 0.000 3.512) 5.754 0.520 ( 1.407 0.000 8.825) 8.937 0.556 ( 4.365 0.000 9.011) 10.012 0.756 ( -5.486 0.000 2.067) 5.862 0.819 ( -2.548 0.000 4.316) 5.011 0.825 ( -1.898 0.000 3.494) 3.977 0.862 ( 1.318 0.000 2.878) 3.165 0.910 ( -1.860 0.000 2.828) 3.385 0.961 ( 1.526 0.000 2.699) 3.101 0.981 ( 0.781 0.000 0.715) 1.059 0.982 ( -1.231 0.000 2.999) 3.242 0.993 ( -0.088 0.000 2.592) 2.594 1.041 ( 0.696 0.000 5.001) 5.049 1.066 ( 1.061 0.000 5.088) 5.197 1.068 ( -0.918 0.000 1.414) 1.686 1.104 ( -1.464 0.000 2.402) 2.812 1.131 ( 0.353 0.000 5.611) 5.622 1.148 ( -0.171 0.000 4.348) 4.352 1.153 ( 1.317 0.000 3.416) 3.661 1.184 ( -0.164 0.000 4.643) 4.646 1.204 ( 2.429 0.000 3.720) 4.443 1.270 ( 4.346 0.000 12.267) 13.014 1.304 ( 0.385 0.000 1.927) 1.965 1.333 ( -2.320 0.000 0.958) 2.510 1.340 ( -1.282 0.000 0.625) 1.426 1.358 ( 0.443 0.000 3.262) 3.292 1.403 ( 1.746 0.000 -0.807) 1.924 1.408 ( -2.138 0.000 1.250) 2.476 1.440 ( -0.234 0.000 0.924) 0.953 1.457 ( -0.502 0.000 0.394) 0.638 1.462 ( -0.110 0.000 -0.504) 0.516 1.477 ( 0.305 0.000 0.080) 0.316 1.510 ( -0.941 0.000 2.382) 2.561 1.511 ( -1.564 0.000 4.274) 4.551 1.670 ( 0.286 0.000 5.750) 5.758 1.738 ( -5.145 0.000 9.650) 10.936 1.831 ( 0.606 0.000 8.158) 8.180 1.850 ( 0.552 0.000 6.607) 6.630 1.932 ( 1.013 0.000 5.077) 5.178 1.953 ( 0.959 0.000 3.896) 4.012 2.056 ( 2.717 0.000 4.841) 5.552 2.067 ( -1.409 0.000 -0.987) 1.720 2.091 ( -0.855 0.000 0.007) 0.855 2.112 ( 0.559 0.000 -0.603) 0.822 2.131 ( 0.619 0.000 -0.068) 0.623 2.140 ( 0.552 0.000 -1.510) 1.608 2.292 ( 2.726 0.000 -1.722) 3.224 2.398 ( -2.088 0.000 -2.947) 3.612 3.892 ( 1.036 0.000 14.636) 14.672 3.893 ( 1.164 0.000 15.557) 15.600 3.945 ( -0.458 0.000 1.309) 1.387 3.949 ( -0.214 0.000 1.956) 1.967 4.251 ( 1.038 0.000 11.649) 11.695 4.313 ( -1.872 0.000 12.779) 12.915 5.147 ( 2.163 0.000 6.140) 6.510 5.207 ( 7.469 0.000 4.342) 8.639 5.230 ( -0.063 0.000 3.452) 3.453 5.471 ( 0.527 0.000 1.514) 1.603 5.534 ( -7.244 0.000 -0.770) 7.285 5.559 ( -2.592 0.000 -0.682) 2.681 5.787 ( 4.545 0.000 -1.990) 4.962 5.809 ( 5.202 0.000 -1.613) 5.446 5.972 ( -2.638 0.000 -1.010) 2.824 5.983 ( -3.759 0.000 -2.453) 4.489 6.038 ( 1.299 0.000 1.153) 1.737 6.079 ( -0.749 0.000 7.177) 7.215 7.187 ( -2.755 0.000 22.281) 22.451 7.203 ( -3.876 0.000 23.876) 24.189 7.284 ( 1.381 0.000 21.703) 21.746 7.323 ( -0.992 0.000 22.465) 22.487 7.362 ( 1.349 0.000 21.725) 21.767 7.383 ( 1.239 0.000 21.477) 21.512 7.639 ( 2.839 0.000 -0.717) 2.929 7.777 ( -3.570 0.000 -0.417) 3.594 7.812 ( 0.215 0.000 15.146) 15.148 7.824 ( -0.307 0.000 16.919) 16.922 8.085 ( 0.013 0.000 -1.409) 1.409 8.109 ( 0.976 0.000 -1.945) 2.176 8.156 ( -0.942 0.000 1.053) 1.412 8.205 ( -0.800 0.000 -1.418) 1.628 8.250 ( 1.678 0.000 2.212) 2.777 8.264 ( 0.575 0.000 5.078) 5.111 8.336 ( 1.364 0.000 -0.012) 1.364 8.388 ( -1.073 0.000 -2.353) 2.586 9.109 ( 0.130 0.000 4.111) 4.113 9.109 ( 0.142 0.000 4.085) 4.088 9.585 ( 1.138 0.000 5.308) 5.428 9.644 ( -1.535 0.000 5.257) 5.477 10.506 ( 0.073 0.000 -0.654) 0.658 10.506 ( 0.085 0.000 -0.705) 0.710 ======================= Grid point 52 (15/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( -0.621 0.000 4.728) 4.768 0.536 ( 0.621 0.000 4.728) 4.768 0.648 ( -6.083 0.000 5.034) 7.896 0.648 ( 6.083 0.000 5.034) 7.896 0.795 ( -0.193 0.000 4.621) 4.625 0.795 ( 0.193 0.000 4.621) 4.625 0.888 ( -0.761 0.000 2.747) 2.851 0.888 ( 0.761 0.000 2.747) 2.851 0.966 ( -0.018 0.000 1.540) 1.540 0.966 ( 0.018 0.000 1.540) 1.540 0.993 ( -1.331 0.000 1.403) 1.933 0.993 ( 1.331 0.000 1.403) 1.933 1.056 ( -0.472 0.000 4.054) 4.081 1.056 ( 0.472 0.000 4.054) 4.081 1.080 ( -0.547 0.000 2.221) 2.287 1.080 ( 0.547 0.000 2.221) 2.287 1.142 ( -0.416 0.000 5.096) 5.113 1.142 ( 0.416 0.000 5.096) 5.113 1.176 ( -0.874 0.000 4.799) 4.878 1.176 ( 0.874 0.000 4.799) 4.878 1.259 ( -3.592 0.000 0.727) 3.665 1.259 ( 3.592 0.000 0.727) 3.665 1.306 ( -0.401 0.000 4.120) 4.140 1.306 ( 0.401 0.000 4.120) 4.140 1.358 ( -1.400 0.000 2.718) 3.057 1.358 ( 1.400 0.000 2.718) 3.057 1.429 ( -1.480 0.000 2.835) 3.198 1.429 ( 1.480 0.000 2.835) 3.198 1.435 ( -1.901 0.000 4.571) 4.951 1.435 ( 1.901 0.000 4.571) 4.951 1.458 ( -0.140 0.000 1.161) 1.169 1.458 ( 0.140 0.000 1.161) 1.169 1.492 ( -0.588 0.000 1.052) 1.205 1.492 ( 0.588 0.000 1.052) 1.205 1.679 ( -1.258 0.000 7.790) 7.891 1.679 ( 1.258 0.000 7.790) 7.891 1.847 ( -0.131 0.000 6.905) 6.906 1.847 ( 0.131 0.000 6.905) 6.906 1.951 ( -0.317 0.000 4.466) 4.477 1.951 ( 0.317 0.000 4.466) 4.477 2.065 ( -1.138 0.000 0.974) 1.498 2.065 ( 1.138 0.000 0.974) 1.498 2.102 ( -1.548 0.000 0.297) 1.576 2.102 ( 1.548 0.000 0.297) 1.576 2.143 ( -0.226 0.000 -1.091) 1.114 2.143 ( 0.226 0.000 -1.091) 1.114 2.348 ( -2.492 0.000 -2.476) 3.513 2.348 ( 2.492 0.000 -2.476) 3.513 3.906 ( -0.035 0.000 15.908) 15.908 3.906 ( 0.035 0.000 15.908) 15.908 3.942 ( -0.129 0.000 0.582) 0.596 3.942 ( 0.129 0.000 0.582) 0.596 4.277 ( -0.720 0.000 12.428) 12.448 4.277 ( 0.720 0.000 12.428) 12.448 5.194 ( -2.540 0.000 4.354) 5.041 5.194 ( 2.540 0.000 4.354) 5.041 5.380 ( -9.593 0.000 1.101) 9.656 5.380 ( 9.593 0.000 1.101) 9.656 5.504 ( -2.977 0.000 1.499) 3.333 5.504 ( 2.977 0.000 1.499) 3.333 5.873 ( -0.556 0.000 -2.557) 2.617 5.873 ( 0.556 0.000 -2.557) 2.617 5.920 ( -0.128 0.000 -2.015) 2.019 5.920 ( 0.128 0.000 -2.015) 2.019 6.061 ( -1.189 0.000 4.375) 4.534 6.061 ( 1.189 0.000 4.375) 4.534 7.161 ( -0.299 0.000 23.720) 23.722 7.161 ( 0.299 0.000 23.720) 23.722 7.304 ( -0.769 0.000 21.911) 21.925 7.304 ( 0.769 0.000 21.911) 21.925 7.384 ( -0.570 0.000 21.417) 21.424 7.384 ( 0.570 0.000 21.417) 21.424 7.705 ( -4.129 0.000 -0.300) 4.140 7.705 ( 4.129 0.000 -0.300) 4.140 7.817 ( -0.383 0.000 16.033) 16.037 7.817 ( 0.383 0.000 16.033) 16.037 8.094 ( -0.411 0.000 -0.348) 0.539 8.094 ( 0.411 0.000 -0.348) 0.539 8.181 ( -0.989 0.000 -1.334) 1.661 8.181 ( 0.989 0.000 -1.334) 1.661 8.267 ( -0.088 0.000 3.922) 3.923 8.267 ( 0.088 0.000 3.922) 3.923 8.363 ( -1.572 0.000 -1.836) 2.417 8.363 ( 1.572 0.000 -1.836) 2.417 9.111 ( -0.007 0.000 4.110) 4.110 9.111 ( 0.007 0.000 4.110) 4.110 9.612 ( -1.836 0.000 5.431) 5.733 9.612 ( 1.836 0.000 5.431) 5.733 10.507 ( -0.014 0.000 -0.788) 0.788 10.507 ( 0.014 0.000 -0.788) 0.788 ======================= Grid point 56 (16/42) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 4.604 4.604 4.713) 8.038 0.573 ( 3.230 3.230 8.333) 9.503 0.579 ( 3.478 3.478 4.992) 7.008 0.755 ( -1.843 -1.843 2.405) 3.546 0.780 ( -2.243 -2.243 4.534) 5.534 0.817 ( -0.940 -0.940 3.796) 4.022 0.840 ( -1.543 -1.543 4.338) 4.856 0.893 ( -1.949 -1.949 2.501) 3.722 0.947 ( -1.039 -1.039 0.935) 1.742 0.950 ( -2.097 -2.097 2.160) 3.669 0.999 ( 0.500 0.500 3.674) 3.741 1.001 ( 1.665 1.665 2.046) 3.120 1.044 ( -1.009 -1.009 3.103) 3.415 1.065 ( -0.639 -0.639 2.972) 3.106 1.066 ( 1.285 1.285 3.108) 3.601 1.116 ( -0.064 -0.064 3.884) 3.885 1.122 ( -0.552 -0.552 4.792) 4.855 1.142 ( 0.445 0.445 4.017) 4.066 1.149 ( -0.278 -0.278 3.568) 3.589 1.184 ( -0.045 -0.045 4.837) 4.837 1.221 ( 1.454 1.454 3.891) 4.401 1.279 ( 0.034 0.034 4.621) 4.622 1.322 ( -0.194 -0.194 2.950) 2.962 1.325 ( -1.438 -1.438 1.893) 2.778 1.341 ( -1.272 -1.272 0.913) 2.017 1.353 ( 3.240 3.240 8.335) 9.511 1.382 ( -0.284 -0.284 0.919) 1.004 1.433 ( -0.151 -0.151 1.077) 1.098 1.439 ( 1.876 1.876 -0.332) 2.673 1.461 ( 0.237 0.237 1.388) 1.427 1.462 ( -0.084 -0.084 -0.105) 0.158 1.473 ( -0.257 -0.257 0.199) 0.415 1.504 ( -0.788 -0.788 3.908) 4.064 1.513 ( -0.275 -0.275 1.538) 1.586 1.671 ( 0.160 0.160 6.564) 6.568 1.750 ( -1.194 -1.194 7.903) 8.082 1.758 ( -2.451 -2.451 11.355) 11.872 1.856 ( -1.251 -1.251 7.318) 7.529 1.935 ( 1.655 1.655 3.782) 4.448 1.993 ( 1.727 1.727 2.762) 3.687 2.052 ( -0.566 -0.566 0.305) 0.857 2.076 ( -0.914 -0.914 -0.294) 1.325 2.081 ( 1.655 1.655 2.902) 3.728 2.122 ( -0.012 -0.012 0.334) 0.334 2.130 ( 0.988 0.988 -0.040) 1.398 2.150 ( 0.286 0.286 -1.757) 1.803 2.304 ( 1.280 1.280 -2.098) 2.771 2.386 ( -1.205 -1.205 -2.757) 3.241 3.886 ( 0.223 0.223 13.635) 13.638 3.906 ( 0.130 0.130 15.396) 15.397 3.943 ( 0.470 0.470 1.021) 1.218 3.958 ( 0.393 0.393 3.195) 3.243 4.245 ( -0.471 -0.471 12.349) 12.367 4.312 ( -0.126 -0.126 12.330) 12.332 5.149 ( 1.058 1.058 6.329) 6.504 5.217 ( -1.386 -1.386 3.833) 4.305 5.293 ( 7.744 7.744 2.177) 11.166 5.461 ( -0.112 -0.112 2.747) 2.751 5.540 ( -1.874 -1.874 0.338) 2.672 5.552 ( -0.696 -0.696 -2.251) 2.457 5.736 ( -0.255 -0.255 -1.226) 1.278 5.888 ( 4.619 4.619 -2.148) 6.876 5.911 ( -4.674 -4.674 -2.422) 7.040 6.015 ( -0.150 -0.150 -2.127) 2.138 6.020 ( -0.113 -0.113 2.490) 2.495 6.070 ( -0.935 -0.935 6.004) 6.148 7.177 ( -0.618 -0.618 22.872) 22.889 7.196 ( -0.926 -0.926 24.516) 24.551 7.283 ( 0.264 0.264 21.581) 21.584 7.328 ( -0.198 -0.198 22.333) 22.335 7.345 ( -0.923 -0.923 21.807) 21.846 7.375 ( -0.790 -0.790 21.892) 21.921 7.655 ( 1.694 1.694 -0.701) 2.495 7.745 ( -2.743 -2.743 0.414) 3.902 7.818 ( 0.591 0.591 15.389) 15.412 7.831 ( 0.258 0.258 15.732) 15.736 8.075 ( -0.453 -0.453 -2.266) 2.355 8.121 ( -2.064 -2.064 1.693) 3.374 8.146 ( 2.360 2.360 -1.596) 3.699 8.211 ( -0.073 -0.073 -1.897) 1.899 8.258 ( 0.901 0.901 5.323) 5.473 8.276 ( 0.822 0.822 2.632) 2.877 8.342 ( 0.700 0.700 -0.988) 1.399 8.379 ( -0.941 -0.941 -2.345) 2.696 9.109 ( 0.080 0.080 4.190) 4.192 9.111 ( 0.079 0.079 4.112) 4.113 9.592 ( 0.823 0.823 5.351) 5.476 9.634 ( -1.047 -1.047 5.367) 5.568 10.506 ( 0.041 0.041 -0.685) 0.687 10.507 ( 0.039 0.039 -0.801) 0.803 ======================= Grid point 57 (17/42) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 0.000 5.306 4.592) 7.018 0.591 ( -0.000 5.487 4.490) 7.090 0.665 ( -0.000 2.215 4.820) 5.304 0.675 ( 0.000 2.003 3.849) 4.339 0.774 ( 0.000 -1.709 5.191) 5.465 0.791 ( 0.000 -1.707 5.395) 5.658 0.837 ( 0.000 -4.617 4.380) 6.364 0.869 ( -0.000 -1.597 1.576) 2.244 0.930 ( 0.000 -2.459 0.776) 2.579 0.934 ( 0.000 -2.888 1.048) 3.072 1.006 ( 0.000 1.006 2.952) 3.119 1.013 ( 0.000 0.987 2.439) 2.631 1.046 ( 0.000 -0.695 2.050) 2.164 1.046 ( -0.000 -0.923 3.468) 3.588 1.087 ( 0.000 1.083 3.760) 3.912 1.103 ( 0.000 1.710 2.410) 2.955 1.123 ( 0.000 -0.971 5.135) 5.226 1.131 ( 0.000 -0.877 4.436) 4.522 1.174 ( -0.000 -0.730 4.468) 4.528 1.175 ( 0.000 -0.776 4.575) 4.640 1.253 ( 0.000 0.049 3.083) 3.083 1.257 ( 0.000 -0.067 3.470) 3.471 1.304 ( 0.000 -1.494 2.847) 3.215 1.307 ( 0.000 0.048 1.086) 1.087 1.332 ( 0.000 -1.702 2.092) 2.697 1.375 ( 0.000 0.829 1.441) 1.662 1.428 ( -0.000 1.186 3.127) 3.345 1.431 ( 0.000 0.498 2.494) 2.543 1.451 ( 0.000 0.918 6.527) 6.591 1.460 ( 0.000 1.722 2.255) 2.837 1.464 ( -0.000 0.518 0.859) 1.003 1.481 ( 0.000 0.860 1.889) 2.076 1.486 ( -0.000 0.643 0.153) 0.661 1.497 ( 0.000 0.490 0.780) 0.921 1.681 ( -0.000 0.490 8.221) 8.236 1.691 ( 0.000 1.137 9.170) 9.240 1.778 ( 0.000 -4.309 8.344) 9.391 1.832 ( -0.000 -3.663 8.701) 9.441 1.967 ( 0.000 3.076 2.483) 3.953 1.988 ( -0.000 1.919 2.771) 3.371 2.056 ( 0.000 -1.128 0.164) 1.140 2.063 ( 0.000 -0.742 -0.270) 0.789 2.110 ( 0.000 1.292 1.786) 2.204 2.113 ( -0.000 0.916 1.392) 1.666 2.146 ( -0.000 0.294 -1.117) 1.155 2.147 ( 0.000 0.100 -0.849) 0.855 2.323 ( -0.000 -1.264 -2.785) 3.058 2.368 ( 0.000 0.802 -2.278) 2.415 3.895 ( 0.000 -0.509 12.594) 12.604 3.899 ( -0.000 -0.764 13.167) 13.189 3.955 ( 0.000 1.244 3.370) 3.592 3.959 ( 0.000 0.968 3.960) 4.076 4.240 ( 0.000 -1.663 12.975) 13.082 4.310 ( 0.000 1.259 11.908) 11.975 5.178 ( 0.000 -0.707 4.985) 5.035 5.185 ( -0.000 -0.876 5.491) 5.560 5.432 ( 0.000 4.504 0.451) 4.527 5.439 ( -0.000 4.056 0.573) 4.096 5.509 ( -0.000 1.310 1.102) 1.712 5.510 ( 0.000 1.257 0.795) 1.487 5.781 ( 0.000 -5.412 -2.168) 5.830 5.832 ( 0.000 -5.312 -2.285) 5.782 5.951 ( 0.000 3.628 -1.902) 4.096 5.977 ( 0.000 2.660 -1.167) 2.904 6.046 ( -0.000 -1.476 3.562) 3.855 6.048 ( 0.000 -1.307 2.874) 3.157 7.176 ( 0.000 