----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:34:19]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.053314850253968 0.000000000000000 0.000000000000000 b 0.000000000000000 11.219126920000003 0.000000000000000 c -3.036367261760347 0.000000000000000 11.692708184435299 Atomic positions (fractional): *1 S 0.59036504679408 0.20751699373228 0.16583966568664 32.065 *2 S 0.26187709763225 0.54122128487769 0.67733995932479 32.065 3 S 0.73812290236775 0.04122128487769 0.82266004067521 32.065 4 S 0.73812290236775 0.45877871512231 0.32266004067521 32.065 5 S 0.26187709763225 0.95877871512231 0.17733995932479 32.065 6 S 0.59036504679408 0.29248300626772 0.66583966568664 32.065 7 S 0.40963495320592 0.79248300626772 0.83416033431336 32.065 8 S 0.40963495320592 0.70751699373228 0.33416033431336 32.065 *9 S 0.71283529538249 0.68056205756526 0.12241092566812 32.065 10 S 0.28716470461751 0.18056205756526 0.37758907433188 32.065 11 S 0.28716470461751 0.31943794243474 0.87758907433188 32.065 *12 S 0.19256772271461 0.06350348021113 0.64986835813794 32.065 13 S 0.19256772271461 0.43649651978887 0.14986835813794 32.065 14 S 0.80743227728539 0.93649651978887 0.35013164186206 32.065 15 S 0.80743227728539 0.56350348021113 0.85013164186206 32.065 16 S 0.71283529538249 0.81943794243474 0.62241092566812 32.065 *17 As 0.76999468967635 0.66739251393748 0.30885647031360 74.922 *18 As 0.54772791401458 0.08777849141236 0.63577526568754 74.922 19 As 0.45227208598542 0.58777849141236 0.86422473431246 74.922 20 As 0.45227208598542 0.91222150858764 0.36422473431246 74.922 21 As 0.54772791401458 0.41222150858764 0.13577526568754 74.922 22 As 0.23000531032365 0.33260748606252 0.69114352968640 74.922 23 As 0.76999468967635 0.83260748606252 0.80885647031360 74.922 24 As 0.23000531032365 0.16739251393748 0.19114352968640 74.922 *25 Tl 0.16215774225609 0.68308867301449 0.05801740684783 204.383 26 Tl 0.83784225774391 0.18308867301449 0.44198259315217 204.383 27 Tl 0.83784225774391 0.31691132698551 0.94198259315217 204.383 28 Tl 0.16215774225609 0.81691132698551 0.55801740684783 204.383 *29 Tl 0.72502634793560 0.93911502092311 0.09885625078403 204.383 30 Tl 0.27497365206440 0.43911502092311 0.40114374921597 204.383 31 Tl 0.27497365206440 0.06088497907689 0.90114374921597 204.383 32 Tl 0.72502634793560 0.56088497907689 0.59885625078403 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.053314850253968 0.000000000000000 0.000000000000000 b 0.000000000000000 11.219126920000003 0.000000000000000 c -3.036367261760347 0.000000000000000 11.692708184435299 Atomic positions (fractional): *1 S 0.59036504679408 0.20751699373228 0.16583966568664 32.065 > 1 *2 S 0.26187709763225 0.54122128487769 0.67733995932479 32.065 > 2 3 S 0.73812290236775 0.04122128487769 0.82266004067521 32.065 > 3 4 S 0.73812290236775 0.45877871512231 0.32266004067521 32.065 > 4 5 S 0.26187709763225 0.95877871512231 0.17733995932479 32.065 > 5 6 S 0.59036504679408 0.29248300626772 0.66583966568664 32.065 > 6 7 S 0.40963495320592 0.79248300626772 0.83416033431336 32.065 > 7 8 S 0.40963495320592 0.70751699373228 0.33416033431336 32.065 > 8 *9 S 0.71283529538249 0.68056205756526 0.12241092566812 32.065 > 9 10 S 0.28716470461751 0.18056205756526 0.37758907433188 32.065 > 10 11 S 0.28716470461751 0.31943794243474 0.87758907433188 32.065 > 11 *12 S 0.19256772271461 0.06350348021113 0.64986835813794 32.065 > 12 13 S 0.19256772271461 0.43649651978887 0.14986835813794 32.065 > 13 14 S 0.80743227728539 0.93649651978887 0.35013164186206 32.065 > 14 15 S 0.80743227728539 0.56350348021113 0.85013164186206 32.065 > 15 16 S 0.71283529538249 0.81943794243474 0.62241092566812 32.065 > 16 *17 As 0.76999468967635 0.66739251393748 0.30885647031360 74.922 > 17 *18 As 0.54772791401458 0.08777849141236 0.63577526568754 74.922 > 18 19 As 0.45227208598542 0.58777849141236 0.86422473431246 74.922 > 19 20 As 0.45227208598542 0.91222150858764 0.36422473431246 74.922 > 20 21 As 0.54772791401458 0.41222150858764 0.13577526568754 74.922 > 21 22 As 0.23000531032365 0.33260748606252 0.69114352968640 74.922 > 22 23 As 0.76999468967635 0.83260748606252 0.80885647031360 74.922 > 23 24 As 0.23000531032365 0.16739251393748 0.19114352968640 74.922 > 24 *25 Tl 0.16215774225609 0.68308867301449 0.05801740684783 204.383 > 25 26 Tl 0.83784225774391 0.18308867301449 0.44198259315217 204.383 > 26 27 Tl 0.83784225774391 0.31691132698551 0.94198259315217 204.383 > 27 28 Tl 0.16215774225609 0.81691132698551 0.55801740684783 204.383 > 28 *29 Tl 0.72502634793560 0.93911502092311 0.09885625078403 204.383 > 29 30 Tl 0.27497365206440 0.43911502092311 0.40114374921597 204.383 > 30 31 Tl 0.27497365206440 0.06088497907689 0.90114374921597 204.383 > 31 32 Tl 0.72502634793560 0.56088497907689 0.59885625078403 204.383 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.106629700507936 0.000000000000000 0.000000000000000 b 0.000000000000000 22.438253840000005 0.000000000000000 c -3.036367261760347 0.000000000000000 11.692708184435299 Atomic positions (fractional): *1 S 0.29518252339704 0.10375849686614 0.16583966568664 32.065 > 1 2 S 0.79518252339704 0.10375849686614 0.16583966568664 32.065 > 1 3 S 0.29518252339704 0.60375849686614 0.16583966568664 32.065 > 1 4 S 0.79518252339704 0.60375849686614 0.16583966568664 32.065 > 1 *5 S 0.13093854881612 0.27061064243885 0.67733995932479 32.065 > 2 6 S 0.63093854881612 0.27061064243885 0.67733995932479 32.065 > 2 7 S 0.13093854881612 0.77061064243885 0.67733995932479 32.065 > 2 8 S 0.63093854881612 0.77061064243885 0.67733995932479 32.065 > 2 9 S 0.36906145118388 0.02061064243885 0.82266004067521 32.065 > 3 10 S 0.86906145118388 0.02061064243885 0.82266004067521 32.065 > 3 11 S 0.36906145118388 0.52061064243885 0.82266004067521 32.065 > 3 12 S 0.86906145118388 0.52061064243885 0.82266004067521 32.065 > 3 13 S 0.36906145118388 0.22938935756115 0.32266004067521 32.065 > 4 14 S 0.86906145118388 0.22938935756115 0.32266004067521 32.065 > 4 15 S 0.36906145118388 0.72938935756115 0.32266004067521 32.065 > 4 16 S 0.86906145118388 0.72938935756115 0.32266004067521 32.065 > 4 17 S 0.13093854881612 0.47938935756115 0.17733995932479 32.065 > 5 18 S 0.63093854881612 0.47938935756115 0.17733995932479 32.065 > 5 19 S 0.13093854881612 0.97938935756115 0.17733995932479 32.065 > 5 20 S 0.63093854881612 0.97938935756115 0.17733995932479 32.065 > 5 21 S 0.29518252339704 0.14624150313386 0.66583966568664 32.065 > 6 22 S 0.79518252339704 0.14624150313386 0.66583966568664 32.065 > 6 23 S 0.29518252339704 0.64624150313386 0.66583966568664 32.065 > 6 24 S 0.79518252339704 0.64624150313386 0.66583966568664 32.065 > 6 25 S 0.20481747660296 0.39624150313386 0.83416033431336 32.065 > 7 26 S 0.70481747660296 0.39624150313386 0.83416033431336 32.065 > 7 27 S 0.20481747660296 0.89624150313386 0.83416033431336 32.065 > 7 28 S 0.70481747660296 0.89624150313386 0.83416033431336 32.065 > 7 29 S 0.20481747660296 0.35375849686614 0.33416033431336 32.065 > 8 30 S 0.70481747660296 0.35375849686614 0.33416033431336 32.065 > 8 31 S 0.20481747660296 0.85375849686614 0.33416033431336 32.065 > 8 32 S 0.70481747660296 0.85375849686614 0.33416033431336 32.065 > 8 *33 S 0.35641764769124 0.34028102878263 0.12241092566812 32.065 > 9 34 S 0.85641764769124 0.34028102878263 0.12241092566812 32.065 > 9 35 S 0.35641764769124 0.84028102878263 0.12241092566812 32.065 > 9 36 S 0.85641764769124 0.84028102878263 0.12241092566812 32.065 > 9 37 S 0.14358235230876 0.09028102878263 0.37758907433188 32.065 > 10 38 S 0.64358235230876 0.09028102878263 0.37758907433188 32.065 > 10 39 S 0.14358235230876 0.59028102878263 0.37758907433188 32.065 > 10 40 S 0.64358235230876 0.59028102878263 0.37758907433188 32.065 > 10 41 S 0.14358235230876 0.15971897121737 0.87758907433188 32.065 > 11 42 S 0.64358235230876 0.15971897121737 0.87758907433188 32.065 > 11 43 S 0.14358235230876 0.65971897121737 0.87758907433188 32.065 > 11 44 S 0.64358235230876 0.65971897121737 0.87758907433188 32.065 > 11 *45 S 0.09628386135731 0.03175174010556 0.64986835813794 32.065 > 12 46 S 0.59628386135731 0.03175174010556 0.64986835813794 32.065 > 12 47 S 0.09628386135731 0.53175174010556 0.64986835813794 32.065 > 12 48 S 0.59628386135731 0.53175174010556 0.64986835813794 32.065 > 12 49 S 0.09628386135731 0.21824825989444 0.14986835813794 32.065 > 13 50 S 0.59628386135731 0.21824825989444 0.14986835813794 32.065 > 13 51 S 0.09628386135731 0.71824825989444 0.14986835813794 32.065 > 13 52 S 0.59628386135731 0.71824825989444 0.14986835813794 32.065 > 13 53 S 0.40371613864269 0.46824825989444 0.35013164186206 32.065 > 14 54 S 0.90371613864269 0.46824825989444 0.35013164186206 32.065 > 14 55 S 0.40371613864269 0.96824825989444 0.35013164186206 32.065 > 14 56 S 0.90371613864269 0.96824825989444 0.35013164186206 32.065 > 14 57 S 0.40371613864269 0.28175174010556 0.85013164186206 32.065 > 15 58 S 0.90371613864269 0.28175174010556 0.85013164186206 32.065 > 15 59 S 0.40371613864269 0.78175174010556 0.85013164186206 32.065 > 15 60 S 0.90371613864269 0.78175174010556 0.85013164186206 32.065 > 15 61 S 0.35641764769124 0.40971897121737 0.62241092566812 32.065 > 16 62 S 0.85641764769124 0.40971897121737 0.62241092566812 32.065 > 16 63 S 0.35641764769124 0.90971897121737 0.62241092566812 32.065 > 16 64 S 0.85641764769124 0.90971897121737 0.62241092566812 32.065 > 16 *65 As 0.38499734483818 0.33369625696874 0.30885647031360 74.922 > 17 66 As 0.88499734483818 0.33369625696874 0.30885647031360 74.922 > 17 67 As 0.38499734483818 0.83369625696874 0.30885647031360 74.922 > 17 68 As 0.88499734483818 0.83369625696874 0.30885647031360 74.922 > 17 *69 As 0.27386395700729 0.04388924570618 0.63577526568754 74.922 > 18 70 As 0.77386395700729 0.04388924570618 0.63577526568754 74.922 > 18 71 As 0.27386395700729 0.54388924570618 0.63577526568754 74.922 > 18 72 As 0.77386395700729 0.54388924570618 0.63577526568754 74.922 > 18 73 As 0.22613604299271 0.29388924570618 0.86422473431246 74.922 > 19 74 As 0.72613604299271 0.29388924570618 0.86422473431246 74.922 > 19 75 As 0.22613604299271 0.79388924570618 0.86422473431246 74.922 > 19 76 As 0.72613604299271 0.79388924570618 0.86422473431246 74.922 > 19 77 As 0.22613604299271 0.45611075429382 0.36422473431246 74.922 > 20 78 As 0.72613604299271 0.45611075429382 0.36422473431246 74.922 > 20 79 As 0.22613604299271 0.95611075429382 0.36422473431246 74.922 > 20 80 As 0.72613604299271 0.95611075429382 0.36422473431246 74.922 > 20 81 As 0.27386395700729 0.20611075429382 0.13577526568754 74.922 > 21 82 As 0.77386395700729 0.20611075429382 0.13577526568754 74.922 > 21 83 As 0.27386395700729 0.70611075429382 0.13577526568754 74.922 > 21 84 As 0.77386395700729 0.70611075429382 0.13577526568754 74.922 > 21 85 As 0.11500265516182 0.16630374303126 0.69114352968640 74.922 > 22 86 As 0.61500265516182 0.16630374303126 0.69114352968640 74.922 > 22 87 As 0.11500265516182 0.66630374303126 0.69114352968640 74.922 > 22 88 As 0.61500265516182 0.66630374303126 0.69114352968640 74.922 > 22 89 As 0.38499734483818 0.41630374303126 0.80885647031360 74.922 > 23 90 As 0.88499734483818 0.41630374303126 0.80885647031360 74.922 > 23 91 As 0.38499734483818 0.91630374303126 0.80885647031360 74.922 > 23 92 As 0.88499734483818 0.91630374303126 0.80885647031360 74.922 > 23 93 As 0.11500265516182 0.08369625696874 0.19114352968640 74.922 > 24 94 As 0.61500265516182 0.08369625696874 0.19114352968640 74.922 > 24 95 As 0.11500265516182 0.58369625696874 0.19114352968640 74.922 > 24 96 As 0.61500265516182 0.58369625696874 0.19114352968640 74.922 > 24 *97 Tl 0.08107887112804 0.34154433650724 0.05801740684783 204.383 > 25 98 Tl 0.58107887112804 0.34154433650724 0.05801740684783 204.383 > 25 