----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:48:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.053907960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.545377909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.418595990000000 Atomic positions (fractional): *1 S 0.84673452621407 0.57936407033368 0.53309206596002 32.065 2 S 0.15326547378593 0.07936407033368 0.46690793403998 32.065 3 S 0.65326547378593 0.07936407033368 0.03309206596002 32.065 4 S 0.34673452621407 0.57936407033368 0.96690793403998 32.065 *5 S 0.51203098856666 0.75000000000000 0.59123488511058 32.065 6 S 0.48796901143334 0.25000000000000 0.40876511488942 32.065 7 S 0.98796901143334 0.25000000000000 0.09123488511058 32.065 8 S 0.01203098856666 0.75000000000000 0.90876511488942 32.065 9 S 0.84673452621407 0.92063592966632 0.53309206596002 32.065 10 S 0.15326547378593 0.42063592966632 0.46690793403998 32.065 11 S 0.65326547378593 0.42063592966632 0.03309206596002 32.065 12 S 0.34673452621407 0.92063592966632 0.96690793403998 32.065 *13 S 0.68405605690714 0.75000000000000 0.25206523953829 32.065 14 S 0.18405605690714 0.75000000000000 0.24793476046171 32.065 15 S 0.81594394309286 0.25000000000000 0.75206523953829 32.065 16 S 0.31594394309286 0.25000000000000 0.74793476046171 32.065 *17 K 0.93764635640828 0.95601571219801 0.19935810993680 39.098 *18 K 0.35830183702873 0.25000000000000 0.07778922807344 39.098 19 K 0.85830183702873 0.25000000000000 0.42221077192656 39.098 20 K 0.14169816297127 0.75000000000000 0.57778922807344 39.098 21 K 0.93764635640828 0.54398428780199 0.19935810993680 39.098 22 K 0.06235364359172 0.04398428780199 0.80064189006320 39.098 23 K 0.56235364359172 0.04398428780199 0.69935810993680 39.098 24 K 0.43764635640828 0.54398428780199 0.30064189006320 39.098 25 K 0.43764635640828 0.95601571219801 0.30064189006320 39.098 26 K 0.06235364359172 0.45601571219801 0.80064189006320 39.098 27 K 0.56235364359172 0.45601571219801 0.69935810993680 39.098 28 K 0.64169816297127 0.75000000000000 0.92221077192656 39.098 *29 As 0.72414181284293 0.75000000000000 0.47974042230567 74.922 30 As 0.27585818715707 0.25000000000000 0.52025957769433 74.922 31 As 0.77585818715707 0.25000000000000 0.97974042230567 74.922 32 As 0.22414181284293 0.75000000000000 0.02025957769433 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.053907960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.545377909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.418595990000000 Atomic positions (fractional): *1 S 0.84673452621407 0.57936407033368 0.53309206596002 32.065 > 1 2 S 0.15326547378593 0.07936407033368 0.46690793403998 32.065 > 2 3 S 0.65326547378593 0.07936407033368 0.03309206596002 32.065 > 3 4 S 0.34673452621407 0.57936407033368 0.96690793403998 32.065 > 4 *5 S 0.51203098856666 0.75000000000000 0.59123488511058 32.065 > 5 6 S 0.48796901143334 0.25000000000000 0.40876511488942 32.065 > 6 7 S 0.98796901143334 0.25000000000000 0.09123488511058 32.065 > 7 8 S 0.01203098856666 0.75000000000000 0.90876511488942 32.065 > 8 9 S 0.84673452621407 0.92063592966632 0.53309206596002 32.065 > 9 10 S 0.15326547378593 0.42063592966632 0.46690793403998 32.065 > 10 11 S 0.65326547378593 0.42063592966632 0.03309206596002 32.065 > 11 12 S 0.34673452621407 0.92063592966632 0.96690793403998 32.065 > 12 *13 S 0.68405605690714 0.75000000000000 0.25206523953829 32.065 > 13 14 S 0.18405605690714 0.75000000000000 0.24793476046171 32.065 > 14 15 S 0.81594394309286 0.25000000000000 0.75206523953829 32.065 > 15 16 S 0.31594394309286 0.25000000000000 0.74793476046171 32.065 > 16 *17 K 0.93764635640828 0.95601571219801 0.19935810993680 39.098 > 17 *18 K 0.35830183702873 0.25000000000000 0.07778922807344 39.098 > 18 19 K 0.85830183702873 0.25000000000000 0.42221077192656 39.098 > 19 20 K 0.14169816297127 0.75000000000000 0.57778922807344 39.098 > 20 21 K 0.93764635640828 0.54398428780199 0.19935810993680 39.098 > 21 22 K 0.06235364359172 0.04398428780199 0.80064189006320 39.098 > 22 23 K 0.56235364359172 0.04398428780199 0.69935810993680 39.098 > 23 24 K 0.43764635640828 0.54398428780199 0.30064189006320 39.098 > 24 25 K 0.43764635640828 0.95601571219801 0.30064189006320 39.098 > 25 26 K 0.06235364359172 0.45601571219801 0.80064189006320 39.098 > 26 27 K 0.56235364359172 0.45601571219801 0.69935810993680 39.098 > 27 28 K 0.64169816297127 0.75000000000000 0.92221077192656 39.098 > 28 *29 As 0.72414181284293 0.75000000000000 0.47974042230567 74.922 > 29 30 As 0.27585818715707 0.25000000000000 0.52025957769433 74.922 > 30 31 As 0.77585818715707 0.25000000000000 0.97974042230567 74.922 > 31 32 As 0.22414181284293 0.75000000000000 0.02025957769433 74.922 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.107815920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.545377909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.837191980000000 Atomic positions (fractional): *1 S 0.42336726310704 0.57936407033368 0.26654603298001 32.065 > 1 2 S 0.92336726310704 0.57936407033368 0.26654603298001 32.065 > 1 3 S 0.42336726310704 0.57936407033368 0.76654603298001 32.065 > 1 4 S 0.92336726310704 0.57936407033368 0.76654603298001 32.065 > 1 5 S 0.07663273689296 0.07936407033368 0.23345396701999 32.065 > 2 6 S 0.57663273689296 0.07936407033368 0.23345396701999 32.065 > 2 7 S 0.07663273689296 0.07936407033368 0.73345396701999 32.065 > 2 8 S 0.57663273689296 0.07936407033368 0.73345396701999 32.065 > 2 9 S 0.32663273689296 0.07936407033368 0.01654603298001 32.065 > 3 10 S 0.82663273689296 0.07936407033368 0.01654603298001 32.065 > 3 11 S 0.32663273689296 0.07936407033368 0.51654603298001 32.065 > 3 12 S 0.82663273689296 0.07936407033368 0.51654603298001 32.065 > 3 13 S 0.17336726310704 0.57936407033368 0.48345396701999 32.065 > 4 14 S 0.67336726310704 0.57936407033368 0.48345396701999 32.065 > 4 15 S 0.17336726310704 0.57936407033368 0.98345396701999 32.065 > 4 16 S 0.67336726310704 0.57936407033368 0.98345396701999 32.065 > 4 *17 S 0.25601549428333 0.75000000000000 0.29561744255529 32.065 > 5 18 S 0.75601549428333 0.75000000000000 0.29561744255529 32.065 > 5 19 S 0.25601549428333 0.75000000000000 0.79561744255529 32.065 > 5 20 S 0.75601549428333 0.75000000000000 0.79561744255529 32.065 > 5 21 S 0.24398450571667 0.25000000000000 0.20438255744471 32.065 > 6 22 S 0.74398450571667 0.25000000000000 0.20438255744471 32.065 > 6 23 S 0.24398450571667 0.25000000000000 0.70438255744471 32.065 > 6 24 S 0.74398450571667 0.25000000000000 0.70438255744471 32.065 > 6 25 S 0.49398450571667 0.25000000000000 0.04561744255529 32.065 > 7 26 S 0.99398450571667 0.25000000000000 0.04561744255529 32.065 > 7 27 S 0.49398450571667 0.25000000000000 0.54561744255529 32.065 > 7 28 S 0.99398450571667 0.25000000000000 0.54561744255529 32.065 > 7 29 S 0.00601549428333 0.75000000000000 0.45438255744471 32.065 > 8 30 S 0.50601549428333 0.75000000000000 0.45438255744471 32.065 > 8 31 S 0.00601549428333 0.75000000000000 0.95438255744471 32.065 > 8 32 S 0.50601549428333 0.75000000000000 0.95438255744471 32.065 > 8 33 S 0.42336726310704 0.92063592966632 0.26654603298001 32.065 > 9 34 S 0.92336726310704 0.92063592966632 0.26654603298001 32.065 > 9 35 S 0.42336726310704 0.92063592966632 0.76654603298001 32.065 > 9 36 S 0.92336726310704 0.92063592966632 0.76654603298001 32.065 > 9 37 S 0.07663273689296 0.42063592966632 0.23345396701999 32.065 > 10 38 S 0.57663273689296 0.42063592966632 0.23345396701999 32.065 > 10 39 S 0.07663273689296 0.42063592966632 0.73345396701999 32.065 > 10 40 S 0.57663273689296 0.42063592966632 0.73345396701999 32.065 > 10 41 S 0.32663273689296 0.42063592966632 0.01654603298001 32.065 > 11 42 S 0.82663273689296 0.42063592966632 0.01654603298001 32.065 > 11 43 S 0.32663273689296 0.42063592966632 0.51654603298001 32.065 > 11 44 S 0.82663273689296 0.42063592966632 0.51654603298001 32.065 > 11 45 S 0.17336726310704 0.92063592966632 0.48345396701999 32.065 > 12 46 S 0.67336726310704 0.92063592966632 0.48345396701999 32.065 > 12 47 S 0.17336726310704 0.92063592966632 0.98345396701999 32.065 > 12 48 S 0.67336726310704 0.92063592966632 0.98345396701999 32.065 > 12 *49 S 0.34202802845357 0.75000000000000 0.12603261976915 32.065 > 13 50 S 0.84202802845357 0.75000000000000 0.12603261976915 32.065 > 13 51 S 0.34202802845357 0.75000000000000 0.62603261976915 32.065 > 13 52 S 0.84202802845357 0.75000000000000 0.62603261976915 32.065 > 13 53 S 0.09202802845357 0.75000000000000 0.12396738023085 32.065 > 14 54 S 0.59202802845357 0.75000000000000 0.12396738023085 32.065 > 14 55 S 0.09202802845357 0.75000000000000 0.62396738023085 32.065 > 14 56 S 0.59202802845357 0.75000000000000 0.62396738023085 32.065 > 14 57 S 0.40797197154643 0.25000000000000 0.37603261976915 32.065 > 15 58 S 0.90797197154643 0.25000000000000 0.37603261976915 32.065 > 15 59 S 0.40797197154643 0.25000000000000 0.87603261976915 32.065 > 15 60 S 0.90797197154643 0.25000000000000 0.87603261976915 32.065 > 15 61 S 0.15797197154643 0.25000000000000 0.37396738023085 32.065 > 16 62 S 0.65797197154643 0.25000000000000 0.37396738023085 32.065 > 16 63 S 0.15797197154643 0.25000000000000 0.87396738023085 32.065 > 16 64 S 0.65797197154643 0.25000000000000 0.87396738023085 32.065 > 16 *65 K 0.46882317820414 0.95601571219801 0.09967905496840 39.098 > 17 66 K 0.96882317820414 0.95601571219801 0.09967905496840 39.098 > 17 67 K 0.46882317820414 0.95601571219801 0.59967905496840 39.098 > 17 68 K 0.96882317820414 0.95601571219801 0.59967905496840 39.098 > 17 *69 K 0.17915091851436 0.25000000000000 0.03889461403672 39.098 > 18 70 K 0.67915091851436 0.25000000000000 0.03889461403672 39.098 > 18 71 K 0.17915091851436 0.25000000000000 0.53889461403672 39.098 > 18 72 K 0.67915091851436 0.25000000000000 0.53889461403672 39.098 > 18 73 K 0.42915091851436 0.25000000000000 0.21110538596328 39.098 > 19 74 K 0.92915091851436 0.25000000000000 0.21110538596328 39.098 > 19 75 K 0.42915091851436 0.25000000000000 0.71110538596328 39.098 > 19 76 K 0.92915091851436 0.25000000000000 0.71110538596328 39.098 > 19 77 K 0.07084908148564 0.75000000000000 0.28889461403672 39.098 > 20 78 K 0.57084908148564 0.75000000000000 0.28889461403672 39.098 > 20 79 K 0.07084908148564 0.75000000000000 0.78889461403672 39.098 > 20 80 K 0.57084908148564 0.75000000000000 0.78889461403672 39.098 > 20 81 K 0.46882317820414 0.54398428780199 0.09967905496840 39.098 > 21 82 K 0.96882317820414 0.54398428780199 0.09967905496840 39.098 > 21 83 K 0.46882317820414 0.54398428780199 0.59967905496840 39.098 > 21 84 K 0.96882317820414 0.54398428780199 0.59967905496840 39.098 > 21 85 K 0.03117682179586 0.04398428780199 0.40032094503160 39.098 > 22 86 K 0.53117682179586 0.04398428780199 0.40032094503160 39.098 > 22 87 K 0.03117682179586 0.04398428780199 0.90032094503160 39.098 > 22 88 K 0.53117682179586 0.04398428780199 0.90032094503160 39.098 > 22 89 K 0.28117682179586 0.04398428780199 0.34967905496840 39.098 > 23 90 K 0.78117682179586 0.04398428780199 0.34967905496840 39.098 > 23 91 K 0.28117682179586 0.04398428780199 0.84967905496840 39.098 > 23 92 K 0.78117682179586 0.04398428780199 0.84967905496840 39.098 > 23 93 K 0.21882317820414 0.54398428780199 0.15032094503160 39.098 > 24 94 K 0.71882317820414 0.54398428780199 0.15032094503160 39.098 > 24 95 K 0.21882317820414 0.54398428780199 0.65032094503160 39.098 > 24 96 K 0.71882317820414 0.54398428780199 0.65032094503160 39.098 > 24 97 K 0.21882317820414 0.95601571219801 0.15032094503160 39.098 > 25 98 K 0.71882317820414 0.95601571219801 0.15032094503160 39.098 > 25 99 K 0.21882317820414 0.95601571219801 0.65032094503160 39.098 > 25 100 K 0.71882317820414 0.95601571219801 0.65032094503160 39.098 > 25 101 K 0.03117682179586 0.45601571219801 0.40032094503160 39.098 > 26 102 K 0.53117682179586 0.45601571219801 0.40032094503160 39.098 > 26 103 K 0.03117682179586 0.45601571219801 0.90032094503160 39.098 > 26 104 K 0.53117682179586 0.45601571219801 0.90032094503160 39.098 > 26 105 K 0.28117682179586 0.45601571219801 0.34967905496840 39.098 > 27 106 K 0.78117682179586 0.45601571219801 0.34967905496840 39.098 > 27 107 K 0.28117682179586 0.45601571219801 0.84967905496840 39.098 > 27 108 K 0.78117682179586 0.45601571219801 0.84967905496840 39.098 > 27 109 K 0.32084908148564 0.75000000000000 0.46110538596328 39.098 > 28 110 K 0.82084908148564 0.75000000000000 0.46110538596328 39.098 > 28 111 K 0.32084908148564 0.75000000000000 0.96110538596328 39.098 > 28 112 K 0.82084908148564 0.75000000000000 0.96110538596328 39.098 > 28 *113 As 0.36207090642147 0.75000000000000 0.23987021115284 74.922 > 29 114 As 0.86207090642147 0.75000000000000 0.23987021115284 74.922 > 29 115 As 0.36207090642147 0.75000000000000 0.73987021115284 74.922 > 29 116 As 0.86207090642147 0.75000000000000 0.73987021115284 74.922 > 29 117 As 0.13792909357853 0.25000000000000 0.26012978884716 74.922 > 30 118 As 0.63792909357853 0.25000000000000 0.26012978884716 74.922 > 30 119 As 0.13792909357853 0.25000000000000 0.76012978884716 74.922 > 30 120 As 0.63792909357853 0.25000000000000 0.76012978884716 74.922 > 30 121 As 0.38792909357853 0.25000000000000 0.48987021115284 74.922 > 31 122 As 0.88792909357853 0.25000000000000 0.48987021115284 74.922 > 31 123 As 0.38792909357853 0.25000000000000 0.98987021115284 74.922 > 31 124 As 0.88792909357853 0.25000000000000 0.98987021115284 74.922 > 31 125 As 0.11207090642147 0.75000000000000 0.01012978884716 74.922 > 32 126 As 0.61207090642147 0.75000000000000 0.01012978884716 74.922 > 32 127 As 0.11207090642147 0.75000000000000 0.51012978884716 74.922 > 32 128 As 0.61207090642147 0.75000000000000 0.51012978884716 74.922 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0506566 0.0000000 0.0000000 0.0000000 4.1153439 0.0000000 0.0000000 0.0000000 3.7423121 -------------------------- Born effective charges -------------------------- 1 S -1.2716179 0.2407274 -0.3049133 0.3931720 -2.0138978 0.2732901 -0.2065197 0.2543361 -1.1794088 2 S -1.2716179 -0.2407274 -0.3049133 -0.3931720 -2.0138978 -0.2732901 -0.2065197 -0.2543361 -1.1794088 3 S -1.2716179 -0.2407274 0.3049133 -0.3931720 -2.0138978 0.2732901 0.2065197 0.2543361 -1.1794088 4 S -1.2716179 0.2407274 0.3049133 0.3931720 -2.0138978 -0.2732901 0.2065197 -0.2543361 -1.1794088 5 S -2.4044801 0.0000000 0.5215536 0.0000000 -1.3132937 0.0000000 0.4115774 0.0000000 -1.3751628 6 S -2.4044801 0.0000000 0.5215536 0.0000000 -1.3132937 0.0000000 0.4115774 0.0000000 -1.3751628 7 S -2.4044801 0.0000000 -0.5215536 0.0000000 -1.3132937 0.0000000 -0.4115774 0.0000000 -1.3751628 8 S -2.4044801 0.0000000 -0.5215536 0.0000000 -1.3132937 0.0000000 -0.4115774 0.0000000 -1.3751628 9 S -1.2716179 -0.2407274 -0.3049133 -0.3931720 -2.0138978 -0.2732901 -0.2065197 -0.2543361 -1.1794088 10 S -1.2716179 0.2407274 -0.3049133 0.3931720 -2.0138978 0.2732901 -0.2065197 0.2543361 -1.1794088 11 S -1.2716179 0.2407274 0.3049133 0.3931720 -2.0138978 -0.2732901 0.2065197 -0.2543361 -1.1794088 12 S -1.2716179 -0.2407274 0.3049133 -0.3931720 -2.0138978 0.2732901 0.2065197 0.2543361 -1.1794088 13 S -1.1205616 0.0000000 -0.3354387 0.0000000 -1.1290338 0.0000000 -0.1876150 0.0000000 -2.4794444 14 S -1.1205616 0.0000000 0.3354387 0.0000000 -1.1290338 0.0000000 0.1876150 0.0000000 -2.4794444 15 S -1.1205616 0.0000000 0.3354387 0.0000000 -1.1290338 0.0000000 0.1876150 0.0000000 -2.4794444 16 S -1.1205616 0.0000000 -0.3354387 0.0000000 -1.1290338 0.0000000 -0.1876150 0.0000000 -2.4794444 17 K 1.1182080 -0.2881776 -0.0003954 -0.0273090 1.2260184 -0.0584426 -0.0944475 -0.1120968 1.1062724 18 K 1.3888902 0.0000000 -0.0397232 0.0000000 1.1922061 0.0000000 0.0808998 0.0000000 1.4311708 19 K 1.3888902 0.0000000 0.0397232 0.0000000 1.1922061 0.0000000 -0.0808998 0.0000000 1.4311708 20 K 1.3888902 0.0000000 0.0397232 0.0000000 1.1922061 0.0000000 -0.0808998 0.0000000 1.4311708 21 K 1.1182080 0.2881776 -0.0003954 0.0273090 1.2260184 0.0584426 -0.0944475 0.1120968 1.1062724 22 K 1.1182080 -0.2881776 -0.0003954 -0.0273090 1.2260184 -0.0584426 -0.0944475 -0.1120968 1.1062724 23 K 1.1182080 -0.2881776 0.0003954 -0.0273090 1.2260184 0.0584426 0.0944475 0.1120968 1.1062724 24 K 1.1182080 0.2881776 0.0003954 0.0273090 1.2260184 -0.0584426 0.0944475 -0.1120968 1.1062724 25 K 1.1182080 -0.2881776 0.0003954 -0.0273090 1.2260184 0.0584426 0.0944475 0.1120968 1.1062724 26 K 1.1182080 0.2881776 -0.0003954 0.0273090 1.2260184 0.0584426 -0.0944475 0.1120968 1.1062724 27 K 1.1182080 0.2881776 0.0003954 0.0273090 1.2260184 -0.0584426 0.0944475 -0.1120968 1.1062724 28 K 1.3888902 0.0000000 -0.0397232 0.0000000 1.1922061 0.0000000 0.0808998 0.0000000 1.4311708 29 As 2.4429713 0.0000000 0.2120809 0.0000000 2.8258801 0.0000000 0.1141136 0.0000000 2.5697092 30 As 2.4429713 0.0000000 0.2120809 0.0000000 2.8258801 0.0000000 0.1141136 0.0000000 2.5697092 31 As 2.4429713 0.0000000 -0.2120809 0.0000000 2.8258801 0.0000000 -0.1141136 0.0000000 2.5697092 32 As 2.4429713 0.0000000 -0.2120809 0.0000000 2.8258801 0.0000000 -0.1141136 0.0000000 2.5697092 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.822 Solver_block: 200 / 480 - Time: 0.742 Solver_block: 300 / 480 - Time: 0.740 Solver_block: 400 / 480 - Time: 0.741 Solver_block: 480 / 480 - Time: 0.616 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.758 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:48:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:48:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.053907960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.545377909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.418595990000000 Atomic positions (fractional): 1 S 0.84673452621407 0.57936407033368 0.53309206596002 32.065 2 S 0.15326547378593 0.07936407033368 0.46690793403998 32.065 3 S 0.65326547378593 0.07936407033368 0.03309206596002 32.065 4 S 0.34673452621407 0.57936407033368 0.96690793403998 32.065 5 S 0.51203098856666 0.75000000000000 0.59123488511058 32.065 6 S 0.48796901143334 0.25000000000000 0.40876511488942 32.065 7 S 0.98796901143334 0.25000000000000 0.09123488511058 32.065 8 S 0.01203098856666 0.75000000000000 0.90876511488942 32.065 9 S 0.84673452621407 0.92063592966632 0.53309206596002 32.065 10 S 0.15326547378593 0.42063592966632 0.46690793403998 32.065 11 S 0.65326547378593 0.42063592966632 0.03309206596002 32.065 12 S 0.34673452621407 0.92063592966632 0.96690793403998 32.065 13 S 0.68405605690714 0.75000000000000 0.25206523953829 32.065 14 S 0.18405605690714 0.75000000000000 0.24793476046171 32.065 15 S 0.81594394309286 0.25000000000000 0.75206523953829 32.065 16 S 0.31594394309286 0.25000000000000 0.74793476046171 32.065 17 K 0.93764635640828 0.95601571219801 0.19935810993680 39.098 18 K 0.35830183702873 0.25000000000000 0.07778922807344 39.098 19 K 0.85830183702873 0.25000000000000 0.42221077192656 39.098 20 K 0.14169816297127 0.75000000000000 0.57778922807344 39.098 21 K 0.93764635640828 0.54398428780199 0.19935810993680 39.098 22 K 0.06235364359172 0.04398428780199 0.80064189006320 39.098 23 K 0.56235364359172 0.04398428780199 0.69935810993680 39.098 24 K 0.43764635640828 0.54398428780199 0.30064189006320 39.098 25 K 0.43764635640828 0.95601571219801 0.30064189006320 39.098 26 K 0.06235364359172 0.45601571219801 0.80064189006320 39.098 27 K 0.56235364359172 0.45601571219801 0.69935810993680 39.098 28 K 0.64169816297127 0.75000000000000 0.92221077192656 39.098 29 As 0.72414181284293 0.75000000000000 0.47974042230567 74.922 30 As 0.27585818715707 0.25000000000000 0.52025957769433 74.922 31 As 0.77585818715707 0.25000000000000 0.97974042230567 74.922 32 As 0.22414181284293 0.75000000000000 0.02025957769433 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.107815920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.545377909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.837191980000000 Atomic positions (fractional): 1 S 0.42336726310704 0.57936407033368 0.26654603298001 32.065 > 1 2 S 0.92336726310704 0.57936407033368 0.26654603298001 32.065 > 1 3 S 0.42336726310704 0.57936407033368 0.76654603298001 32.065 > 1 4 S 0.92336726310704 0.57936407033368 0.76654603298001 32.065 > 1 5 S 0.07663273689296 0.07936407033368 0.23345396701999 32.065 > 5 6 S 0.57663273689296 0.07936407033368 0.23345396701999 32.065 > 5 7 S 0.07663273689296 0.07936407033368 0.73345396701999 32.065 > 5 8 S 0.57663273689296 0.07936407033368 0.73345396701999 32.065 > 5 9 S 0.32663273689296 0.07936407033368 0.01654603298001 32.065 > 9 10 S 0.82663273689296 0.07936407033368 0.01654603298001 32.065 > 9 11 S 0.32663273689296 0.07936407033368 0.51654603298001 32.065 > 9 12 S 0.82663273689296 0.07936407033368 0.51654603298001 32.065 > 9 13 S 0.17336726310704 0.57936407033368 0.48345396701999 32.065 > 13 14 S 0.67336726310704 0.57936407033368 0.48345396701999 32.065 > 13 15 S 0.17336726310704 0.57936407033368 0.98345396701999 32.065 > 13 16 S 0.67336726310704 0.57936407033368 0.98345396701999 32.065 > 13 17 S 0.25601549428333 0.75000000000000 0.29561744255529 32.065 > 17 18 S 0.75601549428333 0.75000000000000 0.29561744255529 32.065 > 17 19 S 0.25601549428333 0.75000000000000 0.79561744255529 32.065 > 17 20 S 0.75601549428333 0.75000000000000 0.79561744255529 32.065 > 17 21 S 0.24398450571667 0.25000000000000 0.20438255744471 32.065 > 21 22 S 0.74398450571667 0.25000000000000 0.20438255744471 32.065 > 21 23 S 0.24398450571667 0.25000000000000 0.70438255744471 32.065 > 21 24 S 0.74398450571667 0.25000000000000 0.70438255744471 32.065 > 21 25 S 0.49398450571667 0.25000000000000 0.04561744255529 32.065 > 25 26 S 0.99398450571667 0.25000000000000 0.04561744255529 32.065 > 25 27 S 0.49398450571667 0.25000000000000 0.54561744255529 32.065 > 25 28 S 0.99398450571667 