1.694 24.179) 24.239 7.179 ( -0.000 1.702 24.238) 24.298 7.294 ( 0.000 -0.645 21.981) 21.991 7.309 ( -0.000 -0.326 21.788) 21.791 7.345 ( 0.000 -3.229 21.689) 21.928 7.365 ( 0.000 -1.887 22.533) 22.612 7.694 ( 0.000 -0.658 -0.301) 0.724 7.696 ( -0.000 -0.789 -0.380) 0.876 7.828 ( -0.000 0.896 15.730) 15.756 7.829 ( 0.000 0.853 15.610) 15.633 8.072 ( 0.000 -0.855 -2.443) 2.588 8.097 ( 0.000 -1.290 1.956) 2.343 8.177 ( 0.000 1.403 -1.248) 1.878 8.205 ( 0.000 0.795 -1.780) 1.949 8.268 ( 0.000 0.627 5.941) 5.974 8.284 ( 0.000 0.959 1.886) 2.116 8.358 ( 0.000 -0.404 -2.159) 2.196 8.360 ( -0.000 -0.438 -2.116) 2.161 9.111 ( 0.000 0.031 4.212) 4.212 9.111 ( -0.000 0.018 4.198) 4.198 9.612 ( -0.000 -0.057 4.562) 4.563 9.612 ( 0.000 -0.002 6.295) 6.295 10.507 ( -0.037 0.002 -0.805) 0.806 10.507 ( 0.037 0.003 -0.800) 0.801 ======================= Grid point 64 (18/42) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 0.000 7.709) 7.709 0.683 ( -0.000 -0.000 -0.989) 0.989 0.683 ( 0.000 0.000 -0.989) 0.989 0.697 ( -0.000 -0.000 7.460) 7.460 0.751 ( 0.000 0.000 6.709) 6.709 0.751 ( 0.000 0.000 6.709) 6.709 0.755 ( -0.000 -0.000 6.367) 6.367 0.856 ( -0.000 -0.000 1.442) 1.442 0.903 ( 0.000 0.000 0.504) 0.504 0.903 ( 0.000 0.000 0.504) 0.504 1.013 ( -0.000 -0.000 4.969) 4.969 1.019 ( 0.000 0.000 3.181) 3.181 1.039 ( 0.000 0.000 2.008) 2.008 1.039 ( 0.000 0.000 2.008) 2.008 1.109 ( 0.000 0.000 4.403) 4.403 1.109 ( 0.000 0.000 4.403) 4.403 1.118 ( -0.000 -0.000 2.554) 2.554 1.133 ( 0.000 0.000 1.700) 1.700 1.157 ( 0.000 0.000 5.010) 5.010 1.157 ( 0.000 0.000 5.010) 5.010 1.262 ( 0.000 0.000 5.802) 5.802 1.262 ( 0.000 0.000 5.802) 5.802 1.277 ( 0.000 0.000 2.489) 2.489 1.304 ( 0.000 0.000 -0.304) 0.304 1.307 ( 0.000 0.000 0.875) 0.875 1.384 ( 0.000 0.000 0.783) 0.783 1.445 ( 0.000 0.000 -0.052) 0.052 1.445 ( 0.000 0.000 -0.052) 0.052 1.452 ( 0.000 0.000 1.478) 1.478 1.463 ( 0.000 0.000 7.441) 7.441 1.476 ( 0.000 0.000 1.615) 1.615 1.487 ( 0.000 0.000 5.107) 5.107 1.507 ( 0.000 0.000 -0.958) 0.958 1.507 ( 0.000 0.000 -0.958) 0.958 1.706 ( -0.000 -0.000 7.585) 7.585 1.711 ( 0.000 0.000 11.479) 11.479 1.711 ( 0.000 0.000 11.479) 11.479 1.781 ( 0.000 0.000 8.758) 8.758 2.012 ( 0.000 0.000 1.454) 1.454 2.014 ( 0.000 0.000 0.355) 0.355 2.039 ( 0.000 0.000 0.540) 0.540 2.039 ( 0.000 0.000 0.540) 0.540 2.128 ( 0.000 0.000 1.930) 1.930 2.128 ( 0.000 0.000 1.930) 1.930 2.145 ( 0.000 0.000 -0.682) 0.682 2.147 ( 0.000 0.000 -1.194) 1.194 2.311 ( 0.000 0.000 -3.048) 3.048 2.376 ( 0.000 0.000 -2.186) 2.186 3.891 ( 0.000 0.000 11.849) 11.849 3.891 ( 0.000 0.000 11.849) 11.849 3.968 ( 0.000 0.000 4.756) 4.756 3.968 ( 0.000 0.000 4.756) 4.756 4.224 ( 0.000 0.000 13.200) 13.200 4.321 ( 0.000 0.000 11.707) 11.707 5.173 ( 0.000 0.000 5.449) 5.449 5.177 ( 0.000 0.000 6.094) 6.094 5.468 ( 0.000 0.000 2.223) 2.223 5.468 ( 0.000 0.000 2.223) 2.223 5.551 ( 0.000 0.000 -1.933) 1.933 5.551 ( 0.000 0.000 -1.933) 1.933 5.712 ( 0.000 0.000 -1.116) 1.116 5.763 ( 0.000 0.000 -2.027) 2.027 5.999 ( 0.000 0.000 -2.197) 2.197 6.017 ( -0.000 -0.000 3.353) 3.353 6.017 ( 0.000 0.000 3.353) 3.353 6.019 ( 0.000 0.000 -2.361) 2.361 7.203 ( 0.000 0.000 25.222) 25.222 7.203 ( 0.000 0.000 25.222) 25.222 7.278 ( 0.000 0.000 21.952) 21.952 7.295 ( 0.000 0.000 21.336) 21.336 7.311 ( 0.000 0.000 21.584) 21.584 7.348 ( 0.000 0.000 23.163) 23.163 7.688 ( 0.000 0.000 -0.508) 0.508 7.688 ( 0.000 0.000 -0.508) 0.508 7.838 ( 0.000 0.000 15.516) 15.516 7.838 ( 0.000 0.000 15.516) 15.516 8.064 ( 0.000 0.000 -2.974) 2.974 8.079 ( 0.000 0.000 2.210) 2.210 8.196 ( 0.000 0.000 -0.727) 0.727 8.212 ( 0.000 0.000 -1.574) 1.574 8.276 ( 0.000 0.000 6.096) 6.096 8.294 ( 0.000 0.000 1.336) 1.336 8.354 ( 0.000 0.000 -2.509) 2.509 8.354 ( 0.000 0.000 -2.509) 2.509 9.111 ( 0.000 0.000 4.299) 4.299 9.111 ( 0.000 0.000 4.299) 4.299 9.611 ( 0.000 0.000 4.212) 4.212 9.612 ( 0.000 0.000 6.637) 6.637 10.507 ( 0.000 0.000 -0.817) 0.817 10.507 ( 0.000 0.000 -0.817) 0.817 ======================= Grid point 75 (19/42) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 0.000 0.000 4.904) 4.904 0.679 ( 0.000 0.000 6.076) 6.076 0.679 ( 0.000 0.000 6.076) 6.076 0.821 ( 0.000 0.000 -0.950) 0.950 0.888 ( 0.000 0.000 2.043) 2.043 0.920 ( 0.000 0.000 1.221) 1.221 0.920 ( 0.000 0.000 1.221) 1.221 0.959 ( 0.000 0.000 1.721) 1.721 0.959 ( -0.000 -0.000 1.721) 1.721 1.027 ( -0.000 0.000 4.252) 4.252 1.053 ( 0.000 0.000 1.806) 1.806 1.053 ( -0.000 0.000 1.806) 1.806 1.085 ( 0.000 0.000 1.562) 1.562 1.108 ( 0.000 0.000 2.369) 2.369 1.123 ( 0.000 0.000 -0.683) 0.683 1.123 ( 0.000 0.000 -0.683) 0.683 1.212 ( 0.000 -0.000 -0.490) 0.490 1.230 ( 0.000 -0.000 0.697) 0.697 1.253 ( 0.000 -0.000 5.275) 5.275 1.253 ( 0.000 0.000 5.275) 5.275 1.261 ( 0.000 0.000 10.362) 10.362 1.325 ( 0.000 0.000 -0.286) 0.286 1.332 ( 0.000 0.000 -0.468) 0.468 1.384 ( -0.000 0.000 1.187) 1.187 1.386 ( 0.000 0.000 2.930) 2.930 1.400 ( 0.000 0.000 0.894) 0.894 1.400 ( 0.000 0.000 0.894) 0.894 1.456 ( 0.000 0.000 3.738) 3.738 1.474 ( 0.000 0.000 1.740) 1.740 1.475 ( 0.000 0.000 2.088) 2.088 1.475 ( 0.000 0.000 2.088) 2.088 1.488 ( -0.000 0.000 1.032) 1.032 1.582 ( 0.000 0.000 2.790) 2.790 1.582 ( 0.000 -0.000 2.790) 2.790 1.842 ( -0.000 0.000 12.221) 12.221 1.887 ( 0.000 0.000 1.640) 1.640 2.017 ( 0.000 0.000 -3.936) 3.936 2.021 ( 0.000 0.000 3.761) 3.761 2.024 ( -0.000 0.000 8.474) 8.474 2.024 ( 0.000 0.000 8.474) 8.474 2.059 ( 0.000 -0.000 8.049) 8.049 2.101 ( 0.000 -0.000 1.929) 1.929 2.101 ( 0.000 0.000 1.929) 1.929 2.160 ( 0.000 0.000 2.753) 2.753 2.160 ( -0.000 0.000 2.753) 2.753 2.171 ( -0.000 0.000 5.723) 5.723 2.240 ( -0.000 0.000 -0.916) 0.916 2.342 ( 0.000 0.000 -3.901) 3.901 3.940 ( 0.000 0.000 -0.227) 0.227 3.940 ( -0.000 -0.000 -0.227) 0.227 4.202 ( 0.000 0.000 13.534) 13.534 4.202 ( 0.000 0.000 13.534) 13.534 4.468 ( -0.000 -0.000 10.687) 10.687 4.569 ( -0.000 -0.000 10.344) 10.344 5.281 ( 0.000 0.000 1.212) 1.212 5.288 ( 0.000 0.000 8.883) 8.883 5.288 ( -0.000 -0.000 8.883) 8.883 5.534 ( -0.000 0.000 6.190) 6.190 5.581 ( 0.000 0.000 -1.950) 1.950 5.582 ( -0.000 -0.000 1.497) 1.497 5.747 ( 0.000 0.000 1.348) 1.348 5.747 ( 0.000 0.000 1.348) 1.348 6.003 ( 0.000 0.000 0.131) 0.131 6.003 ( 0.000 0.000 0.131) 0.131 6.030 ( -0.000 -0.000 0.985) 0.985 6.245 ( -0.000 -0.000 6.769) 6.769 7.574 ( 0.000 0.000 11.187) 11.187 7.579 ( 0.000 0.000 -0.443) 0.443 7.639 ( -0.000 -0.000 12.921) 12.921 7.639 ( -0.000 0.000 12.921) 12.921 7.694 ( 0.000 0.000 11.983) 11.983 7.694 ( -0.000 -0.000 11.983) 11.983 7.797 ( 0.000 0.000 19.436) 19.436 7.858 ( -0.000 -0.000 7.009) 7.009 7.998 ( 0.000 0.000 2.800) 2.800 8.103 ( 0.000 0.000 7.650) 7.650 8.104 ( 0.000 0.000 4.525) 4.525 8.104 ( 0.000 0.000 4.525) 4.525 8.190 ( -0.000 0.000 0.814) 0.814 8.190 ( -0.000 -0.000 0.814) 0.814 8.282 ( 0.000 0.000 6.590) 6.590 8.379 ( 0.000 0.000 2.213) 2.213 8.409 ( -0.000 -0.000 8.071) 8.071 8.445 ( -0.000 -0.000 7.795) 7.795 9.178 ( 0.000 0.000 2.737) 2.737 9.178 ( 0.000 0.000 2.737) 2.737 9.677 ( 0.000 0.000 4.707) 4.707 9.756 ( -0.000 -0.000 4.127) 4.127 10.506 ( 0.000 0.000 0.500) 0.500 10.506 ( 0.000 0.000 0.500) 0.500 ======================= Grid point 76 (20/42) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 3.800 0.000 4.358) 5.783 0.664 ( -1.436 0.000 5.270) 5.462 0.705 ( 2.426 0.000 5.388) 5.909 0.796 ( -2.479 0.000 1.331) 2.814 0.889 ( 0.704 0.000 1.981) 2.102 0.909 ( -1.575 0.000 3.057) 3.439 0.923 ( -0.213 0.000 2.955) 2.963 0.937 ( -0.931 0.000 1.447) 1.720 0.977 ( 0.911 0.000 -0.201) 0.933 1.018 ( -1.612 0.000 2.111) 2.656 1.033 ( -1.271 0.000 2.742) 3.022 1.038 ( -1.137 0.000 1.236) 1.680 1.088 ( 0.577 0.000 0.969) 1.128 1.095 ( -0.538 0.000 1.056) 1.185 1.120 ( -0.334 0.000 1.117) 1.166 1.130 ( -0.061 0.000 0.312) 0.318 1.214 ( -0.852 0.000 2.194) 2.354 1.215 ( -0.027 0.000 0.870) 0.870 1.245 ( -0.197 0.000 2.934) 2.940 1.252 ( 0.380 0.000 3.099) 3.122 1.272 ( 0.681 0.000 8.136) 8.165 1.329 ( -0.748 0.000 1.101) 1.331 1.349 ( 1.297 0.000 1.518) 1.997 1.366 ( -0.762 0.000 1.306) 1.512 1.372 ( 0.207 0.000 2.112) 2.122 1.424 ( 0.969 0.000 -0.138) 0.979 1.430 ( 2.189 0.000 1.818) 2.845 1.451 ( -1.900 0.000 2.809) 3.391 1.459 ( -0.791 0.000 0.844) 1.157 1.476 ( 0.165 0.000 2.125) 2.131 1.493 ( 0.117 0.000 1.612) 1.616 1.502 ( 3.538 0.000 4.036) 5.367 1.562 ( -1.863 0.000 2.179) 2.866 1.587 ( 0.199 0.000 2.987) 2.993 1.857 ( 1.334 0.000 11.890) 11.965 1.885 ( -0.244 0.000 3.143) 3.152 1.978 ( -1.513 0.000 4.971) 5.196 2.007 ( -1.685 0.000 8.995) 9.152 2.022 ( 0.617 0.000 -2.292) 2.373 2.056 ( -0.657 0.000 4.956) 5.000 2.076 ( 2.289 0.000 7.473) 7.816 2.095 ( -0.226 0.000 3.779) 3.786 2.110 ( 1.167 0.000 0.956) 1.508 2.150 ( -0.586 0.000 2.694) 2.757 2.160 ( 0.093 0.000 2.812) 2.814 2.177 ( -0.013 0.000 4.626) 4.626 2.256 ( 1.641 0.000 -1.469) 2.202 2.328 ( -1.508 0.000 -3.536) 3.844 3.940 ( 0.021 0.000 -0.269) 0.270 3.940 ( 0.021 0.000 -0.268) 0.269 4.207 ( 0.392 0.000 13.402) 13.407 4.207 ( 0.393 0.000 13.470) 13.475 4.481 ( 1.395 0.000 10.680) 10.770 4.553 ( -1.699 0.000 10.499) 10.636 5.288 ( 0.630 0.000 2.617) 2.692 5.291 ( 0.335 0.000 7.937) 7.944 5.335 ( 4.839 0.000 7.251) 8.717 5.536 ( -4.403 0.000 0.444) 4.425 5.542 ( 0.836 0.000 5.710) 5.771 5.576 ( -0.641 0.000 2.263) 2.352 5.777 ( 3.231 0.000 0.819) 3.333 5.790 ( 3.899 0.000 -0.187) 3.903 5.952 ( -3.676 0.000 -0.776) 3.757 5.963 ( -4.199 0.000 0.034) 4.200 6.082 ( 3.722 0.000 2.342) 4.397 6.219 ( -2.777 0.000 6.053) 6.660 7.564 ( -0.620 0.000 12.619) 12.634 7.584 ( 0.287 0.000 1.781) 1.804 7.616 ( -1.916 0.000 13.321) 13.458 7.631 ( -0.812 0.000 10.164) 10.196 7.687 ( -0.344 0.000 11.666) 11.671 7.691 ( -0.326 0.000 10.973) 10.978 7.816 ( 1.544 0.000 17.346) 17.415 7.853 ( -0.497 0.000 10.024) 10.036 8.009 ( 1.217 0.000 3.480) 3.686 8.074 ( -1.871 0.000 5.741) 6.038 8.122 ( 1.592 0.000 3.799) 4.119 8.125 ( 1.000 0.000 6.069) 6.150 8.176 ( -1.032 0.000 2.327) 2.545 8.185 ( -0.555 0.000 0.808) 0.980 8.306 ( 2.189 0.000 5.160) 5.605 8.373 ( -0.896 0.000 2.735) 2.878 8.411 ( 0.277 0.000 7.750) 7.755 8.437 ( -0.766 0.000 7.564) 7.602 9.180 ( 0.200 0.000 2.785) 2.792 9.180 ( 0.200 0.000 2.788) 2.795 9.688 ( 1.120 0.000 4.622) 4.756 9.743 ( -1.319 0.000 4.217) 4.418 10.506 ( 0.022 0.000 0.506) 0.506 10.506 ( 0.022 0.000 0.506) 0.506 ======================= Grid point 77 (21/42) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -2.777 0.000 4.069) 4.926 0.627 ( 2.777 0.000 4.069) 4.926 0.749 ( -1.938 0.000 4.058) 4.497 0.749 ( 1.938 0.000 4.058) 4.497 0.891 ( -0.000 0.000 3.657) 3.657 0.891 ( 0.000 0.000 3.657) 3.657 0.929 ( -0.352 0.000 1.976) 2.007 0.929 ( 0.352 0.000 1.976) 2.007 0.987 ( -0.996 0.000 0.458) 1.096 0.987 ( 0.996 0.000 0.458) 1.096 1.023 ( -0.059 0.000 1.745) 1.746 1.023 ( 0.059 0.000 1.745) 1.746 1.100 ( -0.074 0.000 0.990) 0.993 1.100 ( 0.074 0.000 0.990) 0.993 1.116 ( -0.539 0.000 0.725) 0.903 1.116 ( 0.539 0.000 0.725) 0.903 1.211 ( -0.135 0.000 1.906) 1.911 1.211 ( 0.135 0.000 1.906) 1.911 1.251 ( -0.382 0.000 1.783) 1.823 1.251 ( 0.382 0.000 1.783) 1.823 1.297 ( -2.037 0.000 5.353) 5.727 1.297 ( 2.037 0.000 5.353) 5.727 1.357 ( -0.020 0.000 2.090) 2.090 1.357 ( 0.020 0.000 2.090) 2.090 1.407 ( -2.477 0.000 1.490) 2.891 1.407 ( 2.477 0.000 1.490) 2.891 1.439 ( -0.159 0.000 1.005) 1.018 1.439 ( 0.159 0.000 1.005) 1.018 1.475 ( -0.297 0.000 2.227) 2.246 1.475 ( 0.297 0.000 2.227) 2.246 1.504 ( -1.839 0.000 1.135) 2.161 1.504 ( 1.839 0.000 1.135) 2.161 1.574 ( -1.923 0.000 3.465) 3.963 1.574 ( 1.923 0.000 3.465) 3.963 1.877 ( -0.315 0.000 8.161) 8.167 1.877 ( 0.315 0.000 8.161) 8.167 1.976 ( -0.599 0.000 6.925) 6.951 1.976 ( 0.599 0.000 6.925) 6.951 2.038 ( -1.073 0.000 0.645) 1.252 2.038 ( 1.073 0.000 0.645) 1.252 2.094 ( -0.052 0.000 5.426) 5.426 2.094 ( 0.052 0.000 5.426) 5.426 2.137 ( -0.347 