99 Tl 0.08107887112804 0.84154433650724 0.05801740684783 204.383 > 25 100 Tl 0.58107887112804 0.84154433650724 0.05801740684783 204.383 > 25 101 Tl 0.41892112887196 0.09154433650724 0.44198259315217 204.383 > 26 102 Tl 0.91892112887196 0.09154433650724 0.44198259315217 204.383 > 26 103 Tl 0.41892112887196 0.59154433650724 0.44198259315217 204.383 > 26 104 Tl 0.91892112887196 0.59154433650724 0.44198259315217 204.383 > 26 105 Tl 0.41892112887196 0.15845566349276 0.94198259315217 204.383 > 27 106 Tl 0.91892112887196 0.15845566349276 0.94198259315217 204.383 > 27 107 Tl 0.41892112887196 0.65845566349276 0.94198259315217 204.383 > 27 108 Tl 0.91892112887196 0.65845566349276 0.94198259315217 204.383 > 27 109 Tl 0.08107887112804 0.40845566349276 0.55801740684783 204.383 > 28 110 Tl 0.58107887112804 0.40845566349276 0.55801740684783 204.383 > 28 111 Tl 0.08107887112804 0.90845566349276 0.55801740684783 204.383 > 28 112 Tl 0.58107887112804 0.90845566349276 0.55801740684783 204.383 > 28 *113 Tl 0.36251317396780 0.46955751046155 0.09885625078403 204.383 > 29 114 Tl 0.86251317396780 0.46955751046155 0.09885625078403 204.383 > 29 115 Tl 0.36251317396780 0.96955751046155 0.09885625078403 204.383 > 29 116 Tl 0.86251317396780 0.96955751046155 0.09885625078403 204.383 > 29 117 Tl 0.13748682603220 0.21955751046155 0.40114374921597 204.383 > 30 118 Tl 0.63748682603220 0.21955751046155 0.40114374921597 204.383 > 30 119 Tl 0.13748682603220 0.71955751046155 0.40114374921597 204.383 > 30 120 Tl 0.63748682603220 0.71955751046155 0.40114374921597 204.383 > 30 121 Tl 0.13748682603220 0.03044248953845 0.90114374921597 204.383 > 31 122 Tl 0.63748682603220 0.03044248953845 0.90114374921597 204.383 > 31 123 Tl 0.13748682603220 0.53044248953845 0.90114374921597 204.383 > 31 124 Tl 0.63748682603220 0.53044248953845 0.90114374921597 204.383 > 31 125 Tl 0.36251317396780 0.28044248953845 0.59885625078403 204.383 > 32 126 Tl 0.86251317396780 0.28044248953845 0.59885625078403 204.383 > 32 127 Tl 0.36251317396780 0.78044248953845 0.59885625078403 204.383 > 32 128 Tl 0.86251317396780 0.78044248953845 0.59885625078403 204.383 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5880639 0.0000000 -0.3905941 0.0000000 10.8080031 0.0000000 -0.3905976 0.0000000 9.4659039 -------------------------- Born effective charges -------------------------- 1 S -1.9284641 -0.4386380 0.1159447 -0.7507751 -2.8568677 0.4170693 0.5408857 0.3053971 -1.3948010 2 S -1.5845873 -0.2515392 -0.6404594 -0.5532107 -3.0342980 -0.8308240 -0.5147974 0.0228610 -1.6811430 3 S -1.5845873 0.2515392 -0.6404594 0.5532107 -3.0342980 0.8308240 -0.5147974 -0.0228610 -1.6811430 4 S -1.5845873 -0.2515392 -0.6404594 -0.5532107 -3.0342980 -0.8308240 -0.5147974 0.0228610 -1.6811430 5 S -1.5845873 0.2515392 -0.6404594 0.5532107 -3.0342980 0.8308240 -0.5147974 -0.0228610 -1.6811430 6 S -1.9284641 0.4386380 0.1159447 0.7507751 -2.8568677 -0.4170693 0.5408857 -0.3053971 -1.3948010 7 S -1.9284641 -0.4386380 0.1159447 -0.7507751 -2.8568677 0.4170693 0.5408857 0.3053971 -1.3948010 8 S -1.9284641 0.4386380 0.1159447 0.7507751 -2.8568677 -0.4170693 0.5408857 -0.3053971 -1.3948010 9 S -2.0223565 -0.3328651 1.0026191 -0.2503502 -2.4379760 0.0401356 0.3531431 0.4172103 -2.6740553 10 S -2.0223565 0.3328651 1.0026191 0.2503502 -2.4379760 -0.0401356 0.3531431 -0.4172103 -2.6740553 11 S -2.0223565 -0.3328651 1.0026191 -0.2503502 -2.4379760 0.0401356 0.3531431 0.4172103 -2.6740553 12 S -2.5037606 -0.1904360 -0.0788741 0.1308939 -2.7049330 -0.2971133 -0.2008355 -0.3498059 -2.3283648 13 S -2.5037606 0.1904360 -0.0788741 -0.1308939 -2.7049330 0.2971133 -0.2008355 0.3498059 -2.3283648 14 S -2.5037606 -0.1904360 -0.0788741 0.1308939 -2.7049330 -0.2971133 -0.2008355 -0.3498059 -2.3283648 15 S -2.5037606 0.1904360 -0.0788741 -0.1308939 -2.7049330 0.2971133 -0.2008355 0.3498059 -2.3283648 16 S -2.0223565 0.3328651 1.0026191 0.2503502 -2.4379760 -0.0401356 0.3531431 -0.4172103 -2.6740553 17 As 1.5635104 -0.0315708 -1.1859526 -0.4950830 3.7645405 0.1743458 -0.9320303 0.1106011 2.1631244 18 As 1.9608625 -0.4718763 0.3729738 -0.7318810 3.0241706 -0.6818603 0.3667431 0.1177202 1.9170874 19 As 1.9608625 0.4718763 0.3729738 0.7318810 3.0241706 0.6818603 0.3667431 -0.1177202 1.9170874 20 As 1.9608625 -0.4718763 0.3729738 -0.7318810 3.0241706 -0.6818603 0.3667431 0.1177202 1.9170874 21 As 1.9608625 0.4718763 0.3729738 0.7318810 3.0241706 0.6818603 0.3667431 -0.1177202 1.9170874 22 As 1.5635104 -0.0315708 -1.1859526 -0.4950830 3.7645405 0.1743458 -0.9320303 0.1106011 2.1631244 23 As 1.5635104 0.0315708 -1.1859526 0.4950830 3.7645405 -0.1743458 -0.9320303 -0.1106011 2.1631244 24 As 1.5635104 0.0315708 -1.1859526 0.4950830 3.7645405 -0.1743458 -0.9320303 -0.1106011 2.1631244 25 Tl 2.7684643 0.1518473 0.4428168 0.1830415 1.9417696 0.0466209 0.1363922 -0.1190375 1.8924603 26 Tl 2.7684643 -0.1518473 0.4428168 -0.1830415 1.9417696 -0.0466209 0.1363922 0.1190375 1.8924603 27 Tl 2.7684643 0.1518473 0.4428168 0.1830415 1.9417696 0.0466209 0.1363922 -0.1190375 1.8924603 28 Tl 2.7684643 -0.1518473 0.4428168 -0.1830415 1.9417696 -0.0466209 0.1363922 0.1190375 1.8924603 29 Tl 1.7463313 0.0038103 -0.0290684 -0.2050279 2.3035939 -0.0493718 0.2504992 -0.2223596 2.1056919 30 Tl 1.7463313 -0.0038103 -0.0290684 0.2050279 2.3035939 0.0493718 0.2504992 0.2223596 2.1056919 31 Tl 1.7463313 0.0038103 -0.0290684 -0.2050279 2.3035939 -0.0493718 0.2504992 -0.2223596 2.1056919 32 Tl 1.7463313 -0.0038103 -0.0290684 0.2050279 2.3035939 0.0493718 0.2504992 0.2223596 2.1056919 ---------------------------------------------------------------------------- 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: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 259 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 259 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 239 eigenvectors found. (2) Block: 524 / 524 (2) 265 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4681), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (1024, 1009), data: False |-- (1024, 11), data: (1024, 26) @ (26, 11) |-- (524, 513), data: False |-- (524, 9), data: (524, 20) @ (20, 9) |-- (274, 265), data: True |-- (250, 239), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 11), data: (524, 27) @ (27, 11) |-- (274, 259), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 11), data: (524, 27) @ (27, 11) |-- (274, 259), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 960 - Time: 1.517 Solver_block: 200 / 960 - Time: 1.429 Solver_block: 300 / 960 - Time: 1.429 Solver_block: 400 / 960 - Time: 1.429 Solver_block: 500 / 960 - Time: 1.430 Solver_block: 600 / 960 - Time: 1.428 Solver_block: 700 / 960 - Time: 1.425 Solver_block: 800 / 960 - Time: 1.428 Solver_block: 900 / 960 - Time: 1.427 Solver_block: 960 / 960 - Time: 0.914 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.219 --------------------------------- 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: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 259 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 259 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 239 eigenvectors found. (2) Block: 524 / 524 (2) 265 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4681), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (1024, 1009), data: False |-- (1024, 11), data: (1024, 26) @ (26, 11) |-- (524, 513), data: False |-- (524, 9), data: (524, 20) @ (20, 9) |-- (274, 265), data: True |-- (250, 239), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 11), data: (524, 27) @ (27, 11) |-- (274, 259), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 11), data: (524, 27) @ (27, 11) |-- (274, 259), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), 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 20:35:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:35:24]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.053314850253968 0.000000000000000 0.000000000000000 b 0.000000000000000 11.219126920000003 0.000000000000000 c -3.036367261760347 0.000000000000000 11.692708184435299 Atomic positions (fractional): 1 S 0.59036504679408 0.20751699373228 0.16583966568664 32.065 2 S 0.26187709763225 0.54122128487769 0.67733995932479 32.065 3 S 0.73812290236775 0.04122128487769 0.82266004067521 32.065 4 S 0.73812290236775 0.45877871512231 0.32266004067521 32.065 5 S 0.26187709763225 0.95877871512231 0.17733995932479 32.065 6 S 0.59036504679408 0.29248300626772 0.66583966568664 32.065 7 S 0.40963495320592 0.79248300626772 0.83416033431336 32.065 8 S 0.40963495320592 0.70751699373228 0.33416033431336 32.065 9 S 0.71283529538249 0.68056205756526 0.12241092566812 32.065 10 S 0.28716470461751 0.18056205756526 0.37758907433188 32.065 11 S 0.28716470461751 0.31943794243474 0.87758907433188 32.065 12 S 0.19256772271461 0.06350348021113 0.64986835813794 32.065 13 S 0.19256772271461 0.43649651978887 0.14986835813794 32.065 14 S 0.80743227728539 0.93649651978887 0.35013164186206 32.065 15 S 0.80743227728539 0.56350348021113 0.85013164186206 32.065 16 S 0.71283529538249 0.81943794243474 0.62241092566812 32.065 17 As 0.76999468967635 0.66739251393748 0.30885647031360 74.922 18 As 0.54772791401458 0.08777849141236 0.63577526568754 74.922 19 As 0.45227208598542 0.58777849141236 0.86422473431246 74.922 20 As 0.45227208598542 0.91222150858764 0.36422473431246 74.922 21 As 0.54772791401458 0.41222150858764 0.13577526568754 74.922 22 As 0.23000531032365 0.33260748606252 0.69114352968640 74.922 23 As 0.76999468967635 0.83260748606252 0.80885647031360 74.922 24 As 0.23000531032365 0.16739251393748 0.19114352968640 74.922 25 Tl 0.16215774225609 0.68308867301449 0.05801740684783 204.383 26 Tl 0.83784225774391 0.18308867301449 0.44198259315217 204.383 27 Tl 0.83784225774391 0.31691132698551 0.94198259315217 204.383 28 Tl 0.16215774225609 0.81691132698551 0.55801740684783 204.383 29 Tl 0.72502634793560 0.93911502092311 0.09885625078403 204.383 30 Tl 0.27497365206440 0.43911502092311 0.40114374921597 204.383 31 Tl 0.27497365206440 0.06088497907689 0.90114374921597 204.383 32 Tl 0.72502634793560 0.56088497907689 0.59885625078403 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.106629700507936 0.000000000000000 0.000000000000000 b 0.000000000000000 22.438253840000005 0.000000000000000 c -3.036367261760347 0.000000000000000 11.692708184435299 Atomic positions (fractional): 1 S 0.29518252339704 0.10375849686614 0.16583966568664 32.065 > 1 2 S 0.79518252339704 0.10375849686614 0.16583966568664 32.065 > 1 3 S 0.29518252339704 0.60375849686614 0.16583966568664 32.065 > 1 4 S 0.79518252339704 0.60375849686614 0.16583966568664 32.065 > 1 5 S 0.13093854881612 0.27061064243885 0.67733995932479 32.065 > 5 6 S 0.63093854881612 0.27061064243885 0.67733995932479 32.065 > 5 7 S 0.13093854881612 0.77061064243885 0.67733995932479 32.065 > 5 8 S 0.63093854881612 0.77061064243885 0.67733995932479 32.065 > 5 9 S 0.36906145118388 0.02061064243885 0.82266004067521 32.065 > 9 10 S 0.86906145118388 0.02061064243885 0.82266004067521 32.065 > 9 11 S 0.36906145118388 0.52061064243885 0.82266004067521 32.065 > 9 12 S 0.86906145118388 0.52061064243885 0.82266004067521 32.065 > 9 13 S 0.36906145118388 0.22938935756115 0.32266004067521 32.065 > 13 14 S 0.86906145118388 0.22938935756115 0.32266004067521 32.065 > 13 15 S 0.36906145118388 0.72938935756115 0.32266004067521 32.065 > 13 16 S 0.86906145118388 0.72938935756115 0.32266004067521 32.065 > 13 17 S 0.13093854881612 0.47938935756115 0.17733995932479 32.065 > 17 18 S 0.63093854881612 0.47938935756115 0.17733995932479 32.065 > 17 19 S 0.13093854881612 0.97938935756115 0.17733995932479 32.065 > 17 20 S 0.63093854881612 0.97938935756115 0.17733995932479 32.065 > 17 