0.25000000000000 0.54561744255529 32.065 > 25 29 S 0.00601549428333 0.75000000000000 0.45438255744471 32.065 > 29 30 S 0.50601549428333 0.75000000000000 0.45438255744471 32.065 > 29 31 S 0.00601549428333 0.75000000000000 0.95438255744471 32.065 > 29 32 S 0.50601549428333 0.75000000000000 0.95438255744471 32.065 > 29 33 S 0.42336726310704 0.92063592966632 0.26654603298001 32.065 > 33 34 S 0.92336726310704 0.92063592966632 0.26654603298001 32.065 > 33 35 S 0.42336726310704 0.92063592966632 0.76654603298001 32.065 > 33 36 S 0.92336726310704 0.92063592966632 0.76654603298001 32.065 > 33 37 S 0.07663273689296 0.42063592966632 0.23345396701999 32.065 > 37 38 S 0.57663273689296 0.42063592966632 0.23345396701999 32.065 > 37 39 S 0.07663273689296 0.42063592966632 0.73345396701999 32.065 > 37 40 S 0.57663273689296 0.42063592966632 0.73345396701999 32.065 > 37 41 S 0.32663273689296 0.42063592966632 0.01654603298001 32.065 > 41 42 S 0.82663273689296 0.42063592966632 0.01654603298001 32.065 > 41 43 S 0.32663273689296 0.42063592966632 0.51654603298001 32.065 > 41 44 S 0.82663273689296 0.42063592966632 0.51654603298001 32.065 > 41 45 S 0.17336726310704 0.92063592966632 0.48345396701999 32.065 > 45 46 S 0.67336726310704 0.92063592966632 0.48345396701999 32.065 > 45 47 S 0.17336726310704 0.92063592966632 0.98345396701999 32.065 > 45 48 S 0.67336726310704 0.92063592966632 0.98345396701999 32.065 > 45 49 S 0.34202802845357 0.75000000000000 0.12603261976915 32.065 > 49 50 S 0.84202802845357 0.75000000000000 0.12603261976915 32.065 > 49 51 S 0.34202802845357 0.75000000000000 0.62603261976915 32.065 > 49 52 S 0.84202802845357 0.75000000000000 0.62603261976915 32.065 > 49 53 S 0.09202802845357 0.75000000000000 0.12396738023085 32.065 > 53 54 S 0.59202802845357 0.75000000000000 0.12396738023085 32.065 > 53 55 S 0.09202802845357 0.75000000000000 0.62396738023085 32.065 > 53 56 S 0.59202802845357 0.75000000000000 0.62396738023085 32.065 > 53 57 S 0.40797197154643 0.25000000000000 0.37603261976915 32.065 > 57 58 S 0.90797197154643 0.25000000000000 0.37603261976915 32.065 > 57 59 S 0.40797197154643 0.25000000000000 0.87603261976915 32.065 > 57 60 S 0.90797197154643 0.25000000000000 0.87603261976915 32.065 > 57 61 S 0.15797197154643 0.25000000000000 0.37396738023085 32.065 > 61 62 S 0.65797197154643 0.25000000000000 0.37396738023085 32.065 > 61 63 S 0.15797197154643 0.25000000000000 0.87396738023085 32.065 > 61 64 S 0.65797197154643 0.25000000000000 0.87396738023085 32.065 > 61 65 K 0.46882317820414 0.95601571219801 0.09967905496840 39.098 > 65 66 K 0.96882317820414 0.95601571219801 0.09967905496840 39.098 > 65 67 K 0.46882317820414 0.95601571219801 0.59967905496840 39.098 > 65 68 K 0.96882317820414 0.95601571219801 0.59967905496840 39.098 > 65 69 K 0.17915091851436 0.25000000000000 0.03889461403672 39.098 > 69 70 K 0.67915091851436 0.25000000000000 0.03889461403672 39.098 > 69 71 K 0.17915091851436 0.25000000000000 0.53889461403672 39.098 > 69 72 K 0.67915091851436 0.25000000000000 0.53889461403672 39.098 > 69 73 K 0.42915091851436 0.25000000000000 0.21110538596328 39.098 > 73 74 K 0.92915091851436 0.25000000000000 0.21110538596328 39.098 > 73 75 K 0.42915091851436 0.25000000000000 0.71110538596328 39.098 > 73 76 K 0.92915091851436 0.25000000000000 0.71110538596328 39.098 > 73 77 K 0.07084908148564 0.75000000000000 0.28889461403672 39.098 > 77 78 K 0.57084908148564 0.75000000000000 0.28889461403672 39.098 > 77 79 K 0.07084908148564 0.75000000000000 0.78889461403672 39.098 > 77 80 K 0.57084908148564 0.75000000000000 0.78889461403672 39.098 > 77 81 K 0.46882317820414 0.54398428780199 0.09967905496840 39.098 > 81 82 K 0.96882317820414 0.54398428780199 0.09967905496840 39.098 > 81 83 K 0.46882317820414 0.54398428780199 0.59967905496840 39.098 > 81 84 K 0.96882317820414 0.54398428780199 0.59967905496840 39.098 > 81 85 K 0.03117682179586 0.04398428780199 0.40032094503160 39.098 > 85 86 K 0.53117682179586 0.04398428780199 0.40032094503160 39.098 > 85 87 K 0.03117682179586 0.04398428780199 0.90032094503160 39.098 > 85 88 K 0.53117682179586 0.04398428780199 0.90032094503160 39.098 > 85 89 K 0.28117682179586 0.04398428780199 0.34967905496840 39.098 > 89 90 K 0.78117682179586 0.04398428780199 0.34967905496840 39.098 > 89 91 K 0.28117682179586 0.04398428780199 0.84967905496840 39.098 > 89 92 K 0.78117682179586 0.04398428780199 0.84967905496840 39.098 > 89 93 K 0.21882317820414 0.54398428780199 0.15032094503160 39.098 > 93 94 K 0.71882317820414 0.54398428780199 0.15032094503160 39.098 > 93 95 K 0.21882317820414 0.54398428780199 0.65032094503160 39.098 > 93 96 K 0.71882317820414 0.54398428780199 0.65032094503160 39.098 > 93 97 K 0.21882317820414 0.95601571219801 0.15032094503160 39.098 > 97 98 K 0.71882317820414 0.95601571219801 0.15032094503160 39.098 > 97 99 K 0.21882317820414 0.95601571219801 0.65032094503160 39.098 > 97 100 K 0.71882317820414 0.95601571219801 0.65032094503160 39.098 > 97 101 K 0.03117682179586 0.45601571219801 0.40032094503160 39.098 > 101 102 K 0.53117682179586 0.45601571219801 0.40032094503160 39.098 > 101 103 K 0.03117682179586 0.45601571219801 0.90032094503160 39.098 > 101 104 K 0.53117682179586 0.45601571219801 0.90032094503160 39.098 > 101 105 K 0.28117682179586 0.45601571219801 0.34967905496840 39.098 > 105 106 K 0.78117682179586 0.45601571219801 0.34967905496840 39.098 > 105 107 K 0.28117682179586 0.45601571219801 0.84967905496840 39.098 > 105 108 K 0.78117682179586 0.45601571219801 0.84967905496840 39.098 > 105 109 K 0.32084908148564 0.75000000000000 0.46110538596328 39.098 > 109 110 K 0.82084908148564 0.75000000000000 0.46110538596328 39.098 > 109 111 K 0.32084908148564 0.75000000000000 0.96110538596328 39.098 > 109 112 K 0.82084908148564 0.75000000000000 0.96110538596328 39.098 > 109 113 As 0.36207090642147 0.75000000000000 0.23987021115284 74.922 > 113 114 As 0.86207090642147 0.75000000000000 0.23987021115284 74.922 > 113 115 As 0.36207090642147 0.75000000000000 0.73987021115284 74.922 > 113 116 As 0.86207090642147 0.75000000000000 0.73987021115284 74.922 > 113 117 As 0.13792909357853 0.25000000000000 0.26012978884716 74.922 > 117 118 As 0.63792909357853 0.25000000000000 0.26012978884716 74.922 > 117 119 As 0.13792909357853 0.25000000000000 0.76012978884716 74.922 > 117 120 As 0.63792909357853 0.25000000000000 0.76012978884716 74.922 > 117 121 As 0.38792909357853 0.25000000000000 0.48987021115284 74.922 > 121 122 As 0.88792909357853 0.25000000000000 0.48987021115284 74.922 > 121 123 As 0.38792909357853 0.25000000000000 0.98987021115284 74.922 > 121 124 As 0.88792909357853 0.25000000000000 0.98987021115284 74.922 > 121 125 As 0.11207090642147 0.75000000000000 0.01012978884716 74.922 > 125 126 As 0.61207090642147 0.75000000000000 0.01012978884716 74.922 > 125 127 As 0.11207090642147 0.75000000000000 0.51012978884716 74.922 > 125 128 As 0.61207090642147 0.75000000000000 0.51012978884716 74.922 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0506566 0.0000000 0.0000000 0.0000000 4.1153439 0.0000000 0.0000000 0.0000000 3.7423121 -------------------------- Born effective charges -------------------------- 1 S -1.2716179 0.2407274 -0.3049133 0.3931720 -2.0138978 0.2732901 -0.2065197 0.2543361 -1.1794088 2 S -1.2716179 -0.2407274 -0.3049133 -0.3931720 -2.0138978 -0.2732901 -0.2065197 -0.2543361 -1.1794088 3 S -1.2716179 -0.2407274 0.3049133 -0.3931720 -2.0138978 0.2732901 0.2065197 0.2543361 -1.1794088 4 S -1.2716179 0.2407274 0.3049133 0.3931720 -2.0138978 -0.2732901 0.2065197 -0.2543361 -1.1794088 5 S -2.4044801 0.0000000 0.5215536 0.0000000 -1.3132937 0.0000000 0.4115774 0.0000000 -1.3751628 6 S -2.4044801 0.0000000 0.5215536 0.0000000 -1.3132937 0.0000000 0.4115774 0.0000000 -1.3751628 7 S -2.4044801 0.0000000 -0.5215536 0.0000000 -1.3132937 0.0000000 -0.4115774 0.0000000 -1.3751628 8 S -2.4044801 0.0000000 -0.5215536 0.0000000 -1.3132937 0.0000000 -0.4115774 0.0000000 -1.3751628 9 S -1.2716179 -0.2407274 -0.3049133 -0.3931720 -2.0138978 -0.2732901 -0.2065197 -0.2543361 -1.1794088 10 S -1.2716179 0.2407274 -0.3049133 0.3931720 -2.0138978 0.2732901 -0.2065197 0.2543361 -1.1794088 11 S -1.2716179 0.2407274 0.3049133 0.3931720 -2.0138978 -0.2732901 0.2065197 -0.2543361 -1.1794088 12 S -1.2716179 -0.2407274 0.3049133 -0.3931720 -2.0138978 0.2732901 0.2065197 0.2543361 -1.1794088 13 S -1.1205616 0.0000000 -0.3354387 0.0000000 -1.1290338 0.0000000 -0.1876150 0.0000000 -2.4794444 14 S -1.1205616 0.0000000 0.3354387 0.0000000 -1.1290338 0.0000000 0.1876150 0.0000000 -2.4794444 15 S -1.1205616 0.0000000 0.3354387 0.0000000 -1.1290338 0.0000000 0.1876150 0.0000000 -2.4794444 16 S -1.1205616 0.0000000 -0.3354387 0.0000000 -1.1290338 0.0000000 -0.1876150 0.0000000 -2.4794444 17 K 1.1182080 -0.2881776 -0.0003954 -0.0273090 1.2260184 -0.0584426 -0.0944475 -0.1120968 1.1062724 18 K 1.3888902 0.0000000 -0.0397232 0.0000000 1.1922061 0.0000000 0.0808998 0.0000000 1.4311708 19 K 1.3888902 0.0000000 0.0397232 0.0000000 1.1922061 0.0000000 -0.0808998 0.0000000 1.4311708 20 K 1.3888902 0.0000000 0.0397232 0.0000000 1.1922061 0.0000000 -0.0808998 0.0000000 1.4311708 21 K 1.1182080 0.2881776 -0.0003954 0.0273090 1.2260184 0.0584426 -0.0944475 0.1120968 1.1062724 22 K 1.1182080 -0.2881776 -0.0003954 -0.0273090 1.2260184 -0.0584426 -0.0944475 -0.1120968 1.1062724 23 K 1.1182080 -0.2881776 0.0003954 -0.0273090 1.2260184 0.0584426 0.0944475 0.1120968 1.1062724 24 K 1.1182080 0.2881776 0.0003954 0.0273090 1.2260184 -0.0584426 0.0944475 -0.1120968 1.1062724 25 K 1.1182080 -0.2881776 0.0003954 -0.0273090 1.2260184 0.0584426 0.0944475 0.1120968 1.1062724 26 K 1.1182080 0.2881776 -0.0003954 0.0273090 1.2260184 0.0584426 -0.0944475 0.1120968 1.1062724 27 K 1.1182080 0.2881776 0.0003954 0.0273090 1.2260184 -0.0584426 0.0944475 -0.1120968 1.1062724 28 K 1.3888902 0.0000000 -0.0397232 0.0000000 1.1922061 0.0000000 0.0808998 0.0000000 1.4311708 29 As 2.4429713 0.0000000 0.2120809 0.0000000 2.8258801 0.0000000 0.1141136 0.0000000 2.5697092 30 As 2.4429713 0.0000000 0.2120809 0.0000000 2.8258801 0.0000000 0.1141136 0.0000000 2.5697092 31 As 2.4429713 0.0000000 -0.2120809 0.0000000 2.8258801 0.0000000 -0.1141136 0.0000000 2.5697092 32 As 2.4429713 0.0000000 -0.2120809 0.0000000 2.8258801 0.0000000 -0.1141136 0.0000000 2.5697092 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, 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[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:49:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:49:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.053907960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.545377909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.418595990000000 Atomic positions (fractional): 1 S 0.84673452621407 0.57936407033368 0.53309206596002 32.065 2 S 0.15326547378593 0.07936407033368 0.46690793403998 32.065 3 S 0.65326547378593 0.07936407033368 0.03309206596002 32.065 4 S 0.34673452621407 0.57936407033368 0.96690793403998 32.065 5 S 0.51203098856666 0.75000000000000 0.59123488511058 32.065 6 S 0.48796901143334 0.25000000000000 0.40876511488942 32.065 7 S 0.98796901143334 0.25000000000000 0.09123488511058 32.065 8 S 0.01203098856666 0.75000000000000 0.90876511488942 32.065 9 S 0.84673452621407 0.92063592966632 0.53309206596002 32.065 10 S 0.15326547378593 0.42063592966632 0.46690793403998 32.065 11 S 0.65326547378593 0.42063592966632 0.03309206596002 32.065 12 S 0.34673452621407 0.92063592966632 0.96690793403998 32.065 13 S 0.68405605690714 0.75000000000000 0.25206523953829 32.065 14 S 0.18405605690714 0.75000000000000 0.24793476046171 32.065 15 S 0.81594394309286 0.25000000000000 0.75206523953829 32.065 16 S 0.31594394309286 0.25000000000000 0.74793476046171 32.065 17 K 0.93764635640828 0.95601571219801 0.19935810993680 39.098 18 K 0.35830183702873 0.25000000000000 0.07778922807344 39.098 19 K 0.85830183702873 0.25000000000000 0.42221077192656 39.098 20 K 0.14169816297127 0.75000000000000 0.57778922807344 39.098 21 K 0.93764635640828 0.54398428780199 0.19935810993680 39.098 22 K 0.06235364359172 0.04398428780199 0.80064189006320 39.098 23 K 0.56235364359172 0.04398428780199 0.69935810993680 39.098 24 K 0.43764635640828 0.54398428780199 0.30064189006320 39.098 25 K 0.43764635640828 0.95601571219801 0.30064189006320 39.098 26 K 0.06235364359172 0.45601571219801 0.80064189006320 39.098 27 K 0.56235364359172 0.45601571219801 0.69935810993680 39.098 28 K 0.64169816297127 0.75000000000000 0.92221077192656 39.098 29 As 0.72414181284293 0.75000000000000 0.47974042230567 74.922 30 As 0.27585818715707 0.25000000000000 0.52025957769433 74.922 31 As 0.77585818715707 0.25000000000000 0.97974042230567 74.922 32 As 0.22414181284293 0.75000000000000 0.02025957769433 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.107815920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.545377909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.837191980000000 Atomic positions (fractional): 1 S 0.42336726310704 0.57936407033368 0.26654603298001 32.065 > 1 2 S 0.92336726310704 0.57936407033368 0.26654603298001 32.065 > 1 3 S 0.42336726310704 0.57936407033368 0.76654603298001 32.065 > 1 4 S 0.92336726310704 0.57936407033368 0.76654603298001 32.065 > 1 5 S 0.07663273689296 0.07936407033368 0.23345396701999 32.065 > 5 6 S 0.57663273689296 0.07936407033368 0.23345396701999 32.065 > 5 7 S 0.07663273689296 0.07936407033368 0.73345396701999 32.065 > 5 8 S 0.57663273689296 0.07936407033368 0.73345396701999 32.065 > 5 9 S 0.32663273689296 0.07936407033368 0.01654603298001 32.065 > 9 10 S 0.82663273689296 0.07936407033368 0.01654603298001 32.065 > 9 11 S 0.32663273689296 0.07936407033368 0.51654603298001 32.065 > 9 12 S 0.82663273689296 0.07936407033368 0.51654603298001 32.065 > 9 13 S 0.17336726310704 0.57936407033368 0.48345396701999 32.065 > 13 14 S 0.67336726310704 0.57936407033368 0.48345396701999 32.065 > 13 15 S 0.17336726310704 0.57936407033368 0.98345396701999 32.065 > 13 16 S 0.67336726310704 0.57936407033368 0.98345396701999 32.065 > 13 17 S 0.25601549428333 0.75000000000000 0.29561744255529 32.065 > 17 18 S 0.75601549428333 0.75000000000000 0.29561744255529 32.065 > 17 19 S 0.25601549428333 0.75000000000000 0.79561744255529 32.065 > 17 20 S 0.75601549428333 0.75000000000000 0.79561744255529 32.065 > 17 21 S 0.24398450571667 0.25000000000000 0.20438255744471 32.065 > 21 22 S 0.74398450571667 0.25000000000000 0.20438255744471 32.065 > 21 23 S 0.24398450571667 0.25000000000000 0.70438255744471 32.065 > 21 24 S 0.74398450571667 0.25000000000000 0.70438255744471 32.065 > 21 25 S 0.49398450571667 0.25000000000000 0.04561744255529 32.065 > 25 26 S 0.99398450571667 0.25000000000000 0.04561744255529 32.065 > 25 27 S 0.49398450571667 0.25000000000000 0.54561744255529 32.065 > 25 28 S 0.99398450571667 0.25000000000000 0.54561744255529 32.065 > 25 29 S 0.00601549428333 0.75000000000000 0.45438255744471 32.065 > 29 30 S 0.50601549428333 0.75000000000000 0.45438255744471 32.065 > 29 31 S 0.00601549428333 0.75000000000000 0.95438255744471 32.065 > 29 32 S 0.50601549428333 0.75000000000000 0.95438255744471 32.065 > 29 33 S 0.42336726310704 0.92063592966632 0.26654603298001 32.065 > 33 34 S 0.92336726310704 0.92063592966632 0.26654603298001 32.065 > 33 35 S 0.42336726310704 0.92063592966632 0.76654603298001 32.065 > 33 36 S 0.92336726310704 0.92063592966632 0.76654603298001 32.065 > 33 37 S 0.07663273689296 0.42063592966632 0.23345396701999 32.065 > 37 38 S 0.57663273689296 0.42063592966632 0.23345396701999 32.065 > 37 39 S 0.07663273689296 0.42063592966632 0.73345396701999 32.065 > 37 40 S 0.57663273689296 0.42063592966632 0.73345396701999 32.065 > 37 41 S 0.32663273689296 0.42063592966632 0.01654603298001 32.065 > 41 42 S 0.82663273689296 0.42063592966632 0.01654603298001 32.065 > 41 43 S 0.32663273689296 0.42063592966632 0.51654603298001 32.065 > 41 44 S 0.82663273689296 0.42063592966632 0.51654603298001 32.065 > 41 45 S 0.17336726310704 0.92063592966632 0.48345396701999 32.065 > 45 46 S 0.67336726310704 0.92063592966632 0.48345396701999 32.065 > 45 47 S 0.17336726310704 0.92063592966632 0.98345396701999 32.065 > 45 48 S 0.67336726310704 0.92063592966632 0.98345396701999 32.065 > 45 49 S 0.34202802845357 0.75000000000000 0.12603261976915 32.065 > 49 50 S 0.84202802845357 0.75000000000000 0.12603261976915 32.065 > 49 51 S 0.34202802845357 0.75000000000000 0.62603261976915 32.065 > 49 52 S 0.84202802845357 0.75000000000000 0.62603261976915 32.065 > 49 53 S 0.09202802845357 0.75000000000000 0.12396738023085 32.065 > 53 54 S 0.59202802845357 0.75000000000000 0.12396738023085 32.065 > 53 55 S 0.09202802845357 0.75000000000000 0.62396738023085 32.065 > 53 56 S 0.59202802845357 0.75000000000000 0.62396738023085 32.065 > 53 57 S 0.40797197154643 0.25000000000000 0.37603261976915 32.065 > 57 58 S 0.90797197154643 0.25000000000000 0.37603261976915 32.065 > 57 59 S 0.40797197154643 0.25000000000000 0.87603261976915 32.065 > 57 60 S 0.90797197154643 0.25000000000000 0.87603261976915 32.065 > 57 61 S 0.15797197154643 0.25000000000000 0.37396738023085 32.065 > 61 62 S 0.65797197154643 0.25000000000000 0.37396738023085 32.065 > 61 63 S 0.15797197154643 0.25000000000000 0.87396738023085 32.065 > 61 64 S 0.65797197154643 0.25000000000000 0.87396738023085 32.065 > 61 65 K 0.46882317820414 0.95601571219801 0.09967905496840 39.098 > 65 66 K 0.96882317820414 0.95601571219801 0.09967905496840 39.098 > 65 67 K 0.46882317820414 0.95601571219801 0.59967905496840 39.098 > 65 68 K 0.96882317820414 0.95601571219801 0.59967905496840 39.098 > 65 69 K 0.17915091851436 0.25000000000000 0.03889461403672 39.098 > 69 70 K 0.67915091851436 0.25000000000000 0.03889461403672 39.098 > 69 71 K 0.17915091851436 0.25000000000000 0.53889461403672 39.098 > 69 72 K 0.67915091851436 0.25000000000000 0.53889461403672 39.098 > 69 73 K 0.42915091851436 0.25000000000000 0.21110538596328 39.098 > 73 74 K 0.92915091851436 0.25000000000000 0.21110538596328 39.098 > 73 75 K 0.42915091851436 0.25000000000000 0.71110538596328 39.098 > 73 76 K 0.92915091851436 0.25000000000000 0.71110538596328 39.098 > 73 77 K 0.07084908148564 0.75000000000000 0.28889461403672 39.098 > 77 78 K 0.57084908148564 0.75000000000000 0.28889461403672 39.098 > 77 79 K 0.07084908148564 0.75000000000000 0.78889461403672 39.098 > 77 80 K 0.57084908148564 0.75000000000000 0.78889461403672 39.098 > 77 81 K 0.46882317820414 0.54398428780199 0.09967905496840 39.098 > 81 82 K 0.96882317820414 0.54398428780199 0.09967905496840 39.098 > 81 83 K 0.46882317820414 0.54398428780199 0.59967905496840 39.098 > 81 84 K 0.96882317820414 0.54398428780199 0.59967905496840 39.098 > 81 85 K 0.03117682179586 0.04398428780199 0.40032094503160 39.098 > 85 86 K 0.53117682179586 0.04398428780199 0.40032094503160 39.098 > 85 87 K 0.03117682179586 0.04398428780199 0.90032094503160 39.098 > 85 88 K 0.53117682179586 0.04398428780199 0.90032094503160 39.098 > 85 89 K 0.28117682179586 0.04398428780199 0.34967905496840 39.098 > 89 90 K 0.78117682179586 0.04398428780199 0.34967905496840 39.098 > 89 91 K 0.28117682179586 0.04398428780199 0.84967905496840 39.098 > 89 92 K 0.78117682179586 0.04398428780199 0.84967905496840 39.098 > 89 93 K 0.21882317820414 0.54398428780199 0.15032094503160 39.098 > 93 94 K 0.71882317820414 0.54398428780199 0.15032094503160 39.098 > 93 95 K 0.21882317820414 0.54398428780199 0.65032094503160 39.098 > 93 96 K 0.71882317820414 0.54398428780199 0.65032094503160 39.098 > 93 97 K 0.21882317820414 0.95601571219801 0.15032094503160 39.098 > 97 98 K 0.71882317820414 0.95601571219801 0.15032094503160 39.098 > 97 99 K 0.21882317820414 0.95601571219801 0.65032094503160 39.098 > 97 100 K 0.71882317820414 0.95601571219801 0.65032094503160 39.098 > 97 101 K 0.03117682179586 0.45601571219801 0.40032094503160 39.098 > 101 102 K 0.53117682179586 0.45601571219801 0.40032094503160 39.098 > 101 103 K 0.03117682179586 0.45601571219801 0.90032094503160 39.098 > 101 104 K 0.53117682179586 0.45601571219801 0.90032094503160 39.098 > 101 105 K 0.28117682179586 0.45601571219801 0.34967905496840 39.098 > 105 106 K 0.78117682179586 0.45601571219801 0.34967905496840 39.098 > 105 107 K 0.28117682179586 0.45601571219801 0.84967905496840 39.098 > 105 108 K 0.78117682179586 0.45601571219801 0.84967905496840 39.098 > 105 109 K 0.32084908148564 0.75000000000000 0.46110538596328 39.098 > 109 110 K 0.82084908148564 0.75000000000000 0.46110538596328 39.098 > 109 111 K 0.32084908148564 0.75000000000000 0.96110538596328 39.098 > 109 112 K 0.82084908148564 0.75000000000000 0.96110538596328 39.098 > 109 113 As 0.36207090642147 0.75000000000000 0.23987021115284 74.922 > 113 114 As 0.86207090642147 0.75000000000000 0.23987021115284 74.922 > 113 115 As 0.36207090642147 0.75000000000000 0.73987021115284 74.922 > 113 116 As 0.86207090642147 0.75000000000000 0.73987021115284 74.922 > 113 117 As 0.13792909357853 0.25000000000000 0.26012978884716 74.922 > 117 118 As 0.63792909357853 0.25000000000000 0.26012978884716 74.922 > 117 119 As 0.13792909357853 0.25000000000000 0.76012978884716 74.922 > 117 120 As 0.63792909357853 0.25000000000000 0.76012978884716 74.922 > 117 121 As 0.38792909357853 0.25000000000000 0.48987021115284 74.922 > 121 122 As 0.88792909357853 0.25000000000000 0.48987021115284 74.922 > 121 123 As 0.38792909357853 0.25000000000000 0.98987021115284 74.922 > 121 124 As 0.88792909357853 0.25000000000000 0.98987021115284 74.922 > 121 125 As 0.11207090642147 0.75000000000000 0.01012978884716 74.922 > 125 126 As 0.61207090642147 0.75000000000000 0.01012978884716 74.922 > 125 127 As 0.11207090642147 0.75000000000000 0.51012978884716 74.922 > 125 128 As 0.61207090642147 