0.000 2.993) 3.013 2.137 ( 0.347 0.000 2.993) 3.013 2.167 ( -0.401 0.000 3.013) 3.040 2.167 ( 0.401 0.000 3.013) 3.040 2.292 ( -1.444 0.000 -2.570) 2.948 2.292 ( 1.444 0.000 -2.570) 2.948 3.940 ( -0.000 0.000 -0.307) 0.307 3.940 ( 0.000 0.000 -0.307) 0.307 4.211 ( -0.000 0.000 13.339) 13.339 4.211 ( 0.000 0.000 13.339) 13.339 4.515 ( -1.361 0.000 10.656) 10.742 4.515 ( 1.361 0.000 10.656) 10.742 5.295 ( -0.002 0.000 5.426) 5.426 5.295 ( 0.002 0.000 5.426) 5.426 5.439 ( -6.060 0.000 3.988) 7.254 5.439 ( 6.060 0.000 3.988) 7.254 5.560 ( -0.983 0.000 4.124) 4.240 5.560 ( 0.983 0.000 4.124) 4.240 5.845 ( -0.269 0.000 -0.358) 0.448 5.845 ( 0.269 0.000 -0.358) 0.448 5.892 ( -0.025 0.000 -0.680) 0.680 5.892 ( 0.025 0.000 -0.680) 0.680 6.154 ( -4.101 0.000 4.295) 5.939 6.154 ( 4.101 0.000 4.295) 5.939 7.568 ( -1.082 0.000 13.213) 13.257 7.568 ( 1.082 0.000 13.213) 13.257 7.613 ( -0.929 0.000 5.927) 6.000 7.613 ( 0.929 0.000 5.927) 6.000 7.686 ( -0.012 0.000 10.934) 10.934 7.686 ( 0.012 0.000 10.934) 10.934 7.840 ( -0.817 0.000 14.217) 14.240 7.840 ( 0.817 0.000 14.217) 14.240 8.039 ( -1.921 0.000 4.847) 5.214 8.039 ( 1.921 0.000 4.847) 5.214 8.138 ( -0.014 0.000 5.135) 5.135 8.138 ( 0.014 0.000 5.135) 5.135 8.171 ( -0.203 0.000 1.463) 1.477 8.171 ( 0.203 0.000 1.463) 1.477 8.346 ( -2.017 0.000 3.902) 4.392 8.346 ( 2.017 0.000 3.902) 4.392 8.421 ( -0.703 0.000 7.296) 7.330 8.421 ( 0.703 0.000 7.296) 7.330 9.182 ( -0.000 0.000 2.835) 2.835 9.182 ( 0.000 0.000 2.835) 2.835 9.714 ( -1.124 0.000 4.421) 4.562 9.714 ( 1.124 0.000 4.421) 4.562 10.506 ( -0.001 0.000 0.512) 0.512 10.506 ( 0.001 0.000 0.512) 0.512 ======================= Grid point 81 (22/42) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 3.234 3.234 3.185) 5.573 0.667 ( -0.322 -0.322 3.533) 3.563 0.718 ( 1.930 1.930 4.914) 5.621 0.803 ( -0.235 -0.235 1.703) 1.735 0.867 ( -0.443 -0.443 2.418) 2.498 0.892 ( -1.014 -1.014 4.507) 4.729 0.927 ( -0.450 -0.450 3.471) 3.529 0.941 ( -1.582 -1.582 2.497) 3.352 0.949 ( -1.144 -1.144 -0.387) 1.664 0.978 ( -2.891 -2.891 1.057) 4.223 1.045 ( 1.243 1.243 2.611) 3.147 1.064 ( 0.360 0.360 1.630) 1.708 1.080 ( 0.166 0.166 1.751) 1.767 1.097 ( 0.951 0.951 0.185) 1.358 1.115 ( -0.415 -0.415 2.112) 2.192 1.140 ( 0.217 0.217 -0.027) 0.308 1.200 ( -0.977 -0.977 1.347) 1.929 1.201 ( -0.988 -0.988 2.107) 2.528 1.254 ( 1.154 1.154 2.328) 2.843 1.264 ( 0.663 0.663 6.731) 6.796 1.278 ( 0.348 0.348 3.927) 3.957 1.317 ( -0.771 -0.771 1.834) 2.134 1.340 ( -0.242 -0.242 1.010) 1.066 1.372 ( 0.092 0.092 2.402) 2.406 1.391 ( -0.296 -0.296 2.576) 2.610 1.407 ( 0.694 0.694 1.029) 1.422 1.426 ( -1.121 -1.121 0.662) 1.718 1.448 ( -0.780 -0.780 0.634) 1.273 1.458 ( 1.227 1.227 1.774) 2.482 1.478 ( 0.076 0.076 1.452) 1.456 1.497 ( 0.267 0.267 1.934) 1.970 1.531 ( 2.411 2.411 4.017) 5.269 1.547 ( -1.779 -1.779 1.600) 2.982 1.583 ( -0.174 -0.174 2.998) 3.008 1.865 ( 0.534 0.534 10.480) 10.507 1.886 ( 0.424 0.424 4.620) 4.659 1.978 ( -0.046 -0.046 4.537) 4.537 1.994 ( -1.536 -1.536 10.684) 10.903 2.033 ( 0.773 0.773 -1.574) 1.916 2.048 ( 0.048 0.048 5.634) 5.634 2.085 ( 0.034 0.034 5.733) 5.733 2.098 ( -0.327 -0.327 4.664) 4.687 2.111 ( 0.894 0.894 0.555) 1.381 2.153 ( -0.281 -0.281 1.923) 1.964 2.157 ( 0.675 0.675 3.074) 3.219 2.184 ( 0.214 0.214 4.190) 4.201 2.259 ( 0.401 0.401 -1.851) 1.936 2.320 ( -0.717 -0.717 -3.383) 3.531 3.939 ( -0.003 -0.003 -0.213) 0.214 3.940 ( -0.003 -0.003 -0.299) 0.299 4.212 ( 0.424 0.424 13.315) 13.328 4.212 ( 0.427 0.427 13.318) 13.331 4.485 ( 0.403 0.403 10.899) 10.914 4.546 ( -0.692 -0.692 10.388) 10.434 5.290 ( 0.446 0.446 5.761) 5.796 5.304 ( 0.697 0.697 6.203) 6.281 5.374 ( 4.168 4.168 5.100) 7.795 5.517 ( -1.680 -1.680 1.148) 2.639 5.560 ( 0.845 0.845 4.466) 4.623 5.572 ( -0.305 -0.305 2.913) 2.945 5.742 ( -0.226 -0.226 1.580) 1.611 5.857 ( 4.370 4.370 -0.822) 6.234 5.884 ( -4.636 -4.636 -0.484) 6.575 5.993 ( -0.453 -0.453 -0.399) 0.755 6.078 ( 0.931 0.931 2.887) 3.174 6.192 ( -2.847 -2.847 5.430) 6.760 7.567 ( 0.414 0.414 12.753) 12.767 7.587 ( 0.107 0.107 4.373) 4.376 7.615 ( 0.027 0.027 10.191) 10.191 7.634 ( -0.040 -0.040 10.176) 10.176 7.675 ( -0.790 -0.790 11.373) 11.428 7.696 ( 0.283 0.283 11.799) 11.806 7.799 ( -1.155 -1.155 15.527) 15.613 7.828 ( -2.243 -2.243 11.358) 11.792 8.028 ( 1.718 1.718 4.706) 5.296 8.084 ( -0.109 -0.109 6.064) 6.066 8.100 ( -0.190 -0.190 5.268) 5.275 8.154 ( -1.333 -1.333 2.847) 3.414 8.158 ( 1.914 1.914 3.618) 4.518 8.196 ( 0.240 0.240 1.062) 1.115 8.319 ( 1.357 1.357 4.649) 5.030 8.369 ( -0.616 -0.616 2.751) 2.886 8.408 ( -0.099 -0.099 7.789) 7.791 8.431 ( -0.653 -0.653 7.407) 7.464 9.182 ( 0.204 0.204 2.887) 2.901 9.182 ( 0.203 0.203 2.838) 2.852 9.692 ( 0.408 0.408 4.287) 4.326 9.737 ( -0.580 -0.580 4.514) 4.588 10.506 ( 0.011 0.011 0.514) 0.514 10.506 ( 0.010 0.010 0.512) 0.512 ======================= Grid point 82 (23/42) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 0.000 1.917 1.723) 2.578 0.652 ( 0.000 1.521 2.168) 2.648 0.757 ( 0.000 2.019 3.261) 3.836 0.779 ( -0.000 1.678 4.088) 4.419 0.877 ( 0.000 -0.727 1.296) 1.486 0.885 ( -0.000 -1.352 5.229) 5.401 0.907 ( 0.000 -1.870 3.775) 4.213 0.914 ( 0.000 -0.429 2.535) 2.571 0.945 ( 0.000 -2.672 1.280) 2.962 0.946 ( -0.000 -3.731 1.099) 3.890 1.053 ( 0.000 2.215 2.139) 3.079 1.065 ( 0.000 1.856 2.155) 2.844 1.090 ( 0.000 0.627 2.169) 2.257 1.102 ( 0.000 0.233 1.796) 1.811 1.122 ( 0.000 0.635 -0.086) 0.641 1.134 ( -0.000 0.833 0.546) 0.996 1.190 ( 0.000 -1.404 1.501) 2.055 1.192 ( 0.000 -1.455 1.918) 2.408 1.266 ( -0.000 0.559 4.307) 4.343 1.271 ( 0.000 1.332 2.840) 3.137 1.288 ( 0.000 -0.070 4.129) 4.130 1.310 ( 0.000 1.338 3.756) 3.988 1.324 ( 0.000 -1.319 1.328) 1.871 1.373 ( 0.000 -0.680 3.209) 3.280 1.391 ( 0.000 -1.769 3.038) 3.516 1.407 ( 0.000 -1.570 1.414) 2.113 1.424 ( 0.000 1.153 -0.039) 1.153 1.439 ( 0.000 -0.168 -0.806) 0.823 1.474 ( 0.000 0.456 2.307) 2.351 1.492 ( -0.000 0.496 0.888) 1.017 1.502 ( -0.000 -0.365 1.250) 1.302 1.504 ( 0.000 0.385 1.603) 1.649 1.570 ( -0.000 -0.332 3.225) 3.242 1.574 ( 0.000 -0.034 3.323) 3.323 1.868 ( 0.000 -0.332 7.164) 7.171 1.900 ( 0.000 1.924 7.790) 8.024 1.961 ( 0.000 -0.504 9.908) 9.921 1.987 ( 0.000 -0.718 6.586) 6.625 2.046 ( -0.000 0.789 0.824) 1.141 2.046 ( 0.000 0.865 2.226) 2.388 2.083 ( 0.000 -1.165 5.867) 5.981 2.091 ( 0.000 -0.197 5.533) 5.537 2.125 ( 0.000 0.590 0.786) 0.983 2.149 ( 0.000 -0.546 1.158) 1.281 2.174 ( 0.000 1.170 4.143) 4.305 2.177 ( -0.000 0.570 3.075) 3.127 2.265 ( 0.000 -1.601 -2.264) 2.773 2.311 ( 0.000 0.723 -3.146) 3.228 3.940 ( 0.000 -0.018 -0.224) 0.225 3.940 ( 0.000 -0.036 -0.264) 0.266 4.216 ( 0.000 0.482 13.227) 13.236 4.217 ( 0.000 0.442 13.172) 13.180 4.491 ( 0.000 -1.084 11.244) 11.296 4.537 ( 0.000 0.794 10.145) 10.176 5.296 ( 0.000 0.402 6.415) 6.427 5.311 ( 0.000 0.949 6.539) 6.607 5.459 ( 0.000 2.054 2.177) 2.993 5.462 ( -0.000 1.869 1.513) 2.404 5.565 ( 0.000 0.905 4.337) 4.430 5.569 ( 0.000 0.906 4.602) 4.690 5.770 ( 0.000 -3.819 0.844) 3.912 5.813 ( -0.000 -4.536 0.208) 4.541 5.923 ( 0.000 4.095 -0.837) 4.180 5.954 ( 0.000 3.000 -0.774) 3.099 6.127 ( 0.000 -2.476 3.991) 4.697 6.130 ( -0.000 -2.517 4.046) 4.765 7.578 ( 0.000 1.169 11.081) 11.143 7.582 ( -0.000 1.072 10.345) 10.400 7.618 ( 0.000 0.725 7.034) 7.071 7.630 ( 0.000 1.661 8.972) 9.124 7.664 ( 0.000 -1.075 11.260) 11.311 7.703 ( 0.000 0.794 11.864) 11.891 7.790 ( 0.000 -4.109 13.201) 13.826 7.800 ( 0.000 -3.958 13.773) 14.331 8.059 ( -0.000 1.713 5.820) 6.067 8.062 ( 0.000 1.824 5.605) 5.894 8.109 ( 0.000 -1.338 5.945) 6.094 8.139 ( 0.000 -1.499 3.261) 3.589 8.184 ( 0.000 2.141 2.763) 3.495 8.191 ( 0.000 0.836 1.149) 1.421 8.347 ( -0.000 0.164 3.742) 3.746 8.348 ( 0.000 0.149 3.611) 3.614 8.410 ( 0.000 -0.872 7.335) 7.386 8.421 ( 0.000 -0.208 7.341) 7.344 9.185 ( 0.000 0.213 2.934) 2.942 9.185 ( 0.000 0.202 2.941) 2.948 9.697 ( 0.000 -0.787 3.715) 3.797 9.730 ( 0.000 0.641 5.047) 5.087 10.506 ( -0.012 -0.001 0.520) 0.520 10.506 ( 0.012 -0.001 0.520) 0.520 ======================= Grid point 89 (24/42) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.000 0.000 -0.525) 0.525 0.667 ( 0.000 0.000 -0.525) 0.525 0.792 ( 0.000 0.000 2.195) 2.195 0.793 ( 0.000 0.000 3.220) 3.220 0.872 ( -0.000 -0.000 0.906) 0.906 0.873 ( -0.000 -0.000 5.495) 5.495 0.887 ( 0.000 0.000 4.421) 4.421 0.887 ( -0.000 -0.000 4.421) 4.421 0.915 ( -0.000 -0.000 2.386) 2.386 0.915 ( 0.000 0.000 2.386) 2.386 1.075 ( 0.000 0.000 2.070) 2.070 1.075 ( 0.000 0.000 2.070) 2.070 1.106 ( 0.000 0.000 3.166) 3.166 1.106 ( 0.000 0.000 3.890) 3.890 1.133 ( 0.000 0.000 -1.021) 1.021 1.144 ( 0.000 0.000 0.595) 0.595 1.174 ( 0.000 0.000 1.319) 1.319 1.174 ( 0.000 0.000 1.319) 1.319 1.270 ( 0.000 0.000 5.879) 5.879 1.270 ( 0.000 0.000 5.879) 5.879 1.312 ( 0.000 0.000 0.922) 0.922 1.313 ( 0.000 0.000 1.191) 1.191 1.329 ( 0.000 0.000 3.229) 3.229 1.360 ( 0.000 0.000 4.044) 4.044 1.360 ( 0.000 0.000 4.044) 4.044 1.386 ( 0.000 0.000 -0.029) 0.029 1.440 ( 0.000 0.000 -1.078) 1.078 1.440 ( 0.000 0.000 -1.078) 1.078 1.479 ( 0.000 0.000 1.511) 1.511 1.497 ( 0.000 0.000 1.171) 1.171 1.497 ( 0.000 0.000 1.171) 1.171 1.507 ( 0.000 0.000 1.797) 1.797 1.566 ( 0.000 0.000 2.791) 2.791 1.574 ( 0.000 0.000 3.291) 3.291 1.865 ( 0.000 0.000 6.489) 6.489 1.937 ( -0.000 -0.000 3.915) 3.915 1.957 ( 0.000 0.000 11.441) 11.441 1.957 ( 0.000 0.000 11.441) 11.441 2.058 ( 0.000 0.000 1.321) 1.321 2.058 ( 0.000 0.000 1.321) 1.321 2.074 ( 0.000 0.000 6.532) 6.532 2.086 ( 0.000 0.000 6.196) 6.196 2.133 ( 0.000 0.000 -0.396) 0.396 2.143 ( 0.000 0.000 0.286) 0.286 2.185 ( 0.000 0.000 3.827) 3.827 2.185 ( 0.000 0.000 3.827) 3.827 2.246 ( 0.000 0.000 -2.672) 2.672 2.317 ( 0.000 0.000 -3.404) 3.404 3.939 ( 0.000 0.000 -0.182) 0.182 3.939 ( 0.000 0.000 -0.182) 0.182 4.222 ( 0.000 0.000 13.065) 13.065 4.222 ( 0.000 0.000 13.065) 13.065 4.481 ( 0.000 0.000 11.488) 11.488 4.543 ( 0.000 0.000 9.972) 9.972 5.301 ( 0.000 0.000 7.054) 7.054 5.320 ( 0.000 0.000 7.862) 7.862 5.483 ( 0.000 0.000 -0.219) 0.219 5.483 ( 0.000 0.000 -0.219) 0.219 5.584 ( 0.000 0.000 4.392) 4.392 5.584 ( 0.000 0.000 4.392) 4.392 5.728 ( 0.000 0.000 2.167) 2.167 5.759 ( 0.000 0.000 1.179) 1.179 5.971 ( 0.000 0.000 -0.937) 0.937 5.988 ( 0.000 0.000 -0.929) 0.929 6.094 ( 0.000 0.000 3.894) 3.894 6.094 ( 0.000 0.000 3.894) 3.894 7.593 ( 0.000 0.000 6.747) 6.747 7.593 ( 0.000 0.000 6.747) 6.747 7.627 ( 0.000 0.000 8.682) 8.682 7.656 ( 0.000 0.000 13.483) 13.483 7.657 ( 0.000 0.000 14.285) 14.285 7.721 ( 0.000 0.000 12.449) 12.449 7.739 ( -0.000 -0.000 12.394) 12.394 7.739 ( 0.000 0.000 12.394) 12.394 8.085 ( 0.000 0.000 6.358) 6.358 8.085 ( 0.000 0.000 6.358) 6.358 8.088 ( -0.000 -0.000 6.075) 6.075 8.119 ( 0.000 0.000 3.428) 3.428 8.199 ( 0.000 0.000 1.014) 1.014 8.207 ( 0.000 0.000 2.193) 2.193 8.349 ( 0.000 0.000 3.417) 3.417 8.349 ( 0.000 0.000 3.417) 3.417 8.400 ( 0.000 0.000 7.552) 7.552 8.419 ( 0.000 0.000 7.343) 7.343 9.187 ( 0.000 0.000 3.040) 3.040 9.187 ( 0.000 0.000 3.040) 3.040 9.690 ( 0.000 0.000 3.395) 3.395 9.736 ( 0.000 0.000 5.284) 5.284 10.506 ( 0.000 0.000 0.528) 0.528 10.506 ( 0.000 0.000 0.528) 0.528 ======================= Grid point 100 (25/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 0.000 0.000 4.798) 4.798 0.765 ( 0.000 0.000 2.939) 2.939 0.765 ( 0.000 0.000 2.939) 2.939 0.798 ( 0.000 0.000 -0.735) 0.735 0.904 ( -0.000 -0.000 -0.997) 0.997 0.904 ( -0.000 0.000 -0.997) 0.997 0.932 ( 0.000 0.000 2.385) 2.385 1.001 ( -0.000 0.000 0.283) 0.283 1.001 ( 0.000 0.000 0.283) 0.283 1.061 ( 0.000 0.000 0.879) 0.879 1.061 ( -0.000 -0.000 0.879) 0.879 1.073 ( 0.000 0.000 0.254) 0.254 1.134 ( -0.000 -0.000 3.194) 3.194 1.148 ( 0.000 0.000 2.488) 2.488 1.148 ( 0.000 0.000 2.488) 2.488 1.151 ( 0.000 0.000 1.446) 1.446 1.191 ( -0.000 0.000 -1.135) 1.135 1.218 ( 0.000 0.000 -1.353) 