21 S 0.29518252339704 0.14624150313386 0.66583966568664 32.065 > 21 22 S 0.79518252339704 0.14624150313386 0.66583966568664 32.065 > 21 23 S 0.29518252339704 0.64624150313386 0.66583966568664 32.065 > 21 24 S 0.79518252339704 0.64624150313386 0.66583966568664 32.065 > 21 25 S 0.20481747660296 0.39624150313386 0.83416033431336 32.065 > 25 26 S 0.70481747660296 0.39624150313386 0.83416033431336 32.065 > 25 27 S 0.20481747660296 0.89624150313386 0.83416033431336 32.065 > 25 28 S 0.70481747660296 0.89624150313386 0.83416033431336 32.065 > 25 29 S 0.20481747660296 0.35375849686614 0.33416033431336 32.065 > 29 30 S 0.70481747660296 0.35375849686614 0.33416033431336 32.065 > 29 31 S 0.20481747660296 0.85375849686614 0.33416033431336 32.065 > 29 32 S 0.70481747660296 0.85375849686614 0.33416033431336 32.065 > 29 33 S 0.35641764769124 0.34028102878263 0.12241092566812 32.065 > 33 34 S 0.85641764769124 0.34028102878263 0.12241092566812 32.065 > 33 35 S 0.35641764769124 0.84028102878263 0.12241092566812 32.065 > 33 36 S 0.85641764769124 0.84028102878263 0.12241092566812 32.065 > 33 37 S 0.14358235230876 0.09028102878263 0.37758907433188 32.065 > 37 38 S 0.64358235230876 0.09028102878263 0.37758907433188 32.065 > 37 39 S 0.14358235230876 0.59028102878263 0.37758907433188 32.065 > 37 40 S 0.64358235230876 0.59028102878263 0.37758907433188 32.065 > 37 41 S 0.14358235230876 0.15971897121737 0.87758907433188 32.065 > 41 42 S 0.64358235230876 0.15971897121737 0.87758907433188 32.065 > 41 43 S 0.14358235230876 0.65971897121737 0.87758907433188 32.065 > 41 44 S 0.64358235230876 0.65971897121737 0.87758907433188 32.065 > 41 45 S 0.09628386135731 0.03175174010556 0.64986835813794 32.065 > 45 46 S 0.59628386135731 0.03175174010556 0.64986835813794 32.065 > 45 47 S 0.09628386135731 0.53175174010556 0.64986835813794 32.065 > 45 48 S 0.59628386135731 0.53175174010556 0.64986835813794 32.065 > 45 49 S 0.09628386135731 0.21824825989444 0.14986835813794 32.065 > 49 50 S 0.59628386135731 0.21824825989444 0.14986835813794 32.065 > 49 51 S 0.09628386135731 0.71824825989444 0.14986835813794 32.065 > 49 52 S 0.59628386135731 0.71824825989444 0.14986835813794 32.065 > 49 53 S 0.40371613864269 0.46824825989444 0.35013164186206 32.065 > 53 54 S 0.90371613864269 0.46824825989444 0.35013164186206 32.065 > 53 55 S 0.40371613864269 0.96824825989444 0.35013164186206 32.065 > 53 56 S 0.90371613864269 0.96824825989444 0.35013164186206 32.065 > 53 57 S 0.40371613864269 0.28175174010556 0.85013164186206 32.065 > 57 58 S 0.90371613864269 0.28175174010556 0.85013164186206 32.065 > 57 59 S 0.40371613864269 0.78175174010556 0.85013164186206 32.065 > 57 60 S 0.90371613864269 0.78175174010556 0.85013164186206 32.065 > 57 61 S 0.35641764769124 0.40971897121737 0.62241092566812 32.065 > 61 62 S 0.85641764769124 0.40971897121737 0.62241092566812 32.065 > 61 63 S 0.35641764769124 0.90971897121737 0.62241092566812 32.065 > 61 64 S 0.85641764769124 0.90971897121737 0.62241092566812 32.065 > 61 65 As 0.38499734483818 0.33369625696874 0.30885647031360 74.922 > 65 66 As 0.88499734483818 0.33369625696874 0.30885647031360 74.922 > 65 67 As 0.38499734483818 0.83369625696874 0.30885647031360 74.922 > 65 68 As 0.88499734483818 0.83369625696874 0.30885647031360 74.922 > 65 69 As 0.27386395700729 0.04388924570618 0.63577526568754 74.922 > 69 70 As 0.77386395700729 0.04388924570618 0.63577526568754 74.922 > 69 71 As 0.27386395700729 0.54388924570618 0.63577526568754 74.922 > 69 72 As 0.77386395700729 0.54388924570618 0.63577526568754 74.922 > 69 73 As 0.22613604299271 0.29388924570618 0.86422473431246 74.922 > 73 74 As 0.72613604299271 0.29388924570618 0.86422473431246 74.922 > 73 75 As 0.22613604299271 0.79388924570618 0.86422473431246 74.922 > 73 76 As 0.72613604299271 0.79388924570618 0.86422473431246 74.922 > 73 77 As 0.22613604299271 0.45611075429382 0.36422473431246 74.922 > 77 78 As 0.72613604299271 0.45611075429382 0.36422473431246 74.922 > 77 79 As 0.22613604299271 0.95611075429382 0.36422473431246 74.922 > 77 80 As 0.72613604299271 0.95611075429382 0.36422473431246 74.922 > 77 81 As 0.27386395700729 0.20611075429382 0.13577526568754 74.922 > 81 82 As 0.77386395700729 0.20611075429382 0.13577526568754 74.922 > 81 83 As 0.27386395700729 0.70611075429382 0.13577526568754 74.922 > 81 84 As 0.77386395700729 0.70611075429382 0.13577526568754 74.922 > 81 85 As 0.11500265516182 0.16630374303126 0.69114352968640 74.922 > 85 86 As 0.61500265516182 0.16630374303126 0.69114352968640 74.922 > 85 87 As 0.11500265516182 0.66630374303126 0.69114352968640 74.922 > 85 88 As 0.61500265516182 0.66630374303126 0.69114352968640 74.922 > 85 89 As 0.38499734483818 0.41630374303126 0.80885647031360 74.922 > 89 90 As 0.88499734483818 0.41630374303126 0.80885647031360 74.922 > 89 91 As 0.38499734483818 0.91630374303126 0.80885647031360 74.922 > 89 92 As 0.88499734483818 0.91630374303126 0.80885647031360 74.922 > 89 93 As 0.11500265516182 0.08369625696874 0.19114352968640 74.922 > 93 94 As 0.61500265516182 0.08369625696874 0.19114352968640 74.922 > 93 95 As 0.11500265516182 0.58369625696874 0.19114352968640 74.922 > 93 96 As 0.61500265516182 0.58369625696874 0.19114352968640 74.922 > 93 97 Tl 0.08107887112804 0.34154433650724 0.05801740684783 204.383 > 97 98 Tl 0.58107887112804 0.34154433650724 0.05801740684783 204.383 > 97 99 Tl 0.08107887112804 0.84154433650724 0.05801740684783 204.383 > 97 100 Tl 0.58107887112804 0.84154433650724 0.05801740684783 204.383 > 97 101 Tl 0.41892112887196 0.09154433650724 0.44198259315217 204.383 > 101 102 Tl 0.91892112887196 0.09154433650724 0.44198259315217 204.383 > 101 103 Tl 0.41892112887196 0.59154433650724 0.44198259315217 204.383 > 101 104 Tl 0.91892112887196 0.59154433650724 0.44198259315217 204.383 > 101 105 Tl 0.41892112887196 0.15845566349276 0.94198259315217 204.383 > 105 106 Tl 0.91892112887196 0.15845566349276 0.94198259315217 204.383 > 105 107 Tl 0.41892112887196 0.65845566349276 0.94198259315217 204.383 > 105 108 Tl 0.91892112887196 0.65845566349276 0.94198259315217 204.383 > 105 109 Tl 0.08107887112804 0.40845566349276 0.55801740684783 204.383 > 109 110 Tl 0.58107887112804 0.40845566349276 0.55801740684783 204.383 > 109 111 Tl 0.08107887112804 0.90845566349276 0.55801740684783 204.383 > 109 112 Tl 0.58107887112804 0.90845566349276 0.55801740684783 204.383 > 109 113 Tl 0.36251317396780 0.46955751046155 0.09885625078403 204.383 > 113 114 Tl 0.86251317396780 0.46955751046155 0.09885625078403 204.383 > 113 115 Tl 0.36251317396780 0.96955751046155 0.09885625078403 204.383 > 113 116 Tl 0.86251317396780 0.96955751046155 0.09885625078403 204.383 > 113 117 Tl 0.13748682603220 0.21955751046155 0.40114374921597 204.383 > 117 118 Tl 0.63748682603220 0.21955751046155 0.40114374921597 204.383 > 117 119 Tl 0.13748682603220 0.71955751046155 0.40114374921597 204.383 > 117 120 Tl 0.63748682603220 0.71955751046155 0.40114374921597 204.383 > 117 121 Tl 0.13748682603220 0.03044248953845 0.90114374921597 204.383 > 121 122 Tl 0.63748682603220 0.03044248953845 0.90114374921597 204.383 > 121 123 Tl 0.13748682603220 0.53044248953845 0.90114374921597 204.383 > 121 124 Tl 0.63748682603220 0.53044248953845 0.90114374921597 204.383 > 121 125 Tl 0.36251317396780 0.28044248953845 0.59885625078403 204.383 > 125 126 Tl 0.86251317396780 0.28044248953845 0.59885625078403 204.383 > 125 127 Tl 0.36251317396780 0.78044248953845 0.59885625078403 204.383 > 125 128 Tl 0.86251317396780 0.78044248953845 0.59885625078403 204.383 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5880639 0.0000000 -0.3905941 0.0000000 10.8080031 0.0000000 -0.3905976 0.0000000 9.4659039 -------------------------- Born effective charges -------------------------- 1 S -1.9284641 -0.4386380 0.1159447 -0.7507751 -2.8568677 0.4170693 0.5408857 0.3053971 -1.3948010 2 S -1.5845873 -0.2515392 -0.6404594 -0.5532107 -3.0342980 -0.8308240 -0.5147974 0.0228610 -1.6811430 3 S -1.5845873 0.2515392 -0.6404594 0.5532107 -3.0342980 0.8308240 -0.5147974 -0.0228610 -1.6811430 4 S -1.5845873 -0.2515392 -0.6404594 -0.5532107 -3.0342980 -0.8308240 -0.5147974 0.0228610 -1.6811430 5 S -1.5845873 0.2515392 -0.6404594 0.5532107 -3.0342980 0.8308240 -0.5147974 -0.0228610 -1.6811430 6 S -1.9284641 0.4386380 0.1159447 0.7507751 -2.8568677 -0.4170693 0.5408857 -0.3053971 -1.3948010 7 S -1.9284641 -0.4386380 0.1159447 -0.7507751 -2.8568677 0.4170693 0.5408857 0.3053971 -1.3948010 8 S -1.9284641 0.4386380 0.1159447 0.7507751 -2.8568677 -0.4170693 0.5408857 -0.3053971 -1.3948010 9 S -2.0223565 -0.3328651 1.0026191 -0.2503502 -2.4379760 0.0401356 0.3531431 0.4172103 -2.6740553 10 S -2.0223565 0.3328651 1.0026191 0.2503502 -2.4379760 -0.0401356 0.3531431 -0.4172103 -2.6740553 11 S -2.0223565 -0.3328651 1.0026191 -0.2503502 -2.4379760 0.0401356 0.3531431 0.4172103 -2.6740553 12 S -2.5037606 -0.1904360 -0.0788741 0.1308939 -2.7049330 -0.2971133 -0.2008355 -0.3498059 -2.3283648 13 S -2.5037606 0.1904360 -0.0788741 -0.1308939 -2.7049330 0.2971133 -0.2008355 0.3498059 -2.3283648 14 S -2.5037606 -0.1904360 -0.0788741 0.1308939 -2.7049330 -0.2971133 -0.2008355 -0.3498059 -2.3283648 15 S -2.5037606 0.1904360 -0.0788741 -0.1308939 -2.7049330 0.2971133 -0.2008355 0.3498059 -2.3283648 16 S -2.0223565 0.3328651 1.0026191 0.2503502 -2.4379760 -0.0401356 0.3531431 -0.4172103 -2.6740553 17 As 1.5635104 -0.0315708 -1.1859526 -0.4950830 3.7645405 0.1743458 -0.9320303 0.1106011 2.1631244 18 As 1.9608625 -0.4718763 0.3729738 -0.7318810 3.0241706 -0.6818603 0.3667431 0.1177202 1.9170874 19 As 1.9608625 0.4718763 0.3729738 0.7318810 3.0241706 0.6818603 0.3667431 -0.1177202 1.9170874 20 As 1.9608625 -0.4718763 0.3729738 -0.7318810 3.0241706 -0.6818603 0.3667431 0.1177202 1.9170874 21 As 1.9608625 0.4718763 0.3729738 0.7318810 3.0241706 0.6818603 0.3667431 -0.1177202 1.9170874 22 As 1.5635104 -0.0315708 -1.1859526 -0.4950830 3.7645405 0.1743458 -0.9320303 0.1106011 2.1631244 23 As 1.5635104 0.0315708 -1.1859526 0.4950830 3.7645405 -0.1743458 -0.9320303 -0.1106011 2.1631244 24 As 1.5635104 0.0315708 -1.1859526 0.4950830 3.7645405 -0.1743458 -0.9320303 -0.1106011 2.1631244 25 Tl 2.7684643 0.1518473 0.4428168 0.1830415 1.9417696 0.0466209 0.1363922 -0.1190375 1.8924603 26 Tl 2.7684643 -0.1518473 0.4428168 -0.1830415 1.9417696 -0.0466209 0.1363922 0.1190375 1.8924603 27 Tl 2.7684643 0.1518473 0.4428168 0.1830415 1.9417696 0.0466209 0.1363922 -0.1190375 1.8924603 28 Tl 2.7684643 -0.1518473 0.4428168 -0.1830415 1.9417696 -0.0466209 0.1363922 0.1190375 1.8924603 29 Tl 1.7463313 0.0038103 -0.0290684 -0.2050279 2.3035939 -0.0493718 0.2504992 -0.2223596 2.1056919 30 Tl 1.7463313 -0.0038103 -0.0290684 0.2050279 2.3035939 0.0493718 0.2504992 0.2223596 2.1056919 31 Tl 1.7463313 0.0038103 -0.0290684 -0.2050279 2.3035939 -0.0493718 0.2504992 -0.2223596 2.1056919 32 Tl 1.7463313 -0.0038103 -0.0290684 0.2050279 2.3035939 0.0493718 0.2504992 0.2223596 2.1056919 ---------------------------------------------------------------------------- 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] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 5, 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] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 45, 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] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] 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] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] 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] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] 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] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xz) 0.00000001 (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 