0.75000000000000 0.51012978884716 74.922 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0506566 0.0000000 0.0000000 0.0000000 4.1153439 0.0000000 0.0000000 0.0000000 3.7423121 -------------------------- Born effective charges -------------------------- 1 S -1.2716179 0.2407274 -0.3049133 0.3931720 -2.0138978 0.2732901 -0.2065197 0.2543361 -1.1794088 2 S -1.2716179 -0.2407274 -0.3049133 -0.3931720 -2.0138978 -0.2732901 -0.2065197 -0.2543361 -1.1794088 3 S -1.2716179 -0.2407274 0.3049133 -0.3931720 -2.0138978 0.2732901 0.2065197 0.2543361 -1.1794088 4 S -1.2716179 0.2407274 0.3049133 0.3931720 -2.0138978 -0.2732901 0.2065197 -0.2543361 -1.1794088 5 S -2.4044801 0.0000000 0.5215536 0.0000000 -1.3132937 0.0000000 0.4115774 0.0000000 -1.3751628 6 S -2.4044801 0.0000000 0.5215536 0.0000000 -1.3132937 0.0000000 0.4115774 0.0000000 -1.3751628 7 S -2.4044801 0.0000000 -0.5215536 0.0000000 -1.3132937 0.0000000 -0.4115774 0.0000000 -1.3751628 8 S -2.4044801 0.0000000 -0.5215536 0.0000000 -1.3132937 0.0000000 -0.4115774 0.0000000 -1.3751628 9 S -1.2716179 -0.2407274 -0.3049133 -0.3931720 -2.0138978 -0.2732901 -0.2065197 -0.2543361 -1.1794088 10 S -1.2716179 0.2407274 -0.3049133 0.3931720 -2.0138978 0.2732901 -0.2065197 0.2543361 -1.1794088 11 S -1.2716179 0.2407274 0.3049133 0.3931720 -2.0138978 -0.2732901 0.2065197 -0.2543361 -1.1794088 12 S -1.2716179 -0.2407274 0.3049133 -0.3931720 -2.0138978 0.2732901 0.2065197 0.2543361 -1.1794088 13 S -1.1205616 0.0000000 -0.3354387 0.0000000 -1.1290338 0.0000000 -0.1876150 0.0000000 -2.4794444 14 S -1.1205616 0.0000000 0.3354387 0.0000000 -1.1290338 0.0000000 0.1876150 0.0000000 -2.4794444 15 S -1.1205616 0.0000000 0.3354387 0.0000000 -1.1290338 0.0000000 0.1876150 0.0000000 -2.4794444 16 S -1.1205616 0.0000000 -0.3354387 0.0000000 -1.1290338 0.0000000 -0.1876150 0.0000000 -2.4794444 17 K 1.1182080 -0.2881776 -0.0003954 -0.0273090 1.2260184 -0.0584426 -0.0944475 -0.1120968 1.1062724 18 K 1.3888902 0.0000000 -0.0397232 0.0000000 1.1922061 0.0000000 0.0808998 0.0000000 1.4311708 19 K 1.3888902 0.0000000 0.0397232 0.0000000 1.1922061 0.0000000 -0.0808998 0.0000000 1.4311708 20 K 1.3888902 0.0000000 0.0397232 0.0000000 1.1922061 0.0000000 -0.0808998 0.0000000 1.4311708 21 K 1.1182080 0.2881776 -0.0003954 0.0273090 1.2260184 0.0584426 -0.0944475 0.1120968 1.1062724 22 K 1.1182080 -0.2881776 -0.0003954 -0.0273090 1.2260184 -0.0584426 -0.0944475 -0.1120968 1.1062724 23 K 1.1182080 -0.2881776 0.0003954 -0.0273090 1.2260184 0.0584426 0.0944475 0.1120968 1.1062724 24 K 1.1182080 0.2881776 0.0003954 0.0273090 1.2260184 -0.0584426 0.0944475 -0.1120968 1.1062724 25 K 1.1182080 -0.2881776 0.0003954 -0.0273090 1.2260184 0.0584426 0.0944475 0.1120968 1.1062724 26 K 1.1182080 0.2881776 -0.0003954 0.0273090 1.2260184 0.0584426 -0.0944475 0.1120968 1.1062724 27 K 1.1182080 0.2881776 0.0003954 0.0273090 1.2260184 -0.0584426 0.0944475 -0.1120968 1.1062724 28 K 1.3888902 0.0000000 -0.0397232 0.0000000 1.1922061 0.0000000 0.0808998 0.0000000 1.4311708 29 As 2.4429713 0.0000000 0.2120809 0.0000000 2.8258801 0.0000000 0.1141136 0.0000000 2.5697092 30 As 2.4429713 0.0000000 0.2120809 0.0000000 2.8258801 0.0000000 0.1141136 0.0000000 2.5697092 31 As 2.4429713 0.0000000 -0.2120809 0.0000000 2.8258801 0.0000000 -0.1141136 0.0000000 2.5697092 32 As 2.4429713 0.0000000 -0.2120809 0.0000000 2.8258801 0.0000000 -0.1141136 0.0000000 2.5697092 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) 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 ... [ 6 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 283, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 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 1.313 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.606 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.461 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.504 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.817 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.863 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 5.203 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.428 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000 5.528 ( 0.000 0.000 0.000) 0.000 5.574 ( 0.000 0.000 0.000) 0.000 6.162 ( 0.000 0.000 0.000) 0.000 6.187 ( 0.000 0.000 0.000) 0.000 6.205 ( 0.000 0.000 0.000) 0.000 6.231 ( 0.000 0.000 0.000) 0.000 6.267 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 6.317 ( 0.000 0.000 0.000) 0.000 6.319 ( 0.000 0.000 0.000) 0.000 6.354 ( 0.000 0.000 0.000) 0.000 6.377 ( 0.000 0.000 0.000) 0.000 6.506 ( 0.000 0.000 0.000) 0.000 6.614 ( 0.000 0.000 0.000) 0.000 10.938 ( 0.000 0.000 0.000) 0.000 10.961 ( 0.000 0.000 0.000) 0.000 10.994 ( 0.000 0.000 0.000) 0.000 11.017 ( 0.000 0.000 0.000) 0.000 11.681 ( 0.000 0.000 0.000) 0.000 11.751 ( 0.000 0.000 0.000) 0.000 11.787 ( 0.000 0.000 0.000) 0.000 11.866 ( 0.000 0.000 0.000) 0.000 11.877 ( 0.000 0.000 0.000) 0.000 11.921 ( 0.000 0.000 0.000) 0.000 11.928 ( 0.000 0.000 0.000) 0.000 11.995 ( 0.000 0.000 0.000) 0.000 12.145 ( 0.000 0.000 0.000) 0.000 12.159 ( 0.000 0.000 0.000) 0.000 12.265 ( 0.000 0.000 0.000) 0.000 12.374 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.17 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 18.737 0.000 0.000) 18.737 0.444 ( 23.472 0.000 0.000) 23.472 0.647 ( 34.157 0.000 0.000) 34.157 1.327 ( 1.724 0.000 0.000) 1.724 1.347 ( 1.276 0.000 0.000) 1.276 1.424 ( 9.250 0.000 0.000) 9.250 1.519 ( -1.204 0.000 0.000) 1.204 1.527 ( -6.447 0.000 0.000) 6.447 1.554 ( -10.489 0.000 0.000) 10.489 1.579 ( 4.121 0.000 0.000) 4.121 1.598 ( -2.962 0.000 0.000) 2.962 1.620 ( -1.417 0.000 0.000) 1.417 1.698 ( 4.864 0.000 0.000) 4.864 1.847 ( 1.847 0.000 0.000) 1.847 1.910 ( 5.988 0.000 0.000) 5.988 1.930 ( -1.402 0.000 0.000) 1.402 1.985 ( -2.505 0.000 0.000) 2.505 2.068 ( -1.003 0.000 0.000) 1.003 2.118 ( -8.420 0.000 0.000) 8.420 2.194 ( 5.415 0.000 0.000) 5.415 2.224 ( 5.026 0.000 0.000) 5.026 2.342 ( -0.069 0.000 0.000) 0.069 2.510 ( -2.850 0.000 0.000) 2.850 2.521 ( 3.726 0.000 0.000) 3.726 2.541 ( -3.238 0.000 0.000) 3.238 2.654 ( 0.487 0.000 0.000) 0.487 2.656 ( 4.245 0.000 0.000) 4.245 2.725 ( -2.213 0.000 0.000) 2.213 2.865 ( 1.200 0.000 0.000) 1.200 2.903 ( -4.277 0.000 0.000) 4.277 2.983 ( 9.878 0.000 0.000) 9.878 3.002 ( -5.656 0.000 0.000) 5.656 3.008 ( -5.320 0.000 0.000) 5.320 3.051 ( 2.172 0.000 0.000) 2.172 3.087 ( -5.752 0.000 0.000) 5.752 3.154 ( -4.021 0.000 0.000) 4.021 3.174 ( -0.901 0.000 0.000) 0.901 3.209 ( -1.752 0.000 0.000) 1.752 3.217 ( 3.473 0.000 0.000) 3.473 3.279 ( 1.076 0.000 0.000) 1.076 3.306 ( 0.526 0.000 0.000) 0.526 3.495 ( 2.336 0.000 0.000) 2.336 3.504 ( -3.906 0.000 0.000) 3.906 3.506 ( 0.002 0.000 0.000) 0.002 3.566 ( -0.265 0.000 0.000) 0.265 3.605 ( 0.421 0.000 0.000) 0.421 3.613 ( -0.566 0.000 0.000) 0.566 3.679 ( -3.203 0.000 0.000) 3.203 3.783 ( -6.160 0.000 0.000) 6.160 3.798 ( -2.002 0.000 0.000) 2.002 3.866 ( 2.165 0.000 0.000) 2.165 3.935 ( 0.918 0.000 0.000) 0.918 3.962 ( 0.999 0.000 0.000) 0.999 4.019 ( 3.605 0.000 0.000) 3.605 4.033 ( 3.695 0.000 0.000) 3.695 4.068 ( -0.973 0.000 0.000) 0.973 4.214 ( 0.235 0.000 0.000) 0.235 4.361 ( 1.092 0.000 0.000) 1.092 4.395 ( -1.958 0.000 0.000) 1.958 4.586 ( -2.168 0.000 0.000) 2.168 5.148 ( 3.495 0.000 0.000) 3.495 5.220 ( 1.826 0.000 0.000) 1.826 5.324 ( 1.712 0.000 0.000) 1.712 5.443 ( -1.652 0.000 0.000) 1.652 5.451 ( 2.168 0.000 0.000) 2.168 5.501 ( 1.454 0.000 0.000) 1.454 5.504 ( -2.536 0.000 0.000) 2.536 5.559 ( -1.539 0.000 0.000) 1.539 6.173 ( -1.313 0.000 0.000) 1.313 6.186 ( 2.497 0.000 0.000) 2.497 6.205 ( -2.127 0.000 0.000) 2.127 6.236 ( 0.550 0.000 0.000) 0.550 6.265 ( -0.287 0.000 0.000) 0.287 6.287 ( 1.370 0.000 0.000) 1.370 6.325 ( 0.575 0.000 0.000) 0.575 6.345 ( -0.919 0.000 0.000) 0.919 6.373 ( -0.449 0.000 0.000) 0.449 6.486 ( -2.197 0.000 0.000) 2.197 6.624 ( 0.839 0.000 0.000) 0.839 6.644 ( -0.826 0.000 0.000) 0.826 10.941 ( 0.238 0.000 0.000) 0.238 10.961 ( -0.032 0.000 0.000) 0.032 10.994 ( 0.119 0.000 0.000) 0.119 11.038 ( -0.652 0.000 0.000) 0.652 11.690 ( 0.946 0.000 0.000) 0.946 11.781 ( -0.622 0.000 0.000) 0.622 11.863 ( -0.270 0.000 0.000) 0.270 11.880 ( 0.290 0.000 0.000) 0.290 11.909 ( -1.105 0.000 0.000) 1.105 11.924 ( -0.379 0.000 0.000) 0.379 11.995 ( 0.032 0.000 0.000) 0.032 12.002 ( 0.163 0.000 0.000) 0.163 12.155 ( 1.068 0.000 0.000) 1.068 12.259 ( -0.677 0.000 0.000) 0.677 12.390 ( 1.593 0.000 0.000) 1.593 12.539 ( -0.978 0.000 0.000) 0.978 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.33 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 18.093 0.000 0.000) 18.093 0.851 ( 20.391 0.000 0.000) 20.391 1.234 ( 28.568 0.000 0.000) 28.568 1.311 ( -14.971 0.000 0.000) 14.971 1.368 ( -3.373 0.000 0.000) 3.373 1.376 ( 1.736 0.000 0.000) 1.736 1.398 ( -0.705 0.000 0.000) 0.705 1.494 ( -3.443 0.000 0.000) 3.443 1.529 ( -3.836 0.000 0.000) 3.836 1.585 ( -0.737 0.000 0.000) 0.737 1.618 ( 9.502 0.000 0.000) 9.502 1.680 ( 6.472 0.000 0.000) 6.472 1.787 ( 3.924 0.000 0.000) 3.924 1.843 ( -11.949 0.000 0.000) 11.949 1.892 ( 1.176 0.000 0.000) 1.176 1.916 ( 0.234 0.000 0.000) 0.234 2.026 ( 5.977 0.000 0.000) 5.977 2.045 ( -0.712 0.000 0.000) 0.712 2.056 ( 1.962 0.000 0.000) 1.962 2.177 ( -8.942 0.000 0.000) 8.942 2.289 ( 4.278 0.000 0.000) 4.278 2.408 ( 3.109 0.000 0.000) 3.109 2.446 ( -4.043 0.000 0.000) 4.043 2.454 ( -5.334 0.000 0.000) 5.334 2.617 ( 6.291 0.000 0.000) 6.291 2.688 ( 2.986 0.000 0.000) 2.986 2.691 ( -0.152 0.000 0.000) 0.152 2.750 ( 4.436 0.000 0.000) 4.436 2.799 ( -5.641 0.000 0.000) 5.641 2.878 ( -6.389 0.000 0.000) 6.389 2.899 ( 2.185 0.000 0.000) 2.185 2.921 ( -2.943 0.000 0.000) 2.943 2.985 ( -5.176 0.000 0.000) 5.176 3.059 ( -5.367 0.000 0.000) 5.367 3.115 ( 3.788 0.000 0.000) 3.788 3.149 ( -1.741 0.000 0.000) 1.741 3.154 ( 7.435 0.000 0.000) 7.435 3.162 ( -2.928 0.000 0.000) 2.928 3.252 ( 0.106 0.000 0.000) 0.106 3.309 ( -0.455 0.000 0.000) 0.455 3.310 ( 2.659 0.000 0.000) 2.659 3.438 ( -3.307 0.000 0.000) 3.307 3.507 ( 0.445 0.000 0.000) 0.445 3.536 ( 1.793 0.000 0.000) 1.793 3.571 ( 0.203 0.000 0.000) 0.203 3.597 ( -1.036 0.000 0.000) 1.036 3.606 ( 1.079 0.000 0.000) 1.079 3.627 ( -2.166 0.000 0.000) 2.166 3.660 ( -6.703 0.000 0.000) 6.703 3.745 ( -3.750 0.000 0.000) 3.750 3.913 ( 2.674 0.000 0.000) 2.674 3.957 ( 1.324 0.000 0.000) 1.324 3.981 ( 0.685 0.000 0.000) 0.685 4.009 ( -2.480 0.000 0.000) 2.480 4.098 ( 2.772 0.000 0.000) 2.772 4.102 ( 2.463 0.000 0.000) 2.463 4.229 ( 1.705 0.000 0.000) 1.705 4.345 ( -3.399 0.000 0.000) 3.399 4.394 ( 2.547 0.000 0.000) 2.547 4.528 ( -3.867 0.000 0.000) 3.867 5.232 ( 5.201 0.000 0.000) 5.201 5.266 ( 2.994 0.000 0.000) 2.994 5.373 ( 3.417 0.000 0.000) 3.417 5.401 ( -2.791 0.000 0.000) 2.791 5.439 ( -4.345 0.000 0.000) 4.345 5.482 ( -0.029 0.000 0.000) 0.029 5.527 ( 1.104 0.000 0.000) 1.104 5.530 ( -0.767 0.000 0.000) 0.767 6.150 ( -0.936 0.000 0.000) 0.936 6.167 ( -1.798 0.000 0.000) 1.798 6.242 ( 2.972 0.000 0.000) 2.972 6.249 ( 0.863 0.000 0.000) 0.863 6.274 ( 1.363 0.000 0.000) 1.363 6.309 ( 1.086 0.000 0.000) 1.086 6.329 ( -0.315 0.000 0.000) 0.315 6.331 ( 0.027 0.000 0.000) 0.027 6.355 ( -1.732 0.000 0.000) 1.732 6.430 ( -3.625 0.000 0.000) 3.625 6.632 ( -0.282 0.000 0.000) 0.282 6.636 ( 0.301 0.000 0.000) 0.301 10.945 ( 0.264 0.000 0.000) 0.264 10.958 ( -0.302 0.000 0.000) 0.302 11.000 ( 0.486 0.000 0.000) 0.486 11.024 ( -0.749 0.000 0.000) 0.749 11.712 ( 1.322 0.000 0.000) 1.322 11.764 ( -1.283 0.000 0.000) 1.283 11.860 ( 0.117 0.000 0.000) 0.117 11.887 ( -1.200 0.000 0.000) 1.200 11.888 ( 0.577 0.000 0.000) 0.577 11.914 ( -0.687 0.000 0.000) 0.687 11.997 ( 0.193 0.000 0.000) 0.193 12.003 ( -0.022 0.000 0.000) 0.022 12.181 ( 1.696 0.000 0.000) 1.696 12.241 ( -1.264 0.000 0.000) 1.264 12.428 ( 2.409 0.000 0.000) 2.409 12.513 ( -1.832 0.000 0.000) 1.832 ======================= Grid point 3 (4/36) ======================= 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -17.067 0.000 0.000) 17.067 1.012 ( 17.067 0.000 0.000) 17.067 1.177 ( -14.471 0.000 0.000) 14.471 1.177 ( 14.471 0.000 0.000) 14.471 1.411 ( -2.278 0.000 0.000) 2.278 1.411 ( 2.278 0.000 0.000) 2.278 1.473 ( -2.508 0.000 0.000) 2.508 1.473 ( 2.508 0.000 0.000) 2.508 1.637 ( -11.321 0.000 0.000) 11.321 1.637 ( 11.321 0.000 0.000) 11.321 1.646 ( -7.881 0.000 0.000) 7.881 1.646 ( 7.881 0.000 0.000) 7.881 1.791 ( -4.470 0.000 0.000) 4.470 1.791 ( 4.470 0.000 0.000) 4.470 1.920 ( -3.409 0.000 0.000) 3.409 1.920 ( 3.409 0.000 0.000) 3.409 2.028 ( -0.589 0.000 0.000) 0.589 2.028 ( 0.589 0.000 0.000) 0.589 2.092 ( -0.137 0.000 0.000) 0.137 2.092 ( 0.137 0.000 0.000) 0.137 2.371 ( -5.123 0.000 0.000) 5.123 2.371 ( 5.123 0.000 0.000) 5.123 2.394 ( -0.140 0.000 0.000) 0.140 2.394 ( 0.140 0.000 0.000) 0.140 2.723 ( -3.603 0.000 0.000) 3.603 2.723 ( 3.603 0.000 0.000) 3.603 2.752 ( -3.283 0.000 0.000) 3.283 2.752 ( 3.283 0.000 0.000) 3.283 2.754 ( -7.254 0.000 0.000) 7.254 2.754 ( 7.254 0.000 0.000) 7.254 2.931 ( -1.228 0.000 0.000) 1.228 2.931 ( 1.228 0.000 0.000) 1.228 2.953 ( -5.340 0.000 0.000) 5.340 2.953 ( 5.340 0.000 0.000) 5.340 3.126 ( -0.154 0.000 0.000) 0.154 3.126 ( 0.154 0.000 0.000) 0.154 3.189 ( -3.325 0.000 0.000) 3.325 3.189 ( 3.325 0.000 0.000) 3.325 3.278 ( -2.955 0.000 0.000) 2.955 3.278 ( 2.955 0.000 0.000) 2.955 3.374 ( -3.814 0.000 0.000) 3.814 3.374 ( 3.814 0.000 0.000) 3.814 3.541 ( -3.776 0.000 0.000) 3.776 3.541 ( 3.776 0.000 0.000) 3.776 3.559 ( -0.946 0.000 0.000) 0.946 3.559 ( 0.946 0.000 0.000) 0.946 3.603 ( -0.282 0.000 0.000) 0.282 3.603 ( 0.282 0.000 0.000) 0.282 3.667 ( -4.407 0.000 0.000) 4.407 3.667 ( 4.407 0.000 0.000) 4.407 3.962 ( -2.623 0.000 0.000) 2.623 3.962 ( 2.623 0.000 0.000) 2.623 3.979 ( -0.860 0.000 0.000) 0.860 3.979 ( 0.860 0.000 0.000) 0.860 4.125 ( -0.067 0.000 0.000) 0.067 4.125 ( 0.067 0.000 0.000) 0.067 4.279 ( -3.464 0.000 0.000) 3.464 4.279 ( 3.464 0.000 0.000) 3.464 4.454 ( -3.869 0.000 0.000) 3.869 4.454 ( 3.869 0.000 0.000) 3.869 5.310 ( -0.562 0.000 0.000) 0.562 5.310 ( 0.562 0.000 0.000) 0.562 5.364 ( -1.436 0.000 0.000) 1.436 5.364 ( 1.436 0.000 0.000) 1.436 5.439 ( -3.509 0.000 0.000) 3.509 5.439 ( 3.509 0.000 0.000) 3.509 5.535 ( -0.268 0.000 0.000) 0.268 5.535 ( 0.268 0.000 0.000) 0.268 6.145 ( -0.515 0.000 0.000) 0.515 6.145 ( 0.515 0.000 0.000) 0.515 6.264 ( -0.442 0.000 0.000) 0.442 6.264 ( 0.442 0.000 0.000) 0.442 6.312 ( -2.559 0.000 0.000) 2.559 6.312 ( 2.559 0.000 0.000) 2.559 6.325 ( -0.618 0.000 0.000) 0.618 6.325 ( 0.618 0.000 0.000) 0.618 6.361 ( -3.526 0.000 0.000) 3.526 6.361 ( 3.526 0.000 0.000) 3.526 6.634 ( -0.347 0.000 0.000) 0.347 6.634 ( 0.347 0.000 0.000) 0.347 10.951 ( -0.371 0.000 0.000) 0.371 10.951 ( 0.371 0.000 0.000) 0.371 11.011 ( -0.670 0.000 0.000) 0.670 11.011 ( 0.670 0.000 0.000) 0.670 11.738 ( -1.446 0.000 0.000) 1.446 11.738 ( 1.446 0.000 0.000) 1.446 11.868 ( -0.752 0.000 0.000) 0.752 11.868 ( 0.752 0.000 0.000) 0.752 11.900 ( -0.755 0.000 0.000) 0.755 11.900 ( 0.755 0.000 0.000) 0.755 12.001 ( -0.186 0.000 0.000) 0.186 12.001 ( 0.186 0.000 0.000) 0.186 12.213 ( -1.687 0.000 0.000) 1.687 12.213 ( 1.687 0.000 0.000) 1.687 12.473 ( -2.395 0.000 0.000) 2.395 12.473 ( 2.395 0.000 0.000) 2.395 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.20 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 0.000 18.162 0.000) 18.162 0.443 ( 0.000 22.959 0.000) 22.959 0.695 ( 0.000 35.227 0.000) 35.227 1.271 ( 0.000 -2.765 0.000) 2.765 1.347 ( 0.000 -13.832 0.000) 13.832 1.363 ( 0.000 4.434 0.000) 4.434 1.396 ( 0.000 6.009 0.000) 6.009 1.539 ( 0.000 -4.150 0.000) 4.150 1.549 ( 0.000 -11.785 0.000) 11.785 1.591 ( 0.000 -2.653 0.000) 2.653 1.676 ( 0.000 1.426 0.000) 1.426 1.735 ( 0.000 8.523 0.000) 8.523 1.757 ( 0.000 0.216 0.000) 0.216 1.798 ( 0.000 0.074 0.000) 0.074 1.931 ( 0.000 -5.395 0.000) 5.395 1.966 ( 0.000 2.649 0.000) 2.649 2.082 ( 0.000 -1.782 0.000) 1.782 2.099 ( 0.000 8.999 0.000) 8.999 2.107 ( 0.000 -2.094 0.000) 2.094 2.115 ( 0.000 -1.904 0.000) 1.904 2.200 ( 0.000 -1.698 0.000) 1.698 2.370 ( 0.000 3.272 0.000) 3.272 2.422 ( 0.000 -11.516 0.000) 11.516 2.527 ( 0.000 2.669 0.000) 2.669 2.659 ( 0.000 8.351 0.000) 8.351 2.712 ( 0.000 -0.368 0.000) 0.368 2.723 ( 0.000 5.783 0.000) 5.783 2.753 ( 0.000 1.436 0.000) 1.436 2.908 ( 0.000 3.796 0.000) 3.796 2.919 ( 0.000 3.952 0.000) 3.952 2.930 ( 0.000 -1.994 0.000) 1.994 2.961 ( 0.000 -6.218 0.000) 6.218 3.040 ( 0.000 -2.418 0.000) 2.418 3.045 ( 0.000 -0.517 0.000) 0.517 3.127 ( 0.000 -5.065 0.000) 5.065 3.157 ( 0.000 -4.346 0.000) 4.346 3.177 ( 0.000 -2.568 0.000) 2.568 3.194 ( 0.000 -1.026 0.000) 1.026 3.263 ( 0.000 -3.299 0.000) 3.299 3.270 ( 0.000 -3.648 0.000) 3.648 3.272 ( 0.000 0.170 0.000) 0.170 3.295 ( 0.000 -7.643 0.000) 7.643 3.440 ( 0.000 -2.605 0.000) 2.605 3.495 ( 0.000 1.340 0.000) 1.340 3.533 ( 0.000 -3.660 0.000) 3.660 3.621 ( 0.000 -1.076 0.000) 1.076 3.661 ( 0.000 6.018 0.000) 6.018 3.729 ( 0.000 7.546 0.000) 7.546 3.750 ( 0.000 3.791 0.000) 3.791 3.762 ( 0.000 -2.061 0.000) 2.061 3.849 ( 0.000 -0.284 0.000) 0.284 3.876 ( 0.000 0.850 0.000) 0.850 3.935 ( 0.000 -1.391 0.000) 1.391 4.009 ( 0.000 2.011 0.000) 2.011 4.033 ( 0.000 7.728 0.000) 7.728 4.050 ( 0.000 -3.218 0.000) 3.218 4.320 ( 0.000 -3.132 0.000) 3.132 4.393 ( 0.000 -2.207 0.000) 2.207 4.440 ( 0.000 1.788 0.000) 1.788 4.445 ( 0.000 1.218 0.000) 1.218 5.190 ( 0.000 3.242 0.000) 3.242 5.204 ( 0.000 0.273 0.000) 0.273 5.312 ( 0.000 0.202 0.000) 0.202 5.360 ( 0.000 -5.013 0.000) 5.013 5.451 ( 0.000 -0.649 0.000) 0.649 5.477 ( 0.000 -0.824 0.000) 0.824 5.570 ( 0.000 2.548 0.000) 2.548 5.583 ( 0.000 0.772 0.000) 0.772 6.180 ( 0.000 1.779 0.000) 1.779 6.198 ( 0.000 0.968 0.000) 0.968 6.218 ( 0.000 1.242 0.000) 1.242 6.268 ( 0.000 0.090 0.000) 0.090 6.268 ( 0.000 -0.294 0.000) 0.294 6.313 ( 0.000 -0.529 0.000) 0.529 6.325 ( 0.000 0.096 0.000) 0.096 6.356 ( 0.000 1.016 0.000) 1.016 6.360 ( 0.000 -1.643 0.000) 1.643 6.526 ( 0.000 1.883 0.000) 1.883 6.584 ( 0.000 -3.068 0.000) 3.068 6.643 ( 0.000 -1.103 0.000) 1.103 10.943 ( 0.000 0.487 0.000) 0.487 10.966 ( 0.000 0.503 0.000) 0.503 10.988 ( 0.000 -0.568 0.000) 0.568 11.011 ( 0.000 -0.598 0.000) 0.598 11.692 ( 0.000 1.041 0.000) 1.041 11.747 ( 0.000 -0.373 0.000) 0.373 11.821 ( 0.000 3.311 0.000) 3.311 11.871 ( 0.000 0.644 0.000) 0.644 11.932 ( 0.000 1.239 0.000) 1.239 11.938 ( 0.000 0.866 0.000) 0.866 11.974 ( 0.000 -1.981 0.000) 1.981 12.110 ( 0.000 -3.885 0.000) 3.885 12.158 ( 0.000 1.247 0.000) 1.247 12.317 ( 0.000 4.201 0.000) 4.201 12.338 ( 0.000 -3.592 0.000) 3.592 12.560 ( 0.000 -2.569 0.000) 2.569 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.17 0.20 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 13.586 12.767 0.000) 18.644 0.518 ( 13.046 12.525 0.000) 18.085 0.974 ( 21.804 24.487 0.000) 32.787 1.316 ( 3.495 -4.708 0.000) 5.863 1.340 ( 0.260 -2.537 0.000) 2.550 1.401 ( 1.076 1.722 0.000) 2.030 1.405 ( 3.885 -7.193 0.000) 8.175 1.515 ( -3.317 -6.782 0.000) 7.550 1.556 ( 1.157 -2.404 0.000) 2.668 1.567 ( -2.975 -1.540 0.000) 3.350 1.593 ( -9.720 3.806 0.000) 10.439 1.713 ( 1.011 8.742 0.000) 8.801 1.758 ( 2.372 1.055 0.000) 2.597 1.818 ( -7.123 1.303 0.000) 7.241 1.870 ( 5.432 -0.551 0.000) 5.460 1.975 ( 1.166 -3.766 0.000) 3.942 2.026 ( -3.380 4.397 0.000) 5.546 2.068 ( -1.115 -2.619 0.000) 2.846 2.104 ( -1.304 0.568 0.000) 1.423 2.205 ( 4.165 -0.386 0.000) 4.183 2.247 ( 3.212 4.211 0.000) 5.296 2.357 ( -1.029 3.504 0.000) 3.652 2.396 ( -1.269 -9.789 0.000) 9.871 2.544 ( 2.332 0.322 0.000) 2.354 2.633 ( -4.027 6.967 0.000) 8.047 2.667 ( -0.583 0.422 0.000) 0.719 2.719 ( 0.886 5.335 0.000) 5.408 2.721 ( -2.679 0.022 0.000) 2.679 2.893 ( -4.002 -0.983 0.000) 4.121 2.911 ( -0.055 4.581 0.000) 4.582 2.975 ( 0.384 -4.312 0.000) 4.329 3.018 ( -2.762 -2.402 0.000) 3.661 3.022 ( -1.813 0.748 0.000) 1.961 3.029 ( 7.397 2.406 0.000) 7.778 3.048 ( -4.418 -3.369 0.000) 5.556 3.111 ( -5.435 -2.384 0.000) 5.935 3.159 ( 0.467 -5.130 0.000) 5.152 3.167 ( -1.060 -0.222 0.000) 1.083 3.183 ( -0.603 -1.665 0.000) 1.771 3.291 ( 1.494 -0.761 0.000) 1.676 3.308 ( 2.202 -2.450 0.000) 3.294 3.326 ( 3.658 -4.969 0.000) 6.170 3.442 ( -1.419 -3.045 0.000) 3.360 3.518 ( -0.050 -2.629 0.000) 2.630 3.601 ( -0.877 -0.243 0.000) 0.910 3.649 ( -2.230 3.245 0.000) 3.937 3.688 ( 0.840 0.563 0.000) 1.012 3.719 ( -0.734 5.367 0.000) 5.417 3.752 ( 2.584 1.120 0.000) 2.816 3.769 ( -0.635 -0.749 0.000) 0.982 3.865 ( 1.732 -0.910 0.000) 1.957 3.927 ( 4.560 -1.411 0.000) 4.773 3.945 ( 2.132 -2.581 0.000) 3.348 3.982 ( -1.368 4.129 0.000) 4.350 4.038 ( -0.538 -2.898 0.000) 2.948 4.073 ( 2.497 3.635 0.000) 4.410 4.329 ( 0.853 -3.120 0.000) 3.235 4.330 ( -4.652 6.108 0.000) 7.678 4.376 ( -1.655 -2.105 0.000) 2.677 4.538 ( 1.537 -2.804 0.000) 3.198 5.197 ( 1.765 3.762 0.000) 4.155 5.220 ( 1.701 0.156 0.000) 1.708 5.327 ( 1.650 0.179 0.000) 1.659 5.375 ( 1.261 -5.118 0.000) 5.271 5.436 ( -1.704 -0.644 0.000) 1.822 5.479 ( 0.700 -1.544 0.000) 1.695 5.551 ( -1.863 2.283 0.000) 2.946 5.570 ( -1.408 1.029 0.000) 1.744 6.184 ( -0.900 1.048 0.000) 1.381 6.194 ( -1.539 0.913 0.000) 1.789 6.201 ( 1.577 1.227 0.000) 1.998 6.267 ( 0.287 0.216 0.000) 0.359 6.281 ( -0.961 0.311 0.000) 1.010 6.289 ( 1.313 0.841 0.000) 1.559 6.330 ( 0.253 -0.261 0.000) 0.364 6.352 ( -0.299 1.673 0.000) 1.700 6.387 ( -0.174 0.813 0.000) 0.831 6.467 ( -2.335 0.050 0.000) 2.336 6.593 ( 0.753 -3.156 0.000) 3.244 6.644 ( -1.484 -1.161 0.000) 1.884 10.946 ( 0.267 0.507 0.000) 0.573 10.966 ( 0.040 0.554 0.000) 0.556 10.990 ( 0.184 -0.502 0.000) 0.535 11.022 ( 0.324 -1.081 0.000) 1.128 11.703 ( 1.115 1.190 0.000) 1.631 11.790 ( 3.003 -2.996 0.000) 4.242 11.813 ( -0.814 3.107 0.000) 3.212 11.868 ( -0.259 0.665 0.000) 0.714 11.926 ( -0.700 1.262 0.000) 1.443 