1.353 1.324 ( 0.000 0.000 0.928) 0.928 1.324 ( 0.000 0.000 0.928) 0.928 1.336 ( -0.000 -0.000 1.529) 1.529 1.336 ( 0.000 0.000 0.876) 0.876 1.395 ( 0.000 0.000 0.743) 0.743 1.414 ( -0.000 0.000 1.211) 1.211 1.414 ( -0.000 0.000 1.211) 1.211 1.417 ( 0.000 0.000 3.695) 3.695 1.445 ( -0.000 0.000 2.648) 2.648 1.500 ( 0.000 0.000 1.000) 1.000 1.516 ( 0.000 0.000 1.591) 1.591 1.538 ( 0.000 0.000 5.132) 5.132 1.541 ( 0.000 0.000 4.121) 4.121 1.541 ( 0.000 0.000 4.121) 4.121 1.634 ( 0.000 0.000 2.405) 2.405 1.634 ( 0.000 0.000 2.405) 2.405 1.894 ( 0.000 0.000 -0.672) 0.672 1.954 ( 0.000 0.000 -1.614) 1.614 2.043 ( 0.000 -0.000 -1.151) 1.151 2.083 ( -0.000 -0.000 0.670) 0.670 2.083 ( -0.000 0.000 0.321) 0.321 2.083 ( -0.000 -0.000 8.762) 8.762 2.187 ( 0.000 0.000 3.733) 3.733 2.187 ( 0.000 0.000 3.733) 3.733 2.195 ( 0.000 0.000 3.882) 3.882 2.242 ( 0.000 0.000 1.204) 1.204 2.255 ( 0.000 0.000 3.682) 3.682 2.271 ( 0.000 0.000 7.600) 7.600 2.271 ( 0.000 0.000 7.600) 7.600 2.301 ( -0.000 -0.000 0.828) 0.828 3.930 ( 0.000 0.000 -0.613) 0.613 3.930 ( 0.000 -0.000 -0.613) 0.613 4.423 ( 0.000 -0.000 8.391) 8.391 4.423 ( 0.000 0.000 8.391) 8.391 4.653 ( 0.000 0.000 7.507) 7.507 4.733 ( 0.000 0.000 5.882) 5.882 5.299 ( 0.000 0.000 1.048) 1.048 5.466 ( -0.000 0.000 8.466) 8.466 5.466 ( -0.000 -0.000 8.466) 8.466 5.532 ( 0.000 0.000 -2.966) 2.966 5.637 ( 0.000 0.000 3.833) 3.833 5.698 ( 0.000 0.000 9.623) 9.623 5.787 ( -0.000 -0.000 2.396) 2.396 5.787 ( 0.000 0.000 2.396) 2.396 6.009 ( 0.000 0.000 0.190) 0.190 6.009 ( -0.000 -0.000 0.190) 0.190 6.027 ( 0.000 0.000 -1.604) 1.604 6.326 ( 0.000 0.000 0.824) 0.824 7.588 ( -0.000 -0.000 1.750) 1.750 7.695 ( 0.000 0.000 3.964) 3.964 7.750 ( -0.000 0.000 0.786) 0.786 7.750 ( 0.000 0.000 0.786) 0.786 7.838 ( -0.000 0.000 2.587) 2.587 7.838 ( -0.000 -0.000 2.587) 2.587 7.978 ( -0.000 0.000 -3.391) 3.391 8.081 ( 0.000 0.000 12.344) 12.344 8.120 ( 0.000 0.000 -3.416) 3.416 8.121 ( 0.000 0.000 12.683) 12.683 8.223 ( -0.000 -0.000 5.723) 5.723 8.223 ( -0.000 -0.000 5.723) 5.723 8.272 ( -0.000 -0.000 6.348) 6.348 8.272 ( 0.000 0.000 6.348) 6.348 8.418 ( 0.000 0.000 5.433) 5.433 8.478 ( 0.000 0.000 4.858) 4.858 8.564 ( 0.000 0.000 6.976) 6.976 8.583 ( -0.000 -0.000 5.642) 5.642 9.215 ( 0.000 0.000 0.956) 0.956 9.215 ( 0.000 -0.000 0.956) 0.956 9.752 ( -0.000 -0.000 2.606) 2.606 9.812 ( 0.000 -0.000 1.398) 1.398 10.521 ( 0.000 0.000 0.908) 0.908 10.521 ( -0.000 0.000 0.908) 0.908 ======================= Grid point 101 (26/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 2.582 0.000 4.111) 4.854 0.742 ( -2.013 0.000 2.792) 3.442 0.778 ( 1.143 0.000 2.218) 2.495 0.803 ( 0.020 0.000 -0.212) 0.213 0.899 ( -0.097 0.000 -0.289) 0.305 0.905 ( 0.006 0.000 -0.875) 0.875 0.957 ( 2.082 0.000 1.327) 2.469 0.993 ( -0.495 0.000 1.394) 1.479 1.004 ( 0.153 0.000 1.569) 1.576 1.037 ( -1.659 0.000 1.092) 1.986 1.053 ( -0.576 0.000 0.939) 1.101 1.083 ( -1.081 0.000 0.872) 1.389 1.107 ( -0.282 0.000 2.367) 2.384 1.117 ( -1.474 0.000 1.279) 1.952 1.152 ( -1.050 0.000 1.370) 1.726 1.158 ( -0.750 0.000 1.709) 1.866 1.203 ( 0.780 0.000 -0.960) 1.237 1.212 ( -0.277 0.000 -1.106) 1.140 1.291 ( -0.745 0.000 1.553) 1.722 1.316 ( -1.010 0.000 2.500) 2.697 1.352 ( 1.129 0.000 0.962) 1.483 1.375 ( -0.246 0.000 0.012) 0.246 1.375 ( 1.947 0.000 0.825) 2.114 1.408 ( -0.398 0.000 2.708) 2.737 1.427 ( 1.264 0.000 1.619) 2.054 1.432 ( 0.602 0.000 1.434) 1.555 1.460 ( 1.160 0.000 2.907) 3.130 1.500 ( -0.557 0.000 2.353) 2.418 1.513 ( -1.799 0.000 2.987) 3.486 1.537 ( 0.579 0.000 4.113) 4.154 1.547 ( 0.168 0.000 3.753) 3.757 1.564 ( 3.630 0.000 2.849) 4.614 1.601 ( -3.276 0.000 2.501) 4.121 1.638 ( 0.162 0.000 2.205) 2.211 1.903 ( 1.107 0.000 -0.550) 1.236 1.973 ( 1.008 0.000 -1.339) 1.676 2.000 ( -2.306 0.000 0.203) 2.315 2.065 ( -1.855 0.000 -0.039) 1.855 2.080 ( 1.201 0.000 3.229) 3.445 2.142 ( 3.168 0.000 4.498) 5.501 2.157 ( -2.320 0.000 3.532) 4.226 2.198 ( 1.163 0.000 3.842) 4.014 2.203 ( -0.171 0.000 2.776) 2.781 2.239 ( -0.356 0.000 3.160) 3.180 2.259 ( 0.554 0.000 5.819) 5.846 2.272 ( 0.044 0.000 7.395) 7.395 2.273 ( 0.082 0.000 4.764) 4.765 2.294 ( -0.759 0.000 1.035) 1.283 3.930 ( -0.025 0.000 -0.635) 0.636 3.930 ( -0.024 0.000 -0.635) 0.636 4.426 ( 0.256 0.000 8.343) 8.347 4.427 ( 0.285 0.000 8.350) 8.354 4.663 ( 1.091 0.000 7.260) 7.342 4.720 ( -1.330 0.000 6.107) 6.250 5.331 ( 3.219 0.000 1.936) 3.756 5.447 ( -2.003 0.000 7.007) 7.288 5.483 ( 1.671 0.000 6.927) 7.126 5.533 ( -0.303 0.000 -0.925) 0.973 5.646 ( 0.998 0.000 4.640) 4.746 5.689 ( -0.961 0.000 8.346) 8.401 5.803 ( 1.762 0.000 1.403) 2.252 5.812 ( 2.593 0.000 2.600) 3.672 5.935 ( -4.291 0.000 -1.069) 4.423 5.971 ( -3.855 0.000 0.600) 3.901 6.110 ( 5.401 0.000 0.134) 5.403 6.294 ( -3.509 0.000 0.899) 3.623 7.600 ( 1.350 0.000 1.781) 2.235 7.676 ( -2.027 0.000 2.997) 3.618 7.746 ( -0.275 0.000 1.904) 1.923 7.750 ( -0.095 0.000 1.245) 1.249 7.830 ( -0.713 0.000 2.850) 2.938 7.831 ( -0.652 0.000 2.480) 2.564 8.003 ( 2.411 0.000 -2.905) 3.775 8.089 ( 0.845 0.000 11.707) 11.737 8.097 ( -2.179 0.000 -1.124) 2.452 8.117 ( -0.424 0.000 10.161) 10.170 8.233 ( 0.897 0.000 5.856) 5.924 8.237 ( 1.174 0.000 5.679) 5.799 8.267 ( -0.553 0.000 6.398) 6.422 8.269 ( -0.347 0.000 6.354) 6.364 8.430 ( 1.158 0.000 5.168) 5.296 8.473 ( -0.664 0.000 4.733) 4.780 8.562 ( -0.100 0.000 6.866) 6.866 8.576 ( -0.637 0.000 5.859) 5.893 9.217 ( 0.251 0.000 0.954) 0.986 9.217 ( 0.251 0.000 0.954) 0.986 9.760 ( 0.841 0.000 2.441) 2.582 9.802 ( -1.038 0.000 1.585) 1.895 10.521 ( 0.034 0.000 0.910) 0.911 10.521 ( 0.034 0.000 0.910) 0.911 ======================= Grid point 102 (27/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -2.388 0.000 3.057) 3.879 0.698 ( 2.388 0.000 3.057) 3.879 0.795 ( -0.163 0.000 0.743) 0.760 0.795 ( 0.163 0.000 0.743) 0.760 0.903 ( -0.037 0.000 -0.317) 0.319 0.903 ( 0.037 0.000 -0.317) 0.319 0.994 ( -0.205 0.000 2.181) 2.191 0.994 ( 0.205 0.000 2.181) 2.191 1.002 ( -1.223 0.000 1.730) 2.119 1.002 ( 1.223 0.000 1.730) 2.119 1.054 ( -0.599 0.000 1.534) 1.647 1.054 ( 0.599 0.000 1.534) 1.647 1.113 ( -0.290 0.000 0.374) 0.473 1.113 ( 0.290 0.000 0.374) 0.473 1.137 ( -0.447 0.000 1.280) 1.356 1.137 ( 0.447 0.000 1.280) 1.356 1.210 ( -0.010 0.000 -0.917) 0.917 1.210 ( 0.010 0.000 -0.917) 0.917 1.298 ( -0.295 0.000 2.326) 2.344 1.298 ( 0.295 0.000 2.326) 2.344 1.367 ( -0.246 0.000 0.530) 0.585 1.367 ( 0.246 0.000 0.530) 0.585 1.406 ( -0.249 0.000 1.042) 1.072 1.406 ( 0.249 0.000 1.042) 1.072 1.436 ( -0.014 0.000 2.749) 2.749 1.436 ( 0.014 0.000 2.749) 2.749 1.475 ( -1.526 0.000 2.388) 2.833 1.475 ( 1.526 0.000 2.388) 2.833 1.534 ( -3.246 0.000 2.732) 4.243 1.534 ( 3.246 0.000 2.732) 4.243 1.545 ( -0.038 0.000 4.172) 4.172 1.545 ( 0.038 0.000 4.172) 4.172 1.623 ( -2.105 0.000 1.993) 2.899 1.623 ( 2.105 0.000 1.993) 2.899 1.936 ( -2.311 0.000 -0.258) 2.325 1.936 ( 2.311 0.000 -0.258) 2.325 2.025 ( -2.357 0.000 -0.518) 2.413 2.025 ( 2.357 0.000 -0.518) 2.413 2.113 ( -1.963 0.000 2.511) 3.187 2.113 ( 1.963 0.000 2.511) 3.187 2.186 ( -1.431 0.000 4.621) 4.837 2.186 ( 1.431 0.000 4.621) 4.837 2.224 ( -1.009 0.000 3.819) 3.950 2.224 ( 1.009 0.000 3.819) 3.950 2.270 ( -0.071 0.000 6.876) 6.877 2.270 ( 0.071 0.000 6.876) 6.877 2.278 ( -0.526 0.000 1.977) 2.046 2.278 ( 0.526 0.000 1.977) 2.046 3.930 ( -0.002 0.000 -0.657) 0.657 3.930 ( 0.002 0.000 -0.657) 0.657 4.429 ( -0.040 0.000 8.305) 8.305 4.429 ( 0.040 0.000 8.305) 8.305 4.690 ( -1.231 0.000 6.669) 6.782 4.690 ( 1.231 0.000 6.669) 6.782 5.397 ( -3.546 0.000 4.371) 5.628 5.397 ( 3.546 0.000 4.371) 5.628 5.515 ( -1.200 0.000 3.127) 3.349 5.515 ( 1.200 0.000 3.127) 3.349 5.668 ( -1.150 0.000 6.393) 6.495 5.668 ( 1.150 0.000 6.393) 6.495 5.845 ( -0.674 0.000 0.163) 0.693 5.845 ( 0.674 0.000 0.163) 0.693 5.896 ( -1.438 0.000 1.195) 1.870 5.896 ( 1.438 0.000 1.195) 1.870 6.210 ( -5.465 0.000 0.819) 5.526 6.210 ( 5.465 0.000 0.819) 5.526 7.634 ( -2.309 0.000 2.056) 3.091 7.634 ( 2.309 0.000 2.056) 3.091 7.746 ( -0.016 0.000 2.265) 2.265 7.746 ( 0.016 0.000 2.265) 2.265 7.823 ( -0.003 0.000 2.726) 2.726 7.823 ( 0.003 0.000 2.726) 2.726 8.052 ( -2.423 0.000 -1.972) 3.124 8.052 ( 2.423 0.000 -1.972) 3.124 8.106 ( -0.544 0.000 10.651) 10.665 8.106 ( 0.544 0.000 10.651) 10.665 8.249 ( -0.236 0.000 5.720) 5.725 8.249 ( 0.236 0.000 5.720) 5.725 8.260 ( -0.143 0.000 6.518) 6.520 8.260 ( 0.143 0.000 6.518) 6.520 8.454 ( -1.346 0.000 4.773) 4.960 8.454 ( 1.346 0.000 4.773) 4.960 8.565 ( -0.431 0.000 6.405) 6.419 8.565 ( 0.431 0.000 6.405) 6.419 9.220 ( -0.000 0.000 0.951) 0.951 9.220 ( 0.000 0.000 0.951) 0.951 9.780 ( -0.494 0.000 2.024) 2.083 9.780 ( 0.494 0.000 2.024) 2.083 10.522 ( -0.002 0.000 0.912) 0.912 10.522 ( 0.002 0.000 0.912) 0.912 ======================= Grid point 106 (28/42) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 1.142 1.142 3.188) 3.573 0.723 ( -2.086 -2.086 2.204) 3.683 0.776 ( 0.910 0.910 1.416) 1.913 0.820 ( 0.676 0.676 0.342) 1.016 0.889 ( -0.242 -0.242 0.650) 0.735 0.913 ( 0.116 0.116 -1.255) 1.265 0.959 ( 0.039 0.039 1.946) 1.947 0.996 ( -0.038 -0.038 1.835) 1.836 0.996 ( -0.478 -0.478 2.129) 2.233 1.013 ( -1.492 -1.492 2.994) 3.663 1.075 ( 1.042 1.042 0.300) 1.504 1.086 ( 0.368 0.368 -0.047) 0.523 1.104 ( 0.495 0.495 2.016) 2.134 1.107 ( -0.478 -0.478 0.977) 1.188 1.152 ( -0.454 -0.454 1.070) 1.248 1.163 ( -0.434 -0.434 1.718) 1.824 1.198 ( -0.641 -0.641 -0.933) 1.301 1.199 ( -0.933 -0.933 -1.128) 1.737 1.285 ( 0.802 0.802 1.197) 1.649 1.326 ( 0.413 0.413 1.662) 1.762 1.364 ( -0.155 -0.155 1.989) 2.001 1.371 ( 0.793 0.793 1.345) 1.752 1.390 ( 0.487 0.487 -0.439) 0.817 1.398 ( -0.335 -0.335 3.036) 3.073 1.421 ( -0.226 -0.226 0.368) 0.488 1.425 ( -0.247 -0.247 1.512) 1.552 1.474 ( 0.488 0.488 4.076) 4.134 1.480 ( -1.286 -1.286 2.811) 3.348 1.515 ( 0.237 0.237 3.194) 3.211 1.537 ( -0.050 -0.050 3.793) 3.793 1.552 ( 0.223 0.223 3.946) 3.958 1.586 ( 2.213 2.213 2.159) 3.802 1.592 ( -1.601 -1.601 3.427) 4.108 1.626 ( -0.535 -0.535 1.638) 1.804 1.911 ( 0.870 0.870 -0.821) 1.480 1.971 ( -1.975 -1.975 0.385) 2.820 2.001 ( 2.313 2.313 -1.052) 3.435 2.068 ( -0.311 -0.311 0.060) 0.444 2.100 ( 0.585 0.585 0.573) 1.006 2.130 ( 0.882 0.882 6.890) 7.002 2.158 ( -1.014 -1.014 2.540) 2.917 2.197 ( 0.876 0.876 3.968) 4.157 2.213 ( 0.175 0.175 2.275) 2.289 2.224 ( -1.400 -1.400 4.172) 4.618 2.257 ( 0.133 0.133 6.412) 6.415 2.274 ( -0.153 -0.153 4.213) 4.218 2.275 ( 0.338 0.338 5.645) 5.665 2.290 ( -0.308 -0.308 2.674) 2.709 3.930 ( -0.023 -0.023 -0.659) 0.659 3.930 ( -0.023 -0.023 -0.660) 0.661 4.430 ( 0.286 0.286 8.295) 8.305 4.430 ( 0.285 0.285 8.298) 8.308 4.667 ( 0.438 0.438 7.113) 7.139 4.714 ( -0.655 -0.655 6.247) 6.316 5.360 ( 2.946 2.946 2.576) 4.898 5.459 ( -0.210 -0.210 7.259) 7.265 5.473 ( 0.322 0.322 4.344) 4.368 5.531 ( -0.507 -0.507 0.485) 0.865 5.655 ( 0.972 0.972 5.132) 5.313 5.688 ( -0.196 -0.196 7.463) 7.468 5.786 ( -0.061 -0.061 2.480) 2.481 5.857 ( 3.372 3.372 1.003) 4.874 5.881 ( -3.778 -3.778 0.008) 5.343 5.989 ( -0.895 -0.895 -0.227) 1.286 6.118 ( 1.939 1.939 0.693) 2.829 6.261 ( -3.418 -3.418 1.011) 4.939 7.609 ( 1.026 1.026 1.794) 2.307 7.664 ( -1.271 -1.271 2.646) 3.199 7.724 ( -1.085 -1.085 0.962) 1.811 7.770 ( 1.248 1.248 2.747) 3.265 7.828 ( -0.340 -0.340 2.982) 3.020 7.834 ( 0.237 0.237 2.186) 2.212 7.997 ( -0.126 -0.126 -0.201) 0.269 8.055 ( -2.353 -2.353 4.592) 5.671 8.122 ( 1.019 1.019 4.277) 4.513 8.124 ( 0.695 0.695 9.414) 9.465 8.231 ( 0.182 0.182 6.159) 6.165 8.252 ( 1.036 1.036 5.412) 5.607 8.256 ( -0.658 -0.658 6.794) 6.857 8.276 ( 0.252 0.252 5.920) 5.930 8.437 ( 0.777 0.777 4.993) 5.113 8.468 ( -0.511 -0.511 4.640) 4.696 8.559 ( -0.214 -0.214 6.846) 6.853 8.569 ( -0.600 -0.600 6.039) 6.098 9.220 ( 0.293 0.293 0.946) 1.033 9.221 ( 0.294 0.294 0.993) 1.077 9.756 ( -0.352 -0.352 1.976) 2.038 9.804 ( 0.115 0.115 2.034) 2.041 10.521 ( 0.024 0.024 0.916) 0.917 10.522 ( 0.024 0.024 0.912) 0.913 ======================= Grid point 107 (29/42) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.000 -0.816 2.061) 2.217 0.690 ( 0.000 -1.663 1.914) 2.536 0.793 ( 0.000 1.350 0.818) 1.578 0.820 ( 0.000 0.720 0.508) 0.881 0.889 ( 0.000 0.015 0.800) 0.800 0.913 ( 0.000 -0.098 -0.232) 0.252 0.956 ( -0.000 -2.778 1.907) 3.370 0.985 ( 0.000 -1.346 3.363) 3.622 0.997 ( 0.000 0.284 3.020) 3.033 1.003 ( 0.000 0.029 3.023) 3.023 1.079 ( 0.000 2.395 -0.226) 2.405 1.088 ( 0.000 2.452 0.796) 2.577 1.111 ( 0.000 0.256 0.305) 0.398 1.125 ( 0.000 0.555 0.939) 1.090 1.135 ( 0.000 0.613 -0.031) 0.614 1.146 ( 0.000 0.038 1.684) 1.684 1.190 ( 0.000 -1.399 -0.870) 1.648 1.193 ( -0.000 -2.105 -0.828) 2.262 1.303 ( 0.000 1.990 1.227) 2.338 1.328 ( 0.000 1.801 2.435) 3.028 1.353 ( 0.000 -0.309 1.504) 1.536 1.384 ( 0.000 0.607 0.023) 0.607 1.389 ( 0.000 -1.414 1.270) 1.901 1.406 ( 0.000 -0.571 1.331) 1.449 1.417 ( 0.000 -1.558 0.662) 1.693 1.426 ( 0.000 -1.268 1.199) 1.745 1.466 ( 0.000 -0.601 4.456) 4.496 1.466 ( -0.000 -0.788 3.913) 3.991 1.535 ( 0.000 -0.305 3.131) 3.146 1.541 ( -0.000 1.314 4.070) 4.277 1.554 ( 0.000 0.839 4.158) 4.242 1.555 ( 0.000 0.662 3.496) 3.558 1.616 ( -0.000 -0.441 1.556) 1.617 1.619 ( 0.000 -0.714 2.058) 2.179 1.928 ( -0.000 -0.090 -2.273) 2.275 1.943 ( 0.000 0.208 1.485) 1.500 2.041 ( -0.000 1.585 -0.405) 1.636 2.048 ( 0.000 1.546 -0.597) 1.657 2.105 ( 0.000 0.198 1.849) 1.859 2.130 ( 0.000 1.133 3.480) 3.660 2.176 ( -0.000 -0.634 4.393) 4.439 2.183 ( 0.000 -1.167 3.805) 3.980 2.216 ( 0.000 0.140 3.882) 3.885 2.216 ( -0.000 -1.641 3.215) 3.609 2.260 ( 0.000 0.270 6.964) 6.970 2.269 ( 0.000 -0.344 1.500) 1.539 2.283 ( -0.000 0.123 4.404) 4.406 2.284 ( 0.000 0.230 5.804) 5.809 3.929 ( -0.006 -0.023 -0.685) 0.686 3.930 ( 0.006 -0.021 -0.681) 0.681 4.433 ( -0.004 0.304 8.230) 8.235 4.433 ( 0.004 0.305 8.268) 8.274 4.674 ( 0.000 -0.752 6.866) 6.907 4.705 ( 0.000 0.549 6.485) 6.508 5.416 ( 0.000 1.938 4.876) 5.247 5.423 ( -0.000 2.671 4.079) 4.875 5.498 ( 0.000 -1.143 2.276) 2.547 5.515 ( 0.000 -0.964 3.241) 3.381 5.673 ( 0.000 0.938 6.137) 6.209 5.679 ( 0.000 0.766 6.022) 6.070 5.801 ( 0.000 -2.030 1.922) 2.796 5.829 ( -0.000 -2.883 1.121) 3.093 5.915 ( 0.000 3.196 0.034) 3.196 5.947 ( 0.000 2.646 0.060) 2.646 6.183 ( -0.000 -2.411 1.140) 2.667 6.185 ( 0.000 -2.472 1.050) 2.686 7.635 ( -0.000 0.110 1.993) 1.996 7.635 ( 0.000 0.088 2.024) 2.026 7.714 ( 0.000 -1.418 1.048) 1.763 7.788 ( 0.000 2.442 3.130) 3.970 7.818 ( -0.000 0.226 3.202) 3.210 7.837 ( 0.000 0.712 1.995) 2.118 8.010 ( -0.000 -2.598 2.922) 3.910 8.018 ( 0.000 -3.017 2.468) 3.898 8.130 ( 0.000 1.768 6.669) 6.899 8.133 ( 0.000 1.463 6.316) 6.484 8.235 ( 0.000 -0.641 5.966) 6.001 8.248 ( -0.000 -0.321 7.128) 7.135 8.264 ( 0.000 0.492 5.423) 5.446 8.278 ( 0.000 1.018 5.693) 5.783 8.454 ( -0.000 0.025 4.675) 4.676 8.454 ( 0.000 0.002 4.704) 4.704 8.559 ( 0.000 -0.522 6.824) 6.843 8.561 ( -0.000 -0.371 6.213) 6.224 9.224 ( -0.000 0.348 0.979) 1.039 9.224 ( 0.000 0.327 0.992) 1.045 9.752 ( 0.000 -1.323 1.599) 2.076 9.805 ( 0.000 1.046 2.395) 2.613 10.522 ( -0.010 0.014 0.919) 0.919 10.522 ( 0.010 0.014 0.919) 0.919 ======================= Grid point 114 (30/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.000 0.000 1.104) 1.104 0.671 ( 0.000 0.000 1.104) 1.104 0.812 ( 0.000 0.000 0.352) 0.352 0.824 ( 0.000 0.000 0.358) 0.358 0.908 ( -0.000 -0.000 0.490) 0.490 0.908 ( -0.000 -0.000 0.490) 0.490 0.911 ( 0.000 0.000 3.116) 3.116 0.971 ( 0.000 0.000 4.106) 4.106 1.002 ( 0.000 0.000 3.608) 3.608 1.002 ( 0.000 0.000 3.608) 3.608 1.113 ( 0.000 0.000 -0.611) 0.611 1.121 ( -0.000 -0.000 -1.055) 1.055 1.124 ( 0.000 0.000 2.240) 2.240 1.124 ( 0.000 0.000 2.240) 2.240 1.126 ( -0.000 -0.000 -1.072) 1.072 1.150 ( 0.000 0.000 0.061) 0.061 1.169 ( -0.000 -0.000 -1.091) 1.091 1.169 ( 0.000 0.000 -1.091) 1.091 1.343 ( 0.000 0.000 1.567) 1.567 1.349 ( 0.000 0.000 1.502) 1.502 1.349 ( 0.000 0.000 1.502) 1.502 1.362 ( 0.000 0.000 2.706) 2.706 1.393 ( 0.000 0.000 0.700) 0.700 1.400 ( 0.000 0.000 -1.953) 1.953 1.400 ( 0.000 0.000 -1.953) 1.953 1.403 ( 0.000 0.000 3.422) 3.422 1.458 ( 0.000 0.000 5.489) 5.489 1.458 ( 0.000 0.000 5.489) 5.489 1.531 ( 0.000 0.000 3.882) 3.882 1.561 ( 0.000 0.000 3.552) 3.552 1.562 ( 0.000 0.000 4.758) 4.758 1.562 ( 0.000 0.000 4.758) 4.758 1.606 ( 0.000 0.000 1.402) 1.402 1.611 ( 0.000 0.000 0.858) 0.858 1.929 ( 0.000 0.000 -3.290) 3.290 1.945 ( 0.000 0.000 2.061) 2.061 2.059 ( 0.000 0.000 0.128) 0.128 2.059 ( 0.000 0.000 0.128) 0.128 2.123 ( 0.000 0.000 -0.769) 0.769 2.150 ( -0.000 -0.000 0.362) 0.362 2.159 ( 0.000 0.000 6.843) 6.843 2.159 ( 0.000 0.000 6.843) 6.843 2.197 ( 0.000 0.000 2.243) 2.243 2.218 ( 0.000 0.000 2.675) 2.675 2.265 ( 0.000 0.000 6.410) 6.410 2.266 ( 0.000 0.000 1.730) 1.730 2.284 ( 0.000 0.000 5.814) 5.814 2.284 ( 0.000 0.000 5.814) 5.814 3.929 ( 0.000 0.000 -0.708) 0.708 3.929 ( 0.000 0.000 -0.708) 0.708 4.436 ( 0.000 0.000 8.194) 8.194 4.436 ( 0.000 0.000 8.194) 8.194 4.667 ( 0.000 0.000 6.912) 6.912 4.709 ( 0.000 0.000 6.454) 6.454 5.443 ( 0.000 0.000 6.819) 6.819 5.475 ( 0.000 0.000 7.117) 7.117 5.481 ( -0.000 -0.000 0.010) 0.010 5.481 ( 0.000 0.000 0.010) 0.010 5.688 ( 0.000 0.000 5.595) 5.595 5.688 ( 0.000 0.000 5.595) 5.595 5.781 ( 0.000 0.000 2.767) 2.767 5.796 ( -0.000 -0.000 2.168) 2.168 5.952 ( 0.000 0.000 -1.028) 1.028 5.976 ( 0.000 0.000 -0.396) 0.396 6.153 ( 0.000 0.000 1.558) 1.558 6.153 ( 0.000 0.000 1.558) 1.558 7.636 ( 0.000 0.000 1.970) 1.970 7.636 ( 0.000 0.000 1.970) 1.970 7.700 ( 0.000 0.000 0.576) 0.576 7.816 ( 0.000 0.000 3.118) 3.118 7.823 ( 0.000 0.000 3.065) 3.065 7.844 ( 0.000 0.000 1.627) 1.627 7.983 ( 0.000 0.000 4.460) 4.460 7.983 ( 0.000 0.000 4.460) 4.460 8.147 ( 0.000 0.000 5.435) 5.435 8.147 ( 0.000 0.000 5.435) 5.435 8.229 ( 0.000 0.000 6.057) 6.057 8.245 ( 0.000 0.000 7.346) 7.346 8.269 ( 0.000 0.000 5.221) 5.221 8.288 ( 0.000 0.000 5.261) 5.261 8.454 ( 0.000 0.000 4.612) 4.612 8.454 ( 0.000 0.000 4.612) 4.612 8.553 ( 0.000 0.000 7.092) 7.092 8.557 ( 0.000 0.000 6.182) 6.182 9.228 ( 0.000 0.000 1.021) 1.021 9.228 ( 0.000 0.000 1.021) 1.021 9.739 ( 0.000 0.000 1.402) 1.402 9.815 ( 0.000 0.000 2.536) 2.536 10.522 ( 0.000 0.000 0.925) 0.925 10.522 ( 0.000 0.000 0.925) 0.925 ======================= Grid point 125 (31/42) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 -0.000 4.052) 4.052 0.794 ( -0.000 -0.000 -0.056) 0.056 0.804 ( 0.000 0.000 1.111) 1.111 0.804 ( 0.000 0.000 1.111) 1.111 0.901 ( 0.000 0.000 0.433) 0.433 0.901 ( 0.000 0.000 0.433) 0.433 0.985 ( 0.000 0.000 2.812) 2.812 0.988 ( 0.000 -0.000 -0.507) 0.507 0.988 ( 0.000 0.000 -0.507) 0.507 1.068 ( 0.000 0.000 -0.732) 0.732 1.096 ( 0.000 0.000 1.672) 1.672 1.096 ( 0.000 0.000 1.672) 1.672 1.163 ( 0.000 -0.000 0.084) 0.084 1.174 ( 0.000 -0.000 0.650) 0.650 1.177 ( 0.000 -0.000 -0.291) 0.291 1.189 ( 0.000 0.000 -1.312) 1.312 1.190 ( -0.000 -0.000 1.423) 1.423 1.190 ( 0.000 0.000 1.423) 1.423 1.311 ( 0.000 0.000 -1.418) 1.418 1.311 ( 0.000 0.000 -1.418) 1.418 1.368 ( 0.000 0.000 2.134) 2.134 1.381 ( 0.000 0.000 2.709) 2.709 1.418 ( 0.000 0.000 1.385) 1.385 1.434 ( 0.000 0.000 0.588) 0.588 1.434 ( -0.000 -0.000 0.588) 0.588 1.441 ( 0.000 0.000 -0.383) 0.383 1.486 ( -0.000 -0.000 1.252) 1.252 1.508 ( -0.000 -0.000 -0.236) 0.236 1.548 ( 0.000 0.000 1.569) 1.569 1.606 ( -0.000 0.000 0.370) 0.370 1.623 ( 0.000 0.000 3.403) 3.403 1.623 ( 0.000 0.000 3.403) 3.403 1.675 ( -0.000 0.000 1.531) 1.531 1.675 ( 0.000 -0.000 1.531) 1.531 1.878 ( 0.000 -0.000 -0.381) 0.381 1.966 ( 0.000 -0.000 -4.559) 4.559 1.987 ( 0.000 0.000 5.073) 5.073 2.083 ( -0.000 0.000 -0.189) 0.189 2.083 ( 0.000 0.000 -0.189) 0.189 2.217 ( -0.000 -0.000 3.841) 3.841 2.219 ( 0.000 0.000 -3.380) 3.380 2.238 ( 0.000 0.000 1.557) 1.557 2.249 ( -0.000 -0.000 2.344) 2.344 2.249 ( -0.000 0.000 2.344) 2.344 2.348 ( 0.000 0.000 3.951) 3.951 2.357 ( 0.000 0.000 3.318) 3.318 2.398 ( 0.000 0.000 4.497) 4.497 2.398 ( 0.000 0.000 4.497) 4.497 3.918 ( 0.000 0.000 -0.511) 0.511 3.918 ( -0.000 0.000 -0.511) 0.511 4.543 ( -0.000 -0.000 3.752) 3.752 4.543 ( 0.000 0.000 3.752) 3.752 4.767 ( -0.000 0.000 3.942) 3.942 4.809 ( 0.000 0.000 1.891) 1.891 5.332 ( 0.000 0.000 2.265) 2.265 5.464 ( 0.000 0.000 -3.737) 3.737 5.610 ( 0.000 0.000 5.382) 5.382 5.610 ( 0.000 -0.000 5.382) 5.382 5.731 ( 0.000 0.000 5.511) 5.511 5.833 ( 0.000 0.000 1.918) 1.918 5.833 ( 0.000 0.000 1.918) 1.918 5.904 ( 0.000 0.000 10.605) 10.605 5.963 ( 0.000 0.000 -4.682) 4.682 6.007 ( 0.000 0.000 -0.400) 0.400 6.007 ( 0.000 0.000 -0.400) 0.400 6.273 ( -0.000 0.000 -5.852) 5.852 7.653 ( 0.000 0.000 4.651) 4.651 7.740 ( 0.000 -0.000 -0.984) 0.984 7.740 ( -0.000 -0.000 -0.984) 0.984 7.788 ( 0.000 -0.000 5.416) 5.416 7.848 ( 0.000 0.000 -0.532) 0.532 7.848 ( 0.000 0.000 -0.532) 0.532 7.885 ( -0.000 0.000 -5.609) 5.609 8.025 ( 0.000 0.000 -5.568) 5.568 8.301 ( -0.000 0.000 9.350) 9.350 8.315 ( 0.000 0.000 3.071) 3.071 8.315 ( 0.000 0.000 3.071) 3.071 8.316 ( -0.000 0.000 7.218) 7.218 8.374 ( 0.000 -0.000 3.272) 3.272 8.374 ( 0.000 0.000 3.272) 3.272 8.472 ( 0.000 0.000 -0.134) 0.134 8.520 ( -0.000 0.000 -0.814) 0.814 8.674 ( 0.000 -0.000 3.510) 3.510 8.676 ( 0.000 0.000 3.908) 3.908 9.221 ( -0.000 0.000 -0.102) 0.102 9.221 ( 0.000 0.000 -0.102) 0.102 9.785 ( 0.000 0.000 0.955) 0.955 9.817 ( 0.000 0.000 -0.607) 0.607 10.537 ( 0.000 0.000 0.646) 0.646 10.537 ( 0.000 0.000 0.646) 0.646 ======================= Grid point 126 (32/42) ======================= q-point: ( 0.25 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 1.248 0.000 3.317) 3.544 0.777 ( -1.260 0.000 0.631) 1.409 0.806 ( -0.374 0.000 0.751) 0.839 0.807 ( 0.001 0.000 0.971) 0.971 0.899 ( 0.077 0.000 0.123) 0.145 0.902 ( 0.304 0.000 0.380) 0.486 0.979 ( 1.113 0.000 1.001) 1.496 0.999 ( 1.224 0.000 0.118) 1.230 1.031 ( 2.835 0.000 1.515) 3.215 1.058 ( -0.927 0.000 0.457) 1.033 1.080 ( -1.472 0.000 1.505) 2.105 1.100 ( 0.226 0.000 1.076) 1.099 1.140 ( -1.878 0.000 0.987) 2.122 1.152 ( -1.939 0.000 1.334) 2.354 1.162 ( -2.209 0.000 -0.075) 2.210 1.170 ( -0.944 0.000 -0.398) 1.025 1.191 ( -0.050 0.000 -0.878) 0.880 1.193 ( 0.014 0.000 -0.187) 0.187 1.309 ( 0.599 0.000 0.140) 0.615 1.326 ( 1.176 0.000 -1.070) 1.590 1.361 ( -0.809 0.000 0.447) 0.925 1.386 ( -2.466 0.000 0.719) 2.569 1.404 ( 2.581 0.000 1.941) 3.229 1.426 ( -0.236 0.000 0.730) 0.767 1.447 ( 0.312 0.000 0.784) 0.843 1.451 ( 0.787 0.000 0.181) 0.807 1.511 ( 2.383 0.000 1.615) 2.879 1.543 ( 1.469 0.000 0.163) 1.478 1.543 ( -0.046 0.000 1.962) 1.962 1.592 ( -0.943 0.000 0.568) 1.101 1.624 ( 0.363 0.000 3.047) 3.069 1.627 ( 0.416 0.000 3.352) 3.377 1.668 ( -0.770 0.000 2.643) 2.753 1.674 ( -0.252 0.000 1.297) 1.321 1.887 ( 1.069 0.000 -0.414) 1.146 1.950 ( -1.740 0.000 -2.922) 3.401 1.995 ( 0.985 0.000 2.819) 2.986 2.062 ( -2.066 0.000 -0.172) 2.073 2.090 ( 1.068 0.000 0.074) 1.070 2.178 ( -3.089 0.000 -1.253) 3.333 2.230 ( 0.909 0.000 2.482) 2.643 2.242 ( 0.285 0.000 1.119) 1.155 2.265 ( 1.647 0.000 2.679) 3.145 2.273 ( 1.330 0.000 1.654) 2.122 2.353 ( -0.284 0.000 3.509) 3.520 2.356 ( 0.655 0.000 3.539) 3.599 2.389 ( -0.831 0.000 4.534) 4.609 2.394 ( -0.412 0.000 4.285) 4.305 3.917 ( -0.060 0.000 -0.528) 0.531 3.918 ( -0.060 0.000 -0.527) 0.531 4.546 ( 0.205 0.000 3.739) 3.744 4.546 ( 0.227 0.000 3.720) 3.727 4.772 ( 0.488 0.000 3.653) 3.686 4.802 ( -0.768 0.000 2.172) 2.304 5.373 ( 4.274 0.000 2.323) 4.864 5.485 ( 1.995 0.000 -2.605) 3.281 5.572 ( -3.588 0.000 4.261) 5.570 5.595 ( -1.688 0.000 3.806) 4.163 5.754 ( 2.072 0.000 5.661) 6.028 5.823 ( -1.084 0.000 3.334) 3.506 5.836 ( 0.381 0.000 1.575) 1.621 5.894 ( -2.803 0.000 1.463) 3.162 5.921 ( 0.202 0.000 4.857) 4.861 5.985 ( -2.121 0.000 0.895) 2.302 6.084 ( 5.413 