20:36:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:36:14]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.053314850253968 0.000000000000000 0.000000000000000 b 0.000000000000000 11.219126920000003 0.000000000000000 c -3.036367261760347 0.000000000000000 11.692708184435299 Atomic positions (fractional): 1 S 0.59036504679408 0.20751699373228 0.16583966568664 32.065 2 S 0.26187709763225 0.54122128487769 0.67733995932479 32.065 3 S 0.73812290236775 0.04122128487769 0.82266004067521 32.065 4 S 0.73812290236775 0.45877871512231 0.32266004067521 32.065 5 S 0.26187709763225 0.95877871512231 0.17733995932479 32.065 6 S 0.59036504679408 0.29248300626772 0.66583966568664 32.065 7 S 0.40963495320592 0.79248300626772 0.83416033431336 32.065 8 S 0.40963495320592 0.70751699373228 0.33416033431336 32.065 9 S 0.71283529538249 0.68056205756526 0.12241092566812 32.065 10 S 0.28716470461751 0.18056205756526 0.37758907433188 32.065 11 S 0.28716470461751 0.31943794243474 0.87758907433188 32.065 12 S 0.19256772271461 0.06350348021113 0.64986835813794 32.065 13 S 0.19256772271461 0.43649651978887 0.14986835813794 32.065 14 S 0.80743227728539 0.93649651978887 0.35013164186206 32.065 15 S 0.80743227728539 0.56350348021113 0.85013164186206 32.065 16 S 0.71283529538249 0.81943794243474 0.62241092566812 32.065 17 As 0.76999468967635 0.66739251393748 0.30885647031360 74.922 18 As 0.54772791401458 0.08777849141236 0.63577526568754 74.922 19 As 0.45227208598542 0.58777849141236 0.86422473431246 74.922 20 As 0.45227208598542 0.91222150858764 0.36422473431246 74.922 21 As 0.54772791401458 0.41222150858764 0.13577526568754 74.922 22 As 0.23000531032365 0.33260748606252 0.69114352968640 74.922 23 As 0.76999468967635 0.83260748606252 0.80885647031360 74.922 24 As 0.23000531032365 0.16739251393748 0.19114352968640 74.922 25 Tl 0.16215774225609 0.68308867301449 0.05801740684783 204.383 26 Tl 0.83784225774391 0.18308867301449 0.44198259315217 204.383 27 Tl 0.83784225774391 0.31691132698551 0.94198259315217 204.383 28 Tl 0.16215774225609 0.81691132698551 0.55801740684783 204.383 29 Tl 0.72502634793560 0.93911502092311 0.09885625078403 204.383 30 Tl 0.27497365206440 0.43911502092311 0.40114374921597 204.383 31 Tl 0.27497365206440 0.06088497907689 0.90114374921597 204.383 32 Tl 0.72502634793560 0.56088497907689 0.59885625078403 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.106629700507936 0.000000000000000 0.000000000000000 b 0.000000000000000 22.438253840000005 0.000000000000000 c -3.036367261760347 0.000000000000000 11.692708184435299 Atomic positions (fractional): 1 S 0.29518252339704 0.10375849686614 0.16583966568664 32.065 > 1 2 S 0.79518252339704 0.10375849686614 0.16583966568664 32.065 > 1 3 S 0.29518252339704 0.60375849686614 0.16583966568664 32.065 > 1 4 S 0.79518252339704 0.60375849686614 0.16583966568664 32.065 > 1 5 S 0.13093854881612 0.27061064243885 0.67733995932479 32.065 > 5 6 S 0.63093854881612 0.27061064243885 0.67733995932479 32.065 > 5 7 S 0.13093854881612 0.77061064243885 0.67733995932479 32.065 > 5 8 S 0.63093854881612 0.77061064243885 0.67733995932479 32.065 > 5 9 S 0.36906145118388 0.02061064243885 0.82266004067521 32.065 > 9 10 S 0.86906145118388 0.02061064243885 0.82266004067521 32.065 > 9 11 S 0.36906145118388 0.52061064243885 0.82266004067521 32.065 > 9 12 S 0.86906145118388 0.52061064243885 0.82266004067521 32.065 > 9 13 S 0.36906145118388 0.22938935756115 0.32266004067521 32.065 > 13 14 S 0.86906145118388 0.22938935756115 0.32266004067521 32.065 > 13 15 S 0.36906145118388 0.72938935756115 0.32266004067521 32.065 > 13 16 S 0.86906145118388 0.72938935756115 0.32266004067521 32.065 > 13 17 S 0.13093854881612 0.47938935756115 0.17733995932479 32.065 > 17 18 S 0.63093854881612 0.47938935756115 0.17733995932479 32.065 > 17 19 S 0.13093854881612 0.97938935756115 0.17733995932479 32.065 > 17 20 S 0.63093854881612 0.97938935756115 0.17733995932479 32.065 > 17 21 S 0.29518252339704 0.14624150313386 0.66583966568664 32.065 > 21 22 S 0.79518252339704 0.14624150313386 0.66583966568664 32.065 > 21 23 S 0.29518252339704 0.64624150313386 0.66583966568664 32.065 > 21 24 S 0.79518252339704 0.64624150313386 0.66583966568664 32.065 > 21 25 S 0.20481747660296 0.39624150313386 0.83416033431336 32.065 > 25 26 S 0.70481747660296 0.39624150313386 0.83416033431336 32.065 > 25 27 S 0.20481747660296 0.89624150313386 0.83416033431336 32.065 > 25 28 S 0.70481747660296 0.89624150313386 0.83416033431336 32.065 > 25 29 S 0.20481747660296 0.35375849686614 0.33416033431336 32.065 > 29 30 S 0.70481747660296 0.35375849686614 0.33416033431336 32.065 > 29 31 S 0.20481747660296 0.85375849686614 0.33416033431336 32.065 > 29 32 S 0.70481747660296 0.85375849686614 0.33416033431336 32.065 > 29 33 S 0.35641764769124 0.34028102878263 0.12241092566812 32.065 > 33 34 S 0.85641764769124 0.34028102878263 0.12241092566812 32.065 > 33 35 S 0.35641764769124 0.84028102878263 0.12241092566812 32.065 > 33 36 S 0.85641764769124 0.84028102878263 0.12241092566812 32.065 > 33 37 S 0.14358235230876 0.09028102878263 0.37758907433188 32.065 > 37 38 S 0.64358235230876 0.09028102878263 0.37758907433188 32.065 > 37 39 S 0.14358235230876 0.59028102878263 0.37758907433188 32.065 > 37 40 S 0.64358235230876 0.59028102878263 0.37758907433188 32.065 > 37 41 S 0.14358235230876 0.15971897121737 0.87758907433188 32.065 > 41 42 S 0.64358235230876 0.15971897121737 0.87758907433188 32.065 > 41 43 S 0.14358235230876 0.65971897121737 0.87758907433188 32.065 > 41 44 S 0.64358235230876 0.65971897121737 0.87758907433188 32.065 > 41 45 S 0.09628386135731 0.03175174010556 0.64986835813794 32.065 > 45 46 S 0.59628386135731 0.03175174010556 0.64986835813794 32.065 > 45 47 S 0.09628386135731 0.53175174010556 0.64986835813794 32.065 > 45 48 S 0.59628386135731 0.53175174010556 0.64986835813794 32.065 > 45 49 S 0.09628386135731 0.21824825989444 0.14986835813794 32.065 > 49 50 S 0.59628386135731 0.21824825989444 0.14986835813794 32.065 > 49 51 S 0.09628386135731 0.71824825989444 0.14986835813794 32.065 > 49 52 S 0.59628386135731 0.71824825989444 0.14986835813794 32.065 > 49 53 S 0.40371613864269 0.46824825989444 0.35013164186206 32.065 > 53 54 S 0.90371613864269 0.46824825989444 0.35013164186206 32.065 > 53 55 S 0.40371613864269 0.96824825989444 0.35013164186206 32.065 > 53 56 S 0.90371613864269 0.96824825989444 0.35013164186206 32.065 > 53 57 S 0.40371613864269 0.28175174010556 0.85013164186206 32.065 > 57 58 S 0.90371613864269 0.28175174010556 0.85013164186206 32.065 > 57 59 S 0.40371613864269 0.78175174010556 0.85013164186206 32.065 > 57 60 S 0.90371613864269 0.78175174010556 0.85013164186206 32.065 > 57 61 S 0.35641764769124 0.40971897121737 0.62241092566812 32.065 > 61 62 S 0.85641764769124 0.40971897121737 0.62241092566812 32.065 > 61 63 S 0.35641764769124 0.90971897121737 0.62241092566812 32.065 > 61 64 S 0.85641764769124 0.90971897121737 0.62241092566812 32.065 > 61 65 As 0.38499734483818 0.33369625696874 0.30885647031360 74.922 > 65 66 As 0.88499734483818 0.33369625696874 0.30885647031360 74.922 > 65 67 As 0.38499734483818 0.83369625696874 0.30885647031360 74.922 > 65 68 As 0.88499734483818 0.83369625696874 0.30885647031360 74.922 > 65 69 As 0.27386395700729 0.04388924570618 0.63577526568754 74.922 > 69 70 As 0.77386395700729 0.04388924570618 0.63577526568754 74.922 > 69 71 As 0.27386395700729 0.54388924570618 0.63577526568754 74.922 > 69 72 As 0.77386395700729 0.54388924570618 0.63577526568754 74.922 > 69 73 As 0.22613604299271 0.29388924570618 0.86422473431246 74.922 > 73 74 As 0.72613604299271 0.29388924570618 0.86422473431246 74.922 > 73 75 As 0.22613604299271 0.79388924570618 0.86422473431246 74.922 > 73 76 As 0.72613604299271 0.79388924570618 0.86422473431246 74.922 > 73 77 As 0.22613604299271 0.45611075429382 0.36422473431246 74.922 > 77 78 As 0.72613604299271 0.45611075429382 0.36422473431246 74.922 > 77 79 As 0.22613604299271 0.95611075429382 0.36422473431246 74.922 > 77 80 As 0.72613604299271 0.95611075429382 0.36422473431246 74.922 > 77 81 As 0.27386395700729 0.20611075429382 0.13577526568754 74.922 > 81 82 As 0.77386395700729 0.20611075429382 0.13577526568754 74.922 > 81 83 As 0.27386395700729 0.70611075429382 0.13577526568754 74.922 > 81 84 As 0.77386395700729 0.70611075429382 0.13577526568754 74.922 > 81 85 As 0.11500265516182 0.16630374303126 0.69114352968640 74.922 > 85 86 As 0.61500265516182 0.16630374303126 0.69114352968640 74.922 > 85 87 As 0.11500265516182 0.66630374303126 0.69114352968640 74.922 > 85 88 As 0.61500265516182 0.66630374303126 0.69114352968640 74.922 > 85 89 As 0.38499734483818 0.41630374303126 0.80885647031360 74.922 > 89 90 As 0.88499734483818 0.41630374303126 0.80885647031360 74.922 > 89 91 As 0.38499734483818 0.91630374303126 0.80885647031360 74.922 > 89 92 As 0.88499734483818 0.91630374303126 0.80885647031360 74.922 > 89 93 As 0.11500265516182 0.08369625696874 0.19114352968640 74.922 > 93 94 As 0.61500265516182 0.08369625696874 0.19114352968640 74.922 > 93 95 As 0.11500265516182 0.58369625696874 0.19114352968640 74.922 > 93 96 As 0.61500265516182 0.58369625696874 0.19114352968640 74.922 > 93 97 Tl 0.08107887112804 0.34154433650724 0.05801740684783 204.383 > 97 98 Tl 0.58107887112804 0.34154433650724 0.05801740684783 204.383 > 97 99 Tl 0.08107887112804 0.84154433650724 0.05801740684783 204.383 > 97 100 Tl 0.58107887112804 0.84154433650724 0.05801740684783 204.383 > 97 101 Tl 0.41892112887196 0.09154433650724 0.44198259315217 204.383 > 101 102 Tl 0.91892112887196 0.09154433650724 0.44198259315217 204.383 > 101 103 Tl 0.41892112887196 0.59154433650724 0.44198259315217 204.383 > 101 104 Tl 0.91892112887196 0.59154433650724 0.44198259315217 204.383 > 101 105 Tl 0.41892112887196 0.15845566349276 0.94198259315217 204.383 > 105 106 Tl 0.91892112887196 0.15845566349276 0.94198259315217 204.383 > 105 107 Tl 0.41892112887196 0.65845566349276 0.94198259315217 204.383 > 105 108 Tl 0.91892112887196 0.65845566349276 0.94198259315217 204.383 > 105 109 Tl 0.08107887112804 0.40845566349276 0.55801740684783 204.383 > 109 110 Tl 0.58107887112804 0.40845566349276 0.55801740684783 204.383 > 109 111 Tl 0.08107887112804 0.90845566349276 0.55801740684783 204.383 > 109 112 Tl 0.58107887112804 0.90845566349276 0.55801740684783 204.383 > 109 113 Tl 0.36251317396780 0.46955751046155 0.09885625078403 204.383 > 113 114 Tl 0.86251317396780 0.46955751046155 0.09885625078403 204.383 > 113 115 Tl 0.36251317396780 0.96955751046155 0.09885625078403 204.383 > 113 116 Tl 0.86251317396780 0.96955751046155 0.09885625078403 204.383 > 113 117 Tl 0.13748682603220 0.21955751046155 0.40114374921597 204.383 > 117 118 Tl 0.63748682603220 0.21955751046155 0.40114374921597 204.383 > 117 119 Tl 0.13748682603220 0.71955751046155 0.40114374921597 204.383 > 117 120 Tl 0.63748682603220 0.71955751046155 0.40114374921597 204.383 > 117 121 Tl 0.13748682603220 0.03044248953845 0.90114374921597 204.383 > 121 122 Tl 0.63748682603220 0.03044248953845 0.90114374921597 204.383 > 121 123 Tl 0.13748682603220 0.53044248953845 0.90114374921597 204.383 > 121 124 Tl 0.63748682603220 0.53044248953845 0.90114374921597 204.383 > 121 125 Tl 0.36251317396780 0.28044248953845 0.59885625078403 204.383 > 125 126 Tl 0.86251317396780 0.28044248953845 0.59885625078403 204.383 > 125 127 Tl 0.36251317396780 0.78044248953845 0.59885625078403 204.383 > 125 128 Tl 0.86251317396780 0.78044248953845 0.59885625078403 204.383 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.5880639 0.0000000 -0.3905941 0.0000000 10.8080031 0.0000000 -0.3905976 0.0000000 9.4659039 -------------------------- Born effective charges -------------------------- 1 S -1.9284641 -0.4386380 0.1159447 -0.7507751 -2.8568677 0.4170693 0.5408857 0.3053971 -1.3948010 2 S -1.5845873 -0.2515392 -0.6404594 -0.5532107 -3.0342980 -0.8308240 -0.5147974 0.0228610 -1.6811430 3 S -1.5845873 0.2515392 -0.6404594 0.5532107 -3.0342980 0.8308240 -0.5147974 -0.0228610 -1.6811430 4 S -1.5845873 -0.2515392 -0.6404594 -0.5532107 -3.0342980 -0.8308240 -0.5147974 0.0228610 -1.6811430 5 S -1.5845873 0.2515392 -0.6404594 0.5532107 -3.0342980 0.8308240 -0.5147974 -0.0228610 -1.6811430 6 S -1.9284641 0.4386380 0.1159447 0.7507751 -2.8568677 -0.4170693 0.5408857 -0.3053971 -1.3948010 7 S -1.9284641 -0.4386380 0.1159447 -0.7507751 -2.8568677 0.4170693 0.5408857 0.3053971 -1.3948010 8 S -1.9284641 0.4386380 0.1159447 0.7507751 -2.8568677 -0.4170693 0.5408857 -0.3053971 -1.3948010 9 S -2.0223565 -0.3328651 1.0026191 -0.2503502 -2.4379760 0.0401356 0.3531431 0.4172103 -2.6740553 10 S -2.0223565 0.3328651 1.0026191 0.2503502 -2.4379760 -0.0401356 0.3531431 -0.4172103 -2.6740553 11 S -2.0223565 -0.3328651 1.0026191 -0.2503502 -2.4379760 0.0401356 0.3531431 0.4172103 -2.6740553 12 S -2.5037606 -0.1904360 -0.0788741 0.1308939 -2.7049330 -0.2971133 -0.2008355 -0.3498059 -2.3283648 13 S -2.5037606 0.1904360 -0.0788741 -0.1308939 -2.7049330 0.2971133 -0.2008355 0.3498059 -2.3283648 14 S -2.5037606 -0.1904360 -0.0788741 0.1308939 -2.7049330 -0.2971133 -0.2008355 -0.3498059 -2.3283648 15 S -2.5037606 0.1904360 -0.0788741 -0.1308939 -2.7049330 0.2971133 -0.2008355 0.3498059 -2.3283648 16 S -2.0223565 0.3328651 1.0026191 0.2503502 -2.4379760 -0.0401356 0.3531431 -0.4172103 -2.6740553 17 As 1.5635104 -0.0315708 -1.1859526 -0.4950830 3.7645405 0.1743458 -0.9320303 0.1106011 2.1631244 18 As 1.9608625 -0.4718763 0.3729738 -0.7318810 3.0241706 -0.6818603 0.3667431 0.1177202 1.9170874 19 As 1.9608625 0.4718763 0.3729738 0.7318810 3.0241706 0.6818603 0.3667431 -0.1177202 1.9170874 20 As 1.9608625 -0.4718763 0.3729738 -0.7318810 3.0241706 -0.6818603 0.3667431 0.1177202 1.9170874 21 As 1.9608625 0.4718763 0.3729738 0.7318810 3.0241706 0.6818603 0.3667431 -0.1177202 1.9170874 22 As 1.5635104 -0.0315708 -1.1859526 -0.4950830 3.7645405 0.1743458 -0.9320303 0.1106011 2.1631244 23 As 1.5635104 0.0315708 -1.1859526 0.4950830 3.7645405 -0.1743458 -0.9320303 -0.1106011 2.1631244 24 As 1.5635104 0.0315708 -1.1859526 0.4950830 3.7645405 -0.1743458 -0.9320303 -0.1106011 2.1631244 25 Tl 2.7684643 0.1518473 0.4428168 0.1830415 1.9417696 0.0466209 0.1363922 -0.1190375 1.8924603 26 Tl 2.7684643 -0.1518473 0.4428168 -0.1830415 1.9417696 -0.0466209 0.1363922 0.1190375 1.8924603 27 Tl 2.7684643 0.1518473 0.4428168 0.1830415 1.9417696 0.0466209 0.1363922 -0.1190375 1.8924603 28 Tl 2.7684643 -0.1518473 0.4428168 -0.1830415 1.9417696 -0.0466209 0.1363922 0.1190375 1.8924603 29 Tl 1.7463313 0.0038103 -0.0290684 -0.2050279 2.3035939 -0.0493718 0.2504992 -0.2223596 2.1056919 30 Tl 1.7463313 -0.0038103 -0.0290684 0.2050279 2.3035939 0.0493718 0.2504992 0.2223596 2.1056919 31 Tl 1.7463313 0.0038103 -0.0290684 -0.2050279 2.3035939 -0.0493718 0.2504992 -0.2223596 2.1056919 32 Tl 1.7463313 -0.0038103 -0.0290684 0.2050279 2.3035939 0.0493718 0.2504992 0.2223596 2.1056919 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (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 ... [ 9 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.45, Number of G-points: 307, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/57) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.500 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 0.858 ( 0.000 0.000 0.000) 0.000 0.919 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.041 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 4.068 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.145 ( 0.000 0.000 0.000) 0.000 4.221 ( 0.000 0.000 0.000) 0.000 4.808 ( 0.000 0.000 0.000) 0.000 4.900 ( 0.000 0.000 0.000) 0.000 4.987 ( 0.000 0.000 0.000) 0.000 5.022 ( 0.000 0.000 0.000) 0.000 5.323 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.374 ( 0.000 0.000 0.000) 0.000 5.543 ( 0.000 0.000 0.000) 0.000 5.654 ( 0.000 0.000 0.000) 0.000 5.709 ( 0.000 0.000 0.000) 0.000 5.835 ( 0.000 0.000 0.000) 0.000 5.841 ( 0.000 0.000 0.000) 0.000 6.048 ( 0.000 0.000 0.000) 0.000 6.068 ( 0.000 0.000 0.000) 0.000 6.120 ( 0.000 0.000 0.000) 0.000 6.238 ( 0.000 0.000 0.000) 0.000 7.643 ( 0.000 0.000 0.000) 0.000 7.644 ( 0.000 0.000 0.000) 0.000 7.954 ( 0.000 0.000 0.000) 0.000 8.228 ( 0.000 0.000 0.000) 0.000 8.531 ( 0.000 0.000 0.000) 0.000 8.535 ( 0.000 0.000 0.000) 0.000 8.574 ( 0.000 0.000 0.000) 0.000 8.671 ( 0.000 0.000 0.000) 0.000 8.889 ( 0.000 0.000 0.000) 0.000 9.081 ( 0.000 0.000 0.000) 0.000 9.099 ( 0.000 0.000 0.000) 0.000 9.191 ( 0.000 0.000 0.000) 0.000 9.279 ( 0.000 0.000 0.000) 0.000 9.382 ( 0.000 0.000 0.000) 0.000 9.452 ( 0.000 0.000 0.000) 0.000 9.465 ( 0.000 0.000 0.000) 0.000 10.867 ( 0.000 0.000 0.000) 0.000 10.868 ( 0.000 0.000 0.000) 0.000 10.924 ( 0.000 0.000 0.000) 0.000 10.980 ( 0.000 0.000 0.000) 0.000 11.429 ( 0.000 0.000 0.000) 0.000 11.473 ( 0.000 0.000 0.000) 0.000 11.475 ( 0.000 0.000 0.000) 0.000 11.655 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/57) ======================= q-point: ( 0.11 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.188 ( 9.034 0.000 3.810) 9.805 0.221 ( 9.562 0.000 8.736) 12.952 0.406 ( 13.866 0.000 3.287) 14.250 0.549 ( 8.960 0.000 2.753) 9.373 0.798 ( 3.844 0.000 1.658) 4.187 0.856 ( 2.381 0.000 -4.269) 4.888 0.950 ( 2.411 0.000 1.553) 2.868 0.956 ( 1.048 0.000 -1.134) 1.544 0.991 ( 3.266 0.000 -1.105) 3.448 1.020 ( 2.785 0.000 -0.488) 2.827 1.025 ( 1.546 0.000 -0.005) 1.546 1.080 ( 1.252 0.000 1.248) 1.767 1.100 ( 0.728 0.000 0.800) 1.081 1.123 ( 0.507 0.000 1.372) 1.462 1.187 ( 4.718 0.000 -0.724) 4.773 1.229 ( 0.986 0.000 0.275) 1.024 1.268 ( 0.458 0.000 1.296) 1.374 1.284 ( 0.005 0.000 -1.125) 1.125 1.307 ( 1.533 0.000 -1.605) 2.220 1.329 ( -1.928 0.000 -0.741) 2.065 1.395 ( 1.302 0.000 1.735) 2.169 1.464 ( -1.994 0.000 -1.463) 2.473 1.470 ( -0.897 0.000 0.270) 0.937 1.518 ( -2.914 0.000 -0.963) 3.069 1.540 ( 0.939 0.000 0.965) 1.346 1.631 ( 0.083 0.000 -1.027) 1.030 1.722 ( 1.224 0.000 0.672) 1.397 1.778 ( -3.704 0.000 9.445) 10.145 1.999 ( 0.075 0.000 -0.776) 0.780 2.039 ( 0.824 0.000 -0.949) 1.257 2.047 ( 1.731 0.000 0.741) 1.883 2.066 ( 0.452 0.000 -5.952) 5.969 2.238 ( 0.951 0.000 2.032) 2.243 2.294 ( 0.306 0.000 -1.165) 1.205 2.305 ( -1.807 0.000 0.791) 1.972 2.409 ( -0.359 0.000 -1.905) 1.938 2.486 ( 0.628 0.000 2.168) 2.257 2.561 ( -0.836 0.000 -0.412) 0.932 2.585 ( 0.208 0.000 1.774) 1.786 2.596 ( -0.009 0.000 2.584) 2.584 2.783 ( 1.565 0.000 -1.673) 2.291 2.792 ( 2.322 0.000 0.728) 2.434 3.247 ( 1.956 0.000 -1.459) 2.440 3.300 ( 3.238 0.000 0.405) 3.263 3.301 ( 0.742 0.000 1.842) 1.986 3.336 ( 1.408 0.000 -1.082) 1.775 3.383 ( 4.526 0.000 -0.009) 4.526 3.436 ( 2.850 0.000 -1.402) 3.177 3.616 ( 1.953 0.000 -0.540) 2.027 3.662 ( 2.977 0.000 -10.099) 10.529 3.707 ( 0.194 0.000 2.133) 2.142 3.948 ( -0.424 0.000 -1.214) 1.286 4.148 ( 2.530 0.000 -0.767) 2.643 4.154 ( 1.179 0.000 -0.453) 1.263 4.212 ( -0.564 0.000 -0.764) 0.950 4.215 ( -1.985 0.000 12.166) 12.327 4.818 ( 0.950 0.000 0.295) 0.995 4.930 ( -1.245 0.000 3.846) 4.042 4.984 ( -0.062 0.000 -0.656) 0.659 5.008 ( -1.107 0.000 -1.379) 1.768 5.309 ( -1.510 0.000 -0.808) 1.712 5.350 ( -2.531 0.000 2.570) 3.606 5.382 ( 0.608 0.000 0.623) 0.871 5.531 ( -0.858 0.000 -1.372) 1.618 5.703 ( -0.695 0.000 -0.103) 0.703 5.722 ( -0.523 0.000 -1.204) 1.312 5.833 ( -0.374 0.000 -0.995) 1.063 5.848 ( 1.099 0.000 0.810) 1.365 6.056 ( 0.505 0.000 0.399) 0.644 6.069 ( -0.146 0.000 0.637) 0.654 6.128 ( 0.404 0.000 1.190) 1.256 6.239 ( 0.175 0.000 -0.466) 0.498 7.649 ( 0.614 0.000 -0.061) 0.617 7.651 ( 0.659 0.000 0.131) 0.672 7.964 ( 0.792 0.000 1.174) 1.417 8.204 ( -2.189 0.000 -0.985) 2.401 8.535 ( 0.201 0.000 0.824) 0.848 8.554 ( 0.254 0.000 -3.695) 3.704 8.583 ( 0.975 0.000 -0.634) 1.163 8.643 ( -2.722 0.000 -0.779) 2.831 8.895 ( -0.569 0.000 3.058) 3.111 9.079 ( -0.346 0.000 0.158) 0.381 9.089 ( -1.226 0.000 0.620) 1.374 9.182 ( -1.187 0.000 0.419) 1.259 9.289 ( 1.067 0.000 -0.031) 1.067 9.384 ( 0.370 0.000 0.080) 0.379 9.453 ( 0.455 0.000 -0.831) 0.947 9.759 ( -1.909 0.000 1.266) 2.291 10.882 ( 1.520 0.000 0.050) 1.521 10.937 ( 1.238 0.000 0.244) 1.261 10.998 ( 1.862 0.000 -0.084) 1.864 11.074 ( 4.498 0.000 -15.011) 15.670 11.423 ( -2.515 0.000 5.110) 5.696 11.455 ( -1.776 0.000 -0.350) 1.810 11.469 ( -0.851 0.000 0.740) 1.127 11.629 ( -2.732 0.000 -0.119) 2.735 ======================= Grid point 2 (3/57) ======================= q-point: ( 0.22 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 8.417 0.000 2.939) 8.916 0.417 ( 6.230 0.000 6.878) 9.280 0.508 ( 5.162 0.000 -2.206) 5.614 0.833 ( 1.789 0.000 -3.264) 3.723 0.869 ( 15.168 0.000 6.568) 16.529 0.924 ( 3.874 0.000 0.317) 3.887 0.989 ( 3.392 0.000 -0.670) 3.457 1.010 ( 2.902 0.000 1.147) 3.120 1.029 ( -2.025 0.000 -0.773) 2.167 1.043 ( 3.029 0.000 -0.390) 3.054 1.066 ( -0.957 0.000 1.391) 1.688 1.087 ( 3.579 0.000 -0.186) 3.584 1.147 ( 1.639 0.000 1.031) 1.937 1.150 ( 1.743 0.000 1.044) 2.032 1.244 ( -0.024 0.000 -0.546) 0.547 1.256 ( -1.006 0.000 -0.868) 1.329 1.280 ( 0.184 0.000 -1.183) 1.197 1.283 ( 2.819 0.000 0.378) 2.844 1.308 ( 2.193 0.000 -0.906) 2.373 1.340 ( 2.337 0.000 -3.079) 3.865 1.411 ( -0.614 0.000 -1.330) 1.465 1.426 ( 0.660 0.000 0.794) 1.033 1.452 ( -0.754 0.000 1.448) 1.633 1.493 ( 0.216 0.000 0.091) 0.234 1.578 ( 2.144 0.000 1.966) 2.909 1.609 ( -1.647 0.000 -1.012) 1.933 1.759 ( 2.572 0.000 0.202) 2.580 1.768 ( -0.135 0.000 1.547) 1.553 2.004 ( 1.013 0.000 -0.640) 1.199 2.034 ( -1.109 0.000 -3.604) 3.771 2.055 ( 1.426 0.000 -1.518) 2.083 2.076 ( 0.383 0.000 1.678) 1.721 2.256 ( 0.208 0.000 0.052) 0.215 2.279 ( -1.210 0.000 0.735) 1.416 2.312 ( 2.215 0.000 0.249) 2.229 2.397 ( 0.480 0.000 -2.526) 2.571 2.513 ( 0.830 0.000 3.150) 3.257 2.546 ( -0.377 0.000 -0.451) 0.588 2.607 ( 1.156 0.000 1.984) 2.296 2.614 ( 1.012 0.000 -0.156) 1.024 2.810 ( 2.500 0.000 -2.504) 3.539 2.851 ( 3.284 0.000 1.464) 3.596 3.276 ( 1.703 0.000 -1.492) 2.265 3.339 ( 1.579 0.000 1.725) 2.339 3.365 ( 2.647 0.000 -0.324) 2.667 3.380 ( 4.918 0.000 0.457) 4.940 3.471 ( 4.625 0.000 -0.581) 4.662 3.495 ( 4.115 0.000 -1.925) 4.543 3.660 ( 3.000 0.000 -0.788) 3.102 3.674 ( 1.634 0.000 -2.471) 2.963 3.731 ( 1.100 0.000 3.404) 3.578 3.926 ( -0.984 0.000 -2.367) 2.563 4.185 ( 2.239 0.000 -0.366) 2.268 4.201 ( 3.320 0.000 -0.946) 3.452 4.201 ( 0.207 0.000 -1.296) 1.313 4.245 ( 0.835 0.000 4.440) 4.517 4.843 ( 1.459 0.000 0.626) 1.588 4.931 ( -0.290 0.000 3.217) 3.230 4.972 ( -1.724 0.000 -2.032) 2.664 4.978 ( -0.123 0.000 -1.091) 1.098 5.281 ( -0.739 0.000 -0.637) 0.975 5.310 ( -2.514 0.000 0.941) 2.684 5.397 ( 0.443 0.000 1.055) 1.144 5.504 ( -1.160 0.000 -1.565) 1.948 5.686 ( -0.998 0.000 -0.092) 1.002 5.704 ( -1.157 0.000 0.701) 1.353 5.823 ( -0.076 0.000 -1.462) 1.464 5.875 ( 1.220 0.000 0.974) 1.561 6.057 ( -0.768 0.000 0.063) 0.771 6.065 ( -0.641 0.000 0.867) 1.078 6.138 ( 0.052 0.000 0.572) 0.575 6.236 ( -0.242 0.000 -0.772) 0.809 7.663 ( 0.922 0.000 -0.055) 0.923 7.667 ( 0.948 0.000 0.198) 0.968 7.990 ( 1.082 0.000 1.706) 2.020 8.150 ( -2.829 0.000 -1.264) 3.099 8.535 ( -1.048 0.000 -1.136) 1.545 8.543 ( -0.375 0.000 1.823) 1.861 8.576 ( -3.324 0.000 -1.659) 3.715 8.598 ( 0.928 0.000 -0.947) 1.326 8.901 ( -0.165 0.000 2.095) 2.102 9.060 ( -2.242 0.000 0.829) 2.390 9.065 ( -1.337 0.000 0.168) 1.348 9.149 ( -2.404 0.000 0.168) 2.410 9.315 ( 1.745 0.000 -0.170) 1.753 9.402 ( 1.563 0.000 0.219) 1.578 9.468 ( 1.538 0.000 -0.591) 1.647 9.724 ( -1.819 0.000 -0.789) 1.983 10.917 ( 2.176 0.000 0.058) 2.176 10.969 ( 1.883 0.000 0.917) 2.094 11.037 ( 2.316 0.000 -0.668) 