11.930 ( -0.884 0.192 0.000) 0.904 11.978 ( 0.436 -1.395 0.000) 1.461 12.071 ( -2.872 -0.040 0.000) 2.873 12.170 ( 1.257 1.418 0.000) 1.895 12.301 ( -1.348 4.021 0.000) 4.241 12.353 ( 1.549 -3.617 0.000) 3.934 12.518 ( -2.656 -2.158 0.000) 3.422 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.33 0.20 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 16.294 8.261 0.000) 18.268 0.843 ( 19.475 0.753 0.000) 19.490 1.313 ( 6.969 4.287 0.000) 8.182 1.330 ( -0.350 -5.013 0.000) 5.025 1.365 ( -11.063 5.345 0.000) 12.287 1.389 ( 2.138 0.273 0.000) 2.155 1.436 ( -1.845 -6.342 0.000) 6.605 1.442 ( -8.958 -3.557 0.000) 9.638 1.486 ( 4.576 -7.670 0.000) 8.932 1.502 ( 9.306 10.469 0.000) 14.007 1.624 ( 5.481 0.609 0.000) 5.515 1.715 ( -3.577 -0.177 0.000) 3.582 1.786 ( 5.484 7.251 0.000) 9.092 1.793 ( -0.764 -4.529 0.000) 4.592 1.946 ( -0.263 2.195 0.000) 2.210 2.004 ( -3.059 -1.756 0.000) 3.527 2.007 ( 3.741 -1.754 0.000) 4.132 2.013 ( 0.556 1.240 0.000) 1.359 2.102 ( 1.886 5.297 0.000) 5.623 2.197 ( -5.344 1.545 0.000) 5.563 2.307 ( 3.343 2.531 0.000) 4.193 2.358 ( 0.731 -0.347 0.000) 0.809 2.381 ( -1.108 -6.305 0.000) 6.402 2.523 ( -7.163 3.734 0.000) 8.078 2.629 ( 6.303 0.270 0.000) 6.309 2.662 ( -0.707 -3.234 0.000) 3.311 2.717 ( 3.502 -1.946 0.000) 4.006 2.730 ( -1.165 0.934 0.000) 1.493 2.814 ( -3.392 1.087 0.000) 3.562 2.882 ( -2.930 2.515 0.000) 3.861 2.897 ( -6.510 2.856 0.000) 7.109 2.964 ( -5.142 -2.731 0.000) 5.822 3.011 ( 2.512 2.288 0.000) 3.397 3.013 ( 0.920 -3.629 0.000) 3.744 3.069 ( 1.354 -1.276 0.000) 1.861 3.127 ( -2.225 -1.820 0.000) 2.874 3.157 ( -1.606 -1.086 0.000) 1.939 3.169 ( 2.765 0.551 0.000) 2.819 3.204 ( 4.356 -2.592 0.000) 5.069 3.300 ( -0.166 -1.983 0.000) 1.990 3.362 ( 3.128 2.132 0.000) 3.786 3.386 ( 2.504 -2.638 0.000) 3.637 3.418 ( -0.929 -1.957 0.000) 2.167 3.498 ( -2.509 -2.819 0.000) 3.774 3.585 ( -0.686 1.364 0.000) 1.527 3.592 ( -2.823 -0.133 0.000) 2.826 3.668 ( -1.184 4.434 0.000) 4.590 3.712 ( -1.375 6.852 0.000) 6.989 3.756 ( -0.626 4.241 0.000) 4.287 3.757 ( -0.011 1.685 0.000) 1.685 3.906 ( 2.561 -2.422 0.000) 3.525 3.952 ( 0.654 -2.010 0.000) 2.114 3.965 ( -0.539 2.687 0.000) 2.740 3.990 ( -0.396 -2.802 0.000) 2.830 4.068 ( 3.128 -2.775 0.000) 4.182 4.107 ( 1.051 0.595 0.000) 1.207 4.267 ( -1.905 3.771 0.000) 4.225 4.317 ( -2.692 -2.481 0.000) 3.661 4.374 ( 2.256 -2.152 0.000) 3.117 4.509 ( -3.677 -2.132 0.000) 4.250 5.256 ( 4.071 2.291 0.000) 4.671 5.264 ( 2.886 -0.095 0.000) 2.887 5.374 ( 2.809 -0.383 0.000) 2.835 5.385 ( -0.729 -3.969 0.000) 4.035 5.395 ( -2.041 -0.097 0.000) 2.044 5.499 ( 1.171 -2.418 0.000) 2.686 5.510 ( -2.633 1.512 0.000) 3.037 5.537 ( -1.746 0.605 0.000) 1.848 6.164 ( -0.859 1.379 0.000) 1.625 6.170 ( -1.053 0.991 0.000) 1.446 6.236 ( 1.978 -0.569 0.000) 2.058 6.279 ( 0.481 0.372 0.000) 0.608 6.289 ( 1.638 1.351 0.000) 2.123 6.312 ( 0.811 0.903 0.000) 1.214 6.334 ( 0.946 0.358 0.000) 1.011 6.345 ( -2.801 1.663 0.000) 3.257 6.348 ( -0.170 2.092 0.000) 2.099 6.449 ( -1.477 0.390 0.000) 1.528 6.603 ( 0.171 -3.360 0.000) 3.364 6.607 ( -1.622 -2.632 0.000) 3.091 10.951 ( 0.345 0.607 0.000) 0.698 10.965 ( -0.217 0.695 0.000) 0.728 10.996 ( 0.521 -0.409 0.000) 0.663 11.018 ( -0.529 -0.574 0.000) 0.780 11.728 ( 1.568 1.553 0.000) 2.207 11.790 ( -1.614 2.516 0.000) 2.989 11.835 ( 1.946 -2.837 0.000) 3.440 11.866 ( 0.037 0.636 0.000) 0.637 11.909 ( -1.031 1.341 0.000) 1.691 11.910 ( -1.167 -0.499 0.000) 1.269 11.989 ( 0.790 -0.629 0.000) 1.010 12.030 ( -1.618 0.735 0.000) 1.777 12.201 ( 1.927 1.780 0.000) 2.623 12.272 ( -1.756 3.007 0.000) 3.483 12.390 ( 2.323 -3.700 0.000) 4.369 12.476 ( -2.175 -3.401 0.000) 4.037 ======================= Grid point 10 (8/36) ======================= q-point: (-0.50 0.20 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -15.768 5.676 0.000) 16.758 1.070 ( 15.768 5.676 0.000) 16.758 1.179 ( -15.428 -1.205 0.000) 15.475 1.179 ( 15.428 -1.205 0.000) 15.475 1.374 ( -1.367 -9.177 0.000) 9.278 1.374 ( 1.367 -9.177 0.000) 9.278 1.405 ( -0.127 3.097 0.000) 3.099 1.405 ( 0.127 3.097 0.000) 3.099 1.576 ( -4.449 -3.355 0.000) 5.572 1.576 ( 4.449 -3.355 0.000) 5.572 1.732 ( -5.119 -3.229 0.000) 6.052 1.732 ( 5.119 -3.229 0.000) 6.052 1.797 ( -7.898 9.823 0.000) 12.604 1.797 ( 7.898 9.823 0.000) 12.604 1.938 ( -1.958 -1.487 0.000) 2.458 1.938 ( 1.958 -1.487 0.000) 2.458 2.058 ( -2.365 1.020 0.000) 2.576 2.058 ( 2.365 1.020 0.000) 2.576 2.112 ( -0.791 3.827 0.000) 3.908 2.112 ( 0.791 3.827 0.000) 3.908 2.363 ( -0.380 -2.708 0.000) 2.735 2.363 ( 0.380 -2.708 0.000) 2.735 2.389 ( -6.460 1.945 0.000) 6.747 2.389 ( 6.460 1.945 0.000) 6.747 2.687 ( -2.704 -3.148 0.000) 4.150 2.687 ( 2.704 -3.148 0.000) 4.150 2.751 ( -6.166 0.862 0.000) 6.226 2.751 ( 6.166 0.862 0.000) 6.226 2.787 ( -3.182 -0.480 0.000) 3.218 2.787 ( 3.182 -0.480 0.000) 3.218 2.870 ( -3.375 0.019 0.000) 3.375 2.870 ( 3.375 0.019 0.000) 3.375 3.068 ( -1.069 6.123 0.000) 6.215 3.068 ( 1.069 6.123 0.000) 6.215 3.070 ( -2.290 -4.440 0.000) 4.996 3.070 ( 2.290 -4.440 0.000) 4.996 3.158 ( -1.930 -2.614 0.000) 3.250 3.158 ( 1.930 -2.614 0.000) 3.250 3.280 ( -2.478 -1.095 0.000) 2.709 3.280 ( 2.478 -1.095 0.000) 2.709 3.405 ( -0.981 1.429 0.000) 1.733 3.405 ( 0.981 1.429 0.000) 1.733 3.435 ( -3.620 -2.055 0.000) 4.163 3.435 ( 3.620 -2.055 0.000) 4.163 3.569 ( -0.451 -0.323 0.000) 0.555 3.569 ( 0.451 -0.323 0.000) 0.555 3.676 ( -1.831 5.095 0.000) 5.414 3.676 ( 1.831 5.095 0.000) 5.414 3.755 ( -0.354 5.622 0.000) 5.634 3.755 ( 0.354 5.622 0.000) 5.634 3.953 ( -1.453 -2.831 0.000) 3.182 3.953 ( 1.453 -2.831 0.000) 3.182 3.964 ( -1.108 0.218 0.000) 1.129 3.964 ( 1.108 0.218 0.000) 1.129 4.107 ( -1.043 -1.670 0.000) 1.968 4.107 ( 1.043 -1.670 0.000) 1.968 4.269 ( -1.869 -0.315 0.000) 1.895 4.269 ( 1.869 -0.315 0.000) 1.895 4.434 ( -3.989 -2.242 0.000) 4.576 4.434 ( 3.989 -2.242 0.000) 4.576 5.311 ( -0.557 0.076 0.000) 0.563 5.311 ( 0.557 0.076 0.000) 0.563 5.353 ( -0.850 -1.022 0.000) 1.329 5.353 ( 0.850 -1.022 0.000) 1.329 5.448 ( -3.866 0.777 0.000) 3.943 5.448 ( 3.866 0.777 0.000) 3.943 5.516 ( -0.765 -1.555 0.000) 1.733 5.516 ( 0.765 -1.555 0.000) 1.733 6.158 ( -0.190 1.394 0.000) 1.407 6.158 ( 0.190 1.394 0.000) 1.407 6.276 ( -2.078 -2.215 0.000) 3.037 6.276 ( 2.078 -2.215 0.000) 3.037 6.297 ( -0.002 2.897 0.000) 2.897 6.297 ( 0.002 2.897 0.000) 2.897 6.337 ( -0.697 1.384 0.000) 1.549 6.337 ( 0.697 1.384 0.000) 1.549 6.392 ( -4.069 1.685 0.000) 4.404 6.392 ( 4.069 1.685 0.000) 4.404 6.599 ( -0.359 -3.561 0.000) 3.579 6.599 ( 0.359 -3.561 0.000) 3.579 10.958 ( -0.410 0.729 0.000) 0.837 10.958 ( 0.410 0.729 0.000) 0.837 11.007 ( -0.641 -0.403 0.000) 0.757 11.007 ( 0.641 -0.403 0.000) 0.757 11.759 ( -1.726 1.983 0.000) 2.629 11.759 ( 1.726 1.983 0.000) 2.629 11.862 ( -0.851 -1.135 0.000) 1.418 11.862 ( 0.851 -1.135 0.000) 1.418 11.896 ( -0.046 0.564 0.000) 0.566 11.896 ( 0.046 0.564 0.000) 0.566 12.006 ( -1.050 0.063 0.000) 1.052 12.006 ( 1.050 0.063 0.000) 1.052 12.237 ( -1.996 2.254 0.000) 3.010 12.237 ( 1.996 2.254 0.000) 3.010 12.434 ( -2.367 -3.747 0.000) 4.432 12.434 ( 2.367 -3.747 0.000) 4.432 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 0.40 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.000 18.790 0.000) 18.790 0.863 ( 0.000 21.052 0.000) 21.052 1.040 ( 0.000 -17.845 0.000) 17.845 1.207 ( 0.000 -6.088 0.000) 6.088 1.280 ( 0.000 3.886 0.000) 3.886 1.343 ( 0.000 13.882 0.000) 13.882 1.401 ( 0.000 -7.997 0.000) 7.997 1.463 ( 0.000 5.451 0.000) 5.451 1.513 ( 0.000 3.499 0.000) 3.499 1.549 ( 0.000 -3.220 0.000) 3.220 1.724 ( 0.000 4.672 0.000) 4.672 1.806 ( 0.000 2.789 0.000) 2.789 1.822 ( 0.000 1.658 0.000) 1.658 1.836 ( 0.000 1.263 0.000) 1.263 1.843 ( 0.000 -3.303 0.000) 3.303 1.947 ( 0.000 -14.140 0.000) 14.140 1.980 ( 0.000 0.287 0.000) 0.287 2.039 ( 0.000 -4.872 0.000) 4.872 2.133 ( 0.000 3.686 0.000) 3.686 2.153 ( 0.000 -1.553 0.000) 1.553 2.185 ( 0.000 -0.100 0.000) 0.100 2.191 ( 0.000 -7.446 0.000) 7.446 2.525 ( 0.000 12.152 0.000) 12.152 2.621 ( 0.000 5.607 0.000) 5.607 2.698 ( 0.000 -2.185 0.000) 2.185 2.763 ( 0.000 -10.952 0.000) 10.952 2.830 ( 0.000 4.768 0.000) 4.768 2.839 ( 0.000 7.811 0.000) 7.811 2.846 ( 0.000 7.745 0.000) 7.745 2.906 ( 0.000 -2.125 0.000) 2.125 2.943 ( 0.000 -0.739 0.000) 0.739 2.963 ( 0.000 0.826 0.000) 0.826 2.994 ( 0.000 -5.660 0.000) 5.660 3.020 ( 0.000 -4.094 0.000) 4.094 3.038 ( 0.000 -2.848 0.000) 2.848 3.052 ( 0.000 -4.499 0.000) 4.499 3.101 ( 0.000 0.688 0.000) 0.688 3.179 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 -5.122 0.000) 5.122 3.200 ( 0.000 -2.070 0.000) 2.070 3.238 ( 0.000 0.161 0.000) 0.161 3.262 ( 0.000 -1.311 0.000) 1.311 3.431 ( 0.000 0.858 0.000) 0.858 3.464 ( 0.000 -2.863 0.000) 2.863 3.544 ( 0.000 3.027 0.000) 3.027 3.593 ( 0.000 -1.996 0.000) 1.996 3.716 ( 0.000 1.304 0.000) 1.304 3.737 ( 0.000 -1.076 0.000) 1.076 3.830 ( 0.000 2.829 0.000) 2.829 3.844 ( 0.000 4.133 0.000) 4.133 3.849 ( 0.000 0.121 0.000) 0.121 3.881 ( 0.000 -0.513 0.000) 0.513 3.923 ( 0.000 0.912 0.000) 0.912 3.978 ( 0.000 -3.952 0.000) 3.952 4.076 ( 0.000 4.913 0.000) 4.913 4.142 ( 0.000 1.153 0.000) 1.153 4.266 ( 0.000 -0.054 0.000) 0.054 4.330 ( 0.000 -4.257 0.000) 4.257 4.467 ( 0.000 0.849 0.000) 0.849 4.468 ( 0.000 0.860 0.000) 0.860 5.221 ( 0.000 1.679 0.000) 1.679 5.259 ( 0.000 3.457 0.000) 3.457 5.273 ( 0.000 -3.839 0.000) 3.839 5.306 ( 0.000 -1.282 0.000) 1.282 5.444 ( 0.000 0.116 0.000) 0.116 5.457 ( 0.000 -1.121 0.000) 1.121 5.598 ( 0.000 0.665 0.000) 0.665 5.600 ( 0.000 0.605 0.000) 0.605 6.213 ( 0.000 1.075 0.000) 1.075 6.215 ( 0.000 0.599 0.000) 0.599 6.248 ( 0.000 1.736 0.000) 1.736 6.268 ( 0.000 -0.236 0.000) 0.236 6.270 ( 0.000 0.979 0.000) 0.979 6.303 ( 0.000 -1.912 0.000) 1.912 6.305 ( 0.000 -0.078 0.000) 0.078 6.323 ( 0.000 -1.905 0.000) 1.905 6.413 ( 0.000 4.455 0.000) 4.455 6.506 ( 0.000 -4.874 0.000) 4.874 6.569 ( 0.000 2.461 0.000) 2.461 6.613 ( 0.000 -2.034 0.000) 2.034 10.956 ( 0.000 0.866 0.000) 0.866 10.974 ( 0.000 -0.916 0.000) 0.916 10.979 ( 0.000 0.841 0.000) 0.841 10.996 ( 0.000 -0.900 0.000) 0.900 11.715 ( 0.000 1.277 0.000) 1.277 11.736 ( 0.000 -0.850 0.000) 0.850 11.892 ( 0.000 1.483 0.000) 1.483 11.893 ( 0.000 3.472 0.000) 3.472 11.933 ( 0.000 -1.868 0.000) 1.868 11.944 ( 0.000 -0.736 0.000) 0.736 11.970 ( 0.000 2.737 0.000) 2.737 12.034 ( 0.000 -3.903 0.000) 3.903 12.190 ( 0.000 2.370 0.000) 2.370 12.256 ( 0.000 -4.417 0.000) 4.417 12.404 ( 0.000 4.834 0.000) 4.834 12.493 ( 0.000 -4.308 0.000) 4.308 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.17 0.40 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 8.617 16.683 0.000) 18.777 0.831 ( 0.076 18.251 0.000) 18.252 1.095 ( 5.645 -16.463 0.000) 17.404 1.161 ( -3.595 -14.803 0.000) 15.234 1.299 ( 0.996 2.686 0.000) 2.864 1.379 ( -1.449 -3.602 0.000) 3.883 1.466 ( 10.581 17.418 0.000) 20.380 1.503 ( 2.483 0.852 0.000) 2.625 1.547 ( 0.639 -2.088 0.000) 2.184 1.566 ( 3.990 4.960 0.000) 6.365 1.681 ( -6.257 5.777 0.000) 8.516 1.772 ( -2.529 2.822 0.000) 3.790 1.825 ( -6.244 -2.689 0.000) 6.798 1.825 ( 1.317 3.152 0.000) 3.416 1.864 ( 2.548 -1.050 0.000) 2.756 1.889 ( 1.176 -5.806 0.000) 5.924 1.985 ( -0.132 -3.353 0.000) 3.356 2.044 ( 2.819 -9.302 0.000) 9.720 2.108 ( -2.170 5.484 0.000) 5.897 2.194 ( 0.334 -2.344 0.000) 2.367 2.232 ( 4.497 -2.007 0.000) 4.925 2.268 ( 8.227 -2.858 0.000) 8.709 2.502 ( -2.362 10.588 0.000) 10.848 2.575 ( -4.015 4.179 0.000) 5.795 2.655 ( -3.849 -3.015 0.000) 4.889 2.687 ( -6.122 -5.679 0.000) 8.350 2.782 ( -4.591 2.703 0.000) 5.328 2.795 ( -2.524 7.774 0.000) 8.173 2.857 ( -4.050 -5.280 0.000) 6.654 2.913 ( 2.670 3.822 0.000) 4.662 2.946 ( -1.253 -6.308 0.000) 6.432 2.975 ( 0.243 -2.378 0.000) 2.390 2.983 ( -0.520 1.965 0.000) 2.033 3.021 ( 0.775 1.805 0.000) 1.964 3.041 ( 2.645 -4.186 0.000) 4.951 3.097 ( -0.971 -2.490 0.000) 2.673 3.119 ( 3.243 3.605 0.000) 4.849 3.143 ( -0.088 -0.582 0.000) 0.589 3.167 ( -0.067 -0.872 0.000) 0.874 3.189 ( -1.357 -4.201 0.000) 4.415 3.287 ( 4.215 -0.004 0.000) 4.215 3.305 ( 4.204 -1.232 0.000) 4.380 3.431 ( -0.393 1.270 0.000) 1.330 3.469 ( 0.657 -2.478 0.000) 2.563 3.605 ( 1.312 0.590 0.000) 1.439 3.633 ( 5.536 -2.590 0.000) 6.112 3.688 ( -2.849 2.050 0.000) 3.510 3.729 ( -0.533 -2.076 0.000) 2.143 3.834 ( 0.173 3.402 0.000) 3.406 3.843 ( -0.226 4.727 0.000) 4.733 3.859 ( 0.878 0.006 0.000) 0.878 3.903 ( 1.642 -1.913 0.000) 2.521 3.923 ( 0.647 0.749 0.000) 0.990 3.971 ( -0.027 -3.710 0.000) 3.710 4.068 ( -1.034 4.872 0.000) 4.980 4.130 ( -1.229 0.330 0.000) 1.273 4.274 ( 0.853 -0.780 0.000) 1.156 4.318 ( -1.031 -3.659 0.000) 3.802 4.424 ( -2.990 4.115 0.000) 5.086 4.489 ( -0.292 -2.792 0.000) 2.807 5.235 ( 1.479 1.624 0.000) 2.197 5.269 ( 1.358 3.547 0.000) 3.798 5.287 ( 1.349 -3.871 0.000) 4.099 5.319 ( 1.443 -1.444 0.000) 2.041 5.430 ( -1.346 0.363 0.000) 1.394 5.450 ( -0.497 -1.480 0.000) 1.561 5.579 ( -1.870 0.929 0.000) 2.088 5.586 ( -1.627 0.289 0.000) 1.653 6.205 ( -0.698 0.969 0.000) 1.194 6.215 ( 0.011 0.005 0.000) 0.012 6.226 ( -1.393 2.031 0.000) 2.463 6.261 ( -0.851 -1.614 0.000) 1.825 6.280 ( 1.266 1.368 0.000) 1.864 6.311 ( 0.772 -1.508 0.000) 1.694 6.318 ( 1.864 2.037 0.000) 2.761 6.364 ( 2.799 -2.481 0.000) 3.740 6.416 ( 0.209 4.663 0.000) 4.667 6.512 ( 0.523 -5.034 0.000) 5.061 6.518 ( -4.203 4.214 0.000) 5.951 6.596 ( -2.389 -3.630 0.000) 4.346 10.959 ( 0.315 0.868 0.000) 0.923 10.976 ( 0.291 -0.865 0.000) 0.912 10.981 ( 0.190 0.990 0.000) 1.008 11.001 ( 0.363 -1.113 0.000) 1.170 11.729 ( 1.420 1.444 0.000) 2.025 11.755 ( 1.810 -1.313 0.000) 2.236 11.872 ( -1.568 2.157 0.000) 2.666 11.893 ( -0.695 1.240 0.000) 1.422 11.921 ( -0.505 0.154 0.000) 0.528 11.955 ( 0.741 -1.406 0.000) 1.589 11.964 ( -0.601 2.782 0.000) 2.846 12.026 ( -0.797 -3.440 0.000) 3.531 12.205 ( 1.536 2.462 0.000) 2.901 12.271 ( 1.554 -4.380 0.000) 4.648 12.383 ( -2.083 4.358 0.000) 4.830 12.461 ( -2.890 -3.716 0.000) 4.708 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.33 0.40 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 9.849 8.381 0.000) 12.933 0.977 ( 12.551 12.852 0.000) 17.964 1.141 ( 1.726 -13.193 0.000) 13.305 1.226 ( 6.475 -11.492 0.000) 13.190 1.289 ( -0.370 -2.006 0.000) 2.040 1.329 ( -5.511 -4.442 0.000) 7.079 1.478 ( -11.496 7.615 0.000) 13.790 1.516 ( 1.014 5.552 0.000) 5.644 1.572 ( -1.116 9.094 0.000) 9.162 1.610 ( 4.498 -3.174 0.000) 5.505 1.617 ( -7.105 -3.648 0.000) 7.987 1.722 ( -1.076 -4.401 0.000) 4.530 1.780 ( 7.280 10.829 0.000) 13.049 1.875 ( 3.414 2.661 0.000) 4.329 1.933 ( 4.901 -3.164 0.000) 5.834 1.959 ( 4.134 -5.505 0.000) 6.885 1.989 ( 0.208 2.111 0.000) 2.121 2.061 ( -3.016 7.429 0.000) 8.018 2.113 ( 3.958 -7.629 0.000) 8.594 2.184 ( -1.442 -3.907 0.000) 4.164 2.325 ( 4.213 3.754 0.000) 5.643 2.377 ( 2.182 2.377 0.000) 3.227 2.442 ( -4.042 7.975 0.000) 8.941 2.556 ( 3.852 -3.474 0.000) 5.187 2.558 ( -7.719 -1.397 0.000) 7.844 2.592 ( -1.425 -4.558 0.000) 4.775 2.689 ( -4.676 -1.992 0.000) 5.083 2.748 ( -5.749 -7.125 0.000) 9.155 2.780 ( 1.117 6.747 0.000) 6.839 2.907 ( -1.779 -4.275 0.000) 4.630 2.948 ( -1.827 2.003 0.000) 2.712 2.978 ( 0.712 1.357 0.000) 1.532 2.988 ( 0.857 1.704 0.000) 1.908 2.997 ( -5.873 3.402 0.000) 6.787 3.071 ( 0.814 -4.914 0.000) 4.981 3.076 ( 1.875 -0.588 0.000) 1.965 3.137 ( 0.454 1.009 0.000) 1.107 3.175 ( 0.967 1.533 0.000) 1.812 3.197 ( 3.272 -0.441 0.000) 3.301 3.215 ( 2.223 -5.187 0.000) 5.643 3.375 ( 4.519 0.342 0.000) 4.532 3.387 ( 4.297 -0.231 0.000) 4.304 3.427 ( 0.069 2.714 0.000) 2.715 3.472 ( -0.543 -1.397 0.000) 1.499 3.626 ( 0.623 3.269 0.000) 3.328 3.631 ( -2.532 4.526 0.000) 5.186 3.697 ( 2.055 -2.501 0.000) 3.238 3.725 ( 0.175 -4.020 0.000) 4.024 3.831 ( -0.859 4.405 0.000) 4.488 3.832 ( -0.270 3.769 0.000) 3.778 3.872 ( 0.401 -0.899 0.000) 0.984 3.907 ( -0.744 -3.232 0.000) 3.317 3.953 ( 1.814 0.733 0.000) 1.957 4.006 ( 3.126 -3.687 0.000) 4.834 4.035 ( -2.348 4.233 0.000) 4.841 4.101 ( -1.970 -1.918 0.000) 2.749 4.283 ( -0.121 -0.097 0.000) 0.155 4.319 ( 1.734 -3.152 0.000) 3.597 4.356 ( -4.096 5.074 0.000) 6.521 4.447 ( -3.906 -4.287 0.000) 5.799 5.271 ( 2.368 1.160 0.000) 2.636 5.304 ( 1.873 2.522 0.000) 3.142 5.313 ( 1.272 -3.233 0.000) 3.474 5.348 ( 0.528 -1.991 0.000) 2.060 5.413 ( 0.738 1.711 0.000) 1.863 5.452 ( 1.065 -2.344 0.000) 2.574 5.533 ( -3.102 0.954 0.000) 3.245 5.543 ( -2.840 -0.079 0.000) 2.841 6.194 ( -0.360 1.543 0.000) 1.585 6.205 ( -0.869 2.321 0.000) 2.479 6.220 ( 0.573 -1.160 0.000) 1.294 6.248 ( -0.616 -2.184 0.000) 2.269 6.316 ( 2.189 1.305 0.000) 2.548 6.334 ( 2.074 -0.514 0.000) 2.137 6.355 ( 1.869 2.843 0.000) 3.402 6.397 ( -0.342 0.317 0.000) 0.466 6.416 ( -0.226 4.882 0.000) 4.887 6.450 ( -2.212 2.390 0.000) 3.256 6.517 ( -0.106 -5.312 0.000) 5.313 6.535 ( -3.424 -4.703 0.000) 5.817 10.967 ( 0.497 0.946 0.000) 1.069 10.982 ( -0.122 1.089 0.000) 1.096 10.984 ( 0.562 -0.822 0.000) 0.996 11.003 ( -0.216 -1.010 0.000) 1.033 11.761 ( 1.950 1.732 0.000) 2.609 11.793 ( 2.171 -1.724 0.000) 2.773 11.838 ( -2.100 2.031 0.000) 2.922 11.868 ( -1.805 -1.091 0.000) 2.109 11.922 ( 0.398 2.533 0.000) 2.564 11.949 ( -0.925 2.938 0.000) 3.080 11.970 ( 0.895 -1.781 0.000) 1.993 12.008 ( -1.099 -2.675 0.000) 2.892 12.242 ( 2.318 2.665 0.000) 3.533 12.308 ( 2.338 -4.299 0.000) 4.894 12.337 ( -2.714 3.536 0.000) 4.457 12.405 ( -2.956 -3.716 0.000) 4.748 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.40 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -8.520 0.636 0.000) 8.544 1.131 ( 8.520 0.636 0.000) 8.544 1.197 ( -2.831 -5.179 0.000) 5.902 1.197 ( 2.831 -5.179 0.000) 5.902 1.250 ( -9.423 7.569 0.000) 12.086 1.250 ( 9.423 7.569 0.000) 12.086 1.435 ( -10.444 -9.096 0.000) 13.850 1.435 ( 10.444 -9.096 0.000) 13.850 1.545 ( -1.760 8.021 0.000) 8.212 1.545 ( 1.760 8.021 0.000) 8.212 1.682 ( -3.091 -4.475 0.000) 5.439 1.682 ( 3.091 -4.475 0.000) 5.439 1.907 ( -2.171 2.113 0.000) 3.030 1.907 ( 2.171 2.113 0.000) 3.030 1.994 ( -0.841 0.020 0.000) 0.841 1.994 ( 0.841 0.020 0.000) 0.841 2.009 ( -0.833 4.553 0.000) 4.629 2.009 ( 0.833 4.553 0.000) 4.629 2.157 ( -1.049 -3.942 0.000) 4.079 2.157 ( 1.049 -3.942 0.000) 4.079 2.371 ( -2.821 5.308 0.000) 6.011 2.371 ( 2.821 5.308 0.000) 6.011 2.430 ( -5.119 1.236 0.000) 5.266 2.430 ( 5.119 1.236 0.000) 5.266 2.614 ( -3.503 -2.837 0.000) 4.508 2.614 ( 3.503 -2.837 0.000) 4.508 2.660 ( -4.740 -7.184 0.000) 8.607 2.660 ( 4.740 -7.184 0.000) 8.607 2.847 ( -6.039 4.960 0.000) 7.815 2.847 ( 6.039 4.960 0.000) 7.815 2.914 ( -2.818 0.353 0.000) 2.840 2.914 ( 2.818 0.353 0.000) 2.840 2.996 ( -0.289 0.303 0.000) 0.419 2.996 ( 0.289 0.303 0.000) 0.419 3.080 ( -0.357 -5.076 0.000) 5.088 3.080 ( 0.357 -5.076 0.000) 5.088 3.172 ( -1.483 3.600 0.000) 3.894 3.172 ( 1.483 3.600 0.000) 3.894 3.232 ( -0.391 -3.036 0.000) 3.061 3.232 ( 0.391 -3.036 0.000) 3.061 3.426 ( -0.808 1.859 0.000) 2.027 3.426 ( 0.808 1.859 0.000) 2.027 3.448 ( -2.169 0.130 0.000) 2.173 3.448 ( 2.169 0.130 0.000) 2.173 3.618 ( -0.912 5.649 0.000) 5.722 3.618 ( 0.912 5.649 0.000) 5.722 3.724 ( -0.734 -2.548 0.000) 2.651 3.724 ( 0.734 -2.548 0.000) 2.651 3.826 ( -0.355 2.943 0.000) 2.964 3.826 ( 0.355 2.943 0.000) 2.964 3.884 ( -1.301 -3.168 0.000) 3.425 3.884 ( 1.301 -3.168 0.000) 3.425 3.991 ( -2.289 2.828 0.000) 3.639 3.991 ( 2.289 2.828 0.000) 3.639 4.058 ( -2.553 -3.543 0.000) 4.367 4.058 ( 2.553 -3.543 0.000) 4.367 4.296 ( -1.974 3.238 0.000) 3.792 4.296 ( 1.974 3.238 0.000) 3.792 4.371 ( -3.734 -4.096 0.000) 5.542 4.371 ( 3.734 -4.096 0.000) 5.542 5.314 ( -1.598 0.369 0.000) 1.640 5.314 ( 1.598 0.369 0.000) 1.640 5.330 ( -0.813 -1.263 0.000) 1.502 5.330 ( 0.813 -1.263 0.000) 1.502 5.467 ( -3.888 1.155 0.000) 4.056 5.467 ( 3.888 1.155 0.000) 4.056 5.490 ( -2.748 -1.239 0.000) 3.015 5.490 ( 2.748 -1.239 0.000) 3.015 6.194 ( -0.349 2.164 0.000) 2.192 6.194 ( 0.349 2.164 0.000) 2.192 6.235 ( -0.896 -2.149 0.000) 2.328 6.235 ( 0.896 -2.149 0.000) 2.328 6.356 ( -2.357 2.492 0.000) 3.430 6.356 ( 2.357 2.492 0.000) 3.430 6.376 ( -0.899 1.341 0.000) 1.614 6.376 ( 0.899 1.341 0.000) 1.614 6.418 ( -1.399 2.610 0.000) 2.962 6.418 ( 1.399 2.610 0.000) 2.962 6.509 ( -0.419 -5.502 0.000) 5.518 6.509 ( 0.419 -5.502 0.000) 5.518 10.976 ( -0.488 1.061 0.000) 1.168 10.976 ( 0.488 1.061 0.000) 1.168 10.995 ( -0.570 -0.859 0.000) 1.031 10.995 ( 0.570 -0.859 0.000) 1.031 11.799 ( -2.081 1.942 0.000) 2.846 11.799 ( 2.081 1.942 0.000) 2.846 11.832 ( -2.060 -1.694 0.000) 2.667 11.832 ( 2.060 -1.694 0.000) 2.667 11.933 ( -0.794 3.010 0.000) 3.113 11.933 ( 0.794 3.010 0.000) 3.113 11.988 ( -1.051 -2.162 0.000) 2.404 11.988 ( 1.051 -2.162 0.000) 2.404 12.288 ( -2.600 2.974 0.000) 3.950 12.288 ( 2.600 2.974 0.000) 3.950 12.354 ( -2.620 -4.106 0.000) 4.871 12.354 ( 2.620 -4.106 0.000) 4.871 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.20) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 0.000 0.000 17.756) 17.756 0.416 ( 0.000 0.000 18.845) 18.845 0.686 ( 0.000 0.000 30.281) 30.281 1.223 ( 0.000 0.000 -7.642) 7.642 1.244 ( 0.000 0.000 -5.797) 5.797 1.330 ( 0.000 0.000 1.370) 1.370 1.584 ( 0.000 0.000 0.466) 0.466 1.587 ( 0.000 0.000 1.962) 1.962 1.654 ( 0.000 0.000 8.603) 8.603 1.656 ( 0.000 0.000 -1.087) 1.087 1.661 ( 0.000 0.000 2.951) 2.951 1.707 ( 0.000 0.000 3.845) 3.845 1.748 ( 0.000 0.000 -5.024) 5.024 1.786 ( 0.000 0.000 10.374) 10.374 1.857 ( 0.000 0.000 -6.056) 6.056 1.874 ( 0.000 0.000 4.101) 4.101 2.083 ( 0.000 0.000 -2.175) 2.175 2.093 ( 0.000 0.000 5.333) 5.333 2.148 ( 0.000 0.000 2.099) 2.099 2.199 ( 0.000 0.000 -0.522) 0.522 2.214 ( 0.000 0.000 2.111) 2.111 2.305 ( 0.000 0.000 -2.669) 2.669 2.388 ( 0.000 0.000 -8.931) 8.931 2.487 ( 0.000 0.000 -5.223) 5.223 2.523 ( 0.000 0.000 1.527) 1.527 2.659 ( 0.000 0.000 2.590) 2.590 2.750 ( 0.000 0.000 1.273) 1.273 2.773 ( 0.000 0.000 2.780) 2.780 2.816 ( 0.000 0.000 -3.571) 3.571 2.853 ( 0.000 0.000 -0.575) 0.575 2.921 ( 0.000 0.000 -6.372) 6.372 2.983 ( 0.000 0.000 3.520) 3.520 3.039 ( 0.000 0.000 -3.370) 3.370 3.104 ( 0.000 0.000 4.096) 4.096 3.108 ( 0.000 0.000 3.141) 3.141 3.188 ( 0.000 0.000 1.105) 1.105 3.271 ( 0.000 0.000 0.219) 0.219 3.284 ( 0.000 0.000 5.879) 5.879 3.328 ( 0.000 0.000 2.633) 2.633 3.330 ( 0.000 0.000 2.143) 2.143 3.378 ( 0.000 0.000 -2.534) 2.534 3.476 ( 0.000 0.000 0.454) 0.454 3.489 ( 0.000 0.000 -4.416) 4.416 3.523 ( 0.000 0.000 -2.447) 2.447 3.556 ( 0.000 0.000 -1.712) 1.712 3.579 ( 0.000 0.000 0.685) 0.685 3.612 ( 0.000 0.000 -0.499) 0.499 3.704 ( 0.000 0.000 -4.453) 4.453 3.722 ( 0.000 0.000 -9.541) 9.541 3.765 ( 0.000 0.000 -4.642) 4.642 3.783 ( 0.000 0.000 5.546) 5.546 3.928 ( 0.000 0.000 0.179) 0.179 3.949 ( 0.000 0.000 -0.273) 0.273 3.961 ( 0.000 0.000 -0.872) 0.872 3.988 ( 0.000 0.000 -0.363) 0.363 4.201 ( 0.000 0.000 5.642) 5.642 4.231 ( 0.000 0.000 1.645) 1.645 4.394 ( 0.000 0.000 -1.833) 1.833 4.441 ( 0.000 0.000 1.573) 1.573 4.486 ( 0.000 0.000 -7.419) 7.419 5.128 ( 0.000 0.000 1.233) 1.233 5.200 ( 0.000 0.000 -0.281) 0.281 5.314 ( 0.000 0.000 0.407) 0.407 5.404 ( 0.000 0.000 -2.071) 2.071 5.462 ( 0.000 0.000 0.297) 0.297 5.507 ( 0.000 0.000 1.495) 1.495 5.517 ( 0.000 0.000 -0.935) 0.935 5.571 ( 0.000 0.000 -0.386) 0.386 6.164 ( 0.000 0.000 0.233) 0.233 6.214 ( 0.000 0.000 -1.214) 1.214 6.219 ( 0.000 0.000 1.245) 1.245 6.256 ( 0.000 0.000 -0.635) 0.635 6.268 ( 0.000 0.000 -0.320) 0.320 6.305 ( 0.000 0.000 -0.415) 0.415 6.332 ( 0.000 0.000 1.270) 1.270 6.380 ( 0.000 0.000 2.061) 2.061 6.405 ( 0.000 0.000 2.094) 2.094 6.441 ( 0.000 0.000 1.029) 1.029 6.497 ( 0.000 0.000 -0.867) 0.867 6.601 ( 0.000 0.000 -1.237) 1.237 10.941 ( 0.000 0.000 0.252) 0.252 10.959 ( 0.000 0.000 -0.137) 0.137 11.008 ( 0.000 0.000 0.047) 0.047 11.015 ( 0.000 0.000 -0.127) 0.127 11.681 ( 0.000 0.000 -0.034) 0.034 11.728 ( 0.000 0.000 -1.735) 1.735 11.838 ( 0.000 0.000 -1.153) 1.153 11.865 ( 0.000 0.000 -0.241) 0.241 11.882 ( 0.000 0.000 0.434) 0.434 11.923 ( 0.000 0.000 -0.441) 0.441 11.974 ( 0.000 0.000 3.367) 3.367 12.142 ( 0.000 0.000 -1.478) 1.478 12.156 ( 0.000 0.000 1.035) 1.035 12.253 ( 0.000 0.000 -1.101) 1.101 12.422 ( 0.000 0.000 4.016) 4.016 12.658 ( 0.000 0.000 -1.586) 1.586 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.17 0.00 0.20) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 12.131 0.000 14.233) 18.701 0.599 ( 16.308 0.000 12.074) 20.291 0.933 ( 22.211 0.000 20.438) 30.183 1.237 ( 1.431 0.000 -7.259) 7.398 1.336 ( 8.996 0.000 -5.437) 10.512 1.346 ( 1.799 0.000 1.315) 2.228 1.526 ( -5.243 0.000 1.308) 5.404 1.578 ( -8.177 0.000 0.062) 8.177 1.582 ( -0.936 0.000 2.107) 2.306 1.641 ( -2.491 0.000 2.822) 3.765 1.655 ( -2.783 0.000 2.919) 4.033 1.681 ( 2.430 0.000 8.082) 8.439 1.801 ( 2.323 0.000 3.315) 4.048 1.816 ( 4.030 0.000 -5.012) 6.431 1.875 ( 0.738 0.000 3.689) 3.762 1.906 ( 4.514 0.000 1.581) 4.783 2.078 ( -0.785 0.000 5.374) 5.431 2.080 ( -1.341 0.000 -0.001) 1.341 2.120 ( -8.085 0.000 0.341) 8.092 2.191 ( 3.613 0.000 -0.782) 3.696 2.251 ( 4.064 0.000 1.779) 4.436 2.338 ( 3.024 0.000 -0.145) 3.028 2.361 ( -2.385 0.000 -8.501) 8.829 2.468 ( -1.214 0.000 -5.544) 5.676 2.526 ( 0.775 0.000 0.096) 0.781 2.699 ( 4.330 0.000 3.191) 5.378 2.734 ( -1.289 0.000 1.508) 1.984 2.751 ( -2.408 0.000 2.788) 3.684 2.809 ( 0.438 0.000 -3.965) 3.989 2.925 ( 0.324 0.000 -5.186) 5.196 2.945 ( -3.985 0.000 2.843) 4.895 2.954 ( 7.709 0.000 -2.436) 8.084 3.008 ( -4.524 0.000 -2.135) 5.002 3.082 ( -1.435 0.000 3.363) 3.656 3.104 ( -0.299 0.000 4.816) 4.826 3.176 ( -1.408 0.000 1.769) 2.261 3.232 ( -3.351 0.000 -0.805) 3.446 3.242 ( -9.251 0.000 4.691) 10.372 3.290 ( -0.458 0.000 4.452) 4.476 3.322 ( -0.178 0.000 1.439) 1.450 3.347 ( -2.311 0.000 3.722) 4.381 3.415 ( -0.790 0.000 -6.058) 6.110 3.471 ( -3.118 0.000 -3.412) 4.622 3.499 ( 2.143 0.000 0.312) 2.166 3.568 ( -0.319 0.000 -2.893) 2.911 3.570 ( -0.318 0.000 0.324) 0.454 3.610 ( -0.369 0.000 -0.139) 0.394 3.658 ( -4.236 0.000 -2.700) 5.024 3.670 ( -3.526 0.000 -5.848) 6.829 3.751 ( -1.481 0.000 -4.139) 4.396 3.885 ( 5.251 0.000 -4.301) 6.788 3.942 ( 1.404 0.000 0.597) 1.526 3.966 ( 1.575 0.000 0.199) 1.587 3.978 ( 0.944 0.000 1.885) 2.109 4.032 ( 3.637 0.000 -0.426) 3.662 4.119 ( -4.041 0.000 3.191) 5.149 4.229 ( -0.048 0.000 1.438) 1.439 4.377 ( -1.810 0.000 -1.705) 2.486 4.394 ( 0.933 0.000 1.952) 2.164 4.596 ( 2.556 0.000 -1.549) 2.989 5.159 ( 3.183 0.000 0.965) 3.326 5.218 ( 1.874 0.000 -0.234) 1.888 5.331 ( 1.945 0.000 0.661) 2.054 5.425 ( 2.226 0.000 -1.720) 2.813 5.446 ( -1.667 0.000 0.286) 1.692 5.495 ( -2.318 0.000 -0.758) 2.438 5.507 ( 0.693 0.000 0.823) 1.076 5.560 ( -1.306 0.000 -0.173) 1.318 6.159 ( -3.207 0.000 0.562) 3.256 6.187 ( 2.357 0.000 0.105) 2.359 6.223 ( 0.932 0.000 -0.954) 1.334 6.229 ( -3.041 0.000 0.156) 3.045 6.252 ( -1.069 0.000 -0.732) 1.296 6.281 ( 0.463 0.000 -0.630) 0.782 6.351 ( 1.099 0.000 2.488) 2.720 6.368 ( -1.253 0.000 1.846) 2.231 6.410 ( 0.003 0.000 2.927) 2.927 6.477 ( -2.152 0.000 -0.826) 2.305 6.548 ( 4.294 0.000 -4.147) 5.970 6.617 ( 1.156 0.000 -1.731) 2.082 10.944 ( 0.211 0.000 0.239) 0.319 10.959 ( -0.046 0.000 -0.133) 0.140 10.998 ( -0.279 0.000 0.253) 0.376 11.022 ( 0.002 0.000 -0.765) 0.765 11.683 ( 0.203 0.000 -0.431) 0.477 11.747 ( 0.986 0.000 -2.897) 3.060 11.829 ( -0.977 0.000 -1.749) 2.003 11.852 ( -1.011 0.000 -1.651) 1.936 11.884 ( 0.271 0.000 0.418) 0.498 11.921 ( -0.246 0.000 -0.333) 0.414 11.990 ( 1.347 0.000 2.950) 3.244 12.101 ( -2.970 0.000 1.234) 3.216 12.164 ( 0.815 0.000 0.824) 1.159 12.248 ( -0.560 0.000 -0.999) 1.145 12.437 ( 1.487 0.000 3.865) 4.142 12.607 ( -3.323 0.000 2.023) 3.890 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.33 0.00 0.20) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 15.765 0.000 9.104) 18.205 0.918 ( 16.836 0.000 5.356) 17.667 1.260 ( -0.136 0.000 -6.259) 6.261 1.335 ( -7.537 0.000 3.414) 8.274 1.377 ( 17.271 0.000 9.448) 19.686 1.393 ( 2.697 0.000 1.314) 3.000 1.443 ( -1.935 0.000 3.488) 3.988 1.542 ( -3.232 0.000 0.991) 3.381 1.563 ( -5.648 0.000 4.200) 7.039 1.573 ( 12.003 0.000 -4.250) 12.733 1.623 ( -0.288 0.000 3.001) 3.015 1.735 ( 1.886 0.000 5.380) 5.701 1.826 ( -6.372 0.000 -2.553) 6.864 1.828 ( 0.846 0.000 -3.475) 3.577 1.916 ( 3.450 0.000 8.358) 9.042 1.981 ( -0.221 0.000 -0.780) 0.811 1.995 ( 1.846 0.000 5.375) 5.683 2.045 ( -0.046 0.000 -0.409) 0.412 2.108 ( 0.849 0.000 1.988) 2.161 2.186 ( -5.172 0.000 0.210) 5.176 2.307 ( -1.812 0.000 -7.636) 7.848 2.336 ( 3.616 0.000 3.996) 5.389 2.407 ( 3.187 0.000 1.016) 3.345 2.434 ( -3.297 0.000 -4.306) 5.424 2.573 ( 4.261 0.000 -2.366) 4.874 2.715 ( -0.076 0.000 3.191) 3.192 2.729 ( 1.302 0.000 1.632) 2.088 2.792 ( 3.969 0.000 4.027) 5.654 2.823 ( -3.329 0.000 -2.560) 4.200 2.859 ( -0.534 0.000 -0.755) 0.925 2.883 ( -6.575 0.000 1.322) 6.707 2.906 ( -0.750 0.000 -1.687) 1.846 3.048 ( -0.765 0.000 -1.774) 1.932 3.083 ( -4.964 0.000 7.662) 9.130 3.093 ( 3.081 0.000 0.312) 3.096 3.104 ( -2.695 0.000 -2.438) 3.634 3.176 ( 3.271 0.000 1.553) 3.621 3.189 ( -2.016 0.000 0.560) 2.092 3.260 ( -2.647 0.000 0.483) 2.690 3.306 ( -1.964 0.000 -0.530) 2.035 3.319 ( -0.067 0.000 0.427) 0.433 3.396 ( -1.813 0.000 -4.264) 4.634 3.440 ( -0.088 0.000 -4.448) 4.449 3.538 ( 1.903 0.000 0.155) 1.909 3.549 ( -1.430 0.000 -3.944) 4.196 3.577 ( -5.362 0.000 -5.137) 7.425 3.590 ( 1.589 0.000 1.327) 2.070 3.592 ( -3.057 0.000 -3.498) 4.645 3.599 ( 0.062 0.000 -0.523) 0.527 3.713 ( -2.661 0.000 -2.627) 3.739 3.944 ( 1.560 0.000 -3.213) 3.572 3.973 ( 1.723 0.000 1.308) 2.164 3.976 ( -0.809 0.000 2.407) 2.539 3.995 ( 1.173 0.000 1.022) 1.556 4.093 ( 2.503 0.000 -0.544) 2.561 4.101 ( 1.048 0.000 -0.465) 1.147 4.236 ( 1.045 0.000 0.662) 1.237 4.330 ( -3.053 0.000 -1.286) 3.313 4.441 ( 3.755 0.000 4.119) 5.573 4.587 ( -2.709 0.000 3.224) 4.211 5.235 ( 4.722 0.000 0.337) 4.734 5.265 ( 3.043 0.000 -0.139) 3.046 5.384 ( 3.589 0.000 1.020) 3.731 5.404 ( -2.782 0.000 0.276) 2.796 5.436 ( -3.959 0.000 -0.290) 3.970 5.472 ( 2.046 0.000 -1.065) 2.306 5.518 ( -0.750 0.000 0.160) 0.767 5.532 ( -0.520 0.000 -0.304) 0.602 6.124 ( -0.674 0.000 -0.816) 1.059 6.174 ( -2.795 0.000 -0.461) 2.832 6.238 ( 2.450 0.000 -0.160) 2.455 6.246 ( 0.500 0.000 -1.488) 1.570 6.250 ( 2.167 0.000 -0.116) 2.170 6.284 ( -0.283 0.000 -1.763) 1.786 6.342 ( -1.219 0.000 1.090) 1.635 6.362 ( 0.495 0.000 3.214) 3.252 6.407 ( -0.686 0.000 2.995) 3.072 6.423 ( -3.537 0.000 -0.711) 3.608 6.591 ( 1.333 0.000 -2.691) 3.003 6.623 ( -0.392 0.000 -1.901) 1.941 10.947 ( 0.174 0.000 0.151) 0.230 10.957 ( -0.241 0.000 -0.106) 0.263 10.999 ( 0.333 0.000 -0.025) 0.334 11.017 ( -0.430 0.000 -0.528) 0.681 11.691 ( 0.737 0.000 -1.274) 1.472 11.743 ( -1.404 0.000 -1.850) 2.322 11.816 ( -0.134 0.000 -3.776) 3.779 11.835 ( -0.837 0.000 -3.142) 3.252 11.892 ( 0.515 0.000 0.347) 0.621 11.914 ( -0.518 0.000 -0.077) 0.523 12.014 ( 1.213 0.000 2.726) 2.983 12.059 ( -1.643 0.000 2.574) 3.054 12.184 ( 1.343 0.000 0.310) 1.379 12.233 ( -1.045 0.000 -0.711) 1.264 12.472 ( 2.197 0.000 3.438) 4.080 12.557 ( -2.396 0.000 2.633) 3.560 ======================= Grid point 38 (16/36) ======================= q-point: (-0.50 0.00 0.20) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -15.675 0.000 5.827) 16.723 1.070 ( 15.675 0.000 5.827) 16.723 1.174 ( -9.818 0.000 -0.955) 9.864 1.174 ( 9.818 0.000 -0.955) 9.864 1.441 ( -3.775 0.000 4.067) 5.549 1.441 ( 3.775 0.000 4.067) 5.549 1.489 ( -2.019 0.000 0.899) 2.210 1.489 ( 2.019 0.000 0.899) 2.210 1.668 ( -8.751 0.000 -0.193) 8.753 1.668 ( 8.751 0.000 -0.193) 8.753 1.675 ( -6.514 0.000 2.146) 6.858 1.675 ( 6.514 0.000 2.146) 6.858 1.804 ( -8.263 0.000 1.707) 8.437 1.804 ( 8.263 0.000 1.707) 8.437 1.969 ( -3.536 0.000 4.410) 5.653 1.969 ( 3.536 0.000 4.410) 5.653 2.056 ( -5.383 0.000 -3.053) 6.189 2.056 ( 5.383 0.000 -3.053) 6.189 2.073 ( -2.999 0.000 3.588) 4.677 2.073 ( 2.999 0.000 3.588) 4.677 2.348 ( -5.052 0.000 -3.916) 6.392 2.348 ( 5.052 0.000 -3.916) 6.392 2.394 ( -3.358 0.000 2.785) 4.363 2.394 ( 3.358 0.000 2.785) 4.363 2.678 ( -6.727 0.000 -0.737) 6.767 2.678 ( 6.727 0.000 -0.737) 6.767 2.778 ( -3.396 0.000 2.344) 4.127 2.778 ( 3.396 0.000 2.344) 4.127 2.789 ( -4.285 0.000 0.972) 4.394 2.789 ( 4.285 0.000 0.972) 4.394 2.946 ( -7.218 0.000 -0.294) 7.224 2.946 ( 7.218 0.000 -0.294) 7.224 2.969 ( -5.622 0.000 1.048) 5.719 2.969 ( 5.622 0.000 1.048) 5.719 3.133 ( -3.520 0.000 1.524) 3.836 3.133 ( 3.520 0.000 1.524) 3.836 3.177 ( -4.857 0.000 -0.901) 4.940 3.177 ( 4.857 0.000 -0.901) 4.940 3.257 ( -3.270 0.000 -1.576) 3.630 3.257 ( 3.270 0.000 -1.576) 3.630 3.353 ( -2.824 0.000 -1.943) 3.428 3.353 ( 2.824 0.000 -1.943) 3.428 3.470 ( -3.808 0.000 -5.587) 6.761 3.470 ( 3.808 0.000 -5.587) 6.761 3.556 ( -0.992 0.000 -3.677) 3.809 3.556 ( 0.992 0.000 -3.677) 3.809 3.571 ( -1.627 0.000 0.551) 1.718 3.571 ( 1.627 0.000 0.551) 1.718 3.654 ( -3.534 0.000 -0.777) 3.619 3.654 ( 3.534 0.000 -0.777) 3.619 3.961 ( -0.714 0.000 -0.614) 0.942 3.961 ( 0.714 0.000 -0.614) 0.942 3.998 ( -0.800 0.000 1.543) 1.738 3.998 ( 0.800 0.000 1.543) 1.738 4.116 ( -0.019 0.000 -0.578) 0.578 4.116 ( 0.019 0.000 -0.578) 0.578 4.273 ( -2.859 0.000 -0.479) 2.899 4.273 ( 2.859 0.000 -0.479) 2.899 4.519 ( -4.290 0.000 4.789) 6.430 4.519 ( 4.290 0.000 4.789) 6.430 5.305 ( -0.965 0.000 -0.336) 1.022 5.305 ( 0.965 0.000 -0.336) 1.022 5.369 ( -1.366 0.000 0.416) 1.428 5.369 ( 1.366 0.000 0.416) 1.428 5.452 ( -3.335 0.000 1.008) 3.484 5.452 ( 3.335 0.000 1.008) 3.484 5.524 ( -1.067 0.000 -0.880) 1.383 5.524 ( 1.067 0.000 -0.880) 1.383 6.133 ( -1.516 0.000 -0.948) 1.788 6.133 ( 1.516 0.000 -0.948) 1.788 6.266 ( -1.415 0.000 -1.932) 2.395 6.266 ( 1.415 0.000 -1.932) 2.395 6.269 ( -0.931 0.000 0.410) 1.017 6.269 ( 0.931 0.000 0.410) 1.017 6.356 ( -3.122 0.000 -0.371) 3.144 6.356 ( 3.122 0.000 -0.371) 3.144 6.383 ( -1.611 0.000 3.066) 3.464 6.383 ( 1.611 0.000 3.066) 3.464 6.611 ( -0.885 0.000 -2.086) 2.266 6.611 ( 0.885 0.000 -2.086) 2.266 10.951 ( -0.283 0.000 0.007) 0.283 10.951 ( 0.283 0.000 0.007) 0.283 11.008 ( -0.514 0.000 -0.243) 0.569 11.008 ( 0.514 0.000 -0.243) 0.569 11.712 ( -1.562 0.000 -1.695) 2.305 11.712 ( 1.562 0.000 -1.695) 2.305 11.821 ( -0.593 0.000 -3.943) 3.988 11.821 ( 0.593 0.000 -3.943) 3.988 11.903 ( -0.631 0.000 0.180) 0.656 11.903 ( 0.631 0.000 0.180) 0.656 12.035 ( -1.128 0.000 2.777) 2.998 12.035 ( 1.128 0.000 2.777) 2.998 12.210 ( -1.377 0.000 -0.257) 1.401 12.210 ( 1.377 0.000 -0.257) 1.401 12.514 ( -2.318 0.000 2.927) 3.733 12.514 ( 2.318 0.000 2.927) 3.733 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.20 0.20) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 15.331 9.890) 18.245 0.594 ( 0.000 13.368 15.977) 20.832 0.919 ( 0.000 20.914 17.064) 26.992 1.211 ( 0.000 -0.303 -2.416) 2.435 1.301 ( 0.000 6.543 -5.252) 8.390 1.372 ( 0.000 3.428 0.646) 3.489 1.455 ( 0.000 -10.357 3.778) 11.025 1.560 ( 0.000 -9.610 1.686) 9.756 1.568 ( 0.000 -7.490 3.909) 8.449 1.624 ( 0.000 -3.261 1.900) 3.774 1.653 ( 0.000 4.520 -0.713) 4.575 1.708 ( 0.000 1.346 -2.532) 2.868 1.753 ( 0.000 0.560 -2.749) 2.806 1.826 ( 0.000 2.392 5.397) 5.904 1.882 ( 0.000 -2.581 -4.905) 5.543 1.959 ( 0.000 6.288 5.378) 8.274 2.062 ( 0.000 -1.813 0.102) 1.816 2.116 ( 0.000 1.492 1.523) 2.132 2.143 ( 0.000 -5.591 -1.300) 5.740 2.193 ( 0.000 6.477 2.328) 6.883 2.219 ( 0.000 1.615 3.367) 3.734 2.294 ( 0.000 -2.964 -1.597) 3.367 2.408 ( 0.000 1.213 -3.244) 3.463 2.534 ( 0.000 1.071 1.070) 1.514 2.571 ( 0.000 6.123 -6.472) 8.910 2.677 ( 0.000 4.185 0.464) 4.211 2.754 ( 0.000 2.239 0.636) 2.327 2.769 ( 0.000 -0.610 2.317) 2.396 2.887 ( 0.000 4.206 -2.422) 4.854 2.892 ( 0.000 3.990 -1.239) 4.178 2.937 ( 0.000 1.299 -4.354) 4.544 2.987 ( 0.000 0.911 2.366) 2.535 3.017 ( 0.000 -2.113 -3.157) 3.799 3.057 ( 0.000 -2.775 2.211) 3.549 3.123 ( 0.000 -1.464 3.999) 4.259 3.127 ( 0.000 -5.780 1.561) 5.987 3.177 ( 0.000 -9.082 4.370) 10.079 3.243 ( 0.000 -8.628 -2.339) 8.939 3.251 ( 0.000 -2.565 -0.963) 2.739 3.275 ( 0.000 -4.330 1.515) 4.587 3.305 ( 0.000 -4.250 2.230) 4.800 3.423 ( 0.000 -1.917 -1.350) 2.345 3.460 ( 0.000 1.451 -2.769) 3.126 3.495 ( 0.000 -12.675 1.311) 12.743 3.536 ( 0.000 -2.948 0.917) 3.087 3.596 ( 0.000 -1.752 -1.275) 2.166 3.640 ( 0.000 5.734 -1.997) 6.072 3.681 ( 0.000 -1.677 -7.222) 7.414 3.711 ( 0.000 7.986 -0.756) 8.022 3.779 ( 0.000 0.578 3.022) 3.077 3.804 ( 0.000 2.459 -3.356) 4.160 3.907 ( 0.000 -1.752 1.637) 2.398 3.939 ( 0.000 -0.397 0.234) 0.461 4.027 ( 0.000 3.069 1.519) 3.424 4.038 ( 0.000 6.773 0.273) 6.779 4.076 ( 0.000 -4.315 1.800) 4.675 4.321 ( 0.000 0.373 2.182) 2.214 4.378 ( 0.000 -1.471 -1.250) 1.930 4.454 ( 0.000 -0.934 -2.712) 2.868 4.454 ( 0.000 1.017 0.878) 1.344 5.181 ( 0.000 3.908 -0.019) 3.908 5.208 ( 0.000 0.883 0.289) 0.929 5.317 ( 0.000 0.160 0.312) 0.351 5.364 ( 0.000 -3.383 -0.516) 3.422 5.457 ( 0.000 -0.321 0.589) 0.671 5.490 ( 0.000 -0.864 0.955) 1.288 5.566 ( 0.000 2.491 -0.746) 2.600 5.577 ( 0.000 0.605 -0.533) 0.807 6.164 ( 0.000 0.267 -0.870) 0.910 6.174 ( 0.000 -0.759 -1.355) 1.553 6.240 ( 0.000 1.338 1.355) 1.905 6.258 ( 0.000 -0.261 -0.530) 0.591 6.268 ( 0.000 0.480 0.122) 0.496 6.322 ( 0.000 0.767 -0.266) 0.811 6.327 ( 0.000 -0.423 1.388) 1.451 6.359 ( 0.000 -0.506 1.339) 1.432 6.397 ( 0.000 -0.664 2.061) 2.166 6.506 ( 0.000 0.582 -1.625) 1.726 6.545 ( 0.000 4.238 -4.039) 5.855 6.578 ( 0.000 -2.058 -0.708) 2.176 10.946 ( 0.000 0.478 0.246) 0.538 10.964 ( 0.000 0.486 -0.147) 0.508 10.995 ( 0.000 -0.939 0.347) 1.001 11.009 ( 0.000 -0.614 -0.144) 0.630 11.691 ( 0.000 0.957 -0.041) 0.958 11.728 ( 0.000 -0.004 -1.452) 1.452 11.842 ( 0.000 1.561 0.281) 1.587 11.869 ( 0.000 0.405 -0.362) 0.543 11.886 ( 0.000 0.659 -0.452) 0.799 11.933 ( 0.000 0.876 -0.436) 0.978 12.012 ( 0.000 0.858 1.646) 1.856 12.099 ( 0.000 -3.483 -0.943) 3.608 12.164 ( 0.000 1.434 0.940) 1.715 12.289 ( 0.000 2.098 -1.806) 2.768 12.400 ( 0.000 -1.470 4.493) 4.728 12.596 ( 0.000 -4.632 0.809) 4.702 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.17 0.20 0.20) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 7.949 10.516 9.691) 16.362 0.702 ( 10.540 9.685 14.248) 20.196 1.098 ( 13.711 11.717 6.477) 19.163 1.274 ( 6.893 0.428 1.231) 7.015 1.332 ( 3.339 7.653 -4.274) 9.379 1.362 ( -0.508 0.587 1.234) 1.458 1.487 ( 2.482 -8.115 2.830) 8.946 1.520 ( -2.564 -7.550 1.864) 8.189 1.581 ( -0.660 -2.311 4.157) 4.802 1.594 ( -5.260 -0.839 0.803) 5.387 1.637 ( -1.608 -1.183 2.883) 3.507 1.688 ( 1.028 3.661 -0.587) 3.848 1.769 ( -0.269 -0.351 -2.985) 3.018 1.808 ( 2.432 -0.384 1.128) 2.709 1.937 ( 2.481 2.946 4.088) 5.617 1.940 ( -0.653 -0.255 0.296) 0.761 2.027 ( -1.592 -3.740 0.086) 4.066 2.081 ( -2.693 -0.444 1.870) 3.309 2.133 ( -2.861 1.895 1.272) 3.660 2.235 ( 3.470 4.826 -2.162) 6.325 2.267 ( -0.963 -2.158 -0.071) 2.364 2.299 ( 5.365 1.710 2.490) 6.157 2.410 ( 0.135 1.492 -0.878) 1.736 2.491 ( -2.275 1.296 -2.430) 3.572 2.571 ( 0.214 4.022 -3.654) 5.438 2.673 ( -0.602 1.013 0.209) 1.197 2.746 ( -1.305 0.488 2.188) 2.594 2.753 ( -0.452 1.418 1.239) 1.937 2.883 ( -0.064 3.400 -1.617) 3.766 2.913 ( -1.554 -0.405 -0.857) 1.820 2.952 ( -0.405 -0.660 -1.404) 1.603 2.990 ( 0.386 1.133 -1.964) 2.300 3.005 ( -1.060 0.791 -1.232) 1.807 3.031 ( 0.409 -1.126 2.071) 2.393 3.090 ( -2.502 -4.761 3.656) 6.503 3.129 ( -2.378 -4.533 1.933) 5.472 3.174 ( -2.442 -2.081 0.557) 3.257 3.202 ( 0.262 -6.661 3.133) 7.366 3.228 ( -2.628 -1.860 0.305) 3.234 3.286 ( 1.503 -6.348 -3.099) 7.222 3.313 ( 1.912 -3.266 2.348) 4.453 3.361 ( -1.937 0.187 3.184) 3.731 3.416 ( -0.870 -2.150 -2.086) 3.120 3.517 ( -1.679 -1.849 -1.652) 2.994 3.572 ( 0.376 -0.910 -1.277) 1.613 3.602 ( 1.542 0.130 -3.723) 4.032 3.615 ( -3.932 0.741 -4.698) 6.171 3.696 ( 1.657 3.453 -3.018) 4.877 3.714 ( -0.056 6.159 -1.246) 6.284 3.769 ( -1.137 0.746 -0.799) 1.577 3.876 ( 5.389 -0.265 -2.630) 6.002 3.913 ( 0.756 -2.207 1.539) 2.795 3.935 ( 0.319 -1.265 -0.146) 1.313 4.016 ( -0.637 3.072 2.437) 3.973 4.057 ( -0.130 -0.614 1.423) 1.556 4.072 ( 1.414 0.843 -0.578) 1.744 4.319 ( -1.834 4.592 1.426) 5.147 4.363 ( -1.666 -1.398 -1.053) 2.416 4.372 ( -0.334 -1.648 1.241) 2.090 4.556 ( 2.830 -3.167 -0.057) 4.248 5.199 ( 2.190 3.428 0.419) 4.089 5.226 ( 1.841 0.905 0.393) 2.089 5.333 ( 1.814 0.016 0.478) 1.876 5.376 ( 1.175 -3.640 -0.232) 3.832 5.443 ( -1.544 -0.215 0.697) 1.708 5.488 ( 0.199 -1.116 0.784) 1.378 5.546 ( -1.798 2.622 -0.733) 3.262 5.564 ( -1.372 0.519 -0.370) 1.513 6.153 ( -1.412 0.071 -1.025) 1.746 6.185 ( 1.378 0.140 -1.089) 1.762 6.213 ( -1.469 0.641 0.729) 1.761 6.250 ( -0.591 -0.034 -0.957) 1.126 6.279 ( -0.314 1.992 -0.725) 2.143 6.288 ( -0.034 0.965 0.002) 0.966 6.345 ( -0.026 -1.537 1.538) 2.174 6.364 ( 0.822 1.281 1.754) 2.322 6.420 ( -0.091 0.158 2.132) 2.140 6.465 ( -1.538 -0.043 -0.292) 1.566 6.556 ( 0.498 -1.040 -3.117) 3.324 6.605 ( 0.847 -0.974 -2.225) 2.573 10.948 ( 0.235 0.478 0.225) 0.578 10.964 ( 0.014 0.547 -0.138) 0.565 10.993 ( -0.050 -0.573 0.224) 0.617 11.014 ( 0.173 -0.718 -0.527) 0.907 11.693 ( 0.282 1.030 -0.578) 1.214 11.743 ( 1.236 -0.493 -2.600) 2.921 11.826 ( -1.696 0.946 -0.302) 1.966 11.854 ( -1.137 0.248 -2.083) 2.386 11.894 ( 0.518 0.907 0.692) 1.253 11.933 ( -0.058 1.114 -0.328) 1.162 12.012 ( 0.010 0.243 1.719) 1.736 12.070 ( -2.187 -2.219 -0.095) 3.117 12.183 ( 1.583 1.717 1.161) 2.607 12.284 ( -0.504 2.798 -1.277) 3.116 12.409 ( 1.059 -2.279 4.310) 4.989 12.564 ( -2.605 -3.814 2.059) 5.056 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.33 0.20 0.20) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 14.843 5.382 6.367) 17.024 0.946 ( 14.827 3.698 8.568) 17.520 1.260 ( 3.576 -0.581 -4.926) 6.115 1.333 ( -2.892 -1.595 -0.685) 3.373 1.364 ( 0.556 -1.363 -0.602) 1.591 1.400 ( -8.667 2.426 3.235) 9.564 1.449 ( -2.279 -4.727 1.824) 5.555 1.513 ( 0.986 3.186 6.237) 7.073 1.533 ( 3.018 -5.200 4.319) 7.402 1.590 ( 6.676 4.032 4.628) 9.068 1.669 ( 4.991 -0.395 2.575) 5.630 1.715 ( 1.986 0.183 0.768) 2.138 1.793 ( 2.890 1.258 0.555) 3.200 1.855 ( 0.235 1.874 1.347) 2.320 1.906 ( -0.871 -2.633 -1.246) 3.040 1.975 ( 0.192 -1.823 -0.655) 1.946 2.004 ( -4.418 -0.488 0.267) 4.453 2.036 ( -0.394 -3.880 -1.619) 4.223 2.093 ( 1.255 7.027 2.654) 7.616 2.223 ( -3.097 2.435 -1.232) 4.127 2.324 ( 4.226 -0.505 1.662) 4.569 2.356 ( 1.115 2.840 1.307) 3.319 2.406 ( -0.591 1.169 3.242) 3.496 2.488 ( -0.776 2.273 -2.231) 3.279 2.580 ( 1.601 0.906 -2.723) 3.287 2.674 ( 1.777 -3.363 0.910) 3.911 2.726 ( 0.796 -2.670 1.164) 3.020 2.757 ( -1.832 0.190 0.443) 1.894 2.815 ( -4.471 -0.366 1.358) 4.687 2.873 ( -3.774 0.302 -1.319) 4.009 2.937 ( -1.878 4.795 1.420) 5.342 2.964 ( -0.183 -2.812 -4.204) 5.061 2.976 ( -1.529 0.031 0.541) 1.622 3.014 ( -0.679 -4.452 2.937) 5.377 3.080 ( -1.273 0.808 1.898) 2.424 3.107 ( 0.771 -1.195 -1.522) 2.083 3.179 ( -0.519 -0.313 1.955) 2.047 3.195 ( 1.964 -0.702 0.675) 2.192 3.234 ( 2.073 -2.713 0.402) 3.438 3.286 ( -1.347 -3.666 -0.658) 3.961 3.351 ( 1.100 1.546 -1.067) 2.177 3.360 ( 2.041 -0.837 -1.380) 2.602 3.406 ( -0.401 -0.506 -1.151) 1.320 3.469 ( -3.438 -1.143 -2.661) 4.495 3.536 ( -3.112 -1.062 -4.295) 5.410 3.566 ( -2.020 0.904 -2.384) 3.253 3.620 ( 1.342 3.848 -2.617) 4.844 3.706 ( -1.147 5.467 -1.533) 5.792 3.715 ( 0.836 6.000 -1.713) 6.295 3.743 ( -1.362 2.499 -0.930) 2.994 3.928 ( 1.297 -1.543 -0.872) 2.196 3.942 ( 1.784 -1.452 -0.239) 2.313 3.964 ( 1.844 -2.610 -0.035) 3.196 3.998 ( -1.237 1.041 1.895) 2.491 4.069 ( 1.469 -2.931 -0.199) 3.284 4.097 ( 0.685 0.521 -1.077) 1.378 4.277 ( -1.455 3.649 0.962) 4.044 4.321 ( -2.658 -0.891 -0.223) 2.812 4.412 ( 3.423 -2.947 3.607) 5.781 4.551 ( -2.708 -3.519 2.457) 5.075 5.258 ( 3.736 1.981 0.348) 4.243 5.273 ( 3.078 0.976 0.508) 3.269 5.380 ( 1.917 -0.840 0.462) 2.143 5.389 ( -0.146 -2.904 0.350) 2.928 