0.000 -2.563) 5.989 6.248 ( -2.755 0.000 -5.261) 5.939 7.664 ( 1.230 0.000 4.418) 4.586 7.728 ( -1.381 0.000 0.603) 1.507 7.746 ( 0.579 0.000 -0.634) 0.858 7.776 ( -1.053 0.000 3.769) 3.913 7.839 ( -0.456 0.000 -0.623) 0.772 7.844 ( -0.404 0.000 -0.381) 0.555 7.914 ( 2.509 0.000 -5.476) 6.023 8.006 ( -1.938 0.000 -5.650) 5.973 8.297 ( -0.134 0.000 8.145) 8.146 8.304 ( -0.471 0.000 6.622) 6.639 8.330 ( 1.171 0.000 3.957) 4.126 8.333 ( 1.016 0.000 3.775) 3.909 8.371 ( -0.334 0.000 3.285) 3.302 8.371 ( -0.333 0.000 3.480) 3.496 8.479 ( 0.779 0.000 -0.276) 0.826 8.514 ( -0.713 0.000 -0.764) 1.045 8.672 ( -0.227 0.000 3.615) 3.622 8.673 ( -0.283 0.000 3.901) 3.912 9.223 ( 0.192 0.000 -0.154) 0.246 9.223 ( 0.192 0.000 -0.154) 0.246 9.789 ( 0.439 0.000 0.753) 0.872 9.812 ( -0.558 0.000 -0.350) 0.659 10.538 ( 0.030 0.000 0.641) 0.642 10.538 ( 0.030 0.000 0.641) 0.642 ======================= Grid point 127 (33/42) ======================= q-point: (-0.50 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -1.148 0.000 1.992) 2.299 0.750 ( 1.148 0.000 1.992) 2.299 0.802 ( -0.018 0.000 0.426) 0.427 0.802 ( 0.018 0.000 0.426) 0.427 0.905 ( -0.079 0.000 0.244) 0.256 0.905 ( 0.079 0.000 0.244) 0.256 1.015 ( -1.045 0.000 0.455) 1.140 1.015 ( 1.045 0.000 0.455) 1.140 1.040 ( -0.739 0.000 2.060) 2.188 1.040 ( 0.739 0.000 2.060) 2.188 1.088 ( -1.500 0.000 1.422) 2.067 1.088 ( 1.500 0.000 1.422) 2.067 1.123 ( -0.556 0.000 0.615) 0.829 1.123 ( 0.556 0.000 0.615) 0.829 1.148 ( -0.721 0.000 -0.258) 0.765 1.148 ( 0.721 0.000 -0.258) 0.765 1.191 ( -0.007 0.000 -0.868) 0.868 1.191 ( 0.007 0.000 -0.868) 0.868 1.331 ( -0.353 0.000 0.728) 0.809 1.331 ( 0.353 0.000 0.728) 0.809 1.356 ( -0.079 0.000 -0.668) 0.673 1.356 ( 0.079 0.000 -0.668) 0.673 1.426 ( -0.004 0.000 0.983) 0.983 1.426 ( 0.004 0.000 0.983) 0.983 1.457 ( -0.501 0.000 0.276) 0.571 1.457 ( 0.501 0.000 0.276) 0.571 1.534 ( -0.454 0.000 2.147) 2.195 1.534 ( 0.454 0.000 2.147) 2.195 1.571 ( -1.395 0.000 1.463) 2.021 1.571 ( 1.395 0.000 1.463) 2.021 1.636 ( -0.015 0.000 2.899) 2.899 1.636 ( 0.015 0.000 2.899) 2.899 1.662 ( -0.288 0.000 1.951) 1.972 1.662 ( 0.288 0.000 1.951) 1.972 1.915 ( -0.688 0.000 -1.073) 1.274 1.915 ( 0.688 0.000 -1.073) 1.274 2.022 ( -1.844 0.000 0.446) 1.897 2.022 ( 1.844 0.000 0.446) 1.897 2.124 ( -1.941 0.000 -0.248) 1.957 2.124 ( 1.941 0.000 -0.248) 1.957 2.242 ( -0.238 0.000 1.319) 1.340 2.242 ( 0.238 0.000 1.319) 1.340 2.286 ( -0.040 0.000 2.283) 2.284 2.286 ( 0.040 0.000 2.283) 2.284 2.356 ( -0.238 0.000 3.736) 3.743 2.356 ( 0.238 0.000 3.736) 3.743 2.384 ( -0.416 0.000 4.150) 4.171 2.384 ( 0.416 0.000 4.150) 4.171 3.917 ( -0.003 0.000 -0.544) 0.544 3.917 ( 0.003 0.000 -0.544) 0.544 4.548 ( -0.012 0.000 3.708) 3.708 4.548 ( 0.012 0.000 3.708) 3.708 4.785 ( -0.452 0.000 2.910) 2.945 4.785 ( 0.452 0.000 2.910) 2.945 5.465 ( -5.133 0.000 2.484) 5.703 5.465 ( 5.133 0.000 2.484) 5.703 5.553 ( -2.404 0.000 0.655) 2.492 5.553 ( 2.404 0.000 0.655) 2.492 5.794 ( -2.143 0.000 5.161) 5.588 5.794 ( 2.143 0.000 5.161) 5.588 5.851 ( -1.164 0.000 0.387) 1.226 5.851 ( 1.164 0.000 0.387) 1.226 5.945 ( -1.430 0.000 3.998) 4.246 5.945 ( 1.430 0.000 3.998) 4.246 6.178 ( -4.829 0.000 -3.894) 6.203 6.178 ( 4.829 0.000 -3.894) 6.203 7.695 ( -1.878 0.000 3.374) 3.861 7.695 ( 1.878 0.000 3.374) 3.861 7.759 ( -0.150 0.000 0.717) 0.732 7.759 ( 0.150 0.000 0.717) 0.732 7.837 ( -0.066 0.000 -0.288) 0.296 7.837 ( 0.066 0.000 -0.288) 0.296 7.963 ( -2.723 0.000 -5.703) 6.319 7.963 ( 2.723 0.000 -5.703) 6.319 8.298 ( -0.172 0.000 7.587) 7.588 8.298 ( 0.172 0.000 7.586) 7.588 8.344 ( -0.008 0.000 3.452) 3.452 8.344 ( 0.008 0.000 3.452) 3.452 8.365 ( -0.000 0.000 3.595) 3.595 8.365 ( 0.000 0.000 3.595) 3.595 8.497 ( -1.072 0.000 -0.567) 1.213 8.497 ( 1.072 0.000 -0.567) 1.213 8.669 ( -0.004 0.000 3.807) 3.807 8.669 ( 0.004 0.000 3.807) 3.807 9.225 ( -0.000 0.000 -0.205) 0.205 9.225 ( 0.000 0.000 -0.205) 0.205 9.800 ( -0.121 0.000 0.229) 0.259 9.800 ( 0.121 0.000 0.229) 0.259 10.538 ( -0.001 0.000 0.636) 0.636 10.538 ( 0.001 0.000 0.636) 0.636 ======================= Grid point 131 (34/42) ======================= q-point: ( 0.25 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -0.099 -0.099 2.830) 2.834 0.761 ( -2.209 -2.209 1.645) 3.530 0.789 ( 0.720 0.720 0.121) 1.025 0.829 ( 0.270 0.270 0.676) 0.776 0.901 ( 0.452 0.452 -0.185) 0.665 0.908 ( 0.460 0.460 0.957) 1.156 0.988 ( 1.040 1.040 1.450) 2.066 1.014 ( 1.339 1.339 0.422) 1.940 1.041 ( 0.325 0.325 1.731) 1.791 1.055 ( 0.133 0.133 1.237) 1.252 1.086 ( -0.211 -0.211 0.757) 0.814 1.093 ( -0.218 -0.218 0.995) 1.041 1.126 ( -1.171 -1.171 0.729) 1.810 1.137 ( -1.035 -1.035 0.972) 1.757 1.162 ( -1.093 -1.093 -0.837) 1.758 1.163 ( -0.334 -0.334 -0.113) 0.486 1.182 ( -0.850 -0.850 -0.617) 1.351 1.188 ( -0.433 -0.433 -0.484) 0.781 1.301 ( 0.409 0.409 0.201) 0.612 1.339 ( 1.319 1.319 -0.214) 1.878 1.371 ( -1.100 -1.100 -0.357) 1.596 1.373 ( 0.094 0.094 -0.152) 0.202 1.405 ( -0.580 -0.580 1.247) 1.493 1.428 ( -0.503 -0.503 0.536) 0.891 1.435 ( 0.016 0.016 0.998) 0.999 1.450 ( 0.166 0.166 0.899) 0.929 1.532 ( 1.714 1.714 1.699) 2.960 1.537 ( -0.261 -0.261 2.362) 2.390 1.563 ( 1.364 1.364 0.941) 2.147 1.594 ( 0.259 0.259 1.538) 1.581 1.625 ( 0.073 0.073 3.034) 3.036 1.641 ( 1.257 1.257 3.083) 3.558 1.650 ( -0.897 -0.897 0.666) 1.432 1.682 ( 0.001 0.001 3.837) 3.837 1.879 ( -0.702 -0.702 -1.529) 1.823 1.952 ( -0.007 -0.007 -1.539) 1.539 2.007 ( 1.275 1.275 1.896) 2.616 2.050 ( -0.720 -0.720 -0.867) 1.337 2.099 ( 0.440 0.440 -0.331) 0.705 2.170 ( -1.217 -1.217 -1.130) 2.059 2.215 ( -0.460 -0.460 1.464) 1.602 2.234 ( -0.336 -0.336 1.891) 1.950 2.270 ( 0.335 0.335 2.413) 2.459 2.284 ( 0.077 0.077 2.148) 2.151 2.348 ( 0.217 0.217 3.905) 3.917 2.371 ( 0.769 0.769 3.629) 3.789 2.384 ( -0.207 -0.207 4.053) 4.063 2.395 ( -0.127 -0.127 4.537) 4.541 3.917 ( -0.065 -0.065 -0.546) 0.554 3.917 ( -0.065 -0.065 -0.549) 0.556 4.548 ( 0.235 0.235 3.710) 3.724 4.548 ( 0.237 0.237 3.722) 3.737 4.770 ( -0.098 -0.098 3.286) 3.289 4.800 ( -0.162 -0.162 2.512) 2.523 5.404 ( 3.215 3.215 1.888) 4.924 5.508 ( 2.268 2.268 -1.203) 3.425 5.539 ( -2.741 -2.741 2.196) 4.455 5.597 ( -0.637 -0.637 4.662) 4.748 5.765 ( 1.237 1.237 5.403) 5.679 5.820 ( -0.742 -0.742 4.049) 4.183 5.831 ( -0.084 -0.084 1.802) 1.806 5.878 ( -2.082 -2.082 -0.497) 2.986 5.917 ( 0.704 0.704 5.630) 5.718 5.983 ( -1.006 -1.006 -0.098) 1.426 6.104 ( 2.556 2.556 -1.701) 3.995 6.225 ( -2.501 -2.501 -4.486) 5.713 7.672 ( 0.857 0.857 4.008) 4.187 7.722 ( -0.739 -0.739 -0.060) 1.047 7.733 ( -1.095 -1.095 3.542) 3.866 7.788 ( 1.089 1.089 0.787) 1.729 7.841 ( 0.163 0.163 -0.546) 0.592 7.843 ( -0.204 -0.204 -0.384) 0.480 7.921 ( 0.988 0.988 -5.512) 5.686 7.990 ( -1.727 -1.727 -5.516) 6.033 8.301 ( -0.046 -0.046 6.395) 6.395 8.301 ( 0.277 0.277 8.319) 8.328 8.329 ( 0.026 0.026 3.896) 3.896 8.346 ( 1.010 1.010 3.565) 3.841 8.361 ( -0.574 -0.574 3.418) 3.513 8.375 ( 0.069 0.069 3.361) 3.363 8.484 ( 0.543 0.543 -0.314) 0.830 8.509 ( -0.514 -0.514 -0.683) 0.998 8.666 ( -0.370 -0.370 3.686) 3.723 8.672 ( -0.161 -0.161 3.935) 3.941 9.225 ( 0.261 0.261 -0.208) 0.424 9.227 ( 0.263 0.263 -0.178) 0.413 9.775 ( -0.946 -0.946 0.223) 1.357 9.824 ( 0.727 0.727 0.206) 1.049 10.538 ( 0.025 0.025 0.642) 0.643 10.538 ( 0.025 0.025 0.637) 0.637 ======================= Grid point 132 (35/42) ======================= q-point: (-0.50 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.000 -1.392 2.184) 2.590 0.732 ( 0.000 -2.182 2.015) 2.970 0.805 ( 0.000 1.187 0.532) 1.301 0.821 ( -0.000 0.361 -0.021) 0.362 0.909 ( 0.000 0.806 0.784) 1.125 0.915 ( 0.000 0.612 0.279) 0.673 1.006 ( -0.000 -0.889 2.737) 2.878 1.031 ( -0.000 0.675 1.397) 1.552 1.045 ( 0.000 0.791 1.364) 1.577 1.046 ( -0.000 0.590 1.546) 1.654 1.083 ( -0.000 0.637 0.805) 1.026 1.091 ( 0.000 -0.156 0.079) 0.174 1.120 ( 0.000 -0.768 0.623) 0.989 1.125 ( 0.000 0.351 -0.553) 0.655 1.143 ( 0.000 -0.097 -0.362) 0.375 1.152 ( -0.000 -0.233 -0.678) 0.716 1.176 ( 0.000 -0.602 -0.128) 0.616 1.186 ( 0.000 -1.729 -0.294) 1.754 1.315 ( 0.000 0.801 -0.107) 0.808 1.348 ( 0.000 -0.238 -1.008) 1.036 1.356 ( 0.000 1.045 -0.387) 1.114 1.377 ( -0.000 0.773 0.910) 1.194 1.397 ( 0.000 -1.784 0.856) 1.979 1.420 ( -0.000 -0.681 0.203) 0.711 1.436 ( 0.000 -2.150 0.324) 2.174 1.455 ( 0.000 -0.134 1.235) 1.243 1.534 ( 0.000 0.484 2.242) 2.293 1.544 ( 0.000 -0.550 2.486) 2.546 1.587 ( -0.000 2.529 1.673) 3.032 1.599 ( 0.000 2.192 2.001) 2.968 1.621 ( -0.000 -0.519 1.908) 1.978 1.637 ( 0.000 -0.725 2.414) 2.521 1.666 ( -0.000 1.063 2.905) 3.093 1.675 ( 0.000 0.250 4.056) 4.063 1.871 ( 0.000 -2.090 -2.309) 3.115 1.951 ( 0.000 1.374 -0.293) 1.404 2.029 ( 0.000 1.040 -0.590) 1.196 2.037 ( 0.000 0.786 -0.234) 0.820 2.107 ( -0.000 -0.635 -0.899) 1.101 2.147 ( 0.000 1.159 0.044) 1.159 2.217 ( 0.000 -1.923 0.118) 1.926 2.233 ( 0.000 -0.491 1.715) 1.784 2.274 ( 0.000 -1.115 2.825) 3.037 2.277 ( -0.000 -1.275 2.573) 2.871 2.354 ( 0.000 0.562 3.952) 3.991 2.376 ( 0.000 1.156 3.809) 3.981 2.388 ( -0.000 0.368 4.609) 4.624 2.389 ( 0.000 0.190 3.874) 3.878 3.916 ( -0.008 -0.070 -0.567) 0.572 3.916 ( 0.008 -0.070 -0.567) 0.571 4.551 ( 0.000 0.270 3.694) 3.704 4.551 ( 0.000 0.245 3.713) 3.721 4.769 ( 0.000 -0.764 2.855) 2.955 4.798 ( 0.000 0.522 2.917) 2.964 5.471 ( 0.000 0.727 1.055) 1.281 5.475 ( -0.000 0.574 1.427) 1.538 5.556 ( -0.000 0.362 2.795) 2.818 5.570 ( 0.000 1.578 1.831) 2.418 5.794 ( -0.000 0.113 5.127) 5.128 5.796 ( 0.000 0.097 4.924) 4.925 5.837 ( 0.000 -0.818 1.403) 1.624 5.850 ( -0.000 -0.864 0.758) 1.150 5.932 ( 0.000 -0.257 1.982) 1.999 5.962 ( -0.000 0.796 1.672) 1.852 6.165 ( -0.003 -1.113 -2.665) 2.888 6.166 ( 0.003 -1.121 -2.767) 2.986 7.690 ( -0.000 0.022 2.004) 2.004 7.702 ( 0.000 0.227 4.402) 4.408 7.724 ( 0.000 -1.674 2.131) 2.710 7.803 ( 0.000 2.511 -0.390) 2.541 7.836 ( 0.000 0.222 -0.276) 0.354 7.844 ( 0.000 0.377 -0.399) 0.549 7.949 ( -0.000 -1.016 -5.479) 5.572 7.954 ( 0.000 -1.122 -5.389) 5.505 8.301 ( 0.000 0.454 6.950) 6.965 8.304 ( 0.000 0.511 7.698) 7.715 8.331 ( 0.000 -0.831 3.872) 3.961 8.351 ( 0.000 0.039 3.186) 3.187 8.360 ( 0.000 -0.090 3.525) 3.526 8.374 ( 0.000 0.559 3.421) 3.467 8.496 ( -0.000 0.007 -0.468) 0.468 8.497 ( 0.000 -0.023 -0.487) 0.488 8.663 ( 0.000 -0.424 3.705) 3.729 8.670 ( 0.000 -0.128 4.016) 4.018 9.229 ( -0.000 0.349 -0.234) 0.421 9.230 ( 0.000 0.320 -0.229) 0.393 9.766 ( 0.000 -1.600 0.048) 1.600 9.831 ( 0.000 1.276 0.407) 1.339 10.538 ( -0.005 0.020 0.638) 0.638 10.538 ( 0.005 0.020 0.638) 0.638 ======================= Grid point 139 (36/42) ======================= q-point: (-0.50 -0.50 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 0.000 2.280) 2.280 0.709 ( 0.000 0.000 2.280) 2.280 0.817 ( 0.000 0.000 0.277) 0.277 0.823 ( 0.000 0.000 -0.259) 0.259 0.921 ( -0.000 -0.000 0.709) 0.709 0.921 ( -0.000 -0.000 0.709) 0.709 0.991 ( 0.000 0.000 4.428) 4.428 1.038 ( 0.000 0.000 2.623) 2.623 1.055 ( 0.000 0.000 1.717) 1.717 1.055 ( -0.000 -0.000 1.717) 1.717 1.092 ( 0.000 0.000 -1.438) 1.438 1.103 ( 0.000 0.000 -0.823) 0.823 1.107 ( 0.000 0.000 -0.258) 0.258 1.130 ( -0.000 -0.000 -1.007) 1.007 1.130 ( 0.000 0.000 -1.007) 1.007 1.142 ( 0.000 0.000 -1.124) 1.124 1.170 ( 0.000 0.000 0.761) 0.761 1.170 ( 0.000 0.000 0.761) 0.761 1.336 ( 0.000 0.000 -1.452) 1.452 1.336 ( 0.000 0.000 -1.452) 1.452 1.369 ( -0.000 -0.000 0.900) 0.900 1.393 ( -0.000 -0.000 0.387) 0.387 1.393 ( 0.000 0.000 0.387) 0.387 1.394 ( 0.000 0.000 0.672) 0.672 1.409 ( -0.000 -0.000 0.810) 0.810 1.453 ( 0.000 0.000 1.612) 1.612 1.538 ( 0.000 0.000 2.294) 2.294 1.538 ( 0.000 0.000 2.294) 2.294 1.613 ( 0.000 0.000 3.426) 3.426 1.619 ( 0.000 0.000 0.051) 0.051 1.626 ( 0.000 0.000 0.501) 0.501 1.633 ( 0.000 0.000 3.028) 3.028 1.674 ( 0.000 0.000 5.461) 5.461 1.674 ( 0.000 0.000 5.461) 5.461 1.851 ( 0.000 0.000 -3.561) 3.561 1.963 ( 0.000 0.000 0.057) 0.057 2.043 ( 0.000 0.000 -1.453) 1.453 2.043 ( 0.000 0.000 -1.453) 1.453 2.103 ( 0.000 0.000 -1.050) 1.050 2.157 ( 0.000 0.000 0.297) 0.297 2.199 ( 0.000 0.000 -0.913) 0.913 2.232 ( 0.000 0.000 1.546) 1.546 2.259 ( 0.000 0.000 3.310) 3.310 2.259 ( 0.000 0.000 3.310) 3.310 2.362 ( 0.000 0.000 3.898) 3.898 2.389 ( -0.000 -0.000 4.670) 4.670 2.390 ( 0.000 0.000 4.046) 4.046 2.390 ( 0.000 0.000 4.046) 4.046 3.915 ( 0.000 0.000 -0.590) 0.590 3.915 ( 0.000 0.000 -0.590) 0.590 4.554 ( 0.000 0.000 3.701) 3.701 4.554 ( 0.000 0.000 3.701) 3.701 4.762 ( 0.000 0.000 2.795) 2.795 4.803 ( 0.000 0.000 2.932) 2.932 5.480 ( 0.000 0.000 -0.089) 0.089 5.480 ( 0.000 0.000 -0.089) 0.089 5.560 ( 0.000 0.000 4.410) 4.410 5.590 ( 0.000 0.000 4.089) 4.089 5.797 ( 0.000 0.000 4.821) 4.821 5.797 ( 0.000 0.000 4.821) 4.821 5.828 ( 0.000 0.000 1.752) 1.752 5.835 ( 0.000 0.000 1.517) 1.517 5.932 ( 0.000 0.000 -0.884) 0.884 5.970 ( 0.000 0.000 -0.253) 0.253 6.152 ( 0.000 0.000 -1.299) 1.299 6.152 ( 0.000 0.000 -1.299) 1.299 7.696 ( -0.000 -0.000 -0.519) 0.519 7.703 ( 0.000 0.000 4.648) 4.648 7.703 ( 0.000 0.000 4.648) 4.648 7.831 ( 0.000 0.000 -0.514) 0.514 7.840 ( 0.000 0.000 -0.274) 0.274 7.848 ( 0.000 0.000 -0.434) 0.434 7.937 ( 0.000 0.000 -5.280) 5.280 7.937 ( 0.000 0.000 -5.280) 5.280 8.310 ( 0.000 0.000 7.825) 7.825 8.310 ( 0.000 0.000 7.825) 7.825 8.319 ( 0.000 0.000 2.683) 2.683 8.349 ( 0.000 0.000 3.042) 3.042 8.361 ( 0.000 0.000 3.322) 3.322 8.381 ( 0.000 0.000 3.347) 3.347 8.496 ( 0.000 0.000 -0.382) 0.382 8.496 ( 0.000 0.000 -0.382) 0.382 8.658 ( 0.000 0.000 3.686) 3.686 8.668 ( 0.000 0.000 4.133) 4.133 9.233 ( 0.000 0.000 -0.258) 0.258 9.233 ( 0.000 0.000 -0.258) 0.258 9.750 ( 0.000 0.000 -0.029) 0.029 9.842 ( 0.000 0.000 0.481) 0.481 10.539 ( 0.000 0.000 0.639) 0.639 10.539 ( 0.000 0.000 0.639) 0.639 ======================= Grid point 150 (37/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -0.000 -0.000 -2.204) 2.204 0.774 ( 0.000 0.000 2.204) 2.204 0.815 ( -0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.906 ( 0.000 0.000 0.000) 0.000 0.906 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 0.987 ( -0.000 -0.000 0.000) 0.000 1.038 ( 0.000 0.000 -2.241) 2.241 1.038 ( -0.000 0.000 2.241) 2.241 1.114 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 -0.639) 0.639 1.169 ( 0.000 0.000 0.639) 0.639 1.175 ( 0.000 0.000 -0.087) 0.087 1.175 ( 0.000 0.000 0.087) 0.087 1.204 ( 0.000 0.000 0.000) 0.000 1.204 ( -0.000 -0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 -2.131) 2.131 1.414 ( 0.000 0.000 2.131) 2.131 1.427 ( 0.000 0.000 -1.164) 1.164 1.427 ( 0.000 0.000 1.164) 1.164 1.440 ( 0.000 0.000 0.000) 0.000 1.440 ( -0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 -0.374) 0.374 1.498 ( -0.000 -0.000 0.374) 0.374 1.581 ( 0.000 0.000 -1.792) 1.792 1.581 ( -0.000 0.000 1.792) 1.792 1.659 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.691 ( 0.000 -0.000 0.000) 0.000 1.691 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 -2.247) 2.247 1.894 ( 0.000 0.000 2.247) 2.247 2.080 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.116 ( -0.000 -0.000 -6.516) 6.516 2.116 ( 0.000 0.000 6.516) 6.516 2.255 ( -0.000 0.000 -0.230) 0.230 2.255 ( -0.000 0.000 0.230) 0.230 2.273 ( 0.000 0.000 0.000) 0.000 2.273 ( -0.000 -0.000 0.000) 0.000 2.392 ( -0.000 -0.000 -0.206) 0.206 2.392 ( 0.000 0.000 0.206) 0.206 2.443 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 3.913 ( -0.000 -0.000 0.000) 0.000 4.580 ( -0.000 -0.000 0.000) 0.000 4.580 ( 0.000 0.000 0.000) 0.000 4.816 ( -0.000 -0.000 -1.030) 1.030 4.816 ( 0.000 0.000 1.030) 1.030 5.390 ( 0.000 0.000 -3.429) 3.429 5.390 ( 0.000 0.000 3.429) 3.429 5.666 ( 0.000 0.000 0.000) 0.000 5.666 ( 0.000 0.000 0.000) 0.000 5.851 ( 0.000 0.000 -6.100) 6.100 5.851 ( 0.000 0.000 6.100) 6.100 5.854 ( 0.000 -0.000 0.000) 0.000 5.854 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.112 ( 0.000 0.000 -9.655) 9.655 6.112 ( 0.000 0.000 9.655) 9.655 7.728 ( -0.000 -0.000 0.000) 0.000 7.728 ( 0.000 -0.000 0.000) 0.000 7.764 ( 0.000 0.000 -6.109) 6.109 7.764 ( 0.000 -0.000 6.109) 6.109 7.840 ( -0.000 -0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.906 ( 0.000 -0.000 -6.107) 6.107 7.906 ( 0.000 0.000 6.107) 6.107 8.345 ( 0.000 0.000 0.000) 0.000 8.345 ( -0.000 -0.000 0.000) 0.000 8.405 ( 0.000 0.000 0.000) 0.000 8.405 ( 0.000 0.000 0.000) 0.000 8.427 ( 0.000 0.000 -3.973) 3.973 8.427 ( -0.000 0.000 3.973) 3.973 8.453 ( -0.000 -0.000 -5.654) 5.654 8.453 ( 0.000 0.000 5.654) 5.654 8.714 ( 0.000 0.000 -0.176) 0.176 8.714 ( 0.000 -0.000 0.176) 0.176 9.219 ( 0.000 0.000 0.000) 0.000 9.219 ( 0.000 0.000 0.000) 0.000 9.801 ( 0.000 0.000 -0.806) 0.806 9.801 ( 0.000 0.000 0.806) 0.806 10.544 ( 0.000 0.000 0.000) 0.000 10.544 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 152 (38/42) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -0.220 0.000 -1.284) 1.303 0.769 ( -0.220 0.000 1.284) 1.303 0.819 ( -0.139 0.000 -0.001) 0.139 0.819 ( -0.139 0.000 0.001) 0.139 0.902 ( -0.003 0.000 -0.095) 0.095 0.902 ( -0.003 0.000 0.095) 0.095 0.999 ( 1.319 0.000 -0.550) 1.429 0.999 ( 1.319 0.000 0.550) 1.429 1.056 ( 1.577 0.000 -0.422) 1.632 1.056 ( 1.577 0.000 0.422) 1.632 1.106 ( -0.761 0.000 -0.748) 1.067 1.106 ( -0.761 0.000 0.748) 1.067 1.154 ( -1.524 0.000 -0.003) 1.524 1.154 ( -1.524 0.000 0.003) 1.524 1.164 ( -1.577 0.000 -0.320) 1.609 1.164 ( -1.577 0.000 0.320) 1.609 1.185 ( -1.013 0.000 -0.426) 1.099 1.185 ( -1.013 0.000 0.426) 1.099 1.309 ( 1.597 0.000 -0.140) 1.603 1.309 ( 1.597 0.000 0.140) 1.603 1.378 ( -2.349 0.000 -0.822) 2.489 1.378 ( -2.349 0.000 0.822) 2.489 1.439 ( 1.782 0.000 -0.939) 2.014 1.439 ( 1.782 0.000 0.939) 2.014 1.451 ( -0.537 0.000 -0.567) 0.781 1.451 ( -0.537 0.000 0.567) 0.781 1.532 ( 2.495 0.000 -0.735) 2.601 1.532 ( 2.495 0.000 0.735) 2.601 1.579 ( 0.109 0.000 -1.272) 1.277 1.579 ( 0.109 0.000 1.272) 1.277 1.659 ( -0.032 0.000 -0.138) 0.141 1.659 ( -0.032 0.000 0.138) 0.141 1.689 ( -0.208 0.000 -0.010) 0.208 1.689 ( -0.208 0.000 0.010) 0.208 1.899 ( 0.445 0.000 -1.246) 1.323 1.899 ( 0.445 0.000 1.246) 1.323 2.055 ( -1.958 0.000 -1.110) 2.250 2.055 ( -1.958 0.000 1.110) 2.250 2.118 ( 0.005 0.000 -3.330) 3.330 2.118 ( 0.005 0.000 3.330) 3.330 2.253 ( 0.005 0.000 -0.008) 0.010 2.253 ( 0.005 0.000 0.008) 0.010 2.294 ( 1.584 0.000 -0.020) 1.584 2.294 ( 1.584 0.000 0.020) 1.584 2.392 ( 0.060 0.000 -0.013) 0.062 2.392 ( 0.060 0.000 0.013) 0.062 2.436 ( -0.691 0.000 -0.036) 0.691 2.436 ( -0.691 0.000 0.036) 0.691 3.912 ( -0.076 0.000 -0.000) 0.076 3.912 ( -0.076 0.000 0.000) 0.076 4.582 ( 0.195 0.000 -0.009) 0.195 4.582 ( 0.195 0.000 0.009) 0.195 4.815 ( -0.138 0.000 -0.650) 0.665 4.815 ( -0.138 0.000 0.650) 0.665 5.426 ( 3.791 0.000 -2.759) 4.688 5.426 ( 3.791 0.000 2.759) 4.688 5.625 ( -4.175 0.000 -0.282) 4.184 5.625 ( -4.175 0.000 0.282) 4.184 5.849 ( -0.103 0.000 -3.201) 3.203 5.849 ( -0.103 0.000 3.201) 3.203 5.854 ( -0.083 0.000 -0.187) 0.204 5.854 ( -0.083 0.000 0.187) 0.204 6.018 ( 1.672 0.000 -1.660) 2.356 6.018 ( 1.672 0.000 1.660) 2.356 6.102 ( -1.033 0.000 -8.369) 8.433 6.102 ( -1.033 0.000 8.369) 8.433 7.724 ( -0.292 0.000 -0.150) 0.329 7.724 ( -0.292 0.000 0.150) 0.329 7.785 ( 1.945 0.000 -5.213) 5.564 7.785 ( 1.945 0.000 5.213) 5.564 7.840 ( -0.011 0.000 -0.434) 0.434 7.840 ( -0.011 0.000 0.434) 0.434 7.886 ( -2.047 0.000 -6.044) 6.381 7.886 ( -2.047 0.000 6.044) 6.381 8.354 ( 0.877 0.000 -0.007) 0.877 8.354 ( 0.877 0.000 0.007) 0.877 8.399 ( -0.538 0.000 -0.249) 0.593 8.399 ( -0.538 0.000 0.249) 0.593 8.432 ( 0.422 0.000 -3.579) 3.604 8.432 ( 0.422 0.000 3.579) 3.604 8.450 ( -0.266 0.000 -5.110) 5.117 8.450 ( -0.266 0.000 5.110) 5.117 8.712 ( -0.218 0.000 -0.078) 0.232 8.712 ( -0.218 0.000 0.078) 0.232 9.220 ( 0.135 0.000 -0.000) 0.135 9.220 ( 0.135 0.000 0.000) 0.135 9.801 ( -0.030 0.000 -0.282) 0.284 9.801 ( -0.030 0.000 0.282) 0.284 10.545 ( 0.025 0.000 -0.000) 0.025 10.545 ( 0.025 0.000 0.000) 0.025 ======================= Grid point 154 (39/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.000 0.000 0.000) 0.000 0.770 ( 0.000 0.000 0.000) 0.000 0.811 ( 0.000 0.000 0.000) 0.000 0.811 ( 0.000 0.000 0.000) 0.000 0.906 ( 0.000 0.000 0.000) 0.000 0.906 ( 0.000 0.000 0.000) 0.000 1.020 ( -0.000 0.000 0.000) 0.000 1.020 ( -0.000 0.000 0.000) 0.000 1.072 ( -0.000 0.000 0.000) 0.000 1.072 ( -0.000 0.000 0.000) 0.000 1.098 ( 0.000 0.000 -0.000) 0.000 1.098 ( 0.000 0.000 -0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 -0.000) 0.000 1.138 ( 0.000 0.000 -0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 5.493 ( 0.000 0.000 0.000) 0.000 5.493 ( 0.000 0.000 0.000) 0.000 5.555 ( 0.000 0.000 0.000) 0.000 5.555 ( 0.000 0.000 0.000) 0.000 5.848 ( 0.000 0.000 -0.000) 0.000 5.848 ( 0.000 0.000 -0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 6.041 ( -0.000 0.000 0.000) 0.000 6.041 ( -0.000 0.000 0.000) 0.000 6.086 ( 0.000 0.000 -0.000) 0.000 6.086 ( 0.000 0.000 -0.000) 0.000 7.721 ( 0.000 0.000 0.000) 0.000 7.721 ( 0.000 0.000 0.000) 0.000 7.814 ( -0.000 0.000 0.000) 0.000 7.814 ( -0.000 0.000 0.000) 0.000 7.845 ( -0.000 0.000 -0.000) 0.000 7.845 ( -0.000 0.000 -0.000) 0.000 7.850 ( 0.000 0.000 0.000) 0.000 7.850 ( 0.000 0.000 0.000) 0.000 8.365 ( 0.000 0.000 0.000) 0.000 8.365 ( 0.000 0.000 0.000) 0.000 8.392 ( 0.000 0.000 0.000) 0.000 8.392 ( 0.000 0.000 0.000) 0.000 8.437 ( 0.000 0.000 -0.000) 0.000 8.437 ( 0.000 0.000 -0.000) 0.000 8.446 ( 0.000 0.000 0.000) 0.000 8.446 ( 0.000 0.000 0.000) 0.000 8.709 ( 0.000 0.000 0.000) 0.000 8.709 ( 0.000 0.000 0.000) 0.000 9.222 ( 0.000 0.000 0.000) 0.000 9.222 ( 0.000 0.000 0.000) 0.000 9.800 ( 0.000 0.000 0.000) 0.000 9.800 ( 0.000 0.000 0.000) 0.000 10.545 ( 0.000 0.000 0.000) 0.000 10.545 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 162 (40/42) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -0.780 -0.780 -0.000) 1.104 0.781 ( -1.888 -1.888 0.000) 2.670 0.789 ( 1.048 1.048 0.000) 1.482 0.839 ( -0.038 -0.038 0.000) 0.054 0.898 ( 0.512 0.512 -0.000) 0.723 0.917 ( 0.758 0.758 -0.000) 1.072 1.010 ( 1.554 1.554 0.000) 2.198 1.019 ( 1.584 1.584 0.000) 2.240 1.047 ( 0.427 0.427 -0.000) 0.604 1.078 ( 0.775 0.775 0.000) 1.097 1.099 ( -0.658 -0.658 -0.000) 0.930 1.107 ( -0.015 -0.015 0.000) 0.021 1.130 ( -1.387 -1.387 0.000) 1.962 1.142 ( -1.465 -1.465 -0.000) 2.072 1.156 ( -1.732 -1.732 0.000) 2.449 1.159 ( -1.658 -1.658 0.000) 2.345 1.175 ( -0.193 -0.193 0.000) 0.273 1.177 ( 0.128 0.128 0.000) 0.181 1.299 ( 0.243 0.243 0.000) 0.344 1.334 ( 1.677 1.677 0.000) 2.372 1.368 ( -1.780 -1.780 0.000) 2.517 1.374 ( 0.188 0.188 0.000) 0.266 1.417 ( -0.791 -0.791 0.000) 1.119 1.439 ( -1.095 -1.095 0.000) 1.549 1.443 ( -0.381 -0.381 0.000) 0.539 1.460 ( 0.772 0.772 0.000) 1.091 1.551 ( 1.623 1.623 0.000) 2.295 1.563 ( -0.386 -0.386 0.000) 0.546 1.565 ( 2.290 2.290 0.000) 3.238 1.607 ( 1.686 1.686 0.000) 2.384 1.655 ( -1.223 -1.223 0.000) 1.729 1.658 ( -0.019 -0.019 -0.000) 0.028 1.676 ( 1.217 1.217 -0.000) 1.721 1.718 ( 0.993 0.993 0.000) 1.404 1.865 ( -1.484 -1.484 0.000) 2.098 1.933 ( 1.435 1.435 0.000) 2.029 2.041 ( -1.236 -1.236 0.000) 1.748 2.048 ( -0.964 -0.964 0.000) 1.363 2.093 ( -0.636 -0.636 -0.000) 0.900 2.143 ( 0.725 0.725 0.000) 1.025 2.228 ( -1.072 -1.072 0.000) 1.516 2.256 ( -0.512 -0.512 0.000) 0.724 2.295 ( 0.334 0.334 0.000) 0.473 2.307 ( 0.561 0.561 0.000) 0.794 2.389 ( 0.316 0.316 0.000) 0.447 2.408 ( 0.834 0.834 0.000) 1.180 2.425 ( -0.363 -0.363 0.000) 0.513 2.442 ( -0.099 -0.099 0.000) 0.140 3.911 ( -0.083 -0.083 0.000) 0.118 3.911 ( -0.083 -0.083 0.000) 0.118 4.585 ( 0.225 0.225 0.000) 0.318 4.585 ( 0.228 0.228 0.000) 0.323 4.803 ( -0.613 -0.613 0.000) 0.867 4.823 ( 0.328 0.328 0.000) 0.463 5.429 ( 1.879 1.879 0.000) 2.657 5.487 ( 4.755 4.755 -0.000) 6.725 5.561 ( -3.955 -3.955 0.000) 5.593 5.647 ( -0.988 -0.988 0.000) 1.397 5.848 ( -0.062 -0.062 0.000) 0.088 5.850 ( 0.000 0.000 -0.000) 0.000 5.853 ( -0.046 -0.046 0.000) 0.065 5.854 ( -0.018 -0.018 0.000) 0.025 5.968 ( -1.278 -1.278 0.000) 1.807 6.048 ( -3.234 -3.234 0.000) 4.574 6.078 ( 2.668 2.668 0.000) 3.774 6.125 ( 0.371 0.371 -0.000) 0.525 7.702 ( -0.717 -0.717 0.000) 1.014 7.756 ( 1.444 1.444 0.000) 2.042 7.788 ( 0.749 0.749 0.000) 1.059 7.800 ( 1.356 1.356 -0.000) 1.918 7.837 ( -0.161 -0.161 0.000) 0.227 7.842 ( 0.080 0.080 0.000) 0.113 7.855 ( -2.076 -2.076 -0.000) 2.935 7.885 ( -1.155 -1.155 0.000) 1.634 8.347 ( 0.008 0.008 0.000) 0.011 8.373 ( 1.071 1.071 0.000) 1.515 8.386 ( -0.586 -0.586 0.000) 0.829 8.407 ( 0.165 0.165 0.000) 0.233 8.422 ( -0.199 -0.199 -0.000) 0.282 8.437 ( -0.730 -0.730 -0.000) 1.032 8.447 ( 0.712 0.712 0.000) 1.007 8.458 ( 0.213 0.213 0.000) 0.301 8.705 ( -0.386 -0.386 0.000) 0.546 8.713 ( -0.071 -0.071 0.000) 0.100 9.222 ( 0.215 0.215 0.000) 0.304 9.224 ( 0.217 0.217 0.000) 0.308 9.775 ( -1.158 -1.158 0.000) 1.637 9.824 ( 0.970 0.970 0.000) 1.371 10.545 ( 0.023 0.023 0.000) 0.032 10.545 ( 0.023 0.023 0.000) 0.032 ======================= Grid point 164 (41/42) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 0.000 -1.097 0.000) 1.097 0.755 ( -0.000 -1.769 0.000) 1.769 0.812 ( 0.000 0.876 0.000) 0.876 0.822 ( -0.000 -0.110 0.000) 0.110 0.915 ( 0.000 1.188 0.000) 1.188 0.918 ( 0.000 0.902 0.000) 0.902 1.038 ( -0.000 1.701 0.000) 1.701 1.041 ( 0.000 1.904 0.000) 1.904 1.064 ( 0.000 0.219 0.000) 0.219 1.069 ( -0.000 -0.717 0.000) 0.717 1.088 ( 0.000 -0.312 -0.000) 0.312 1.099 ( 0.000 -0.515 0.000) 0.515 1.114 ( 0.000 -0.761 -0.000) 0.761 1.131 ( 0.000 -0.787 -0.000) 0.787 1.132 ( -0.000 -1.675 0.000) 1.675 1.137 ( -0.000 -0.681 -0.000) 0.681 1.178 ( -0.000 0.061 0.000) 0.061 1.178 ( 0.000 -0.229 0.000) 0.229 1.310 ( 0.000 -0.363 0.000) 0.363 1.334 ( 0.000 -0.570 0.000) 0.570 1.354 ( 0.000 2.114 0.000) 2.114 1.387 ( -0.000 0.660 0.000) 0.660 1.411 ( 0.000 -2.520 -0.000) 2.520 1.424 ( 0.000 -0.663 0.000) 0.663 1.435 ( 0.000 -1.744 0.000) 1.744 1.467 ( 0.000 0.265 0.000) 0.265 1.555 ( 0.000 0.682 0.000) 0.682 1.567 ( 0.000 -0.696 0.000) 0.696 1.600 ( 0.000 2.383 0.000) 2.383 1.618 ( 0.000 1.714 0.000) 1.714 1.645 ( 0.000 -0.157 0.000) 0.157 1.658 ( 0.000 -0.413 0.000) 0.413 1.697 ( 0.000 2.709 0.000) 2.709 1.721 ( 0.000 1.693 -0.000) 1.693 1.852 ( 0.000 -3.005 0.000) 3.005 1.946 ( 0.000 1.649 0.000) 1.649 2.022 ( 0.000 -0.233 0.000) 0.233 2.039 ( 0.000 -0.904 0.000) 0.904 2.089 ( 0.000 -0.546 0.000) 0.546 2.147 ( 0.000 1.327 0.000) 1.327 2.218 ( 0.000 -2.457 0.000) 2.457 2.251 ( 0.000 -0.368 0.000) 0.368 2.304 ( 0.000 -0.833 0.000) 0.833 2.305 ( -0.000 -0.867 0.000) 0.867 2.394 ( 0.000 0.549 0.000) 0.549 2.414 ( 0.000 1.406 0.000) 1.406 2.429 ( 0.000 0.261 0.000) 0.261 2.435 ( 0.000 0.438 0.000) 0.438 3.910 ( -0.006 -0.091 0.000) 0.091 3.910 ( 0.006 -0.091 0.000) 0.091 4.587 ( 0.000 0.276 0.000) 0.276 4.588 ( 0.000 0.245 0.000) 0.245 4.797 ( 0.000 -0.832 0.000) 0.832 4.826 ( 0.000 0.537 0.000) 0.537 5.480 ( 0.000 -0.270 0.000) 0.270 5.488 ( -0.000 -0.890 0.000) 0.890 5.586 ( -0.000 1.969 0.000) 1.969 5.587 ( 0.000 3.576 0.000) 3.576 5.847 ( 0.000 -0.060 -0.000) 0.060 5.850 ( 0.000 0.089 -0.000) 0.089 5.852 ( 0.000 0.055 0.000) 0.055 5.854 ( 0.000 0.010 0.000) 0.010 5.975 ( -0.000 -4.582 0.000) 4.582 6.000 ( 0.000 -3.079 0.000) 3.079 6.116 ( -0.005 1.639 0.000) 1.639 6.116 ( 0.005 1.590 0.000) 1.590 7.696 ( 0.000 -0.800 0.000) 0.800 7.767 ( 0.000 2.829 0.000) 2.829 7.808 ( -0.000 -0.665 0.000) 0.665 7.814 ( 0.000 -0.123 0.000) 0.123 7.829 ( 0.000 -0.454 -0.000) 0.454 7.841 ( 0.000 -0.063 0.000) 0.063 7.846 ( -0.000 -0.348 0.000) 0.348 7.857 ( 0.000 -0.553 0.000) 0.553 8.349 ( 0.000 -0.619 0.000) 0.619 8.380 ( 0.000 -0.374 0.000) 0.374 8.385 ( 0.000 0.900 0.000) 0.900 8.407 ( 0.000 0.720 0.000) 0.720 8.425 ( -0.000 -0.738 -0.000) 0.738 8.426 ( 0.000 -0.730 -0.000) 0.730 8.456 ( -0.000 0.606 0.000) 0.606 8.457 ( 0.000 0.582 0.000) 0.582 8.701 ( 0.000 -0.456 0.000) 0.456 8.712 ( 0.000 -0.024 0.000) 0.024 9.225 ( -0.000 0.316 0.000) 0.316 9.226 ( 0.000 0.284 0.000) 0.284 9.764 ( 0.000 -1.676 0.000) 1.676 9.833 ( 0.000 1.356 0.000) 1.356 10.545 ( -0.002 0.021 0.000) 0.021 10.545 ( 0.002 0.021 0.000) 0.021 ======================= Grid point 178 (42/42) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 0.000 0.000 0.000) 0.000 0.737 ( 0.000 0.000 0.000) 0.000 0.820 ( 0.000 0.000 0.000) 0.000 0.821 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.071 ( -0.000 -0.000 0.000) 0.000 1.071 ( -0.000 -0.000 0.000) 0.000 1.072 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.098 ( 0.000 0.000 -0.000) 0.000 1.114 ( 0.000 0.000 -0.000) 0.000 1.119 ( -0.000 -0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.396 ( -0.000 -0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.419 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 -0.000) 0.000 1.812 ( -0.000 -0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.432 ( -0.000 -0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 4.590 ( 0.000 0.000 0.000) 0.000 4.590 ( 0.000 0.000 0.000) 0.000 4.788 ( 0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.607 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 5.846 ( 0.000 0.000 0.000) 0.000 5.851 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.922 ( 0.000 0.000 0.000) 0.000 5.967 ( 0.000 0.000 0.000) 0.000 6.130 ( 0.000 0.000 0.000) 0.000 6.130 ( 0.000 0.000 0.000) 0.000 7.689 ( 0.000 0.000 0.000) 0.000 7.799 ( 0.000 0.000 -0.000) 0.000 7.799 ( 0.000 0.000 0.000) 0.000 7.823 ( 0.000 0.000 0.000) 0.000 7.834 ( 0.000 0.000 -0.000) 0.000 7.834 ( 0.000 0.000 0.000) 0.000 7.835 ( -0.000 -0.000 0.000) 0.000 7.842 ( 0.000 0.000 0.000) 0.000 8.344 ( 0.000 0.000 0.000) 0.000 8.377 ( 0.000 0.000 0.000) 0.000 8.394 ( 0.000 0.000 0.000) 0.000 8.414 ( 0.000 0.000 0.000) 0.000 8.418 ( 0.000 0.000 -0.000) 0.000 8.418 ( 0.000 0.000 -0.000) 0.000 8.462 ( 0.000 0.000 0.000) 0.000 8.462 ( 0.000 0.000 0.000) 0.000 8.696 ( 0.000 0.000 0.000) 0.000 8.711 ( 0.000 0.000 0.000) 0.000 9.229 ( 0.000 0.000 0.000) 0.000 9.229 ( 0.000 0.000 0.000) 0.000 9.748 ( 0.000 0.000 0.000) 0.000 9.845 ( 0.000 0.000 0.000) 0.000 10.545 ( 0.000 0.000 0.000) 0.000 10.545 ( 0.000 0.000 0.000) 0.000 =================== 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 3/17280 10.0 10.153 10.153 14.229 -0.000 -0.000 0.000 3/17280 20.0 2.103 2.103 4.482 -0.000 -0.000 0.000 3/17280 30.0 1.123 1.123 2.711 -0.000 -0.000 0.000 3/17280 40.0 0.776 0.776 2.011 -0.000 -0.000 0.000 3/17280 50.0 0.597 0.597 1.631 -0.000 -0.000 0.000 3/17280 60.0 0.488 0.488 1.389 -0.000 -0.000 0.000 3/17280 70.0 0.413 0.413 1.219 -0.000 -0.000 0.000 3/17280 80.0 0.359 0.359 1.092 -0.000 -0.000 0.000 3/17280 90.0 0.317 0.317 0.992 -0.000 -0.000 0.000 3/17280 100.0 0.284 0.284 0.911 -0.000 -0.000 0.000 3/17280 110.0 0.258 0.258 0.844 -0.000 -0.000 0.000 3/17280 120.0 0.236 0.236 0.786 -0.000 -0.000 0.000 3/17280 130.0 0.218 0.218 0.736 -0.000 -0.000 0.000 3/17280 140.0 0.202 0.202 0.693 -0.000 -0.000 0.000 3/17280 150.0 0.188 0.188 0.654 -0.000 -0.000 0.000 3/17280 160.0 0.176 0.176 0.619 -0.000 -0.000 0.000 3/17280 170.0 0.166 0.166 0.588 -0.000 -0.000 0.000 3/17280 180.0 0.157 0.157 0.559 -0.000 -0.000 0.000 3/17280 190.0 0.148 0.148 0.533 -0.000 -0.000 0.000 3/17280 200.0 0.141 0.141 0.510 -0.000 -0.000 0.000 3/17280 210.0 0.134 0.134 0.488 -0.000 -0.000 0.000 3/17280 220.0 0.128 0.128 0.468 -0.000 -0.000 0.000 3/17280 230.0 0.122 0.122 0.450 -0.000 -0.000 0.000 3/17280 240.0 0.117 0.117 0.433 -0.000 -0.000 0.000 3/17280 250.0 0.113 0.113 0.417 -0.000 -0.000 0.000 3/17280 260.0 0.108 0.108 0.402 -0.000 -0.000 0.000 3/17280 270.0 0.104 0.104 0.389 -0.000 -0.000 0.000 3/17280 280.0 0.101 0.101 0.376 -0.000 -0.000 0.000 3/17280 290.0 0.097 0.097 0.364 -0.000 -0.000 0.000 3/17280 300.0 0.094 0.094 0.352 -0.000 -0.000 0.000 3/17280 310.0 0.091 0.091 0.342 -0.000 -0.000 0.000 3/17280 320.0 0.088 0.088 0.332 -0.000 -0.000 0.000 3/17280 330.0 0.085 0.085 0.322 -0.000 -0.000 0.000 3/17280 340.0 0.083 0.083 0.313 -0.000 -0.000 0.000 3/17280 350.0 0.080 0.080 0.305 -0.000 -0.000 0.000 3/17280 360.0 0.078 0.078 0.297 -0.000 -0.000 0.000 3/17280 370.0 0.076 0.076 0.289 -0.000 -0.000 0.000 3/17280 380.0 0.074 0.074 0.282 -0.000 -0.000 0.000 3/17280 390.0 0.072 0.072 0.275 -0.000 -0.000 0.000 3/17280 400.0 0.070 0.070 0.268 -0.000 -0.000 0.000 3/17280 410.0 0.069 0.069 0.262 -0.000 -0.000 0.000 3/17280 420.0 0.067 0.067 0.256 -0.000 -0.000 0.000 3/17280 430.0 0.065 0.065 0.250 -0.000 -0.000 0.000 3/17280 440.0 0.064 0.064 0.245 -0.000 -0.000 0.000 3/17280 450.0 0.063 0.063 0.240 -0.000 -0.000 0.000 3/17280 460.0 0.061 0.061 0.235 -0.000 -0.000 0.000 3/17280 470.0 0.060 0.060 0.230 -0.000 -0.000 0.000 3/17280 480.0 0.059 0.059 0.225 -0.000 -0.000 0.000 3/17280 490.0 0.057 0.057 0.221 -0.000 -0.000 0.000 3/17280 500.0 0.056 0.056 0.216 -0.000 -0.000 0.000 3/17280 510.0 0.055 0.055 0.212 -0.000 -0.000 0.000 3/17280 520.0 0.054 0.054 0.208 -0.000 -0.000 0.000 3/17280 530.0 0.053 0.053 0.204 -0.000 -0.000 0.000 3/17280 540.0 0.052 0.052 0.201 -0.000 -0.000 0.000 3/17280 550.0 0.051 0.051 0.197 -0.000 -0.000 0.000 3/17280 560.0 0.050 0.050 0.194 -0.000 -0.000 0.000 3/17280 570.0 0.049 0.049 0.190 -0.000 -0.000 0.000 3/17280 580.0 0.049 0.049 0.187 -0.000 -0.000 0.000 3/17280 590.0 0.048 0.048 0.184 -0.000 -0.000 0.000 3/17280 600.0 0.047 0.047 0.181 -0.000 -0.000 0.000 3/17280 610.0 0.046 0.046 0.178 -0.000 -0.000 0.000 3/17280 620.0 0.045 0.045 0.175 -0.000 -0.000 0.000 3/17280 630.0 0.045 0.045 0.173 -0.000 -0.000 0.000 3/17280 640.0 0.044 0.044 0.170 -0.000 -0.000 0.000 3/17280 650.0 0.043 0.043 0.168 -0.000 -0.000 0.000 3/17280 660.0 0.043 0.043 0.165 -0.000 -0.000 0.000 3/17280 670.0 0.042 0.042 0.163 -0.000 -0.000 0.000 3/17280 680.0 0.041 0.041 0.160 -0.000 -0.000 0.000 3/17280 690.0 0.041 0.041 0.158 -0.000 -0.000 0.000 3/17280 700.0 0.040 0.040 0.156 -0.000 -0.000 0.000 3/17280 710.0 0.040 0.040 0.154 -0.000 -0.000 0.000 3/17280 720.0 0.039 0.039 0.152 -0.000 -0.000 0.000 3/17280 730.0 0.039 0.039 0.149 -0.000 -0.000 0.000 3/17280 740.0 0.038 0.038 0.148 -0.000 -0.000 0.000 3/17280 750.0 0.038 0.038 0.146 -0.000 -0.000 0.000 3/17280 760.0 0.037 0.037 0.144 -0.000 -0.000 0.000 3/17280 770.0 0.037 0.037 0.142 -0.000 -0.000 0.000 3/17280 780.0 0.036 0.036 0.140 -0.000 -0.000 0.000 3/17280 790.0 0.036 0.036 0.138 -0.000 -0.000 0.000 3/17280 800.0 0.035 0.035 0.137 -0.000 -0.000 0.000 3/17280 810.0 0.035 0.035 0.135 -0.000 -0.000 0.000 3/17280 820.0 0.034 0.034 0.133 -0.000 -0.000 0.000 3/17280 830.0 0.034 0.034 0.132 -0.000 -0.000 0.000 3/17280 840.0 0.034 0.034 0.130 -0.000 -0.000 0.000 3/17280 850.0 0.033 0.033 0.129 -0.000 -0.000 0.000 3/17280 860.0 0.033 0.033 0.127 -0.000 -0.000 0.000 3/17280 870.0 0.032 0.032 0.126 -0.000 -0.000 0.000 3/17280 880.0 0.032 0.032 0.124 -0.000 -0.000 0.000 3/17280 890.0 0.032 0.032 0.123 -0.000 -0.000 0.000 3/17280 900.0 0.031 0.031 0.122 -0.000 -0.000 0.000 3/17280 910.0 0.031 0.031 0.120 -0.000 -0.000 0.000 3/17280 920.0 0.031 0.031 0.119 -0.000 -0.000 0.000 3/17280 930.0 0.030 0.030 0.118 -0.000 -0.000 0.000 3/17280 940.0 0.030 0.030 0.116 -0.000 -0.000 0.000 3/17280 950.0 0.030 0.030 0.115 -0.000 -0.000 0.000 3/17280 960.0 0.029 0.029 0.114 -0.000 -0.000 0.000 3/17280 970.0 0.029 0.029 0.113 -0.000 -0.000 0.000 3/17280 980.0 0.029 0.029 0.112 -0.000 -0.000 0.000 3/17280 990.0 0.028 0.028 0.111 -0.000 -0.000 0.000 3/17280 1000.0 0.028 0.028 0.110 -0.000 -0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m4412.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:00:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|