5.408 ( -1.279 0.429 1.107) 1.745 5.497 ( 0.454 -0.752 -0.228) 0.908 5.514 ( -1.624 0.978 0.159) 1.902 5.530 ( -1.958 0.225 -0.418) 2.015 6.133 ( -0.449 1.007 -1.327) 1.726 6.171 ( -1.919 0.522 -0.625) 2.085 6.229 ( 1.652 -1.169 -0.532) 2.092 6.250 ( 0.729 0.038 -2.208) 2.325 6.276 ( 0.678 1.979 -0.272) 2.110 6.305 ( 0.909 2.070 -0.980) 2.464 6.335 ( -0.618 -0.314 1.065) 1.271 6.376 ( -2.747 0.483 1.366) 3.105 6.382 ( 0.827 1.081 2.438) 2.792 6.457 ( -1.088 0.822 0.790) 1.576 6.564 ( 0.549 -2.715 -2.449) 3.697 6.598 ( -0.989 -2.511 -1.635) 3.155 10.953 ( 0.255 0.575 0.125) 0.641 10.963 ( -0.181 0.668 -0.132) 0.704 10.996 ( 0.384 -0.389 -0.009) 0.547 11.012 ( -0.314 -0.484 -0.472) 0.745 11.703 ( 0.840 1.186 -1.597) 2.160 11.755 ( -0.681 0.827 -2.766) 2.966 11.797 ( -0.539 -0.986 -2.501) 2.742 11.831 ( -1.321 -0.384 -3.318) 3.591 11.905 ( 0.692 1.223 1.071) 1.766 11.929 ( -0.417 1.464 0.067) 1.524 12.013 ( 0.222 -0.733 1.733) 1.895 12.037 ( -1.280 -1.447 0.899) 2.131 12.214 ( 1.723 2.577 1.188) 3.319 12.269 ( -1.107 3.286 -0.241) 3.475 12.438 ( 1.908 -3.277 3.677) 5.282 12.518 ( -2.345 -3.688 2.669) 5.121 ======================= Grid point 45 (20/36) ======================= q-point: (-0.50 0.20 0.20) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -14.542 3.910 3.411) 15.440 1.115 ( 14.542 3.910 3.411) 15.440 1.200 ( -10.732 1.952 2.098) 11.108 1.200 ( 10.732 1.952 2.098) 11.108 1.363 ( -0.870 -7.236 0.171) 7.290 1.363 ( 0.870 -7.236 0.171) 7.290 1.440 ( -2.069 -0.507 2.774) 3.498 1.440 ( 2.069 -0.507 2.774) 3.498 1.625 ( -3.610 -2.906 3.758) 5.967 1.625 ( 3.610 -2.906 3.758) 5.967 1.766 ( -4.916 -0.227 1.463) 5.134 1.766 ( 4.916 -0.227 1.463) 5.134 1.852 ( -5.350 7.735 4.272) 10.330 1.852 ( 5.350 7.735 4.273) 10.330 1.921 ( -4.181 -3.389 -2.292) 5.850 1.921 ( 4.181 -3.389 -2.292) 5.850 1.982 ( -2.850 -2.349 -4.112) 5.527 1.982 ( 2.850 -2.349 -4.112) 5.527 2.155 ( -3.904 4.320 2.113) 6.194 2.155 ( 3.904 4.320 2.113) 6.194 2.377 ( -1.756 1.514 1.513) 2.769 2.377 ( 1.756 1.514 1.513) 2.769 2.417 ( -5.081 1.609 2.703) 5.976 2.417 ( 5.081 1.609 2.703) 5.976 2.650 ( -5.570 -2.311 -0.880) 6.094 2.650 ( 5.570 -2.311 -0.880) 6.094 2.750 ( -3.132 -3.203 -0.567) 4.516 2.750 ( 3.132 -3.203 -0.567) 4.516 2.794 ( -3.335 -0.448 0.030) 3.365 2.794 ( 3.335 -0.448 0.030) 3.365 2.921 ( -1.641 0.684 2.418) 3.002 2.921 ( 1.641 0.684 2.418) 3.002 3.012 ( -2.893 0.132 -1.597) 3.307 3.012 ( 2.893 0.132 -1.597) 3.307 3.078 ( -2.583 -0.088 0.361) 2.610 3.078 ( 2.583 -0.088 0.361) 2.610 3.203 ( -1.653 -1.089 1.589) 2.538 3.203 ( 1.653 -1.089 1.589) 2.538 3.264 ( -0.899 -1.078 -0.669) 1.555 3.264 ( 0.899 -1.078 -0.669) 1.555 3.387 ( -0.079 1.026 -2.583) 2.780 3.387 ( 0.079 1.026 -2.583) 2.780 3.399 ( -2.490 0.924 -2.167) 3.427 3.399 ( 2.490 0.924 -2.167) 3.427 3.523 ( -1.615 -0.635 -3.680) 4.068 3.523 ( 1.615 -0.635 -3.680) 4.068 3.665 ( -2.923 4.019 -1.855) 5.305 3.665 ( 2.923 4.019 -1.855) 5.305 3.728 ( -0.558 5.932 -0.812) 6.013 3.728 ( 0.558 5.932 -0.812) 6.013 3.952 ( -0.961 -0.749 -0.923) 1.528 3.952 ( 0.961 -0.749 -0.923) 1.528 3.982 ( -0.683 -1.795 1.721) 2.578 3.982 ( 0.683 -1.795 1.721) 2.578 4.093 ( -0.971 -2.063 -1.312) 2.631 4.093 ( 0.971 -2.063 -1.312) 2.631 4.278 ( -1.516 0.753 0.760) 1.855 4.278 ( 1.516 0.753 0.760) 1.855 4.483 ( -4.099 -3.487 3.839) 6.610 4.483 ( 4.099 -3.487 3.839) 6.610 5.313 ( -0.933 0.721 0.208) 1.197 5.313 ( 0.933 0.721 0.208) 1.197 5.363 ( -0.971 -0.643 0.758) 1.390 5.363 ( 0.971 -0.643 0.758) 1.390 5.459 ( -3.684 0.597 0.857) 3.829 5.459 ( 3.684 0.597 0.857) 3.829 5.511 ( -0.698 -1.106 -0.465) 1.388 5.511 ( 0.698 -1.106 -0.465) 1.388 6.140 ( -1.159 1.020 -1.216) 1.965 6.140 ( 1.159 1.020 -1.216) 1.965 6.251 ( -0.838 -1.209 -1.734) 2.274 6.251 ( 0.838 -1.209 -1.734) 2.274 6.303 ( -1.510 2.716 0.350) 3.127 6.303 ( 1.510 2.716 0.350) 3.127 6.335 ( -1.217 -0.390 -0.083) 1.281 6.335 ( 1.217 -0.390 -0.083) 1.281 6.416 ( -2.663 1.749 1.828) 3.673 6.416 ( 2.663 1.749 1.828) 3.673 6.580 ( -1.015 -3.128 -1.755) 3.727 6.580 ( 1.015 -3.128 -1.755) 3.727 10.958 ( -0.320 0.691 -0.027) 0.762 10.958 ( 0.320 0.691 -0.027) 0.762 11.004 ( -0.490 -0.374 -0.219) 0.654 11.004 ( 0.490 -0.374 -0.219) 0.654 11.726 ( -1.663 1.365 -2.179) 3.062 11.726 ( 1.663 1.365 -2.179) 3.062 11.808 ( -1.132 -1.182 -3.770) 4.110 11.808 ( 1.132 -1.182 -3.770) 4.110 11.918 ( -0.725 1.464 0.686) 1.772 11.918 ( 0.725 1.464 0.686) 1.772 12.021 ( -0.579 -1.213 1.470) 1.992 12.021 ( 0.579 -1.213 1.470) 1.992 12.245 ( -1.539 3.111 0.654) 3.532 12.245 ( 1.539 3.111 0.654) 3.532 12.476 ( -2.191 -3.671 3.043) 5.248 12.476 ( 2.191 -3.671 3.043) 5.248 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 0.40 0.20) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.000 15.544 13.603) 20.655 0.881 ( 0.000 16.453 1.849) 16.556 1.114 ( 0.000 -4.230 -5.620) 7.034 1.168 ( 0.000 -15.007 9.398) 17.707 1.350 ( 0.000 0.020 4.723) 4.723 1.410 ( 0.000 -6.555 0.974) 6.627 1.435 ( 0.000 7.377 3.860) 8.326 1.466 ( 0.000 10.562 4.717) 11.568 1.505 ( 0.000 4.573 -0.164) 4.576 1.557 ( 0.000 -1.364 -0.104) 1.368 1.733 ( 0.000 3.328 -3.160) 4.590 1.740 ( 0.000 2.716 -3.260) 4.243 1.752 ( 0.000 -0.563 -3.624) 3.668 1.796 ( 0.000 -4.618 -4.698) 6.588 1.857 ( 0.000 -0.311 2.884) 2.901 1.959 ( 0.000 -2.107 -1.110) 2.381 1.990 ( 0.000 -5.960 -0.309) 5.968 2.039 ( 0.000 -11.874 3.525) 12.386 2.141 ( 0.000 4.344 3.572) 5.624 2.191 ( 0.000 -2.238 3.461) 4.122 2.272 ( 0.000 3.738 7.165) 8.081 2.326 ( 0.000 0.554 7.197) 7.219 2.477 ( 0.000 9.911 -2.825) 10.306 2.599 ( 0.000 4.780 -2.286) 5.298 2.636 ( 0.000 -0.816 -6.260) 6.313 2.696 ( 0.000 -6.747 -0.796) 6.794 2.825 ( 0.000 8.129 -1.132) 8.207 2.850 ( 0.000 6.458 0.478) 6.476 2.928 ( 0.000 1.340 -1.668) 2.140 2.951 ( 0.000 0.133 2.565) 2.569 2.952 ( 0.000 -1.571 -1.317) 2.050 2.956 ( 0.000 -2.481 -1.268) 2.787 2.975 ( 0.000 -3.525 5.771) 6.763 3.016 ( 0.000 -2.833 1.082) 3.033 3.047 ( 0.000 -2.868 0.027) 2.868 3.049 ( 0.000 -2.679 0.155) 2.683 3.069 ( 0.000 1.311 -2.386) 2.723 3.105 ( 0.000 -5.003 -0.434) 5.022 3.193 ( 0.000 -1.969 -3.253) 3.802 3.217 ( 0.000 -3.879 -0.400) 3.899 3.234 ( 0.000 0.565 1.276) 1.395 3.308 ( 0.000 -7.167 1.836) 7.399 3.429 ( 0.000 1.757 -0.150) 1.763 3.477 ( 0.000 -3.027 0.772) 3.124 3.504 ( 0.000 2.781 -3.692) 4.622 3.556 ( 0.000 -2.531 -3.589) 4.392 3.670 ( 0.000 0.129 -4.998) 4.999 3.676 ( 0.000 -0.288 -3.239) 3.252 3.819 ( 0.000 2.449 -0.153) 2.454 3.837 ( 0.000 0.672 -1.487) 1.631 3.847 ( 0.000 5.251 0.671) 5.294 3.889 ( 0.000 -0.521 2.024) 2.090 3.938 ( 0.000 0.794 0.597) 0.994 3.994 ( 0.000 -4.195 0.011) 4.195 4.094 ( 0.000 3.836 1.669) 4.184 4.136 ( 0.000 1.399 -0.117) 1.403 4.297 ( 0.000 -0.182 2.626) 2.632 4.337 ( 0.000 -2.841 0.539) 2.891 4.461 ( 0.000 0.822 -1.088) 1.363 4.468 ( 0.000 0.237 -0.318) 0.397 5.234 ( 0.000 1.741 0.924) 1.971 5.246 ( 0.000 2.077 -0.254) 2.093 5.305 ( 0.000 -1.962 1.445) 2.437 5.311 ( 0.000 -0.946 0.388) 1.023 5.457 ( 0.000 0.389 1.179) 1.242 5.471 ( 0.000 -1.018 1.202) 1.575 5.590 ( 0.000 0.604 -0.768) 0.977 5.593 ( 0.000 0.440 -0.765) 0.882 6.175 ( 0.000 0.709 -2.276) 2.384 6.178 ( 0.000 0.442 -2.655) 2.692 6.244 ( 0.000 -0.227 -0.215) 0.313 6.248 ( 0.000 -0.638 -0.710) 0.955 6.304 ( 0.000 2.527 1.630) 3.008 6.320 ( 0.000 -0.201 1.725) 1.736 6.320 ( 0.000 -0.423 1.172) 1.246 6.348 ( 0.000 -1.662 1.629) 2.327 6.412 ( 0.000 2.999 -0.006) 2.999 6.482 ( 0.000 -3.458 -1.924) 3.957 6.562 ( 0.000 0.742 -0.744) 1.051 6.576 ( 0.000 -0.159 -2.571) 2.575 10.959 ( 0.000 0.860 0.229) 0.890 10.976 ( 0.000 -0.201 0.002) 0.201 10.978 ( 0.000 0.035 0.093) 0.100 10.994 ( 0.000 -0.902 -0.162) 0.917 11.712 ( 0.000 1.032 -0.220) 1.055 11.725 ( 0.000 -0.381 -0.778) 0.866 11.874 ( 0.000 0.929 -1.941) 2.152 11.878 ( 0.000 0.355 -1.160) 1.214 11.920 ( 0.000 2.646 0.717) 2.742 11.945 ( 0.000 0.064 0.106) 0.124 12.004 ( 0.000 -0.413 1.419) 1.478 12.033 ( 0.000 -3.143 -0.084) 3.144 12.208 ( 0.000 2.960 1.176) 3.185 12.271 ( 0.000 -3.338 0.408) 3.363 12.424 ( 0.000 3.792 2.224) 4.396 12.508 ( 0.000 -4.633 1.081) 4.758 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.17 0.40 0.20) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.729 14.545 2.954) 14.860 0.937 ( 6.488 14.291 12.705) 20.193 1.107 ( -0.008 -8.421 -3.448) 9.100 1.217 ( 4.601 -13.654 8.358) 16.657 1.342 ( -1.179 -1.208 3.033) 3.471 1.384 ( -0.814 -3.516 0.843) 3.706 1.457 ( 0.840 6.490 -0.202) 6.547 1.520 ( 3.028 -1.578 0.509) 3.452 1.568 ( 3.158 5.013 3.261) 6.763 1.598 ( 6.479 8.078 2.010) 10.548 1.693 ( -4.875 4.603 -0.545) 6.727 1.720 ( -0.415 -0.651 -1.946) 2.093 1.729 ( -2.708 -2.428 -4.649) 5.903 1.811 ( 3.487 -1.149 -4.500) 5.807 1.905 ( -0.049 0.366 -0.213) 0.426 1.951 ( -1.527 -3.538 3.173) 4.991 1.962 ( 2.070 -0.807 1.926) 2.941 2.069 ( 2.441 -7.211 2.725) 8.086 2.134 ( -2.180 1.053 2.933) 3.803 2.184 ( 2.302 -0.491 1.078) 2.589 2.334 ( 1.940 1.830 6.549) 7.071 2.354 ( 5.602 -1.310 6.131) 8.407 2.448 ( -2.691 8.482 -2.586) 9.266 2.538 ( -4.592 2.162 -2.385) 5.608 2.631 ( -2.116 1.783 -2.926) 4.027 2.684 ( -1.382 -4.304 -0.992) 4.628 2.773 ( -5.199 4.613 0.102) 6.951 2.801 ( -3.642 2.855 0.437) 4.648 2.870 ( -6.469 -5.307 1.072) 8.436 2.893 ( -3.189 -3.406 -1.886) 5.032 2.922 ( 0.612 1.902 -0.987) 2.228 2.947 ( -0.540 -1.940 -1.378) 2.440 3.040 ( 0.548 1.153 0.936) 1.583 3.042 ( 1.853 2.055 0.940) 2.923 3.066 ( 2.346 -3.557 1.910) 4.670 3.072 ( 3.010 -1.575 -0.207) 3.404 3.094 ( 1.536 1.490 -0.605) 2.224 3.138 ( 3.002 -2.330 -0.100) 3.802 3.175 ( -0.598 -2.749 -1.171) 3.047 3.200 ( -2.044 -3.202 -0.274) 3.808 3.272 ( 3.847 0.636 -0.205) 3.904 3.324 ( 2.124 -3.458 1.962) 4.507 3.421 ( -0.588 2.250 -0.819) 2.466 3.476 ( -0.012 -2.835 0.020) 2.835 3.563 ( 2.785 0.593 -4.365) 5.212 3.583 ( 3.716 -1.284 -4.054) 5.648 3.643 ( -2.216 1.927 -3.692) 4.718 3.687 ( 0.434 -2.517 -3.189) 4.086 3.819 ( -0.004 3.631 -1.228) 3.833 3.832 ( -0.392 3.434 0.323) 3.471 3.871 ( 1.584 -0.059 0.005) 1.585 3.888 ( 0.372 -1.004 0.824) 1.351 3.933 ( -0.128 1.232 0.139) 1.246 3.986 ( -0.215 -3.654 0.172) 3.664 4.091 ( -0.991 3.447 1.817) 4.021 4.122 ( -1.154 1.181 -0.329) 1.684 4.310 ( 1.310 -1.456 2.849) 3.457 4.325 ( -1.111 -2.201 0.722) 2.568 4.422 ( -2.608 4.150 -0.541) 4.931 4.494 ( 0.334 -3.456 -0.122) 3.474 5.250 ( 1.613 1.984 1.121) 2.792 5.267 ( 2.122 2.567 0.142) 3.333 5.310 ( 0.741 -2.558 1.273) 2.952 5.323 ( 1.385 -1.414 0.301) 2.002 5.445 ( -1.149 0.576 1.351) 1.865 5.464 ( -0.542 -1.281 1.285) 1.893 5.575 ( -1.621 0.602 -0.483) 1.795 5.577 ( -1.603 0.502 -0.862) 1.888 6.168 ( -0.518 1.202 -2.010) 2.399 6.188 ( 0.670 -0.555 -1.913) 2.101 6.227 ( -1.372 1.061 -0.371) 1.774 6.245 ( -0.453 -0.615 -1.117) 1.353 6.302 ( -0.606 0.635 1.013) 1.340 6.314 ( 0.792 0.177 0.788) 1.131 6.331 ( 1.029 1.543 0.866) 2.047 6.378 ( 1.834 -1.811 1.096) 2.801 6.420 ( 0.747 2.350 0.412) 2.500 6.476 ( -1.050 -1.641 -2.025) 2.810 6.527 ( -2.020 0.898 -0.194) 2.219 6.574 ( -1.295 -2.477 -1.792) 3.320 10.961 ( 0.264 0.847 0.192) 0.908 10.977 ( 0.183 -0.148 -0.010) 0.236 10.980 ( 0.162 0.190 -0.002) 0.250 10.997 ( 0.237 -0.982 -0.315) 1.058 11.716 ( 0.441 1.137 -0.917) 1.526 11.732 ( 0.750 -0.662 -1.537) 1.834 11.851 ( -2.294 0.992 -1.735) 3.043 11.858 ( -1.729 0.074 -2.550) 3.082 11.928 ( 0.613 2.408 1.050) 2.698 11.951 ( 0.525 0.318 0.000) 0.613 11.997 ( -0.577 -0.468 1.395) 1.581 12.024 ( -0.789 -2.594 -0.088) 2.713 12.228 ( 1.940 2.917 1.638) 3.867 12.288 ( 1.650 -2.840 0.606) 3.340 12.410 ( -1.439 3.054 2.675) 4.307 12.485 ( -2.218 -4.290 1.682) 5.114 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.33 0.40 0.20) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 8.990 7.637 2.595) 12.078 1.095 ( 9.890 9.640 8.966) 16.466 1.137 ( 3.666 -8.348 0.004) 9.118 1.290 ( -2.086 -1.935 2.505) 3.791 1.323 ( -1.951 -4.688 0.827) 5.144 1.347 ( 1.467 -9.885 5.763) 11.536 1.466 ( -0.455 6.218 -1.697) 6.462 1.523 ( -7.302 8.392 3.008) 11.523 1.584 ( 1.302 -4.698 -0.817) 4.943 1.591 ( -0.701 4.622 0.792) 4.742 1.670 ( -3.775 -4.845 1.704) 6.374 1.715 ( -0.322 -6.535 -0.070) 6.543 1.766 ( 8.048 6.826 -0.039) 10.553 1.873 ( 3.863 -3.068 -4.728) 6.833 1.916 ( 1.174 2.426 0.114) 2.697 1.953 ( 0.921 -2.153 -2.260) 3.254 2.007 ( 2.206 4.672 3.703) 6.357 2.076 ( -0.965 7.213 1.740) 7.482 2.155 ( 3.360 -5.423 3.137) 7.110 2.209 ( -0.320 -1.924 1.268) 2.326 2.375 ( 2.360 3.576 4.565) 6.261 2.399 ( -2.007 6.370 -0.935) 6.744 2.448 ( 0.826 0.883 5.210) 5.348 2.482 ( 1.437 -3.113 -2.495) 4.240 2.582 ( -2.155 -0.425 -0.509) 2.255 2.620 ( -4.719 -1.973 1.302) 5.278 2.688 ( -3.412 -3.247 -2.462) 5.315 2.710 ( -7.080 -3.536 1.480) 8.051 2.786 ( -0.482 0.180 0.641) 0.822 2.853 ( 0.362 -3.465 -3.538) 4.966 2.929 ( -2.310 1.411 -0.504) 2.753 2.948 ( 0.440 1.536 -2.603) 3.055 3.043 ( -1.445 3.050 5.192) 6.193 3.054 ( -0.706 4.222 2.062) 4.752 3.076 ( 1.006 -0.799 -0.286) 1.316 3.113 ( 0.566 0.616 -2.399) 2.541 3.124 ( 2.349 -1.905 0.695) 3.103 3.168 ( 0.513 -1.720 -2.269) 2.893 3.185 ( 1.547 -2.696 2.671) 4.098 3.201 ( 1.294 -4.659 -0.642) 4.878 3.361 ( 5.082 0.422 -1.322) 5.268 3.371 ( 2.796 0.006 -0.861) 2.926 3.419 ( 0.241 2.906 -0.961) 3.070 3.470 ( -0.908 -1.240 -0.329) 1.571 3.578 ( -0.874 4.334 -3.475) 5.623 3.608 ( -0.836 3.617 -3.262) 4.942 3.650 ( 2.304 -1.357 -3.562) 4.455 3.687 ( -0.154 -3.841 -2.875) 4.800 3.819 ( 0.367 4.405 -0.425) 4.440 3.831 ( 0.279 3.898 0.109) 3.910 3.892 ( 1.166 -2.247 1.361) 2.874 3.903 ( 0.891 -3.111 -0.586) 3.288 3.943 ( 1.051 1.752 -0.773) 2.184 4.001 ( 1.562 -3.692 -1.029) 4.139 4.044 ( -3.701 3.327 0.824) 5.044 4.096 ( -2.242 -1.358 -0.246) 2.633 4.307 ( -0.456 0.329 1.630) 1.724 4.345 ( 2.289 -3.327 2.497) 4.748 4.365 ( -3.146 5.044 0.770) 5.994 4.466 ( -3.120 -5.165 1.155) 6.144 5.288 ( 2.369 1.642 1.313) 3.168 5.313 ( 2.282 2.533 0.602) 3.462 5.331 ( 1.227 -2.797 1.306) 3.322 5.355 ( 1.140 -1.821 0.535) 2.214 5.428 ( 0.241 1.535 1.382) 2.080 5.463 ( 0.617 -2.010 0.940) 2.303 5.533 ( -2.835 0.614 -0.065) 2.901 5.537 ( -2.560 0.240 -0.600) 2.640 6.162 ( 0.101 1.926 -1.723) 2.587 6.197 ( -0.862 0.559 -0.861) 1.341 6.201 ( 0.037 -0.388 -1.332) 1.388 6.235 ( -0.732 -1.565 -1.436) 2.246 6.310 ( 1.583 1.648 -0.140) 2.290 6.331 ( 1.012 -0.295 -0.117) 1.060 6.351 ( 0.823 2.699 -0.761) 2.922 6.392 ( -0.773 -0.440 0.259) 0.926 6.429 ( -0.346 3.379 0.118) 3.399 6.453 ( 0.108 -0.238 0.694) 0.742 6.505 ( -0.855 -2.460 -0.531) 2.658 6.535 ( -2.287 -3.846 -0.676) 4.525 10.967 ( 0.401 0.911 0.072) 0.998 10.980 ( -0.063 0.973 -0.210) 0.997 10.984 ( 0.421 -0.752 0.023) 0.863 10.999 ( -0.130 -0.903 -0.342) 0.974 11.729 ( 1.060 1.371 -2.206) 2.805 11.751 ( 1.254 -0.945 -2.866) 3.268 11.803 ( -2.644 1.067 -2.642) 3.887 11.820 ( -2.206 -0.744 -3.340) 4.072 11.940 ( 0.732 2.285 1.159) 2.664 11.959 ( 0.203 1.310 0.174) 1.337 11.988 ( -0.249 -1.162 1.212) 1.697 12.008 ( -0.900 -1.952 0.084) 2.152 12.270 ( 2.445 3.235 2.189) 4.608 12.321 ( 1.358 -0.021 0.732) 1.543 12.381 ( -1.150 -0.252 3.603) 3.791 12.438 ( -2.618 -4.234 2.395) 5.524 ======================= Grid point 52 (24/36) ======================= q-point: (-0.50 0.40 0.20) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -10.918 0.955 1.159) 11.021 1.152 ( 10.918 0.955 1.159) 11.021 1.214 ( -4.691 -5.568 1.013) 7.351 1.214 ( 4.691 -5.568 1.013) 7.351 1.308 ( -10.842 8.247 5.472) 14.680 1.308 ( 10.842 8.247 5.472) 14.680 1.472 ( -6.129 -4.889 2.966) 8.382 1.472 ( 6.129 -4.889 2.966) 8.382 1.558 ( -0.769 3.238 1.162) 3.525 1.558 ( 0.769 3.238 1.162) 3.525 1.688 ( -2.873 -6.718 0.924) 7.365 1.688 ( 2.873 -6.718 0.924) 7.365 1.888 ( -4.284 1.847 -1.472) 4.892 1.888 ( 4.284 1.847 -1.472) 4.892 1.942 ( -2.670 -2.500 -4.782) 6.020 1.942 ( 2.670 -2.500 -4.782) 6.020 2.051 ( -2.138 9.799 2.915) 10.444 2.051 ( 2.138 9.799 2.915) 10.444 2.194 ( -0.966 -3.172 1.617) 3.689 2.194 ( 0.966 -3.172 1.617) 3.689 2.392 ( -0.465 3.999 2.552) 4.767 2.392 ( 0.465 3.999 2.552) 4.767 2.461 ( -2.581 0.979 3.279) 4.286 2.461 ( 2.581 0.979 3.279) 4.286 2.594 ( -3.652 -2.857 -0.275) 4.645 2.594 ( 3.652 -2.857 -0.275) 4.645 2.625 ( -2.725 -7.054 -2.409) 7.936 2.625 ( 2.725 -7.054 -2.409) 7.936 2.838 ( -4.732 4.021 -0.328) 6.219 2.838 ( 4.732 4.021 -0.328) 6.219 2.911 ( -3.224 -2.951 -0.852) 4.453 2.911 ( 3.224 -2.951 -0.852) 4.453 3.036 ( -0.797 4.032 4.170) 5.855 3.036 ( 0.797 4.032 4.170) 5.855 3.104 ( -1.344 -0.319 -1.253) 1.865 3.104 ( 1.344 -0.319 -1.253) 1.865 3.158 ( -1.299 -0.764 -0.753) 1.685 3.158 ( 1.299 -0.764 -0.753) 1.685 3.211 ( -0.494 -3.860 -0.168) 3.896 3.211 ( 0.494 -3.860 -0.168) 3.895 3.412 ( -1.384 2.272 -1.427) 3.019 3.412 ( 1.384 2.272 -1.427) 3.019 3.438 ( -2.747 0.131 -1.156) 2.984 3.438 ( 2.747 0.131 -1.156) 2.984 3.580 ( -1.650 5.969 -3.009) 6.885 3.580 ( 1.650 5.969 -3.009) 6.885 3.680 ( -0.956 -2.976 -3.124) 4.419 3.680 ( 0.956 -2.976 -3.124) 4.419 3.831 ( -0.508 4.801 0.384) 4.843 3.831 ( 0.508 4.801 0.384) 4.843 3.912 ( -0.528 -3.745 0.847) 3.875 3.912 ( 0.528 -3.745 0.847) 3.875 3.977 ( -2.952 2.337 -0.526) 3.802 3.977 ( 2.952 2.337 -0.526) 3.802 4.041 ( -3.003 -3.523 -1.387) 4.832 4.041 ( 3.003 -3.523 -1.387) 4.832 4.317 ( -1.630 3.483 1.685) 4.198 4.317 ( 1.630 3.483 1.685) 4.198 4.400 ( -3.479 -4.845 2.319) 6.399 4.400 ( 3.479 -4.845 2.319) 6.399 5.328 ( -1.303 0.836 1.175) 1.943 5.328 ( 1.303 0.836 1.175) 1.943 5.346 ( -0.696 -1.023 1.317) 1.807 5.346 ( 0.697 -1.023 1.317) 1.807 5.472 ( -3.543 0.883 0.472) 3.682 5.472 ( 3.543 0.883 0.472) 3.682 5.491 ( -2.295 -0.999 0.052) 2.504 5.491 ( 2.295 -0.999 0.052) 2.504 6.173 ( -1.061 2.270 -1.464) 2.902 6.173 ( 1.061 2.270 -1.464) 2.902 6.218 ( -1.075 -2.212 -1.373) 2.817 6.218 ( 1.075 -2.212 -1.373) 2.817 6.349 ( -0.720 1.363 -0.911) 1.790 6.349 ( 0.720 1.363 -0.911) 1.790 6.353 ( -2.093 1.606 -0.827) 2.765 6.353 ( 2.093 1.606 -0.827) 2.765 6.443 ( -1.532 1.778 1.386) 2.725 6.443 ( 1.532 1.778 1.386) 2.725 6.505 ( -1.066 -4.263 -0.497) 4.422 6.505 ( 1.066 -4.263 -0.497) 4.422 10.975 ( -0.387 1.014 -0.098) 1.090 10.975 ( 0.387 1.014 -0.098) 1.090 10.993 ( -0.441 -0.816 -0.164) 0.942 10.993 ( 0.441 -0.816 -0.164) 0.942 11.756 ( -1.760 1.574 -2.999) 3.816 11.756 ( 1.760 1.574 -2.999) 3.816 11.783 ( -1.637 -1.350 -3.456) 4.056 11.783 ( 1.637 -1.350 -3.456) 4.056 11.954 ( -0.670 2.162 0.909) 2.439 11.954 ( 0.670 2.162 0.909) 2.439 11.993 ( -0.664 -1.787 0.470) 1.963 11.993 ( 0.664 -1.787 0.470) 1.963 12.312 ( -1.937 3.894 1.955) 4.768 12.312 ( 1.937 3.894 1.955) 4.768 12.393 ( -2.092 -4.589 2.900) 5.818 12.393 ( 2.092 -4.589 2.900) 5.818 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 0.40) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.000 0.000 14.741) 14.741 0.781 ( 0.000 0.000 15.045) 15.045 0.993 ( 0.000 0.000 -7.471) 7.471 1.042 ( 0.000 0.000 -9.792) 9.792 1.370 ( 0.000 0.000 22.677) 22.677 1.377 ( 0.000 0.000 3.593) 3.593 1.498 ( 0.000 0.000 -7.332) 7.332 1.640 ( 0.000 0.000 4.088) 4.088 1.648 ( 0.000 0.000 1.023) 1.023 1.706 ( 0.000 0.000 -0.637) 0.637 1.707 ( 0.000 0.000 -3.972) 3.972 1.733 ( 0.000 0.000 2.038) 2.038 1.758 ( 0.000 0.000 0.542) 0.542 1.761 ( 0.000 0.000 -8.919) 8.919 1.938 ( 0.000 0.000 4.690) 4.690 1.991 ( 0.000 0.000 -1.892) 1.892 2.032 ( 0.000 0.000 7.497) 7.497 2.161 ( 0.000 0.000 -5.094) 5.094 2.186 ( 0.000 0.000 2.094) 2.094 2.194 ( 0.000 0.000 0.079) 0.079 2.246 ( 0.000 0.000 0.692) 0.692 2.252 ( 0.000 0.000 1.003) 1.003 2.277 ( 0.000 0.000 0.192) 0.192 2.364 ( 0.000 0.000 -5.873) 5.873 2.582 ( 0.000 0.000 4.779) 4.779 2.695 ( 0.000 0.000 0.727) 0.727 2.708 ( 0.000 0.000 -6.233) 6.233 2.719 ( 0.000 0.000 -2.125) 2.125 2.829 ( 0.000 0.000 -1.585) 1.585 2.835 ( 0.000 0.000 -1.133) 1.133 2.879 ( 0.000 0.000 7.400) 7.400 3.037 ( 0.000 0.000 -2.700) 2.700 3.089 ( 0.000 0.000 6.272) 6.272 3.129 ( 0.000 0.000 0.706) 0.706 3.185 ( 0.000 0.000 2.637) 2.637 3.206 ( 0.000 0.000 0.305) 0.305 3.253 ( 0.000 0.000 -3.016) 3.016 3.256 ( 0.000 0.000 -4.590) 4.590 3.380 ( 0.000 0.000 -0.076) 0.076 3.386 ( 0.000 0.000 3.301) 3.301 3.400 ( 0.000 0.000 2.835) 2.835 3.462 ( 0.000 0.000 -6.591) 6.591 3.464 ( 0.000 0.000 4.626) 4.626 3.493 ( 0.000 0.000 2.290) 2.290 3.514 ( 0.000 0.000 1.305) 1.305 3.559 ( 0.000 0.000 -3.964) 3.964 3.585 ( 0.000 0.000 -3.094) 3.094 3.594 ( 0.000 0.000 -6.045) 6.045 3.599 ( 0.000 0.000 1.189) 1.189 3.647 ( 0.000 0.000 -4.795) 4.795 3.934 ( 0.000 0.000 0.355) 0.355 3.941 ( 0.000 0.000 9.337) 9.337 3.942 ( 0.000 0.000 -0.383) 0.383 3.956 ( 0.000 0.000 0.441) 0.441 3.974 ( 0.000 0.000 -0.949) 0.949 4.161 ( 0.000 0.000 -9.788) 9.788 4.279 ( 0.000 0.000 2.771) 2.771 4.341 ( 0.000 0.000 -2.914) 2.914 4.419 ( 0.000 0.000 2.252) 2.252 4.458 ( 0.000 0.000 -0.464) 0.464 5.160 ( 0.000 0.000 1.568) 1.568 5.188 ( 0.000 0.000 -0.960) 0.960 5.327 ( 0.000 0.000 0.925) 0.925 5.358 ( 0.000 0.000 -2.008) 2.008 5.472 ( 0.000 0.000 0.741) 0.741 5.493 ( 0.000 0.000 -1.158) 1.158 5.537 ( 0.000 0.000 1.208) 1.208 5.558 ( 0.000 0.000 -0.798) 0.798 6.172 ( 0.000 0.000 0.590) 0.590 6.189 ( 0.000 0.000 -1.025) 1.025 6.250 ( 0.000 0.000 0.078) 0.078 6.251 ( 0.000 0.000 1.238) 1.238 6.260 ( 0.000 0.000 -0.093) 0.093 6.286 ( 0.000 0.000 -1.312) 1.312 6.374 ( 0.000 0.000 2.443) 2.443 6.417 ( 0.000 0.000 -1.147) 1.147 6.428 ( 0.000 0.000 2.230) 2.230 6.470 ( 0.000 0.000 -1.666) 1.666 6.492 ( 0.000 0.000 3.421) 3.421 6.560 ( 0.000 0.000 -2.671) 2.671 10.948 ( 0.000 0.000 0.360) 0.360 10.955 ( 0.000 0.000 -0.283) 0.283 11.009 ( 0.000 0.000 0.101) 0.101 11.012 ( 0.000 0.000 -0.155) 0.155 11.680 ( 0.000 0.000 0.127) 0.127 11.694 ( 0.000 0.000 -1.204) 1.204 11.834 ( 0.000 0.000 0.602) 0.602 11.853 ( 0.000 0.000 -0.874) 0.874 11.894 ( 0.000 0.000 0.710) 0.710 11.910 ( 0.000 0.000 -0.714) 0.714 12.043 ( 0.000 0.000 3.040) 3.040 12.101 ( 0.000 0.000 -2.368) 2.368 12.185 ( 0.000 0.000 1.653) 1.653 12.222 ( 0.000 0.000 -1.690) 1.690 12.520 ( 0.000 0.000 4.677) 4.677 12.606 ( 0.000 0.000 -3.306) 3.306 ======================= Grid point 71 (26/36) ======================= q-point: ( 0.17 0.00 0.40) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 9.858 0.000 15.213) 18.128 0.865 ( 8.139 0.000 11.640) 14.203 1.073 ( 3.067 0.000 -8.317) 8.864 1.111 ( 11.310 0.000 -8.822) 14.344 1.396 ( 2.207 0.000 4.006) 4.574 1.444 ( 7.636 0.000 17.512) 19.105 1.512 ( 1.090 0.000 -5.519) 5.626 1.584 ( -5.527 0.000 0.972) 5.612 1.618 ( -2.329 0.000 4.744) 5.285 1.694 ( -1.476 0.000 1.267) 1.945 1.707 ( -2.768 0.000 1.118) 2.985 1.714 ( 0.308 0.000 -3.513) 3.526 1.732 ( -1.623 0.000 -3.496) 3.854 1.811 ( 3.407 0.000 -3.055) 4.576 1.951 ( 2.682 0.000 1.179) 2.930 2.001 ( 0.834 0.000 -1.714) 1.906 2.067 ( 3.022 0.000 7.046) 7.667 2.144 ( -4.493 0.000 2.715) 5.249 2.176 ( 1.236 0.000 -2.755) 3.020 2.197 ( -3.579 0.000 5.561) 6.613 2.223 ( -2.178 0.000 -4.466) 4.969 2.291 ( 5.440 0.000 2.274) 5.896 2.322 ( 6.770 0.000 -0.759) 6.812 2.332 ( -1.694 0.000 -6.805) 7.013 2.571 ( -0.814 0.000 4.365) 4.440 2.691 ( -1.179 0.000 -6.162) 6.274 2.727 ( 0.901 0.000 -0.329) 0.959 2.740 ( 4.505 0.000 -0.262) 4.513 2.852 ( 2.160 0.000 -0.166) 2.167 2.853 ( -2.547 0.000 6.527) 7.006 2.896 ( 5.352 0.000 -2.924) 6.098 2.982 ( -5.132 0.000 -2.177) 5.575 3.045 ( -3.882 0.000 5.346) 6.607 3.171 ( -1.242 0.000 3.541) 3.753 3.172 ( 0.323 0.000 -0.983) 1.035 3.179 ( -4.543 0.000 -2.008) 4.967 3.203 ( -0.259 0.000 0.327) 0.417 3.256 ( -0.235 0.000 -3.165) 3.174 3.348 ( -3.905 0.000 2.223) 4.493 3.355 ( -3.871 0.000 1.826) 4.280 3.364 ( -3.281 0.000 1.523) 3.617 3.394 ( -4.043 0.000 -2.332) 4.667 3.429 ( -3.931 0.000 3.076) 4.991 3.515 ( 1.933 0.000 1.747) 2.605 3.516 ( -1.234 0.000 -1.827) 2.205 3.535 ( -2.836 0.000 -5.159) 5.887 3.565 ( -2.501 0.000 -4.535) 5.179 3.566 ( -0.336 0.000 -1.456) 1.495 3.613 ( 0.439 0.000 0.533) 0.690 3.652 ( 0.393 0.000 -3.946) 3.965 3.898 ( -0.866 0.000 4.497) 4.580 3.957 ( 2.186 0.000 0.645) 2.279 3.966 ( 2.299 0.000 -0.208) 2.309 3.989 ( 0.586 0.000 -2.118) 2.197 4.025 ( 3.926 0.000 1.372) 4.159 4.100 ( -3.121 0.000 -4.445) 5.431 4.272 ( -0.685 0.000 2.479) 2.572 4.328 ( -1.353 0.000 -2.657) 2.982 4.461 ( 4.108 0.000 4.172) 5.855 4.541 ( 5.621 0.000 -3.118) 6.428 5.184 ( 2.534 0.000 1.276) 2.837 5.207 ( 2.062 0.000 -0.816) 2.218 5.351 ( 2.539 0.000 1.250) 2.830 5.386 ( 2.737 0.000 -1.907) 3.336 5.456 ( -1.703 0.000 0.706) 1.844 5.475 ( -1.909 0.000 -1.004) 2.157 5.530 ( -0.400 0.000 1.152) 1.220 5.550 ( -0.834 0.000 -0.698) 1.088 6.190 ( -4.387 0.000 1.850) 4.761 6.192 ( 2.006 0.000 0.385) 2.043 6.204 ( 1.525 0.000 -0.773) 1.710 6.220 ( -3.990 0.000 -0.828) 4.075 6.242 ( -1.201 0.000 0.026) 1.202 6.260 ( -0.346 0.000 -1.299) 1.344 6.412 ( -1.717 0.000 2.067) 2.688 6.414 ( 2.511 0.000 3.162) 4.038 6.451 ( -2.007 0.000 -1.577) 2.553 6.478 ( 3.985 0.000 -2.496) 4.702 6.486 ( -0.678 0.000 3.481) 3.547 6.564 ( 0.215 0.000 -3.258) 3.265 10.950 ( 0.141 0.000 0.299) 0.330 10.955 ( 0.013 0.000 -0.221) 0.221 11.004 ( -0.378 0.000 0.259) 0.458 11.010 ( -0.218 0.000 -0.388) 0.445 11.678 ( -0.167 0.000 0.220) 0.276 11.698 ( 0.324 0.000 -1.626) 1.658 11.810 ( -2.426 0.000 -0.199) 2.434 11.820 ( -2.906 0.000 -1.098) 3.106 11.896 ( 0.191 0.000 0.660) 0.688 11.910 ( 0.008 0.000 -0.612) 0.612 12.056 ( 1.064 0.000 2.737) 2.936 12.098 ( -0.243 0.000 -1.181) 1.206 12.188 ( 0.272 0.000 1.405) 1.431 12.220 ( -0.230 0.000 -1.505) 1.523 12.528 ( 0.768 0.000 4.195) 4.265 12.599 ( -0.725 0.000 -2.247) 2.361 ======================= Grid point 72 (27/36) ======================= q-point: ( 0.33 0.00 0.40) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 8.721 0.000 4.892) 10.000 1.049 ( 11.743 0.000 14.878) 18.954 1.135 ( 2.899 0.000 -5.237) 5.986 1.340 ( 12.023 0.000 -10.544) 15.992 1.447 ( -8.898 0.000 5.812) 10.628 1.456 ( 3.832 0.000 4.044) 5.571 1.516 ( -0.691 0.000 0.053) 0.693 1.566 ( -2.742 0.000 4.422) 5.203 1.588 ( 2.839 0.000 -3.001) 4.131 1.643 ( -3.533 0.000 2.481) 4.317 1.674 ( -0.245 0.000 0.962) 0.992 1.719 ( -0.094 0.000 -6.687) 6.687 1.751 ( 6.891 0.000 5.916) 9.082 1.877 ( 4.177 0.000 1.147) 4.332 2.003 ( 1.663 0.000 -0.661) 1.790 2.016 ( -6.356 0.000 3.520) 7.265 2.034 ( 1.581 0.000 -0.188) 1.592 2.101 ( -6.736 0.000 -3.369) 7.532 2.117 ( 2.382 0.000 5.334) 5.841 2.182 ( -1.058 0.000 -0.700) 1.268 2.218 ( 1.499 0.000 1.049) 1.830 2.311 ( -1.683 0.000 -6.281) 6.502 2.425 ( 7.279 0.000 3.988) 8.300 2.461 ( 5.998 0.000 1.689) 6.231 2.577 ( 2.742 0.000 3.159) 4.183 2.694 ( 1.973 0.000 -6.754) 7.037 2.764 ( 3.365 0.000 2.552) 4.223 2.804 ( -2.050 0.000 4.459) 4.908 2.838 ( 4.583 0.000 -3.803) 5.955 2.872 ( -6.201 0.000 -0.027) 6.201 2.892 ( 2.447 0.000 4.466) 5.092 2.945 ( -6.065 0.000 3.739) 7.125 2.982 ( 2.960 0.000 -3.786) 4.805 3.033 ( -7.587 0.000 -3.998) 8.576 3.152 ( -0.446 0.000 3.687) 3.714 3.199 ( 0.029 0.000 -0.081) 0.085 3.202 ( 0.251 0.000 1.349) 1.372 3.251 ( -5.194 0.000 3.395) 6.205 3.265 ( -5.525 0.000 0.196) 5.528 3.266 ( 1.186 0.000 -0.399) 1.251 3.284 ( -4.527 0.000 -1.326) 4.717 3.346 ( -1.617 0.000 -2.210) 2.738 3.354 ( -3.269 0.000 -1.166) 3.471 3.443 ( -5.836 0.000 -6.073) 8.422 3.492 ( -1.518 0.000 -1.454) 2.102 3.517 ( -2.415 0.000 -3.113) 3.940 3.546 ( 1.466 0.000 0.969) 1.757 3.578 ( 0.565 0.000 -1.488) 1.592 3.622 ( 1.071 0.000 1.478) 1.825 3.657 ( 0.020 0.000 -2.116) 2.116 3.901 ( 0.721 0.000 0.385) 0.817 3.960 ( -2.581 0.000 -3.844) 4.630 4.001 ( 2.279 0.000 1.080) 2.522 4.011 ( 2.086 0.000 0.233) 2.099 4.091 ( 2.894 0.000 0.898) 3.030 4.103 ( 1.828 0.000 0.147) 1.833 4.259 ( -0.527 0.000 1.464) 1.556 4.295 ( -2.060 0.000 -1.858) 2.774 4.542 ( 4.156 0.000 4.543) 6.157 4.608 ( 1.512 0.000 -1.291) 1.988 5.245 ( 3.797 0.000 0.606) 3.845 5.258 ( 3.199 0.000 -0.515) 3.240 5.412 ( 3.753 0.000 1.515) 4.047 5.413 ( -2.804 0.000 0.600) 2.868 5.426 ( -3.221 0.000 -0.571) 3.271 5.445 ( 3.292 0.000 -1.450) 3.597 5.524 ( -0.565 0.000 0.211) 0.603 5.527 ( -1.585 0.000 -0.051) 1.586 6.127 ( -2.108 0.000 0.879) 2.284 6.152 ( -3.018 0.000 -1.317) 3.293 6.230 ( -0.005 0.000 0.226) 0.226 6.238 ( 2.673 0.000 0.171) 2.678 6.244 ( 2.820 0.000 -0.333) 2.840 6.251 ( -0.534 0.000 -1.435) 1.531 6.371 ( -2.476 0.000 1.512) 2.901 6.401 ( -3.210 0.000 -1.290) 3.460 6.438 ( 0.217 0.000 3.555) 3.561 6.468 ( -1.230 0.000 2.198) 2.519 6.533 ( 2.030 0.000 -2.084) 2.909 6.564 ( -0.155 0.000 -3.304) 3.308 10.951 ( 0.002 0.000 0.183) 0.183 10.954 ( -0.142 0.000 -0.120) 0.186 11.000 ( 0.046 0.000 0.147) 0.154 11.006 ( -0.177 0.000 -0.410) 0.446 11.678 ( 0.233 0.000 0.283) 0.367 11.702 ( -0.022 0.000 -1.739) 1.739 11.758 ( -2.501 0.000 -1.208) 2.777 11.770 ( -2.276 0.000 -2.224) 3.182 11.901 ( 0.293 0.000 0.471) 0.555 11.910 ( -0.107 0.000 -0.307) 0.325 12.074 ( 0.862 0.000 2.206) 2.369 12.093 ( -0.254 0.000 0.450) 0.517 12.195 ( 0.487 0.000 0.726) 0.874 12.214 ( -0.421 0.000 -0.969) 1.057 12.545 ( 1.010 0.000 2.936) 3.105 12.583 ( -1.005 0.000 -0.401) 1.082 ======================= Grid point 73 (28/36) ======================= q-point: (-0.50 0.00 0.40) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -2.744 0.000 -1.111) 2.961 1.144 ( 2.744 0.000 -1.111) 2.961 1.260 ( -11.048 0.000 11.484) 15.936 1.260 ( 11.048 0.000 11.484) 15.936 1.500 ( -1.247 0.000 0.277) 1.278 1.500 ( 1.247 0.000 0.277) 1.278 1.523 ( -7.504 0.000 -11.254) 13.527 1.523 ( 7.504 0.000 -11.254) 13.527 1.573 ( -3.751 0.000 6.537) 7.536 1.573 ( 3.751 0.000 6.537) 7.536 1.696 ( -2.405 0.000 -1.136) 2.660 1.696 ( 2.405 0.000 -1.136) 2.660 1.912 ( -4.840 0.000 5.603) 7.404 1.912 ( 4.840 0.000 5.603) 7.404 1.990 ( -3.786 0.000 -2.189) 4.373 1.990 ( 3.786 0.000 -2.189) 4.373 2.017 ( -2.107 0.000 -0.507) 2.167 2.017 ( 2.107 0.000 -0.507) 2.167 2.151 ( -1.514 0.000 2.647) 3.050 2.151 ( 1.514 0.000 2.647) 3.050 2.263 ( -3.030 0.000 -2.912) 4.203 2.263 ( 3.030 0.000 -2.912) 4.203 2.494 ( -0.740 0.000 4.985) 5.040 2.494 ( 0.740 0.000 4.985) 5.040 2.687 ( -6.295 0.000 -0.237) 6.299 2.687 ( 6.295 0.000 -0.237) 6.299 2.796 ( -1.167 0.000 0.228) 1.190 2.796 ( 1.167 0.000 0.228) 1.190 2.835 ( -3.385 0.000 2.266) 4.073 2.835 ( 3.385 0.000 2.266) 4.073 2.915 ( -4.537 0.000 -0.907) 4.626 2.915 ( 4.537 0.000 -0.907) 4.626 2.974 ( -3.990 0.000 -0.643) 4.041 2.974 ( 3.990 0.000 -0.643) 4.041 3.173 ( -3.211 0.000 0.826) 3.315 3.173 ( 3.211 0.000 0.826) 3.315 3.195 ( -0.659 0.000 2.751) 2.829 3.195 ( 0.659 0.000 2.751) 2.829 3.221 ( -2.204 0.000 -1.700) 2.784 3.221 ( 2.204 0.000 -1.700) 2.784 3.303 ( -2.280 0.000 -1.433) 2.693 3.303 ( 2.280 0.000 -1.433) 2.693 3.352 ( -2.542 0.000 -4.685) 5.330 3.352 ( 2.542 0.000 -4.685) 5.330 3.485 ( -0.821 0.000 -2.219) 2.366 3.485 ( 0.821 0.000 -2.219) 2.366 3.570 ( -1.049 0.000 -0.332) 1.100 3.570 ( 1.049 0.000 -0.332) 1.100 3.647 ( -1.143 0.000 0.040) 1.144 3.647 ( 1.143 0.000 0.040) 1.144 3.921 ( -1.520 0.000 -2.130) 2.617 3.921 ( 1.520 0.000 -2.130) 2.617 4.028 ( -0.378 0.000 0.921) 0.996 4.028 ( 0.378 0.000 0.921) 0.996 4.121 ( -0.264 0.000 0.690) 0.739 4.121 ( 0.264 0.000 0.690) 0.739 4.263 ( -1.143 0.000 -0.341) 1.193 4.263 ( 1.143 0.000 -0.341) 1.193 4.601 ( -2.026 0.000 2.232) 3.014 4.601 ( 2.026 0.000 2.232) 3.014 5.299 ( -0.480 0.000 -0.184) 0.514 5.299 ( 0.480 0.000 -0.184) 0.514 5.377 ( -0.577 0.000 0.237) 0.623 5.377 ( 0.577 0.000 0.237) 0.623 5.474 ( -2.184 0.000 0.885) 2.357 5.474 ( 2.184 0.000 0.885) 2.357 5.506 ( -1.215 0.000 -0.684) 1.394 5.506 ( 1.215 0.000 -0.684) 1.394 6.115 ( -0.794 0.000 -0.496) 0.936 6.115 ( 0.794 0.000 -0.496) 0.936 6.239 ( -0.761 0.000 -0.615) 0.978 6.239 ( 0.761 0.000 -0.615) 0.978 6.278 ( -0.698 0.000 0.311) 0.764 6.278 ( 0.698 0.000 0.311) 0.764 6.348 ( -1.453 0.000 -0.289) 1.481 6.348 ( 1.453 0.000 -0.289) 1.481 6.445 ( -0.934 0.000 2.381) 2.558 6.445 ( 0.934 0.000 2.381) 2.558 6.557 ( -0.679 0.000 -2.350) 2.446 6.557 ( 0.679 0.000 -2.350) 2.446 10.952 ( -0.098 0.000 0.017) 0.099 10.952 ( 0.098 0.000 0.017) 0.099 11.003 ( -0.188 0.000 -0.145) 0.238 11.003 ( 0.188 0.000 -0.145) 0.238 11.690 ( -1.034 0.000 -0.152) 1.045 11.690 ( 1.034 0.000 -0.152) 1.045 11.741 ( -0.664 0.000 -2.732) 2.811 11.741 ( 0.664 0.000 -2.732) 2.811 11.906 ( -0.254 0.000 0.114) 0.279 11.906 ( 0.254 0.000 0.114) 0.279 12.087 ( -0.508 0.000 1.490) 1.574 12.087 ( 0.508 0.000 1.490) 1.574 12.205 ( -0.534 0.000 -0.161) 0.558 12.205 ( 0.534 0.000 -0.161) 0.558 12.564 ( -1.039 0.000 1.330) 1.687 12.564 ( 1.039 0.000 1.330) 1.687 ======================= Grid point 77 (29/36) ======================= q-point: ( 0.00 0.20 0.40) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 0.000 5.800 10.235) 11.764 0.896 ( 0.000 9.473 9.184) 13.194 1.015 ( 0.000 3.282 -1.853) 3.769 1.168 ( 0.000 11.723 -7.790) 14.075 1.381 ( 0.000 1.279 0.808) 1.513 1.426 ( 0.000 -5.616 -3.564) 6.651 1.471 ( 0.000 8.658 19.632) 21.457 1.582 ( 0.000 -5.245 0.423) 5.262 1.612 ( 0.000 -5.819 -2.325) 6.266 1.672 ( 0.000 -6.890 0.361) 6.900 1.686 ( 0.000 -1.163 2.899) 3.124 1.699 ( 0.000 0.274 2.579) 2.594 1.734 ( 0.000 0.897 -0.230) 0.926 1.809 ( 0.000 -1.012 -2.054) 2.290 1.902 ( 0.000 -2.577 2.634) 3.685 1.997 ( 0.000 2.923 -9.316) 9.763 2.039 ( 0.000 -4.333 -1.055) 4.459 2.078 ( 0.000 -3.825 -3.444) 5.147 2.148 ( 0.000 2.478 8.161) 8.529 2.267 ( 0.000 -0.163 -3.046) 3.050 2.293 ( 0.000 5.086 3.367) 6.100 2.293 ( 0.000 4.754 2.445) 5.346 2.368 ( 0.000 9.155 1.591) 9.292 2.449 ( 0.000 6.363 -4.931) 8.049 2.580 ( 0.000 -0.747 3.580) 3.657 2.655 ( 0.000 0.813 -2.795) 2.911 2.750 ( 0.000 2.907 0.860) 3.032 2.823 ( 0.000 3.181 -4.829) 5.782 2.848 ( 0.000 5.087 -0.612) 5.123 2.863 ( 0.000 3.757 -1.413) 4.014 2.868 ( 0.000 -1.349 6.990) 7.119 3.022 ( 0.000 -2.136 -0.378) 2.170 3.063 ( 0.000 -4.973 -1.735) 5.267 3.083 ( 0.000 -0.721 5.060) 5.112 3.145 ( 0.000 -5.225 -0.526) 5.251 3.169 ( 0.000 -3.684 -0.436) 3.710 3.195 ( 0.000 -6.360 -1.846) 6.622 3.212 ( 0.000 -5.708 -0.424) 5.724 3.278 ( 0.000 -6.644 0.081) 6.645 3.279 ( 0.000 -8.690 2.282) 8.985 3.361 ( 0.000 -4.576 3.517) 5.772 3.414 ( 0.000 0.342 2.271) 2.297 3.418 ( 0.000 -2.231 -0.708) 2.341 3.437 ( 0.000 -6.537 -3.599) 7.462 3.474 ( 0.000 -4.087 -5.789) 7.087 3.514 ( 0.000 0.405 -5.968) 5.982 3.607 ( 0.000 -1.853 0.052) 1.854 3.610 ( 0.000 2.493 -0.517) 2.546 3.716 ( 0.000 7.887 1.065) 7.958 3.747 ( 0.000 5.720 -1.895) 6.026 3.863 ( 0.000 -2.215 3.698) 4.311 3.907 ( 0.000 -0.062 -1.109) 1.111 3.959 ( 0.000 -0.006 2.685) 2.685 4.034 ( 0.000 0.751 -1.667) 1.828 4.058 ( 0.000 4.889 1.077) 5.006 4.079 ( 0.000 -0.447 -1.416) 1.485 4.349 ( 0.000 0.524 -1.062) 1.184 4.364 ( 0.000 3.651 -3.088) 4.781 4.398 ( 0.000 -1.261 3.694) 3.903 4.454 ( 0.000 -0.326 -1.232) 1.274 5.194 ( 0.000 3.039 0.932) 3.178 5.209 ( 0.000 2.011 -0.349) 2.042 5.324 ( 0.000 -0.332 0.436) 0.548 5.341 ( 0.000 -1.413 -1.195) 1.851 5.477 ( 0.000 0.485 1.223) 1.316 5.501 ( 0.000 0.290 -0.474) 0.555 5.549 ( 0.000 1.194 -0.130) 1.201 5.561 ( 0.000 0.330 -0.849) 0.911 6.153 ( 0.000 -1.180 -0.137) 1.188 6.156 ( 0.000 -1.872 -0.432) 1.922 6.252 ( 0.000 -0.345 -0.031) 0.346 6.254 ( 0.000 -0.600 -0.022) 0.601 6.283 ( 0.000 2.587 1.255) 2.876 6.309 ( 0.000 1.960 -0.996) 2.199 6.372 ( 0.000 -0.152 2.595) 2.600 6.406 ( 0.000 -1.073 2.351) 2.584 6.418 ( 0.000 -0.824 -0.439) 0.934 6.464 ( 0.000 -0.877 -2.358) 2.516 6.514 ( 0.000 1.590 0.853) 1.804 6.550 ( 0.000 -0.747 -1.850) 1.995 10.952 ( 0.000 0.467 0.359) 0.589 10.959 ( 0.000 0.468 -0.289) 0.550 11.001 ( 0.000 -0.786 0.216) 0.815 11.005 ( 0.000 -0.664 -0.200) 0.693 11.690 ( 0.000 0.920 0.072) 0.923 11.700 ( 0.000 0.598 -0.961) 1.131 11.840 ( 0.000 0.519 0.331) 0.615 11.855 ( 0.000 0.177 -0.837) 0.855 11.903 ( 0.000 1.041 1.022) 1.459 11.921 ( 0.000 1.047 -0.689) 1.253 12.045 ( 0.000 -0.345 1.502) 1.541 12.075 ( 0.000 -2.214 -1.292) 2.563 12.197 ( 0.000 1.313 2.024) 2.412 12.244 ( 0.000 1.586 -2.296) 2.790 12.501 ( 0.000 -1.567 4.495) 4.761 12.576 ( 0.000 -2.777 -2.396) 3.668 ======================= Grid point 78 (30/36) ======================= q-point: ( 0.17 0.20 0.40) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 6.094 2.946 10.774) 12.723 0.988 ( 8.031 7.842 7.167) 13.318 1.063 ( 4.800 1.295 -1.596) 5.221 1.212 ( 4.507 9.414 -5.910) 11.995 1.380 ( -0.082 -0.516 1.187) 1.297 1.438 ( 1.105 -4.880 -2.988) 5.828 1.531 ( 5.188 4.728 8.013) 10.653 1.551 ( -2.095 -2.820 0.530) 3.552 1.614 ( -0.848 -4.760 2.554) 5.468 1.657 ( -1.661 -2.574 0.861) 3.182 1.676 ( -2.016 1.543 4.015) 4.751 1.730 ( 4.188 1.218 1.515) 4.617 1.768 ( 1.780 1.195 -2.566) 3.344 1.789 ( 0.652 -4.172 3.835) 5.704 1.911 ( 0.449 -4.633 0.280) 4.664 1.985 ( -2.193 -4.596 -5.693) 7.638 2.051 ( 2.820 2.375 -2.065) 4.226 2.106 ( 0.546 2.491 -0.918) 2.711 2.132 ( -2.325 -1.631 4.297) 5.151 2.193 ( -5.114 -1.108 -1.104) 5.348 2.284 ( 1.397 3.269 2.977) 4.637 2.357 ( 2.717 5.827 -3.237) 7.199 2.394 ( 4.155 7.810 3.803) 9.630 2.448 ( 0.741 6.998 -2.277) 7.396 2.571 ( -0.885 -0.046 3.364) 3.479 2.649 ( -0.855 0.082 -2.802) 2.931 2.747 ( 0.466 1.720 1.106) 2.098 2.815 ( -0.333 0.682 -2.840) 2.940 2.849 ( -1.552 0.431 3.994) 4.306 2.884 ( 3.336 4.360 1.687) 5.744 2.934 ( 4.937 3.541 -2.758) 6.673 2.970 ( -4.855 -1.300 -1.554) 5.261 3.014 ( -3.614 -4.775 2.189) 6.376 3.097 ( -0.135 -3.753 2.370) 4.441 3.105 ( -7.063 -8.011 -2.484) 10.965 3.156 ( -0.398 -3.784 0.565) 3.846 3.188 ( 1.112 -1.832 -1.084) 2.402 3.217 ( 0.894 -3.749 -0.285) 3.865 3.225 ( -1.786 -5.246 0.593) 5.573 3.258 ( -2.800 -7.152 0.910) 7.734 3.364 ( -0.398 -0.896 2.794) 2.961 3.386 ( -2.195 -1.514 1.205) 2.926 3.423 ( 0.142 -1.642 1.833) 2.465 3.442 ( -1.513 -3.644 -4.120) 5.705 3.481 ( -2.524 -0.885 -5.776) 6.365 3.510 ( 1.975 -1.379 -4.515) 5.118 3.592 ( -0.384 1.326 1.600) 2.113 3.633 ( 1.176 1.764 -2.322) 3.144 3.711 ( -0.148 7.104 0.815) 7.152 3.741 ( -0.812 5.742 -1.737) 6.054 3.891 ( 1.859 -1.346 3.563) 4.238 3.924 ( 1.557 -1.435 0.055) 2.118 3.936 ( -0.476 -0.278 0.428) 0.698 4.009 ( -2.523 -1.777 -4.326) 5.314 4.067 ( 0.431 3.106 1.027) 3.300 4.077 ( 0.628 1.731 0.324) 1.870 4.327 ( -2.115 3.492 -0.296) 4.093 4.336 ( -1.150 0.511 -1.117) 1.683 4.438 ( 3.486 -2.080 4.469) 6.037 4.521 ( 4.201 -2.028 -2.937) 5.512 5.215 ( 2.213 2.811 0.885) 3.686 5.229 ( 2.008 2.030 -0.282) 2.869 5.344 ( 2.189 -0.709 0.625) 2.384 5.362 ( 1.997 -1.930 -0.935) 2.930 5.465 ( -1.272 0.782 1.337) 2.004 5.494 ( -0.764 0.892 -0.913) 1.487 5.535 ( -1.184 0.719 0.435) 1.452 5.553 ( -0.984 0.210 -0.823) 1.300 6.151 ( -0.770 -1.453 0.491) 1.716 6.165 ( 0.665 -1.211 -0.774) 1.584 6.227 ( -2.168 0.141 0.568) 2.246 6.237 ( -1.410 -0.453 -0.389) 1.531 6.267 ( -0.670 2.843 -0.028) 2.921 6.279 ( -1.027 2.329 -0.821) 2.675 6.392 ( -0.903 -1.661 2.490) 3.126 6.411 ( 1.628 0.052 2.156) 2.703 6.443 ( -1.777 -0.716 -0.901) 2.117 6.460 ( 2.988 -1.605 -0.445) 3.420 6.508 ( -0.621 1.070 0.157) 1.247 6.553 ( -0.035 -0.907 -2.715) 2.863 10.954 ( 0.152 0.468 0.309) 0.581 10.960 ( 0.050 0.500 -0.246) 0.560 10.998 ( -0.197 -0.576 0.274) 0.668 11.005 ( -0.096 -0.574 -0.370) 0.690 11.686 ( -0.326 0.757 0.076) 0.828 11.701 ( 0.080 0.338 -1.345) 1.389 11.813 ( -2.726 0.276 -0.401) 2.769 11.819 ( -3.014 -0.056 -0.998) 3.176 11.912 ( 0.515 1.424 0.692) 1.665 11.924 ( 0.200 1.270 -0.508) 1.382 12.045 ( 0.062 -1.088 1.350) 1.735 12.065 ( -0.762 -2.500 -0.478) 2.657 12.215 ( 1.571 2.288 1.699) 3.254 12.252 ( 0.676 2.499 -1.710) 3.102 12.504 ( 0.344 -2.078 4.087) 4.598 12.567 ( -0.875 -2.960 -1.612) 3.482 ======================= Grid point 79 (31/36) ======================= q-point: ( 0.33 0.20 0.40) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 9.943 -0.475 7.671) 12.567 1.134 ( 5.770 2.183 -2.204) 6.551 1.171 ( 7.097 5.352 6.803) 11.194 1.305 ( 4.218 0.104 -2.513) 4.911 1.373 ( -0.749 -4.076 1.711) 4.483 1.442 ( -1.069 -2.459 -2.013) 3.353 1.503 ( -3.674 0.881 3.502) 5.151 1.576 ( -1.915 -2.735 -1.284) 3.577 1.616 ( 1.408 -1.300 1.734) 2.584 1.644 ( 1.161 0.833 -0.088) 1.431 1.669 ( 3.756 1.576 2.140) 4.601 1.761 ( -0.273 2.129 -5.281) 5.700 1.817 ( 3.141 3.304 4.919) 6.707 1.852 ( 2.888 -0.871 3.360) 4.516 1.904 ( -0.245 -8.917 1.509) 9.048 1.938 ( -2.220 -7.266 -3.049) 8.186 2.039 ( -5.470 1.709 2.814) 6.384 2.055 ( -5.246 -1.053 1.724) 5.622 2.122 ( 2.914 4.813 -1.817) 5.913 2.151 ( 0.780 1.319 -4.235) 4.503 2.356 ( 5.145 2.189 2.743) 6.228 2.404 ( 2.354 8.835 0.779) 9.177 2.477 ( 2.124 3.477 2.638) 4.854 2.498 ( 4.514 3.710 1.393) 6.007 2.565 ( 1.581 0.037 1.896) 2.469 2.641 ( 0.886 -2.580 -3.496) 4.435 2.763 ( -0.590 -0.940 2.135) 2.407 2.780 ( -2.120 -2.872 2.467) 4.339 2.836 ( -1.153 -0.408 -1.879) 2.242 2.865 ( -4.073 -0.223 -0.963) 4.191 2.902 ( -4.922 -4.020 2.414) 6.798 2.950 ( -4.221 -1.286 -1.252) 4.587 2.983 ( 2.273 1.081 1.027) 2.719 3.029 ( 2.907 0.945 -3.295) 4.494 3.100 ( 0.082 -1.372 3.643) 3.893 3.153 ( -0.724 -3.449 -0.101) 3.525 3.188 ( -1.057 -3.444 0.931) 3.721 3.203 ( -2.035 -5.104 -0.348) 5.505 3.225 ( 1.934 1.137 0.353) 2.271 3.252 ( 1.636 0.465 -1.878) 2.534 3.329 ( -1.740 2.198 0.407) 2.833 3.357 ( -1.657 -1.425 0.428) 2.227 3.389 ( -3.341 0.983 -3.987) 5.294 3.419 ( -2.112 0.591 2.598) 3.400 3.433 ( -1.296 -2.371 -4.615) 5.348 3.495 ( -2.855 0.939 -3.846) 4.881 3.600 ( 0.838 2.922 0.619) 3.102 3.641 ( -0.538 2.793 -3.001) 4.135 3.716 ( 0.663 6.861 0.427) 6.907 3.727 ( -0.274 5.511 -0.533) 5.543 3.899 ( 0.269 -0.411 0.434) 0.656 3.941 ( -1.140 -1.727 -1.696) 2.675 3.972 ( 2.874 -2.891 0.565) 4.116 3.994 ( 2.234 -1.494 -1.819) 3.245 4.068 ( -0.369 -1.027 1.231) 1.645 4.088 ( 0.001 -0.182 -0.310) 0.359 4.299 ( -0.910 3.007 0.865) 3.258 4.312 ( -1.337 1.322 -0.468) 1.938 4.503 ( 3.250 -3.793 4.235) 6.549 4.566 ( 0.633 -4.137 -1.277) 4.376 5.269 ( 3.396 2.208 0.570) 4.091 5.278 ( 3.066 1.865 -0.113) 3.590 5.390 ( 1.323 -1.233 0.371) 1.846 5.394 ( 0.586 -2.031 0.009) 2.114 5.440 ( -0.321 1.473 1.812) 2.357 5.478 ( -0.229 1.777 -1.597) 2.400 5.517 ( -0.754 -0.579 0.444) 1.049 5.526 ( -1.877 -0.068 -0.210) 1.890 6.127 ( -1.249 0.242 0.627) 1.418 6.149 ( -2.001 0.248 -1.232) 2.363 6.218 ( 0.579 -1.294 -0.417) 1.477 6.220 ( -0.190 -0.793 -0.541) 0.979 6.273 ( 1.357 2.349 0.096) 2.714 6.284 ( 1.410 2.058 -0.877) 2.644 6.363 ( -1.921 -0.600 1.344) 2.420 6.384 ( -3.199 -0.607 -0.469) 3.290 6.444 ( 0.679 0.233 3.097) 3.179 6.485 ( -1.205 0.746 1.626) 2.157 6.510 ( 1.655 -2.086 -2.286) 3.510 6.545 ( -0.616 -1.728 -2.970) 3.491 10.956 ( 0.065 0.539 0.184) 0.573 10.960 ( -0.096 0.585 -0.164) 0.615 10.997 ( 0.116 -0.367 0.146) 0.412 11.003 ( -0.099 -0.396 -0.381) 0.558 11.683 ( 0.139 0.526 -0.033) 0.545 11.703 ( 0.077 0.088 -1.800) 1.803 11.755 ( -2.792 -0.156 -0.985) 2.964 11.767 ( -2.476 -0.314 -2.103) 3.263 11.919 ( 0.350 1.696 0.425) 1.783 11.926 ( 0.025 1.583 -0.246) 1.602 12.046 ( 0.059 -2.162 1.064) 2.411 12.054 ( -0.421 -2.809 0.356) 2.862 12.243 ( 1.294 3.759 1.255) 4.169 12.262 ( 0.282 3.924 -0.547) 3.972 12.513 ( 0.644 -3.021 2.926) 4.254 12.548 ( -1.144 -3.353 -0.129) 3.545 ======================= Grid point 80 (32/36) ======================= q-point: (-0.50 0.20 0.40) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -4.513 0.539 0.107) 4.546 1.150 ( 4.513 0.539 0.107) 4.546 1.295 ( -4.811 0.882 5.070) 7.044 1.295 ( 4.811 0.882 5.070) 7.044 1.390 ( -3.104 -2.588 2.429) 4.715 1.390 ( 3.104 -2.588 2.429) 4.715 1.503 ( -4.018 -1.944 1.384) 4.673 1.503 ( 4.018 -1.944 1.384) 4.673 1.681 ( -0.540 -0.979 0.447) 1.204 1.681 ( 0.540 -0.979 0.447) 1.204 1.708 ( -3.045 5.894 -4.602) 8.074 1.708 ( 3.045 5.894 -4.602) 8.074 1.872 ( -4.022 -8.149 -0.318) 9.093 1.872 ( 4.022 -8.149 -0.318) 9.093 1.916 ( -1.064 -4.021 -1.332) 4.367 1.916 ( 1.064 -4.021 -1.332) 4.367 1.976 ( -0.730 2.681 4.546) 5.328 1.976 ( 0.730 2.681 4.546) 5.328 2.160 ( -0.893 2.778 -1.954) 3.512 2.160 ( 0.893 2.778 -1.954) 3.512 2.421 ( -1.207 8.143 2.300) 8.547 2.421 ( 1.207 8.143 2.300) 8.547 2.507 ( -1.576 1.400 4.398) 4.877 2.507 ( 1.576 1.400 4.398) 4.877 2.649 ( -4.194 -3.127 -0.812) 5.294 2.649 ( 4.194 -3.127 -0.812) 5.294 2.732 ( -1.623 -6.233 -0.186) 6.443 2.732 ( 1.623 -6.233 -0.186) 6.443 2.824 ( -1.967 -0.545 2.486) 3.217 2.824 ( 1.967 -0.545 2.486) 3.217 2.881 ( -3.071 -0.397 -3.139) 4.409 2.881 ( 3.071 -0.397 -3.139) 4.409 3.043 ( -2.503 3.010 0.991) 4.038 3.043 ( 2.503 3.010 0.991) 4.038 3.117 ( -2.349 -1.686 3.081) 4.225 3.117 ( 2.349 -1.686 3.081) 4.225 3.185 ( -0.644 -4.636 -1.109) 4.810 3.185 ( 0.644 -4.636 -1.109) 4.810 3.260 ( -1.261 2.802 -2.068) 3.704 3.260 ( 1.261 2.802 -2.068) 3.704 3.325 ( -1.097 1.692 -0.974) 2.240 3.325 ( 1.097 1.692 -0.974) 2.240 3.364 ( -1.493 3.040 -0.979) 3.525 3.364 ( 1.493 3.040 -0.979) 3.525 3.445 ( -1.815 -1.247 -2.798) 3.561 3.445 ( 1.815 -1.247 -2.798) 3.561 3.620 ( -1.335 3.190 -1.564) 3.796 3.620 ( 1.335 3.190 -1.564) 3.796 3.726 ( -0.206 6.034 0.153) 6.040 3.726 ( 0.206 6.034 0.153) 6.040 3.914 ( -1.269 -0.830 -1.787) 2.344 3.914 ( 1.269 -0.830 -1.787) 2.344 4.019 ( -1.391 -1.167 1.341) 2.257 4.019 ( 1.391 -1.167 1.341) 2.257 4.070 ( -1.451 -3.663 -0.714) 4.004 4.070 ( 1.451 -3.663 -0.714) 4.004 4.294 ( -0.413 2.387 0.550) 2.484 4.294 ( 0.413 2.387 0.550) 2.484 4.552 ( -1.899 -4.790 1.912) 5.496 4.552 ( 1.899 -4.790 1.912) 5.496 5.317 ( -0.403 1.665 0.094) 1.716 5.317 ( 0.403 1.665 0.094) 1.716 5.378 ( -0.321 -0.014 0.497) 0.592 5.378 ( 0.321 -0.014 0.497) 0.592 5.478 ( -2.563 0.320 0.810) 2.707 5.478 ( 2.563 0.320 0.810) 2.707 5.499 ( -1.079 -0.561 -0.560) 1.339 5.499 ( 1.079 -0.561 -0.560) 1.339 6.121 ( -0.710 0.774 -0.475) 1.152 6.121 ( 0.710 0.774 -0.475) 1.152 6.222 ( -0.206 -1.320 -0.813) 1.564 6.222 ( 0.206 -1.320 -0.813) 1.564 6.308 ( -0.883 2.315 0.120) 2.480 6.308 ( 0.883 2.315 0.120) 2.480 6.334 ( -0.668 -0.818 -0.035) 1.057 6.334 ( 0.668 -0.818 -0.035) 1.057 6.458 ( -1.213 0.861 1.895) 2.409 6.458 ( 1.213 0.861 1.895) 2.409 6.533 ( -0.826 -2.286 -2.141) 3.239 6.533 ( 0.826 -2.286 -2.141) 3.239 10.958 ( -0.115 0.620 -0.009) 0.631 10.958 ( 0.115 0.620 -0.009) 0.631 11.000 ( -0.177 -0.328 -0.130) 0.395 11.000 ( 0.177 -0.328 -0.130) 0.395 11.694 ( -1.006 0.457 -0.543) 1.231 11.694 ( 1.006 0.457 -0.543) 1.231 11.735 ( -0.755 -0.610 -2.385) 2.575 11.735 ( 0.755 -0.610 -2.385) 2.575 11.925 ( -0.203 1.740 0.098) 1.754 11.925 ( 0.203 1.740 0.098) 1.754 12.048 ( -0.169 -2.752 0.759) 2.859 12.048 ( 0.169 -2.752 0.759) 2.859 12.260 ( -0.524 4.435 0.527) 4.497 12.260 ( 0.524 4.435 0.527) 4.497 12.528 ( -0.960 -3.508 1.405) 3.899 12.528 ( 0.960 -3.508 1.405) 3.899 ======================= Grid point 84 (33/36) ======================= q-point: ( 0.00 0.40 0.40) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 0.000 7.737 3.071) 8.324 1.008 ( 0.000 1.263 -3.771) 3.976 1.164 ( 0.000 10.671 12.601) 16.513 1.324 ( 0.000 -5.556 3.271) 6.447 1.410 ( 0.000 1.446 -1.135) 1.838 1.413 ( 0.000 10.120 -4.222) 10.965 1.459 ( 0.000 -3.693 3.207) 4.891 1.495 ( 0.000 -6.009 -0.706) 6.050 1.517 ( 0.000 -4.669 0.252) 4.675 1.585 ( 0.000 0.061 -4.150) 4.150 1.698 ( 0.000 -2.768 -1.099) 2.978 1.703 ( 0.000 -4.098 -2.138) 4.622 1.747 ( 0.000 6.072 10.944) 12.515 1.778 ( 0.000 0.099 4.467) 4.468 1.887 ( 0.000 1.531 -1.143) 1.911 1.944 ( 0.000 -3.927 -3.682) 5.383 1.960 ( 0.000 -0.239 2.865) 2.875 2.078 ( 0.000 -2.687 -3.364) 4.305 2.226 ( 0.000 -0.803 -0.485) 0.938 2.237 ( 0.000 2.084 2.131) 2.981 2.406 ( 0.000 5.843 3.909) 7.030 2.412 ( 0.000 5.601 2.125) 5.990 2.524 ( 0.000 1.272 -1.750) 2.164 2.536 ( 0.000 6.329 5.451) 8.353 2.561 ( 0.000 1.071 0.980) 1.452 2.687 ( 0.000 -2.260 -3.322) 4.017 2.813 ( 0.000 1.102 2.984) 3.181 2.830 ( 0.000 4.285 -0.598) 4.326 2.881 ( 0.000 1.933 -1.833) 2.664 2.935 ( 0.000 -4.112 0.659) 4.164 2.948 ( 0.000 0.979 -0.213) 1.002 2.949 ( 0.000 1.817 -1.785) 2.547 2.980 ( 0.000 -2.478 -5.560) 6.087 3.026 ( 0.000 -4.469 -3.199) 5.496 3.078 ( 0.000 -2.796 1.799) 3.325 3.079 ( 0.000 -2.496 1.977) 3.185 3.089 ( 0.000 -0.978 4.518) 4.622 3.107 ( 0.000 -3.315 1.422) 3.607 3.133 ( 0.000 -3.867 -1.626) 4.195 3.174 ( 0.000 -5.066 -3.144) 5.963 3.294 ( 0.000 -2.153 3.583) 4.180 3.319 ( 0.000 -4.818 0.621) 4.858 3.397 ( 0.000 0.445 -3.842) 3.868 3.419 ( 0.000 -1.809 -5.537) 5.825 3.456 ( 0.000 2.909 1.835) 3.440 3.513 ( 0.000 -2.282 -1.256) 2.605 3.574 ( 0.000 0.237 -2.189) 2.202 3.601 ( 0.000 -1.869 -3.123) 3.640 3.831 ( 0.000 2.921 0.903) 3.057 3.850 ( 0.000 3.002 0.594) 3.061 3.861 ( 0.000 3.624 2.189) 4.234 3.921 ( 0.000 1.161 -0.696) 1.354 3.946 ( 0.000 -1.281 0.503) 1.376 3.961 ( 0.000 -4.722 -1.712) 5.022 4.131 ( 0.000 2.633 1.366) 2.967 4.142 ( 0.000 1.976 0.254) 1.992 4.352 ( 0.000 -0.233 0.883) 0.913 4.354 ( 0.000 -0.990 1.817) 2.070 4.427 ( 0.000 1.553 -1.090) 1.897 4.446 ( 0.000 -0.651 -1.688) 1.809 5.247 ( 0.000 1.842 0.184) 1.851 5.248 ( 0.000 1.521 0.267) 1.545 5.316 ( 0.000 -0.405 0.048) 0.408 5.317 ( 0.000 -0.813 -0.031) 0.814 5.489 ( 0.000 0.680 1.623) 1.760 5.499 ( 0.000 -0.356 0.994) 1.056 5.568 ( 0.000 0.476 -1.274) 1.360 5.568 ( 0.000 0.280 -1.082) 1.118 6.139 ( 0.000 -0.124 -0.786) 0.796 6.141 ( 0.000 -0.213 -0.848) 0.874 6.242 ( 0.000 -0.494 -0.027) 0.495 6.242 ( 0.000 -0.501 -0.066) 0.506 6.331 ( 0.000 2.279 1.188) 2.570 6.345 ( 0.000 1.464 0.415) 1.522 6.368 ( 0.000 -0.310 2.191) 2.213 6.377 ( 0.000 -1.738 1.393) 2.227 6.411 ( 0.000 0.288 -0.352) 0.455 6.434 ( 0.000 -1.912 -2.387) 3.059 6.535 ( 0.000 0.587 -0.849) 1.032 6.541 ( 0.000 -0.223 -0.998) 1.023 10.965 ( 0.000 0.826 0.338) 0.892 10.972 ( 0.000 0.742 -0.276) 0.792 10.984 ( 0.000 -0.916 0.298) 0.963 10.990 ( 0.000 -0.913 -0.254) 0.948 11.708 ( 0.000 0.746 -0.060) 0.749 11.711 ( 0.000 0.390 -0.410) 0.566 11.847 ( 0.000 0.224 -0.417) 0.473 11.853 ( 0.000 -0.377 -0.902) 0.978 11.938 ( 0.000 2.167 0.698) 2.277 11.946 ( 0.000 1.294 -0.094) 1.297 12.023 ( 0.000 -1.405 0.534) 1.503 12.030 ( 0.000 -2.153 -0.176) 2.160 12.231 ( 0.000 1.994 1.118) 2.287 12.258 ( 0.000 -0.439 -1.274) 1.347 12.485 ( 0.000 0.457 2.727) 2.765 12.519 ( 0.000 -2.792 -0.372) 2.817 ======================= Grid point 85 (34/36) ======================= q-point: ( 0.17 0.40 0.40) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 1.766 6.501 4.063) 7.867 1.026 ( 2.130 -1.496 -3.890) 4.680 1.211 ( 4.658 9.665 11.698) 15.873 1.346 ( 1.958 -4.608 2.372) 5.540 1.381 ( -1.448 1.632 0.550) 2.250 1.417 ( 0.942 4.054 -1.580) 4.452 1.462 ( -1.682 1.638 1.600) 2.841 1.523 ( 2.571 -1.629 -1.105) 3.238 1.574 ( 4.352 -6.199 -1.163) 7.662 1.612 ( 2.252 1.411 -4.536) 5.257 1.642 ( -3.313 -6.565 2.550) 7.783 1.708 ( 0.949 -1.721 -0.981) 2.196 1.751 ( -0.552 -1.251 2.481) 2.833 1.772 ( 1.054 -0.589 4.666) 4.819 1.872 ( -1.317 1.210 -2.406) 2.998 1.904 ( -2.220 -1.538 -3.254) 4.229 2.063 ( 6.631 1.435 3.294) 7.542 2.136 ( 1.378 -1.783 4.476) 5.011 2.178 ( -1.758 3.466 -2.626) 4.690 2.214 ( -0.765 2.055 -0.258) 2.207 2.412 ( 0.669 7.932 3.022) 8.515 2.436 ( 0.504 4.661 1.404) 4.893 2.520 ( -1.509 0.867 6.361) 6.595 2.530 ( 0.914 0.347 0.468) 1.084 2.570 ( 1.415 2.880 -1.152) 3.409 2.656 ( -2.578 -2.859 -3.491) 5.197 2.780 ( -2.711 0.667 3.768) 4.689 2.813 ( -2.206 4.096 0.857) 4.730 2.863 ( -4.020 -4.159 0.302) 5.792 2.874 ( -2.633 -3.181 -0.420) 4.150 2.923 ( -2.765 -1.104 -0.740) 3.067 2.932 ( -3.248 -3.500 -1.218) 4.928 2.994 ( -0.007 2.924 -3.380) 4.469 3.006 ( 2.321 1.195 -4.291) 5.023 3.066 ( 0.084 -3.457 0.058) 3.458 3.088 ( 0.381 -2.714 0.596) 2.805 3.103 ( 0.352 -4.091 -0.010) 4.106 3.122 ( 2.336 -4.143 -1.183) 4.901 3.180 ( 3.728 1.783 2.950) 5.078 3.213 ( 3.733 0.066 0.403) 3.755 3.318 ( 1.236 -1.758 4.048) 4.583 3.345 ( -0.396 -3.068 0.320) 3.110 3.411 ( 1.047 1.048 -1.580) 2.166 3.434 ( 2.192 -0.557 -2.340) 3.254 3.459 ( 2.081 -0.074 -4.545) 4.999 3.494 ( -1.678 -1.194 -3.028) 3.662 3.583 ( 0.788 0.027 -0.619) 1.003 3.616 ( 1.026 -2.513 -2.950) 4.009 3.821 ( -0.706 4.082 1.333) 4.352 3.849 ( -0.324 4.784 -0.085) 4.795 3.874 ( 0.801 -0.118 1.680) 1.865 3.920 ( 0.056 0.357 0.704) 0.792 3.931 ( -0.836 -0.784 0.000) 1.146 3.949 ( -0.890 -3.665 -2.919) 4.769 4.124 ( -1.551 2.193 0.932) 2.844 4.127 ( -1.084 1.884 0.491) 2.228 4.344 ( -0.335 0.747 1.322) 1.555 4.367 ( 0.566 -0.492 0.442) 0.871 4.413 ( -0.433 1.299 1.468) 2.008 4.468 ( 1.099 -3.280 -2.293) 4.150 5.269 ( 2.097 2.290 0.533) 3.151 5.273 ( 2.385 2.173 0.176) 3.232 5.324 ( 1.046 -1.464 0.188) 1.809 5.326 ( 1.274 -1.456 -0.039) 1.935 5.481 ( -0.799 0.830 1.794) 2.132 5.494 ( -0.466 -0.514 1.047) 1.256 5.552 ( -1.500 0.679 -1.114) 1.988 5.557 ( -1.243 0.119 -1.100) 1.664 6.144 ( 0.384 0.521 -0.148) 0.664 6.155 ( 1.197 -0.270 -1.039) 1.608 6.220 ( -1.958 -0.265 -0.088) 1.978 6.225 ( -1.405 -0.644 -0.622) 1.666 6.317 ( -0.956 2.225 0.720) 2.526 6.329 ( -1.292 2.513 -0.092) 2.827 6.360 ( -0.046 -1.329 2.063) 2.454 6.397 ( 0.355 -3.325 -0.347) 3.362 6.423 ( 1.107 1.098 0.353) 1.599 6.444 ( 1.043 -0.790 -0.916) 1.597 6.519 ( -1.290 0.545 -0.133) 1.407 6.535 ( -0.961 -1.007 -1.551) 2.084 10.967 ( 0.170 0.815 0.307) 0.887 10.973 ( 0.129 0.794 -0.278) 0.851 10.984 ( 0.049 -0.829 0.277) 0.875 10.990 ( 0.069 -0.867 -0.332) 0.931 11.702 ( -0.540 0.722 -0.228) 0.930 11.707 ( -0.370 0.155 -0.719) 0.823 11.816 ( -2.911 0.072 -1.006) 3.081 11.818 ( -3.211 -0.084 -1.089) 3.392 11.945 ( 0.562 1.799 0.495) 1.948 11.950 ( 0.441 1.225 -0.063) 1.304 12.017 ( -0.590 -1.418 0.513) 1.619 12.023 ( -0.666 -1.823 -0.112) 1.944 12.261 ( 2.709 2.224 1.335) 3.751 12.284 ( 2.410 0.266 -0.798) 2.553 12.476 ( -1.002 -0.146 2.727) 2.909 12.506 ( -1.343 -2.954 -0.059) 3.245 ======================= Grid point 86 (35/36) ======================= q-point: ( 0.33 0.40 0.40) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 7.088 3.008 3.629) 8.512 1.095 ( 5.312 -3.697 -2.749) 7.032 1.317 ( 4.756 4.069 7.458) 9.736 1.325 ( -3.824 1.918 1.805) 4.643 1.336 ( -4.629 1.131 1.624) 5.034 1.448 ( 2.781 4.060 -2.004) 5.313 1.468 ( 3.279 -6.367 4.496) 8.456 1.557 ( -1.400 -0.552 -2.671) 3.066 1.579 ( 0.756 -0.622 0.553) 1.124 1.620 ( -2.115 2.005 1.557) 3.304 1.689 ( 4.419 -5.310 2.303) 7.282 1.733 ( 2.453 1.578 1.752) 3.402 1.743 ( -0.120 -6.100 -1.951) 6.405 1.811 ( 1.803 -5.275 -0.707) 5.619 1.861 ( 0.419 1.535 -3.738) 4.062 1.873 ( -0.800 0.239 -4.156) 4.239 2.084 ( -2.571 2.521 2.796) 4.558 2.106 ( -0.913 1.230 -0.126) 1.537 2.194 ( 0.430 5.035 1.593) 5.298 2.228 ( -1.157 3.773 -0.979) 4.066 2.421 ( 1.904 5.954 3.477) 7.153 2.470 ( 3.831 -0.465 0.222) 3.865 2.493 ( -0.304 -2.206 4.950) 5.428 2.550 ( 0.041 -2.965 0.584) 3.022 2.597 ( 0.460 2.804 1.336) 3.140 2.619 ( -1.174 0.411 0.033) 1.244 2.695 ( -6.161 -1.559 3.541) 7.275 2.742 ( -6.159 -3.649 0.640) 7.188 2.810 ( -0.181 -1.775 2.257) 2.877 2.821 ( -0.221 -0.744 1.182) 1.414 2.891 ( -0.831 2.064 -2.922) 3.673 2.906 ( -0.779 -1.009 -3.183) 3.429 3.021 ( 2.023 1.708 -1.887) 3.251 3.036 ( 0.989 0.293 -3.002) 3.174 3.075 ( 0.345 -3.781 -1.476) 4.074 3.089 ( -0.042 -4.647 -2.642) 5.345 3.130 ( 2.160 0.996 2.627) 3.543 3.163 ( 1.824 -0.387 0.968) 2.101 3.224 ( 1.034 1.126 4.294) 4.558 3.271 ( 0.671 -1.305 2.604) 2.989 3.336 ( 2.344 -0.358 -1.077) 2.604 3.340 ( 0.634 -0.704 -1.862) 2.089 3.400 ( -1.299 3.732 -0.160) 3.955 3.441 ( -2.499 0.040 -3.132) 4.007 3.489 ( 2.649 4.225 -2.316) 5.498 3.522 ( 1.293 1.966 -4.056) 4.689 3.603 ( 1.679 -2.048 -0.223) 2.658 3.629 ( 0.477 -3.390 -2.266) 4.105 3.818 ( 0.483 4.258 0.790) 4.357 3.841 ( -0.378 4.857 -0.228) 4.877 3.881 ( 0.273 -1.451 -0.132) 1.483 3.909 ( -0.933 -1.846 -0.669) 2.174 3.939 ( 1.650 -0.333 0.323) 1.714 3.957 ( 1.786 -2.069 -1.878) 3.316 4.072 ( -3.903 1.281 1.440) 4.353 4.092 ( -3.240 -0.248 -0.388) 3.273 4.342 ( 0.147 2.355 1.557) 2.827 4.364 ( -0.733 3.533 -0.426) 3.633 4.420 ( 1.004 -3.916 3.294) 5.214 4.470 ( -0.920 -5.498 -1.100) 5.682 5.313 ( 2.578 2.235 0.851) 3.517 5.321 ( 2.606 2.486 0.087) 3.603 5.354 ( 1.788 -2.103 0.769) 2.866 5.362 ( 1.937 -1.750 0.025) 2.611 5.466 ( -0.456 1.234 1.933) 2.339 5.486 ( -0.278 -0.819 0.786) 1.168 5.518 ( -1.966 0.585 -0.880) 2.232 5.525 ( -2.109 -0.120 -0.754) 2.243 6.146 ( -0.135 1.714 0.281) 1.742 6.168 ( -0.479 1.147 -1.577) 2.008 6.188 ( -0.677 -1.360 0.170) 1.529 6.203 ( -0.879 -1.208 -1.201) 1.917 6.311 ( 0.488 1.558 0.144) 1.639 6.319 ( 0.442 1.313 -0.635) 1.524 6.355 ( -0.634 0.045 0.883) 1.088 6.378 ( -1.984 -1.144 -1.174) 2.573 6.446 ( 1.150 0.580 1.316) 1.841 6.466 ( 1.204 -1.366 -0.059) 1.822 6.495 ( -1.311 -0.023 -0.152) 1.320 6.510 ( -1.470 -1.679 -1.303) 2.584 10.970 ( 0.182 0.863 0.176) 0.899 10.975 ( 0.000 0.897 -0.244) 0.930 10.986 ( 0.207 -0.754 0.154) 0.796 10.991 ( 0.010 -0.780 -0.319) 0.843 11.695 ( 0.003 0.649 -0.672) 0.934 11.703 ( 0.079 -0.149 -1.386) 1.396 11.755 ( -3.137 0.116 -1.322) 3.406 11.760 ( -2.883 -0.372 -1.827) 3.434 11.955 ( 0.520 1.797 0.353) 1.904 11.959 ( 0.434 1.573 -0.085) 1.634 12.006 ( -0.512 -1.728 0.457) 1.859 12.010 ( -0.641 -1.824 0.012) 1.934 12.314 ( 2.748 3.335 1.582) 4.601 12.331 ( 2.293 2.426 -0.017) 3.339 12.452 ( -1.280 -2.275 2.506) 3.618 12.474 ( -1.972 -3.728 0.522) 4.250 ======================= Grid point 87 (36/36) ======================= q-point: (-0.50 0.40 0.40) 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 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -5.464 1.800 0.536) 5.778 1.170 ( 5.464 1.800 0.536) 5.778 1.228 ( -3.287 -4.321 0.236) 5.435 1.228 ( 3.287 -4.321 0.236) 5.435 1.441 ( -5.616 3.564 5.388) 8.560 1.441 ( 5.616 3.564 5.388) 8.560 1.518 ( -2.215 0.034 0.073) 2.216 1.518 ( 2.215 0.034 0.073) 2.216 1.593 ( -1.513 -0.211 2.886) 3.266 1.593 ( 1.513 -0.211 2.886) 3.266 1.721 ( -0.817 -7.086 0.248) 7.138 1.721 ( 0.817 -7.086 0.248) 7.138 1.824 ( -4.288 2.223 -3.746) 6.113 1.824 ( 4.288 2.223 -3.746) 6.113 1.853 ( -2.145 -1.243 -1.858) 3.099 1.853 ( 2.145 -1.243 -1.858) 3.099 2.085 ( -2.146 7.222 0.547) 7.554 2.085 ( 2.146 7.222 0.547) 7.554 2.187 ( -1.561 -1.741 -1.411) 2.731 2.187 ( 1.561 -1.741 -1.411) 2.731 2.479 ( -2.579 1.343 4.495) 5.354 2.479 ( 2.579 1.343 4.495) 5.354 2.537 ( -2.307 -2.179 0.596) 3.229 2.537 ( 2.307 -2.179 0.596) 3.229 2.598 ( -2.265 0.188 2.131) 3.115 2.598 ( 2.265 0.188 2.131) 3.115 2.639 ( -3.252 -3.020 2.376) 5.034 2.639 ( 3.252 -3.020 2.376) 5.034 2.837 ( -1.218 2.486 0.532) 2.819 2.837 ( 1.218 2.486 0.532) 2.819 2.880 ( -0.403 -0.723 -2.302) 2.446 2.880 ( 0.403 -0.723 -2.302) 2.446 3.046 ( -0.450 -0.734 -1.528) 1.754 3.046 ( 0.450 -0.734 -1.528) 1.754 3.080 ( -0.736 -3.878 -2.358) 4.598 3.080 ( 0.736 -3.878 -2.358) 4.598 3.168 ( -1.505 4.303 3.790) 5.928 3.168 ( 1.505 4.303 3.790) 5.928 3.249 ( -1.971 -3.296 1.664) 4.185 3.249 ( 1.971 -3.296 1.664) 4.185 3.364 ( -1.655 2.362 -2.435) 3.775 3.364 ( 1.655 2.362 -2.435) 3.775 3.396 ( -2.543 -0.479 -2.358) 3.501 3.396 ( 2.543 -0.479 -2.358) 3.501 3.519 ( -0.984 7.214 -1.837) 7.509 3.519 ( 0.984 7.214 -1.837) 7.509 3.630 ( -0.745 -3.109 -1.291) 3.448 3.630 ( 0.745 -3.109 -1.291) 3.448 3.832 ( -0.754 4.719 -0.104) 4.780 3.832 ( 0.754 4.719 -0.104) 4.780 3.893 ( -0.911 -1.592 -1.473) 2.352 3.893 ( 0.911 -1.592 -1.473) 2.352 3.992 ( -4.064 -0.539 1.315) 4.305 3.992 ( 4.064 -0.539 1.315) 4.305 4.016 ( -4.345 -2.281 -0.948) 4.998 4.016 ( 4.345 -2.281 -0.948) 4.998 4.350 ( -0.697 3.835 1.041) 4.035 4.350 ( 0.697 3.835 1.041) 4.035 4.444 ( -1.536 -5.863 1.302) 6.199 4.444 ( 1.536 -5.863 1.302) 6.199 5.350 ( -0.461 1.563 0.619) 1.743 5.350 ( 0.461 1.563 0.619) 1.743 5.372 ( -0.348 -0.719 0.803) 1.133 5.372 ( 0.348 -0.719 0.803) 1.133 5.483 ( -2.154 0.268 0.468) 2.221 5.483 ( 2.154 0.268 0.468) 2.221 5.490 ( -0.856 -0.413 -0.159) 0.964 5.490 ( 0.856 -0.413 -0.159) 0.964 6.150 ( -0.734 2.140 -0.576) 2.335 6.150 ( 0.734 2.140 -0.576) 2.335 6.191 ( -0.483 -1.972 -0.799) 2.182 6.191 ( 0.483 -1.972 -0.799) 2.182 6.333 ( -0.762 0.709 -0.342) 1.095 6.333 ( 0.762 0.709 -0.342) 1.095 6.341 ( -0.879 0.571 -0.389) 1.118 6.341 ( 0.879 0.571 -0.389) 1.118 6.467 ( -1.264 0.356 0.964) 1.629 6.467 ( 1.264 0.356 0.964) 1.629 6.488 ( -0.942 -1.950 -0.938) 2.360 6.488 ( 0.942 -1.950 -0.938) 2.360 10.973 ( -0.143 0.938 -0.059) 0.951 10.973 ( 0.143 0.938 -0.059) 0.951 10.990 ( -0.160 -0.756 -0.098) 0.778 10.990 ( 0.160 -0.756 -0.098) 0.778 11.706 ( -0.906 0.749 -1.252) 1.718 11.706 ( 0.906 0.749 -1.252) 1.718 11.721 ( -0.824 -0.783 -1.821) 2.146 11.721 ( 0.824 -0.783 -1.821) 2.146 11.963 ( -0.163 2.070 0.118) 2.079 11.963 ( 0.163 2.070 0.118) 2.079 12.002 ( -0.160 -2.153 0.233) 2.172 12.002 ( 0.160 -2.153 0.233) 2.172 12.350 ( -0.668 4.914 1.117) 5.084 12.350 ( 0.668 4.914 1.117) 5.084 12.444 ( -0.816 -4.956 1.424) 5.221 12.444 ( 0.816 -4.956 1.424) 5.221 =================== 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 3/14400 10.0 61.977 49.985 40.341 0.000 0.000 -0.000 3/14400 20.0 12.312 10.555 7.841 0.000 0.000 0.000 3/14400 30.0 5.301 4.830 3.396 0.000 0.000 0.000 3/14400 40.0 3.176 2.991 2.046 0.000 0.000 0.000 3/14400 50.0 2.239 2.148 1.448 0.000 0.000 0.000 3/14400 60.0 1.727 1.676 1.120 0.000 0.000 0.000 3/14400 70.0 1.408 1.377 0.915 0.000 0.000 0.000 3/14400 80.0 1.191 1.171 0.776 0.000 0.000 0.000 3/14400 90.0 1.034 1.021 0.675 0.000 0.000 0.000 3/14400 100.0 0.914 0.907 0.598 0.000 0.000 0.000 3/14400 110.0 0.821 0.817 0.538 0.000 0.000 0.000 3/14400 120.0 0.746 0.745 0.489 0.000 0.000 0.000 3/14400 130.0 0.684 0.685 0.449 0.000 0.000 0.000 3/14400 140.0 0.632 0.635 0.416 0.000 0.000 0.000 3/14400 150.0 0.588 0.592 0.388 0.000 0.000 0.000 3/14400 160.0 0.549 0.555 0.363 0.000 0.000 0.000 3/14400 170.0 0.516 0.523 0.342 0.000 0.000 0.000 3/14400 180.0 0.487 0.494 0.323 0.000 0.000 0.000 3/14400 190.0 0.461 0.469 0.306 0.000 0.000 0.000 3/14400 200.0 0.437 0.446 0.291 0.000 0.000 0.000 3/14400 210.0 0.416 0.426 0.277 0.000 0.000 0.000 3/14400 220.0 0.397 0.407 0.265 0.000 0.000 0.000 3/14400 230.0 0.380 0.390 0.254 0.000 0.000 0.000 3/14400 240.0 0.364 0.375 0.244 0.000 0.000 0.000 3/14400 250.0 0.350 0.360 0.234 0.000 0.000 0.000 3/14400 260.0 0.336 0.347 0.226 0.000 0.000 0.000 3/14400 270.0 0.324 0.335 0.218 0.000 0.000 0.000 3/14400 280.0 0.313 0.324 0.210 0.000 0.000 0.000 3/14400 290.0 0.302 0.313 0.203 0.000 0.000 0.000 3/14400 300.0 0.292 0.303 0.197 0.000 0.000 0.000 3/14400 310.0 0.283 0.294 0.191 0.000 0.000 0.000 3/14400 320.0 0.274 0.285 0.185 0.000 0.000 0.000 3/14400 330.0 0.266 0.277 0.180 0.000 0.000 0.000 3/14400 340.0 0.258 0.269 0.174 0.000 0.000 0.000 3/14400 350.0 0.251 0.262 0.170 0.000 0.000 0.000 3/14400 360.0 0.244 0.255 0.165 0.000 0.000 0.000 3/14400 370.0 0.238 0.248 0.161 0.000 0.000 0.000 3/14400 380.0 0.231 0.242 0.157 0.000 0.000 0.000 3/14400 390.0 0.226 0.236 0.153 0.000 0.000 0.000 3/14400 400.0 0.220 0.231 0.149 0.000 0.000 0.000 3/14400 410.0 0.215 0.225 0.146 0.000 0.000 0.000 3/14400 420.0 0.210 0.220 0.142 0.000 0.000 0.000 3/14400 430.0 0.205 0.215 0.139 0.000 0.000 0.000 3/14400 440.0 0.200 0.211 0.136 0.000 0.000 0.000 3/14400 450.0 0.196 0.206 0.133 0.000 0.000 0.000 3/14400 460.0 0.192 0.202 0.131 0.000 0.000 0.000 3/14400 470.0 0.188 0.198 0.128 0.000 0.000 0.000 3/14400 480.0 0.184 0.194 0.125 0.000 0.000 0.000 3/14400 490.0 0.180 0.190 0.123 0.000 0.000 0.000 3/14400 500.0 0.177 0.186 0.120 0.000 0.000 0.000 3/14400 510.0 0.173 0.183 0.118 0.000 0.000 0.000 3/14400 520.0 0.170 0.179 0.116 0.000 0.000 0.000 3/14400 530.0 0.167 0.176 0.114 0.000 0.000 0.000 3/14400 540.0 0.164 0.173 0.112 0.000 0.000 0.000 3/14400 550.0 0.161 0.170 0.110 0.000 0.000 0.000 3/14400 560.0 0.158 0.167 0.108 0.000 0.000 0.000 3/14400 570.0 0.155 0.164 0.106 0.000 0.000 0.000 3/14400 580.0 0.153 0.162 0.104 0.000 0.000 0.000 3/14400 590.0 0.150 0.159 0.103 0.000 0.000 0.000 3/14400 600.0 0.148 0.156 0.101 0.000 0.000 0.000 3/14400 610.0 0.145 0.154 0.099 0.000 0.000 0.000 3/14400 620.0 0.143 0.152 0.098 0.000 0.000 0.000 3/14400 630.0 0.141 0.149 0.096 0.000 0.000 0.000 3/14400 640.0 0.139 0.147 0.095 0.000 0.000 0.000 3/14400 650.0 0.136 0.145 0.093 0.000 0.000 0.000 3/14400 660.0 0.134 0.143 0.092 0.000 0.000 0.000 3/14400 670.0 0.132 0.141 0.091 0.000 0.000 0.000 3/14400 680.0 0.131 0.139 0.089 0.000 0.000 0.000 3/14400 690.0 0.129 0.137 0.088 0.000 0.000 0.000 3/14400 700.0 0.127 0.135 0.087 0.000 0.000 0.000 3/14400 710.0 0.125 0.133 0.086 0.000 0.000 0.000 3/14400 720.0 0.123 0.131 0.085 0.000 0.000 0.000 3/14400 730.0 0.122 0.129 0.084 0.000 0.000 0.000 3/14400 740.0 0.120 0.128 0.082 0.000 0.000 0.000 3/14400 750.0 0.119 0.126 0.081 0.000 0.000 0.000 3/14400 760.0 0.117 0.125 0.080 0.000 0.000 0.000 3/14400 770.0 0.116 0.123 0.079 0.000 0.000 0.000 3/14400 780.0 0.114 0.121 0.078 0.000 0.000 0.000 3/14400 790.0 0.113 0.120 0.077 0.000 0.000 0.000 3/14400 800.0 0.111 0.119 0.076 0.000 0.000 0.000 3/14400 810.0 0.110 0.117 0.075 0.000 0.000 0.000 3/14400 820.0 0.109 0.116 0.075 0.000 0.000 0.000 3/14400 830.0 0.107 0.114 0.074 0.000 0.000 0.000 3/14400 840.0 0.106 0.113 0.073 0.000 0.000 0.000 3/14400 850.0 0.105 0.112 0.072 0.000 0.000 0.000 3/14400 860.0 0.104 0.110 0.071 0.000 0.000 0.000 3/14400 870.0 0.102 0.109 0.070 0.000 0.000 0.000 3/14400 880.0 0.101 0.108 0.070 0.000 0.000 0.000 3/14400 890.0 0.100 0.107 0.069 0.000 0.000 0.000 3/14400 900.0 0.099 0.106 0.068 0.000 0.000 0.000 3/14400 910.0 0.098 0.105 0.067 0.000 0.000 0.000 3/14400 920.0 0.097 0.103 0.067 0.000 0.000 0.000 3/14400 930.0 0.096 0.102 0.066 0.000 0.000 0.000 3/14400 940.0 0.095 0.101 0.065 0.000 0.000 0.000 3/14400 950.0 0.094 0.100 0.065 0.000 0.000 0.000 3/14400 960.0 0.093 0.099 0.064 0.000 0.000 0.000 3/14400 970.0 0.092 0.098 0.063 0.000 0.000 0.000 3/14400 980.0 0.091 0.097 0.063 0.000 0.000 0.000 3/14400 990.0 0.090 0.096 0.062 0.000 0.000 0.000 3/14400 1000.0 0.089 0.095 0.061 0.000 0.000 0.000 3/14400 Thermal conductivity related properties were written into "kappa-m655.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:53:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|