2.410 11.087 ( 2.187 0.000 -5.971) 6.359 11.395 ( -2.514 0.000 3.192) 4.064 11.411 ( -2.593 0.000 -0.389) 2.622 11.453 ( -1.296 0.000 1.059) 1.673 11.561 ( -4.310 0.000 -0.543) 4.345 ======================= Grid point 3 (4/57) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 1.405 0.000 -0.633) 1.541 0.518 ( 6.682 0.000 2.107) 7.007 0.655 ( 8.015 0.000 3.278) 8.659 0.849 ( 1.445 0.000 -3.153) 3.469 0.959 ( -1.930 0.000 -1.117) 2.231 0.978 ( -0.527 0.000 -0.023) 0.527 1.001 ( 1.554 0.000 0.779) 1.738 1.043 ( -0.323 0.000 0.420) 0.530 1.059 ( 0.088 0.000 1.265) 1.268 1.063 ( 2.171 0.000 -0.074) 2.172 1.120 ( 0.749 0.000 1.357) 1.550 1.136 ( 2.853 0.000 -3.408) 4.444 1.174 ( 0.719 0.000 0.776) 1.058 1.219 ( -0.394 0.000 -0.084) 0.402 1.220 ( -1.472 0.000 -0.881) 1.716 1.247 ( 7.355 0.000 6.401) 9.750 1.276 ( 0.707 0.000 -3.013) 3.095 1.310 ( 0.777 0.000 1.036) 1.295 1.350 ( 0.647 0.000 0.483) 0.807 1.372 ( 2.902 0.000 -2.809) 4.039 1.431 ( -0.188 0.000 2.044) 2.053 1.442 ( 0.978 0.000 -1.107) 1.477 1.475 ( 3.108 0.000 0.469) 3.143 1.501 ( 1.332 0.000 -1.036) 1.687 1.589 ( 0.000 0.000 0.492) 0.492 1.628 ( 1.771 0.000 2.426) 3.003 1.778 ( 0.764 0.000 -1.434) 1.625 1.812 ( 2.785 0.000 0.502) 2.830 1.992 ( -1.697 0.000 -2.161) 2.748 2.028 ( 1.684 0.000 -0.286) 1.708 2.070 ( 0.907 0.000 -1.526) 1.775 2.083 ( -0.292 0.000 1.341) 1.372 2.258 ( 0.417 0.000 -1.048) 1.128 2.267 ( -0.462 0.000 0.063) 0.466 2.363 ( 2.618 0.000 0.779) 2.732 2.412 ( 2.134 0.000 -1.457) 2.584 2.539 ( -0.345 0.000 -0.624) 0.713 2.542 ( 0.665 0.000 2.592) 2.676 2.629 ( 0.857 0.000 -0.796) 1.170 2.639 ( 1.267 0.000 1.075) 1.661 2.848 ( 2.654 0.000 -2.151) 3.416 2.919 ( 3.045 0.000 1.462) 3.378 3.292 ( 0.858 0.000 -1.267) 1.530 3.360 ( 0.271 0.000 1.144) 1.176 3.429 ( 3.671 0.000 -0.142) 3.673 3.470 ( 4.234 0.000 -0.115) 4.235 3.529 ( 1.866 0.000 -0.653) 1.977 3.559 ( 3.619 0.000 -0.789) 3.704 3.697 ( 1.470 0.000 -0.239) 1.490 3.710 ( 2.591 0.000 -0.667) 2.676 3.779 ( 2.061 0.000 3.126) 3.744 3.891 ( -1.431 0.000 -2.534) 2.911 4.206 ( 1.101 0.000 -1.133) 1.580 4.231 ( 2.348 0.000 -0.271) 2.363 4.252 ( 2.544 0.000 -0.863) 2.686 4.281 ( 1.331 0.000 1.380) 1.917 4.874 ( 1.497 0.000 0.654) 1.634 4.931 ( -1.562 0.000 -1.746) 2.343 4.952 ( 0.889 0.000 2.633) 2.779 4.971 ( -0.039 0.000 -0.932) 0.932 5.274 ( -1.637 0.000 0.613) 1.748 5.283 ( 0.851 0.000 0.372) 0.929 5.408 ( 0.192 0.000 1.157) 1.173 5.476 ( -1.159 0.000 -1.029) 1.550 5.668 ( -0.835 0.000 -0.224) 0.864 5.689 ( -0.871 0.000 1.074) 1.383 5.818 ( 0.274 0.000 -1.198) 1.229 5.897 ( 0.675 0.000 0.688) 0.963 6.026 ( -2.329 0.000 -0.604) 2.406 6.055 ( -0.834 0.000 0.675) 1.073 6.133 ( -0.747 0.000 0.043) 0.748 6.223 ( -0.636 0.000 -0.702) 0.947 7.679 ( 0.799 0.000 -0.010) 0.799 7.684 ( 0.772 0.000 0.175) 0.791 8.015 ( 0.801 0.000 1.391) 1.605 8.098 ( -2.078 0.000 -1.040) 2.324 8.497 ( -3.338 0.000 -0.011) 3.338 8.508 ( -1.396 0.000 -0.335) 1.436 8.557 ( 0.260 0.000 0.255) 0.364 8.606 ( 0.465 0.000 -0.805) 0.929 8.908 ( -0.010 0.000 1.433) 1.434 9.021 ( -2.182 0.000 0.593) 2.261 9.036 ( -1.674 0.000 0.111) 1.678 9.105 ( -2.186 0.000 -0.129) 2.189 9.346 ( 1.541 0.000 -0.221) 1.557 9.439 ( 2.010 0.000 0.248) 2.025 9.497 ( 1.597 0.000 -0.064) 1.598 9.691 ( -1.137 0.000 -1.052) 1.549 10.956 ( 1.861 0.000 0.074) 1.863 11.010 ( 1.783 0.000 1.526) 2.347 11.069 ( 1.445 0.000 -1.360) 1.985 11.094 ( 0.840 0.000 -2.682) 2.811 11.367 ( -1.914 0.000 0.047) 1.914 11.367 ( -1.827 0.000 2.132) 2.808 11.434 ( -1.124 0.000 0.850) 1.409 11.477 ( -4.081 0.000 -1.021) 4.207 ======================= Grid point 4 (5/57) ======================= q-point: ( 0.44 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 0.566 0.000 -0.572) 0.805 0.616 ( 2.764 0.000 0.918) 2.913 0.780 ( 3.469 0.000 1.503) 3.781 0.855 ( 0.577 0.000 -1.244) 1.371 0.904 ( -2.084 0.000 -1.027) 2.323 0.986 ( 1.027 0.000 0.212) 1.048 1.023 ( 0.865 0.000 0.565) 1.033 1.034 ( -0.783 0.000 -0.462) 0.909 1.054 ( -0.799 0.000 0.683) 1.051 1.087 ( 0.637 0.000 -0.168) 0.659 1.108 ( -1.218 0.000 -1.017) 1.587 1.152 ( 0.614 0.000 -0.112) 0.624 1.188 ( 0.550 0.000 0.341) 0.647 1.199 ( -0.606 0.000 -0.217) 0.644 1.215 ( 0.028 0.000 0.191) 0.193 1.285 ( 1.130 0.000 -1.338) 1.751 1.320 ( 0.250 0.000 0.721) 0.763 1.344 ( 0.348 0.000 0.238) 0.422 1.360 ( -0.317 0.000 1.089) 1.135 1.401 ( 1.046 0.000 -0.566) 1.189 1.421 ( -0.906 0.000 -0.929) 1.297 1.462 ( 2.041 0.000 1.685) 2.646 1.533 ( 1.459 0.000 -0.688) 1.613 1.561 ( 5.062 0.000 1.575) 5.302 1.598 ( 0.230 0.000 0.492) 0.543 1.641 ( -1.997 0.000 0.960) 2.216 1.777 ( 0.203 0.000 -1.824) 1.836 1.855 ( 1.311 0.000 0.502) 1.403 1.963 ( -0.611 0.000 -0.682) 0.916 2.053 ( 0.853 0.000 -0.151) 0.866 2.074 ( 0.146 0.000 -0.698) 0.713 2.082 ( -0.169 0.000 0.482) 0.511 2.260 ( -0.163 0.000 -0.129) 0.208 2.261 ( 0.252 0.000 -0.460) 0.525 2.404 ( 1.225 0.000 0.278) 1.256 2.448 ( 1.629 0.000 -0.242) 1.647 2.526 ( -0.616 0.000 -0.379) 0.723 2.558 ( 0.178 0.000 0.998) 1.014 2.637 ( 0.342 0.000 -0.418) 0.540 2.659 ( 0.541 0.000 0.279) 0.608 2.878 ( 1.187 0.000 -0.837) 1.453 2.966 ( 1.308 0.000 0.584) 1.432 3.297 ( 0.230 0.000 -0.515) 0.564 3.365 ( -0.027 0.000 0.422) 0.423 3.481 ( 1.730 0.000 -0.111) 1.734 3.519 ( 1.268 0.000 -0.371) 1.321 3.542 ( 0.098 0.000 -0.239) 0.258 3.616 ( 2.076 0.000 0.389) 2.112 3.719 ( 0.725 0.000 -0.032) 0.725 3.742 ( 1.014 0.000 -0.234) 1.040 3.820 ( 0.962 0.000 1.195) 1.534 3.856 ( -1.033 0.000 -1.238) 1.612 4.222 ( 0.753 0.000 -0.462) 0.884 4.261 ( 0.924 0.000 -0.104) 0.930 4.282 ( 1.059 0.000 -0.560) 1.198 4.302 ( 0.463 0.000 0.418) 0.624 4.895 ( 0.356 0.000 -0.444) 0.569 4.907 ( -0.275 0.000 0.044) 0.279 4.963 ( -0.004 0.000 -0.354) 0.354 4.983 ( 0.720 0.000 1.083) 1.301 5.257 ( -0.520 0.000 0.264) 0.583 5.303 ( 0.690 0.000 0.364) 0.781 5.416 ( 0.203 0.000 0.723) 0.751 5.455 ( -0.577 0.000 -0.358) 0.679 5.654 ( -0.413 0.000 -0.251) 0.483 5.682 ( -0.296 0.000 0.479) 0.563 5.821 ( 0.384 0.000 -0.389) 0.547 5.907 ( 0.155 0.000 0.236) 0.282 5.981 ( -1.612 0.000 -0.504) 1.689 6.045 ( -0.362 0.000 0.261) 0.446 6.119 ( -0.525 0.000 -0.090) 0.533 6.211 ( -0.349 0.000 -0.278) 0.446 7.690 ( 0.315 0.000 0.006) 0.315 7.695 ( 0.287 0.000 0.070) 0.296 8.030 ( 0.271 0.000 0.517) 0.584 8.068 ( -0.731 0.000 -0.396) 0.831 8.453 ( -1.265 0.000 -0.077) 1.268 8.486 ( -0.653 0.000 -0.071) 0.656 8.562 ( 0.087 0.000 0.198) 0.216 8.609 ( 0.121 0.000 -0.313) 0.336 8.913 ( 0.022 0.000 0.526) 0.527 8.993 ( -0.874 0.000 0.210) 0.899 9.013 ( -0.742 0.000 0.035) 0.743 9.075 ( -0.843 0.000 -0.092) 0.848 9.365 ( 0.594 0.000 -0.100) 0.603 9.468 ( 0.897 0.000 0.108) 0.904 9.519 ( 0.632 0.000 0.049) 0.634 9.674 ( -0.356 0.000 -0.444) 0.569 10.982 ( 0.768 0.000 0.055) 0.770 11.045 ( 1.063 0.000 1.524) 1.858 11.075 ( 0.081 0.000 -1.502) 1.504 11.094 ( 0.094 0.000 -0.803) 0.809 11.347 ( -0.353 0.000 0.396) 0.530 11.351 ( -0.626 0.000 0.776) 0.997 11.413 ( -1.953 0.000 -0.788) 2.106 11.422 ( -0.440 0.000 0.310) 0.538 ======================= Grid point 9 (6/57) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.218 ( 0.000 10.960 0.000) 10.960 0.264 ( 0.000 12.544 0.000) 12.544 0.632 ( 0.000 6.832 0.000) 6.832 0.704 ( 0.000 5.499 0.000) 5.499 0.796 ( 0.000 17.993 0.000) 17.993 0.835 ( 0.000 -1.958 0.000) 1.958 0.872 ( 0.000 1.603 0.000) 1.603 0.928 ( 0.000 1.033 0.000) 1.033 0.974 ( 0.000 0.461 0.000) 0.461 1.006 ( 0.000 1.394 0.000) 1.394 1.039 ( 0.000 1.044 0.000) 1.044 1.061 ( 0.000 -2.218 0.000) 2.218 1.081 ( 0.000 0.106 0.000) 0.106 1.114 ( 0.000 -0.090 0.000) 0.090 1.128 ( 0.000 0.472 0.000) 0.472 1.204 ( 0.000 -1.331 0.000) 1.331 1.230 ( 0.000 0.061 0.000) 0.061 1.235 ( 0.000 -3.317 0.000) 3.317 1.286 ( 0.000 -0.413 0.000) 0.413 1.320 ( 0.000 -2.476 0.000) 2.476 1.387 ( 0.000 1.098 0.000) 1.098 1.439 ( 0.000 -1.847 0.000) 1.847 1.493 ( 0.000 -2.281 0.000) 2.281 1.547 ( 0.000 2.963 0.000) 2.963 1.582 ( 0.000 -2.329 0.000) 2.329 1.599 ( 0.000 2.440 0.000) 2.440 1.624 ( 0.000 -0.480 0.000) 0.480 1.716 ( 0.000 0.258 0.000) 0.258 1.967 ( 0.000 -1.153 0.000) 1.153 1.998 ( 0.000 -1.877 0.000) 1.877 2.058 ( 0.000 0.959 0.000) 0.959 2.087 ( 0.000 -1.959 0.000) 1.959 2.199 ( 0.000 -0.919 0.000) 0.919 2.284 ( 0.000 -0.005 0.000) 0.005 2.337 ( 0.000 -7.434 0.000) 7.434 2.349 ( 0.000 2.670 0.000) 2.670 2.455 ( 0.000 -6.518 0.000) 6.518 2.495 ( 0.000 4.253 0.000) 4.253 2.552 ( 0.000 -3.211 0.000) 3.211 2.611 ( 0.000 0.508 0.000) 0.508 2.815 ( 0.000 4.022 0.000) 4.022 2.885 ( 0.000 5.799 0.000) 5.799 3.147 ( 0.000 -9.384 0.000) 9.384 3.174 ( 0.000 -4.840 0.000) 4.840 3.276 ( 0.000 0.560 0.000) 0.560 3.312 ( 0.000 -0.198 0.000) 0.198 3.313 ( 0.000 -1.520 0.000) 1.520 3.398 ( 0.000 -2.972 0.000) 2.972 3.591 ( 0.000 8.199 0.000) 8.199 3.654 ( 0.000 3.029 0.000) 3.029 3.708 ( 0.000 -1.119 0.000) 1.119 3.920 ( 0.000 -3.435 0.000) 3.435 4.084 ( 0.000 1.173 0.000) 1.173 4.116 ( 0.000 -0.202 0.000) 0.202 4.245 ( 0.000 3.309 0.000) 3.309 4.257 ( 0.000 2.725 0.000) 2.725 4.957 ( 0.000 4.088 0.000) 4.088 5.053 ( 0.000 2.878 0.000) 2.878 5.060 ( 0.000 3.503 0.000) 3.503 5.212 ( 0.000 0.271 0.000) 0.271 5.371 ( 0.000 3.748 0.000) 3.748 5.411 ( 0.000 3.079 0.000) 3.079 5.470 ( 0.000 -5.436 0.000) 5.436 5.675 ( 0.000 1.601 0.000) 1.601 5.698 ( 0.000 -6.016 0.000) 6.016 5.699 ( 0.000 0.106 0.000) 0.106 5.793 ( 0.000 -2.377 0.000) 2.377 5.823 ( 0.000 -2.838 0.000) 2.838 6.058 ( 0.000 0.821 0.000) 0.821 6.078 ( 0.000 0.483 0.000) 0.483 6.147 ( 0.000 2.155 0.000) 2.155 6.249 ( 0.000 -1.671 0.000) 1.671 7.717 ( 0.000 6.056 0.000) 6.056 7.941 ( 0.000 -1.525 0.000) 1.525 8.242 ( 0.000 1.081 0.000) 1.081 8.313 ( 0.000 -1.842 0.000) 1.842 8.528 ( 0.000 -0.165 0.000) 0.165 8.563 ( 0.000 -0.969 0.000) 0.969 8.689 ( 0.000 1.221 0.000) 1.221 8.774 ( 0.000 -2.330 0.000) 2.330 8.906 ( 0.000 1.508 0.000) 1.508 9.032 ( 0.000 -3.497 0.000) 3.497 9.133 ( 0.000 -0.911 0.000) 0.911 9.172 ( 0.000 -1.587 0.000) 1.587 9.343 ( 0.000 1.775 0.000) 1.775 9.414 ( 0.000 -1.692 0.000) 1.692 9.437 ( 0.000 3.209 0.000) 3.209 9.492 ( 0.000 0.827 0.000) 0.827 10.865 ( 0.000 -0.101 0.000) 0.101 10.866 ( 0.000 -0.170 0.000) 0.170 10.932 ( 0.000 0.295 0.000) 0.295 10.968 ( 0.000 -0.950 0.000) 0.950 11.433 ( 0.000 0.368 0.000) 0.368 11.461 ( 0.000 -0.693 0.000) 0.693 11.505 ( 0.000 1.889 0.000) 1.889 11.626 ( 0.000 -2.420 0.000) 2.420 ======================= Grid point 10 (7/57) ======================= q-point: ( 0.11 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 7.695 9.096 2.218) 12.119 0.452 ( 13.560 7.807 4.407) 16.255 0.691 ( 2.743 14.268 1.357) 14.593 0.765 ( 1.208 12.631 -0.080) 12.689 0.770 ( 7.225 0.598 3.143) 7.902 0.849 ( 1.373 -1.224 -3.041) 3.554 0.890 ( 4.019 1.714 -2.670) 5.121 0.920 ( -0.159 -0.677 -1.928) 2.050 0.998 ( 2.533 1.693 0.921) 3.183 1.032 ( 2.441 1.223 -0.530) 2.781 1.060 ( 0.639 0.483 0.118) 0.809 1.064 ( 0.877 -0.789 0.657) 1.350 1.104 ( 0.000 0.070 1.072) 1.074 1.131 ( 3.372 -0.281 0.117) 3.385 1.144 ( 1.470 -1.173 0.636) 1.986 1.223 ( 0.974 -2.215 -1.397) 2.794 1.232 ( 2.163 -1.126 -0.186) 2.445 1.250 ( 0.347 -1.679 1.500) 2.278 1.307 ( 1.766 -0.857 -0.969) 2.189 1.322 ( 0.164 -0.953 0.535) 1.105 1.387 ( -0.192 0.296 1.768) 1.803 1.434 ( -0.629 -1.638 -0.690) 1.885 1.486 ( -0.912 -1.915 0.561) 2.194 1.515 ( -2.423 2.009 -0.423) 3.176 1.571 ( -1.752 2.209 -0.541) 2.870 1.621 ( -0.335 -0.923 -1.608) 1.884 1.672 ( 5.167 -4.098 3.190) 7.326 1.730 ( 1.297 -0.196 0.530) 1.415 1.954 ( -0.887 -0.699 -0.079) 1.132 1.995 ( -0.070 -1.265 0.415) 1.333 2.059 ( 0.363 -0.177 -0.216) 0.458 2.088 ( 0.342 -1.479 -1.663) 2.251 2.208 ( 0.703 -1.351 0.627) 1.647 2.285 ( -0.071 0.344 0.237) 0.424 2.337 ( -0.175 -7.247 0.629) 7.276 2.344 ( 0.076 3.325 0.072) 3.327 2.448 ( -0.669 -3.766 0.309) 3.837 2.507 ( 1.357 0.533 -0.321) 1.493 2.562 ( 0.976 -1.570 -0.593) 1.941 2.617 ( 0.405 0.049 0.964) 1.047 2.824 ( 1.207 3.541 -1.273) 3.951 2.879 ( 0.226 5.992 0.747) 6.043 3.153 ( 0.159 -9.332 1.061) 9.393 3.189 ( 1.836 -5.873 -0.655) 6.188 3.291 ( 1.531 -0.199 0.878) 1.776 3.339 ( 3.585 0.877 -1.403) 3.948 3.356 ( 3.772 -2.253 -1.108) 4.531 3.441 ( 3.670 -3.594 -1.189) 5.272 3.610 ( 2.134 7.080 -0.386) 7.405 3.676 ( 1.560 2.548 2.476) 3.880 3.730 ( 2.214 -0.253 -0.064) 2.229 3.920 ( 0.199 -2.891 -1.000) 3.065 4.117 ( 2.866 0.431 1.295) 3.174 4.142 ( 2.674 0.014 0.192) 2.681 4.246 ( 0.241 3.164 -1.370) 3.457 4.249 ( -0.451 2.363 -0.023) 2.406 4.959 ( -0.030 3.993 1.108) 4.143 5.019 ( -2.130 2.187 -0.511) 3.095 5.076 ( 0.727 4.160 -1.387) 4.445 5.154 ( -6.457 4.191 0.302) 7.704 5.360 ( -2.289 4.806 -1.010) 5.418 5.370 ( -2.000 1.601 0.420) 2.596 5.469 ( -0.253 -3.966 -0.251) 3.982 5.529 ( -7.401 3.863 -0.016) 8.348 5.688 ( -1.012 -0.462 -0.185) 1.128 5.729 ( -0.497 -0.469 1.077) 1.275 5.789 ( -0.090 -2.468 -0.820) 2.602 5.829 ( 0.663 -2.722 0.406) 2.831 6.066 ( 0.422 0.665 0.369) 0.870 6.075 ( -0.212 0.500 -0.172) 0.570 6.151 ( 0.362 1.906 0.034) 1.940 6.236 ( -0.631 -0.911 -0.678) 1.299 7.711 ( -0.578 6.133 0.386) 6.172 7.944 ( -0.291 -0.977 1.084) 1.488 8.079 ( -15.871 13.181 -2.756) 20.813 8.211 ( -2.769 0.401 -1.000) 2.971 8.535 ( 0.721 0.046 -0.973) 1.212 8.571 ( 0.640 -0.878 -0.429) 1.168 8.594 ( -4.584 2.959 -3.119) 6.284 8.652 ( -3.561 0.403 -0.632) 3.639 8.911 ( -0.481 1.363 2.626) 2.998 9.024 ( -0.654 -3.260 0.956) 3.459 9.106 ( -1.348 0.508 0.014) 1.441 9.170 ( -1.163 -1.281 0.148) 1.737 9.333 ( 0.596 3.037 0.098) 3.097 9.412 ( 0.461 1.093 0.103) 1.191 9.454 ( 0.731 1.035 -0.365) 1.318 9.632 ( 4.598 -6.943 1.096) 8.399 10.882 ( 1.738 0.103 -0.196) 1.752 10.926 ( 2.660 -1.506 -1.091) 3.245 10.974 ( 4.830 -2.232 -2.476) 5.868 10.990 ( 2.806 -1.251 -0.738) 3.160 11.424 ( -1.605 0.299 2.129) 2.683 11.451 ( -1.315 -0.555 0.615) 1.554 11.487 ( -1.605 1.709 -0.274) 2.361 11.602 ( -2.518 -2.294 -0.247) 3.416 ======================= Grid point 11 (8/57) ======================= q-point: ( 0.22 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 8.565 5.600 3.921) 10.958 0.643 ( 6.408 12.395 0.524) 13.963 0.720 ( 1.113 12.905 0.586) 12.966 0.834 ( 3.371 0.266 0.898) 3.498 0.866 ( 2.282 -2.518 -2.404) 4.163 0.934 ( 3.055 0.240 -1.747) 3.527 0.977 ( 7.175 -1.613 0.492) 7.370 0.992 ( 9.041 6.294 2.615) 11.322 1.039 ( -2.305 0.960 -0.888) 2.650 1.050 ( 2.669 1.298 2.113) 3.644 1.066 ( 1.620 -0.596 -0.974) 1.982 1.094 ( 1.089 -0.050 -0.209) 1.110 1.114 ( 0.904 0.128 1.560) 1.807 1.162 ( 1.093 -0.587 0.652) 1.401 1.198 ( 1.872 -2.744 0.122) 3.324 1.242 ( 0.714 -2.411 0.053) 2.515 1.264 ( 1.181 -1.357 -0.130) 1.804 1.289 ( 3.263 1.432 -0.304) 3.577 1.317 ( 1.579 0.937 -1.076) 2.128 1.354 ( 2.066 -0.136 -0.787) 2.215 1.402 ( 1.108 -1.749 0.662) 2.174 1.405 ( -1.052 -0.281 -1.296) 1.692 1.460 ( -1.027 0.455 1.563) 1.925 1.495 ( -0.124 -0.288 0.441) 0.541 1.561 ( 0.559 0.507 0.027) 0.756 1.590 ( -1.449 -1.478 -1.686) 2.670 1.744 ( 1.888 -2.232 0.451) 2.958 1.769 ( 2.426 -0.695 0.778) 2.641 1.948 ( 0.257 -0.846 -0.135) 0.895 2.004 ( 0.674 -1.587 0.210) 1.736 2.070 ( 0.757 -0.168 0.223) 0.807 2.082 ( -0.029 -0.854 -1.625) 1.836 2.225 ( 0.952 -1.695 -0.635) 2.045 2.289 ( 0.446 1.224 1.414) 1.922 2.339 ( 0.646 -6.347 0.104) 6.381 2.368 ( 2.184 4.035 0.118) 4.590 2.448 ( 0.494 -2.482 0.831) 2.664 2.527 ( 0.935 -0.281 -1.232) 1.572 2.583 ( 1.769 -1.441 -0.172) 2.288 2.630 ( 0.300 -0.402 1.247) 1.344 2.848 ( 2.227 2.931 -2.218) 4.297 2.909 ( 2.246 4.876 1.465) 5.565 3.161 ( 0.084 -9.235 1.046) 9.295 3.231 ( 2.848 -7.614 -0.480) 8.143 3.341 ( 3.456 -0.356 0.256) 3.483 3.405 ( 3.851 0.499 -1.054) 4.024 3.425 ( 4.001 -2.385 -1.169) 4.803 3.493 ( 2.536 -2.059 -0.988) 3.413 3.665 ( 3.960 5.094 -0.660) 6.485 3.730 ( 2.734 2.556 3.039) 4.821 3.777 ( 2.483 1.553 0.304) 2.944 3.916 ( -0.011 -1.533 -1.845) 2.398 4.182 ( 3.361 0.600 0.083) 3.415 4.206 ( 3.712 0.462 -0.279) 3.751 4.235 ( 0.131 2.791 -1.332) 3.095 4.258 ( 1.031 1.156 0.570) 1.651 4.965 ( -0.788 2.879 2.410) 3.836 4.979 ( -1.616 1.664 -0.457) 2.364 5.034 ( -4.565 7.951 0.109) 9.169 5.073 ( -0.257 5.225 -1.755) 5.518 5.314 ( -1.000 2.879 -0.714) 3.130 5.351 ( -1.222 3.357 0.500) 3.607 5.451 ( -1.978 1.733 -0.560) 2.689 5.459 ( -0.691 -2.293 0.061) 2.396 5.664 ( -1.278 -0.785 -0.233) 1.518 5.715 ( -1.373 0.074 2.091) 2.503 5.782 ( -0.042 -2.247 -1.643) 2.784 5.847 ( 0.814 -2.671 0.765) 2.895 6.063 ( -1.004 0.323 0.360) 1.115 6.068 ( -0.673 0.202 -0.043) 0.704 6.154 ( -0.170 1.360 -0.126) 1.377 6.223 ( -0.532 -1.075 -0.872) 1.483 7.713 ( 0.604 5.961 1.308) 6.132 7.861 ( -5.172 11.503 -1.790) 12.739 7.978 ( 0.615 -1.450 1.254) 2.013 8.147 ( -3.188 -0.749 -1.533) 3.616 8.538 ( -1.366 0.383 -0.694) 1.579 8.541 ( -0.560 0.023 1.260) 1.379 8.574 ( -2.968 -0.394 -1.515) 3.356 8.589 ( 0.270 -0.733 -1.201) 1.432 8.914 ( -0.323 1.180 2.064) 2.400 9.012 ( -1.250 -2.859 1.295) 3.379 9.074 ( -2.119 0.304 -0.145) 2.145 9.135 ( -2.466 -1.330 -0.086) 2.803 9.354 ( 1.418 2.818 -0.059) 3.155 9.433 ( 1.579 1.106 0.416) 1.973 9.471 ( 1.377 1.451 -0.620) 2.094 9.662 ( -0.055 -4.714 -0.543) 4.745 10.920 ( 2.293 0.324 -0.197) 2.324 10.964 ( 2.053 -0.683 0.196) 2.173 11.025 ( 2.522 -0.839 -0.803) 2.777 11.051 ( 3.328 -2.068 -2.565) 4.683 11.396 ( -2.538 0.270 2.089) 3.298 11.419 ( -2.121 0.173 0.270) 2.145 11.454 ( -1.842 0.601 0.549) 2.014 11.538 ( -3.874 -1.840 -0.618) 4.333 ======================= Grid point 12 (9/57) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 6.950 3.143 3.223) 8.281 0.716 ( 1.568 11.494 -1.985) 11.769 0.754 ( 2.875 9.882 1.261) 10.369 0.885 ( 2.414 3.933 -2.710) 5.351 0.906 ( 1.976 -3.122 1.819) 4.118 0.971 ( -0.341 0.047 -1.098) 1.151 0.999 ( 0.506 0.639 0.479) 0.946 1.030 ( 0.784 0.362 -0.990) 1.313 1.053 ( -0.246 0.942 1.404) 1.709 1.077 ( 0.377 -0.505 -0.014) 0.630 1.098 ( 0.988 -1.439 0.106) 1.749 1.134 ( 0.173 -0.166 -0.704) 0.744 1.164 ( 2.030 -0.210 -0.656) 2.144 1.201 ( -0.946 -1.573 -0.266) 1.854 1.227 ( 3.235 -1.211 1.174) 3.648 1.265 ( 1.365 -0.931 -0.726) 1.805 1.282 ( 2.634 2.288 2.029) 4.037 1.320 ( 0.899 1.937 -0.224) 2.148 1.354 ( 0.616 1.224 1.610) 2.114 1.382 ( 3.774 1.014 -1.892) 4.341 1.411 ( 1.116 -2.153 0.402) 2.458 1.447 ( 2.821 -0.584 -0.368) 2.904 1.460 ( -0.627 0.388 0.137) 0.750 1.503 ( 0.932 -1.231 0.298) 1.572 1.555 ( 0.903 -0.727 0.017) 1.160 1.617 ( 3.153 -0.688 1.520) 3.567 1.762 ( 0.233 -1.321 -1.015) 1.682 1.811 ( 1.518 -0.888 0.446) 1.814 1.955 ( 0.463 -0.222 -0.016) 0.513 2.014 ( 0.465 -2.014 -0.514) 2.130 2.075 ( 0.236 -0.089 -1.266) 1.291 2.087 ( 0.722 0.366 0.681) 1.058 2.239 ( 1.234 -0.544 -1.155) 1.776 2.311 ( 0.939 2.100 1.137) 2.566 2.367 ( 2.272 -5.263 -0.147) 5.734 2.413 ( 2.385 4.079 -0.086) 4.726 2.468 ( 1.025 -1.529 1.114) 2.152 2.529 ( 0.095 -0.792 -1.331) 1.552 2.619 ( 1.766 -1.976 0.237) 2.661 2.638 ( 0.067 -0.822 0.620) 1.032 2.877 ( 1.845 2.235 -1.970) 3.504 2.965 ( 2.711 4.071 1.289) 5.058 3.165 ( -0.033 -9.533 0.451) 9.544 3.278 ( 2.161 -7.460 -0.287) 7.772 3.411 ( 3.773 -0.649 0.032) 3.829 3.464 ( 2.857 -1.440 -0.953) 3.339 3.480 ( 2.307 -0.750 -0.147) 2.431 3.527 ( 1.492 -1.666 -0.581) 2.311 3.737 ( 3.931 4.188 -0.763) 5.794 3.797 ( 2.793 2.862 2.357) 4.642 3.818 ( 1.671 2.698 0.784) 3.269 3.902 ( -0.473 0.098 -2.009) 2.066 4.220 ( 1.025 1.064 -1.830) 2.352 4.234 ( 1.583 0.809 -1.853) 2.568 4.278 ( 2.957 1.726 0.357) 3.443 4.294 ( 2.096 0.985 1.490) 2.754 4.943 ( -1.166 1.681 0.614) 2.136 4.956 ( -1.299 2.771 1.959) 3.634 5.011 ( 0.669 5.805 -0.310) 5.851 5.058 ( -0.384 5.522 -1.385) 5.706 5.313 ( 0.571 2.928 -0.146) 2.986 5.336 ( -0.212 3.919 0.668) 3.981 5.423 ( -1.115 -0.848 -0.836) 1.631 5.450 ( -0.524 -0.335 0.997) 1.175 5.641 ( -1.114 -1.084 -0.428) 1.612 5.706 ( -0.701 0.478 2.265) 2.419 5.774 ( 0.079 -2.646 -1.704) 3.149 5.862 ( 0.399 -2.935 0.628) 3.028 6.032 ( -2.297 0.374 -0.507) 2.382 6.049 ( -1.195 -0.468 0.271) 1.311 6.143 ( -0.851 0.946 -0.334) 1.315 6.207 ( -0.739 -1.319 -0.736) 1.682 7.740 ( 1.252 5.719 1.287) 5.994 7.795 ( -1.803 8.439 -1.328) 8.731 8.001 ( 0.893 -2.018 1.294) 2.558 8.090 ( -2.068 -1.410 -1.203) 2.777 8.491 ( -3.062 -0.054 0.442) 3.094 8.524 ( -1.111 1.156 -0.806) 1.794 8.546 ( -0.222 -1.071 0.634) 1.264 8.592 ( 0.281 -1.211 -1.241) 1.756 8.918 ( -0.219 0.862 1.444) 1.696 8.991 ( -1.515 -2.110 0.992) 2.780 9.034 ( -1.932 0.039 -0.179) 1.941 9.089 ( -2.162 -1.378 -0.280) 2.579 9.379 ( 1.292 2.569 -0.148) 2.879 9.468 ( 1.790 0.845 0.718) 2.106 9.494 ( 1.294 1.122 -0.629) 1.825 9.651 ( -0.447 -3.256 -0.825) 3.388 10.958 ( 1.828 0.273 -0.114) 1.851 11.000 ( 1.606 -0.963 0.464) 1.929 11.060 ( 1.608 -0.268 -0.877) 1.851 11.086 ( 1.633 -0.724 -1.106) 2.101 11.354 ( -2.421 0.061 0.724) 2.528 11.387 ( -1.466 0.331 0.708) 1.661 11.424 ( -1.864 -0.289 0.684) 2.007 11.467 ( -3.104 -0.872 -0.693) 3.298 ======================= Grid point 13 (10/57) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -0.081 11.354 -0.779) 11.381 0.776 ( 2.780 0.020 1.014) 2.959 0.815 ( 2.833 5.849 0.841) 6.553 0.873 ( -2.081 2.146 -1.240) 3.236 0.925 ( -0.428 3.948 0.161) 3.974 0.984 ( 2.713 1.489 -0.128) 3.097 1.026 ( -0.098 1.295 0.367) 1.349 1.038 ( 0.980 -0.185 -0.268) 1.033 1.049 ( -0.240 0.744 0.656) 1.020 1.087 ( 0.821 -0.291 -0.043) 0.872 1.112 ( -1.191 0.192 0.127) 1.213 1.124 ( 0.879 -1.815 -0.651) 2.120 1.172 ( -0.455 -0.514 -0.041) 0.688 1.178 ( -0.696 -0.982 -0.900) 1.503 1.253 ( 0.649 0.948 0.008) 1.149 1.279 ( 0.627 -1.193 -0.368) 1.397 1.294 ( -1.037 -1.437 0.475) 1.835 1.336 ( 0.603 1.837 -0.217) 1.946 1.377 ( 0.408 -0.804 1.986) 2.181 1.411 ( -1.059 0.825 -1.423) 1.956 1.431 ( 0.801 1.299 -0.684) 1.672 1.473 ( 2.591 -1.355 0.832) 3.040 1.495 ( 1.694 -0.866 -0.470) 1.960 1.513 ( -0.225 -2.791 0.396) 2.828 1.612 ( 3.480 2.206 1.974) 4.569 1.676 ( 1.450 1.365 1.685) 2.608 1.739 ( -1.376 -1.972 -2.604) 3.545 1.828 ( 0.304 -2.126 0.551) 2.217 1.963 ( 0.329 0.583 0.013) 0.670 2.013 ( -0.132 -2.452 -0.650) 2.540 2.082 ( 0.811 -0.034 -0.601) 1.010 2.097 ( -0.064 1.472 0.583) 1.585 2.255 ( 0.672 0.245 -0.516) 0.882 2.327 ( 0.363 3.810 0.301) 3.839 2.407 ( 1.614 -6.096 0.137) 6.308 2.443 ( 0.791 3.426 -0.433) 3.543 2.490 ( 0.756 1.406 0.732) 1.756 2.521 ( -0.431 -2.376 -0.536) 2.474 2.635 ( -0.065 -1.790 0.505) 1.861 2.648 ( 0.733 -1.760 -0.257) 1.924 2.894 ( 0.715 1.673 -0.740) 1.964 3.007 ( 1.202 3.650 0.441) 3.868 3.165 ( -0.044 -9.652 0.073) 9.653 3.303 ( 0.691 -6.373 -0.119) 6.412 3.469 ( 2.238 -0.908 -0.031) 2.415 3.490 ( 0.244 -1.944 -0.287) 1.980 3.514 ( 1.214 -0.278 0.074) 1.247 3.541 ( 0.265 -2.469 -0.147) 2.488 3.790 ( 1.859 4.041 -0.474) 4.473 3.841 ( 1.051 4.342 0.325) 4.479 3.844 ( 0.537 1.835 1.166) 2.240 3.884 ( -0.418 1.216 -1.017) 1.639 4.226 ( 0.376 0.656 -0.697) 1.028 4.249 ( 0.667 -0.355 -0.861) 1.146 4.317 ( 1.088 2.115 -0.014) 2.379 4.331 ( 1.019 1.748 0.579) 2.105 4.936 ( -0.069 2.621 0.428) 2.656 4.953 ( -0.123 2.715 0.635) 2.791 5.018 ( 0.227 3.240 -0.233) 3.257 5.051 ( -0.036 5.839 -0.312) 5.847 5.314 ( -0.122 4.276 -0.012) 4.278 5.356 ( 1.193 3.468 0.406) 3.690 5.400 ( -0.921 -1.131 -0.214) 1.474 5.449 ( -0.016 -0.321 0.672) 0.744 5.621 ( -0.608 -1.464 -0.421) 1.640 5.708 ( -0.099 1.845 1.162) 2.182 5.770 ( 0.181 -4.105 -0.831) 4.192 5.868 ( 0.071 -3.147 0.244) 3.157 5.989 ( -1.510 0.677 -0.483) 1.724 6.033 ( -0.556 -0.961 0.162) 1.122 6.127 ( -0.525 0.810 -0.201) 0.986 6.193 ( -0.389 -1.465 -0.292) 1.543 7.756 ( 0.074 5.480 -0.140) 5.483 7.777 ( 0.025 7.267 0.175) 7.270 8.016 ( 0.284 -2.026 0.333) 2.073 8.063 ( -0.586 -1.426 -0.265) 1.564 8.452 ( -1.196 0.422 0.114) 1.273 8.506 ( -0.457 1.543 -0.277) 1.633 8.546 ( -0.109 -1.638 0.349) 1.678 8.590 ( 0.016 -1.512 -0.491) 1.590 8.920 ( -0.082 0.601 0.524) 0.801 8.973 ( -0.670 -1.536 0.344) 1.711 9.008 ( -0.744 -0.064 -0.057) 0.748 9.060 ( -0.809 -1.345 -0.135) 1.575 9.396 ( 0.503 2.387 -0.073) 2.441 9.498 ( 0.900 0.107 0.785) 1.199 9.507 ( 0.365 1.179 -0.711) 1.425 9.643 ( -0.135 -2.549 -0.341) 2.576 10.982 ( 0.717 0.116 -0.020) 0.726 11.023 ( 0.590 -1.549 0.189) 1.669 11.077 ( 0.517 0.439 -0.254) 0.724 11.102 ( 0.466 0.102 -0.368) 0.602 11.324 ( -0.897 -0.377 0.254) 1.006 11.373 ( -0.366 -0.975 0.228) 1.066 11.392 ( -1.385 0.552 0.005) 1.491 11.431 ( -0.775 -0.097 -0.038) 0.782 ======================= Grid point 18 (11/57) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 0.000 -10.551 0.000) 10.551 0.467 ( 0.000 10.551 0.000) 10.551 0.549 ( 0.000 -12.368 0.000) 12.368 0.549 ( 0.000 12.368 0.000) 12.368 0.912 ( 0.000 -0.800 0.000) 0.800 0.912 ( 0.000 0.800 0.000) 0.800 0.992 ( 0.000 -1.595 0.000) 1.595 0.992 ( 0.000 1.595 0.000) 1.595 1.026 ( 0.000 -0.385 0.000) 0.385 1.026 ( 0.000 0.385 0.000) 0.385 1.047 ( 0.000 -0.064 0.000) 0.064 1.047 ( 0.000 0.064 0.000) 0.064 1.124 ( 0.000 -0.919 0.000) 0.919 1.124 ( 0.000 0.919 0.000) 0.919 1.151 ( 0.000 -4.449 0.000) 4.449 1.151 ( 0.000 4.449 0.000) 4.449 1.235 ( 0.000 -1.275 0.000) 1.275 1.235 ( 0.000 1.275 0.000) 1.275 1.277 ( 0.000 -0.409 0.000) 0.409 1.277 ( 0.000 0.409 0.000) 0.409 1.428 ( 0.000 -1.593 0.000) 1.593 1.428 ( 0.000 1.593 0.000) 1.593 1.466 ( 0.000 -5.076 0.000) 5.076 1.466 ( 0.000 5.076 0.000) 5.076 1.604 ( 0.000 -1.667 0.000) 1.667 1.604 ( 0.000 1.667 0.000) 1.667 1.675 ( 0.000 -3.880 0.000) 3.880 1.675 ( 0.000 3.880 0.000) 3.880 1.963 ( 0.000 -0.824 0.000) 0.824 1.963 ( 0.000 0.824 0.000) 0.824 2.059 ( 0.000 -0.041 0.000) 0.041 2.059 ( 0.000 0.041 0.000) 0.041 2.216 ( 0.000 -2.742 0.000) 2.742 2.216 ( 0.000 2.742 0.000) 2.742 2.328 ( 0.000 -4.025 0.000) 4.025 2.328 ( 0.000 4.025 0.000) 4.025 2.445 ( 0.000 -5.440 0.000) 5.440 2.445 ( 0.000 5.440 0.000) 5.440 2.576 ( 0.000 -3.006 0.000) 3.006 2.576 ( 0.000 3.006 0.000) 3.006 2.948 ( 0.000 -7.792 0.000) 7.792 2.948 ( 0.000 7.792 0.000) 7.792 3.036 ( 0.000 -7.055 0.000) 7.055 3.036 ( 0.000 7.055 0.000) 7.055 3.286 ( 0.000 -0.689 0.000) 0.689 3.286 ( 0.000 0.689 0.000) 0.689 3.337 ( 0.000 -2.282 0.000) 2.282 3.337 ( 0.000 2.282 0.000) 2.282 3.678 ( 0.000 -1.553 0.000) 1.553 3.678 ( 0.000 1.553 0.000) 1.553 3.797 ( 0.000 -7.381 0.000) 7.381 3.797 ( 0.000 7.381 0.000) 7.381 4.109 ( 0.000 -0.755 0.000) 0.755 4.109 ( 0.000 0.755 0.000) 0.755 4.293 ( 0.000 -0.269 0.000) 0.269 4.293 ( 0.000 0.269 0.000) 0.269 5.036 ( 0.000 -2.845 0.000) 2.845 5.036 ( 0.000 2.845 0.000) 2.845 5.180 ( 0.000 -5.574 0.000) 5.574 5.180 ( 0.000 5.574 0.000) 5.574 5.403 ( 0.000 -0.302 0.000) 0.302 5.403 ( 0.000 0.302 0.000) 0.302 5.537 ( 0.000 -7.551 0.000) 7.551 5.537 ( 0.000 7.551 0.000) 7.551 5.721 ( 0.000 -3.325 0.000) 3.325 5.721 ( 0.000 3.325 0.000) 3.325 5.750 ( 0.000 -3.336 0.000) 3.336 5.750 ( 0.000 3.336 0.000) 3.336 6.076 ( 0.000 -0.586 0.000) 0.586 6.076 ( 0.000 0.586 0.000) 0.586 6.201 ( 0.000 -2.448 0.000) 2.448 6.201 ( 0.000 2.448 0.000) 2.448 7.863 ( 0.000 -5.661 0.000) 5.661 7.863 ( 0.000 5.661 0.000) 5.661 8.271 ( 0.000 -1.626 0.000) 1.626 8.271 ( 0.000 1.626 0.000) 1.626 8.538 ( 0.000 -0.989 0.000) 0.989 8.538 ( 0.000 0.989 0.000) 0.989 8.722 ( 0.000 -1.931 0.000) 1.931 8.722 ( 0.000 1.931 0.000) 1.931 8.956 ( 0.000 -2.952 0.000) 2.952 8.956 ( 0.000 2.952 0.000) 2.952 9.135 ( 0.000 -1.201 0.000) 1.201 9.135 ( 0.000 1.201 0.000) 1.201 9.382 ( 0.000 -1.469 0.000) 1.469 9.382 ( 0.000 1.469 0.000) 1.469 9.489 ( 0.000 -1.231 0.000) 1.231 9.489 ( 0.000 1.231 0.000) 1.231 10.864 ( 0.000 -0.010 0.000) 0.010 10.864 ( 0.000 0.010 0.000) 0.010 10.945 ( 0.000 -0.922 0.000) 0.922 10.945 ( 0.000 0.922 0.000) 0.922 11.445 ( 0.000 -0.675 0.000) 0.675 11.445 ( 0.000 0.675 0.000) 0.675 11.561 ( 0.000 -3.037 0.000) 3.037 11.561 ( 0.000 3.037 0.000) 3.037 ======================= Grid point 20 (12/57) ======================= q-point: ( 0.11 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 5.236 -11.339 -0.807) 12.516 0.578 ( 5.236 11.339 -0.807) 12.516 0.633 ( 11.213 -7.980 4.384) 14.444 0.633 ( 11.213 7.980 4.384) 14.444 0.884 ( -0.562 -1.344 -4.170) 4.417 0.884 ( -0.562 1.344 -4.170) 4.417 0.990 ( -0.331 -4.733 -0.223) 4.750 0.990 ( -0.331 4.733 -0.223) 4.750 1.057 ( 1.731 -2.754 1.155) 3.452 1.057 ( 1.731 2.754 1.155) 3.452 1.065 ( 1.965 -1.153 0.347) 2.305 1.065 ( 1.965 1.153 0.347) 2.305 1.120 ( -0.090 -1.195 -0.039) 1.199 1.120 ( -0.090 1.195 -0.039) 1.199 1.182 ( 3.038 -3.902 0.568) 4.977 1.182 ( 3.038 3.902 0.568) 4.977 1.230 ( -0.510 -1.563 0.176) 1.654 1.230 ( -0.510 1.563 0.176) 1.654 1.293 ( 2.268 -1.384 -0.939) 2.818 1.293 ( 2.268 1.384 -0.939) 2.818 1.431 ( -0.167 -1.558 0.807) 1.763 1.431 ( -0.167 1.558 0.807) 1.763 1.464 ( -0.918 -5.157 0.920) 5.318 1.464 ( -0.918 5.157 0.920) 5.318 1.600 ( -0.771 -0.698 -0.558) 1.180 1.600 ( -0.771 0.698 -0.558) 1.180 1.679 ( 1.522 -3.922 -0.809) 4.284 1.679 ( 1.522 3.922 -0.809) 4.284 1.962 ( -0.217 -1.197 0.974) 1.558 1.962 ( -0.217 1.197 0.974) 1.558 2.061 ( 0.313 -0.737 -0.338) 0.869 2.061 ( 0.313 0.737 -0.338) 0.869 2.215 ( -0.016 -2.678 0.114) 2.681 2.215 ( -0.016 2.678 0.114) 2.681 2.332 ( 0.155 -4.006 0.917) 4.113 2.332 ( 0.155 4.006 0.917) 4.113 2.450 ( 1.095 -5.201 -0.668) 5.357 2.450 ( 1.095 5.201 -0.668) 5.357 2.588 ( 0.879 -2.530 0.068) 2.679 2.588 ( 0.879 2.530 0.068) 2.679 2.948 ( 0.262 -7.608 -0.630) 7.639 2.948 ( 0.262 7.608 -0.630) 7.639 3.036 ( 0.103 -7.162 0.723) 7.199 3.036 ( 0.103 7.162 0.723) 7.199 3.307 ( 2.350 -1.561 -0.476) 2.862 3.307 ( 2.350 1.561 -0.476) 2.862 3.376 ( 3.779 -2.275 -0.767) 4.478 3.376 ( 3.779 2.275 -0.767) 4.478 3.699 ( 1.873 -1.639 1.127) 2.732 3.699 ( 1.873 1.639 1.127) 2.732 3.810 ( 1.423 -6.659 -0.294) 6.816 3.810 ( 1.423 6.659 -0.294) 6.816 4.138 ( 2.814 -0.730 0.600) 2.968 4.138 ( 2.814 0.730 0.600) 2.968 4.286 ( -0.380 -0.206 -1.231) 1.305 4.286 ( -0.380 0.206 -1.231) 1.305 5.031 ( -0.611 -1.971 0.014) 2.063 5.031 ( -0.611 1.971 0.014) 2.063 5.158 ( -2.159 -3.961 0.074) 4.512 5.158 ( -2.159 3.961 0.074) 4.512 5.398 ( -0.460 -1.842 -0.705) 2.026 5.398 ( -0.460 1.842 -0.705) 2.026 5.495 ( -3.330 -5.386 -0.411) 6.346 5.495 ( -3.330 5.386 -0.411) 6.346 5.710 ( -1.483 -1.929 1.109) 2.674 5.710 ( -1.483 1.929 1.109) 2.674 5.763 ( 1.042 -1.677 0.183) 1.983 5.763 ( 1.042 1.677 0.183) 1.983 6.078 ( 0.007 -0.294 -0.047) 0.298 6.078 ( 0.007 0.294 -0.047) 0.298 6.200 ( -0.053 -2.140 -0.605) 2.225 6.200 ( -0.053 2.140 -0.605) 2.225 7.863 ( -0.173 -6.089 0.904) 6.159 7.863 ( -0.173 6.089 0.904) 6.159 8.206 ( -6.046 -1.463 -1.329) 6.361 8.206 ( -6.046 1.463 -1.329) 6.361 8.547 ( 1.000 -1.033 -1.298) 1.937 8.547 ( 1.000 1.033 -1.298) 1.937 8.644 ( -5.501 -1.256 -1.357) 5.803 8.644 ( -5.501 1.256 -1.357) 5.803 8.955 ( -0.500 -2.627 1.714) 3.176 8.955 ( -0.500 2.627 1.714) 3.176 9.130 ( -0.984 -1.797 -0.054) 2.050 9.130 ( -0.984 1.797 -0.054) 2.050 9.392 ( 0.767 -2.019 0.318) 2.183 9.392 ( 0.767 2.019 0.318) 2.183 9.519 ( 2.319 -3.787 0.093) 4.442 9.519 ( 2.319 3.787 0.093) 4.442 10.892 ( 2.693 -0.932 -0.828) 2.967 10.892 ( 2.693 0.932 -0.828) 2.967 10.968 ( 2.412 -0.698 -0.017) 2.511 10.968 ( 2.412 0.698 -0.017) 2.511 11.436 ( -1.301 -0.695 1.033) 1.800 11.436 ( -1.301 0.695 1.033) 1.800 11.540 ( -2.084 -2.882 -0.391) 3.578 11.540 ( -2.084 2.882 -0.391) 3.578 ======================= Grid point 22 (13/57) ======================= q-point: ( 0.22 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 4.721 -8.008 0.506) 9.309 0.668 ( 4.721 8.007 0.506) 9.309 0.842 ( 6.420 -5.147 0.156) 8.230 0.842 ( 6.420 5.147 0.156) 8.230 0.888 ( 3.642 -2.288 -1.214) 4.469 0.888 ( 3.642 2.288 -1.214) 4.469 1.005 ( 2.307 -4.151 0.826) 4.820 1.005 ( 2.307 4.151 0.826) 4.820 1.061 ( -0.842 -1.087 0.397) 1.431 1.061 ( -0.842 1.087 0.397) 1.431 1.088 ( -0.329 -2.409 1.538) 2.877 1.088 ( -0.329 2.409 1.538) 2.877 1.152 ( 2.965 -1.597 -0.382) 3.390 1.152 ( 2.965 1.597 -0.382) 3.390 1.213 ( -0.959 -1.750 -0.438) 2.043 1.213 ( -0.959 1.750 -0.438) 2.043 1.262 ( 4.779 -4.024 0.461) 6.264 1.262 ( 4.779 4.024 0.461) 6.264 1.353 ( 4.135 -1.109 -0.769) 4.350 1.353 ( 4.135 1.109 -0.769) 4.350 1.418 ( -0.642 -1.857 -0.562) 2.044 1.418 ( -0.642 1.857 -0.562) 2.044 1.455 ( -0.300 -2.747 1.629) 3.208 1.455 ( -0.300 2.747 1.629) 3.208 1.569 ( -1.366 -0.395 -1.514) 2.077 1.569 ( -1.366 0.395 -1.514) 2.077 1.727 ( 3.124 -2.363 0.065) 3.918 1.727 ( 3.124 2.363 0.065) 3.918 1.967 ( 0.224 -1.634 1.016) 1.937 1.967 ( 0.224 1.634 1.016) 1.937 2.068 ( 0.613 -0.693 -0.461) 1.033 2.068 ( 0.613 0.693 -0.461) 1.033 2.222 ( 1.026 -2.502 -0.205) 2.712 2.222 ( 1.026 2.502 -0.205) 2.712 2.349 ( 1.210 -4.016 1.560) 4.476 2.349 ( 1.210 4.016 1.560) 4.476 2.482 ( 2.558 -4.807 -0.899) 5.519 2.482 ( 2.558 4.807 -0.899) 5.519 2.598 ( 0.095 -2.288 -0.017) 2.290 2.598 ( 0.095 2.288 -0.017) 2.290 2.955 ( 0.894 -7.238 -0.957) 7.355 2.955 ( 0.894 7.238 -0.957) 7.355 3.055 ( 1.500 -7.399 1.183) 7.641 3.055 ( 1.500 7.399 1.183) 7.641 3.361 ( 3.594 -1.937 -0.865) 4.173 3.361 ( 3.594 1.937 -0.865) 4.173 3.445 ( 3.678 -1.895 -0.689) 4.195 3.445 ( 3.678 1.895 -0.689) 4.195 3.751 ( 2.986 -1.536 1.407) 3.641 3.751 ( 2.986 1.536 1.407) 3.641 3.842 ( 2.033 -4.625 -0.497) 5.076 3.842 ( 2.033 4.625 -0.497) 5.076 4.206 ( 3.858 -0.763 -0.024) 3.932 4.206 ( 3.858 0.763 -0.024) 3.932 4.274 ( 0.117 -0.337 -1.064) 1.123 4.274 ( 0.117 0.337 -1.064) 1.123 5.009 ( -2.050 -0.137 0.705) 2.172 5.009 ( -2.050 0.137 0.705) 2.172 5.122 ( -1.193 -1.749 -0.223) 2.129 5.122 ( -1.193 1.749 -0.223) 2.129 5.379 ( -0.815 -2.842 -1.599) 3.361 5.379 ( -0.815 2.842 -1.599) 3.361 5.447 ( -1.611 -3.526 0.631) 3.927 5.447 ( -1.611 3.526 0.631) 3.927 5.685 ( -1.571 -2.227 0.714) 2.817 5.685 ( -1.571 2.227 0.714) 2.817 5.780 ( 0.498 -2.233 0.596) 2.365 5.780 ( 0.498 2.233 0.596) 2.365 6.069 ( -1.014 -0.121 -0.239) 1.049 6.069 ( -1.014 0.121 -0.239) 1.049 6.191 ( -0.563 -1.711 -0.801) 1.971 6.191 ( -0.563 1.711 -0.801) 1.971 7.872 ( 0.554 -6.721 1.795) 6.979 7.872 ( 0.554 6.721 1.795) 6.979 8.081 ( -5.544 -5.943 -2.436) 8.484 8.081 ( -5.544 5.943 -2.436) 8.484 8.547 ( -1.705 -0.215 0.328) 1.750 8.547 ( -1.705 0.215 0.328) 1.750 8.569 ( -1.094 -0.697 -1.561) 2.030 8.569 ( -1.094 0.697 -1.561) 2.030 8.953 ( -0.738 -2.256 1.855) 3.013 8.953 ( -0.738 2.256 1.855) 3.013 9.096 ( -2.321 -1.730 -0.331) 2.914 9.096 ( -2.321 1.730 -0.331) 2.914 9.412 ( 1.360 -2.084 0.149) 2.493 9.412 ( 1.360 2.084 0.149) 2.493 9.552 ( 1.237 -4.707 -0.347) 4.879 9.552 ( 1.237 4.707 -0.347) 4.879 10.937 ( 2.475 -1.269 -0.670) 2.861 10.937 ( 2.475 1.269 -0.670) 2.861 11.021 ( 3.007 -0.614 -0.229) 3.078 11.021 ( 3.007 0.614 -0.229) 3.078 11.409 ( -2.167 -0.784 1.241) 2.617 11.409 ( -2.167 0.784 1.241) 2.617 11.490 ( -2.895 -2.238 -0.471) 3.690 11.490 ( -2.895 2.238 -0.471) 3.690 ======================= Grid point 24 (14/57) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 3.799 -4.043 -0.194) 5.551 0.749 ( 3.799 4.043 -0.194) 5.551 0.879 ( 0.153 -0.318 -0.313) 0.472 0.879 ( 0.153 0.318 -0.313) 0.472 0.970 ( 3.941 -0.371 -0.695) 4.019 0.970 ( 3.941 0.371 -0.695) 4.019 1.029 ( -0.259 -1.449 0.735) 1.645 1.029 ( -0.259 1.449 0.735) 1.645 1.079 ( 0.679 -0.526 0.959) 1.288 1.079 ( 0.679 0.526 0.959) 1.288 1.092 ( 1.021 -3.469 1.928) 4.098 1.092 ( 1.021 3.469 1.928) 4.098 1.167 ( -0.618 -0.738 -1.411) 1.708 1.167 ( -0.618 0.738 -1.411) 1.708 1.222 ( 2.108 -1.681 -0.155) 2.701 1.222 ( 2.108 1.681 -0.155) 2.701 1.323 ( 0.973 -1.953 -0.008) 2.182 1.323 ( 0.973 1.953 -0.008) 2.182 1.406 ( 1.143 -1.019 -0.607) 1.647 1.406 ( 1.143 1.019 -0.607) 1.647 1.428 ( 1.529 -1.538 -0.340) 2.195 1.428 ( 1.529 1.538 -0.340) 2.195 1.468 ( 1.245 -2.224 -0.500) 2.597 1.468 ( 1.245 2.224 -0.500) 2.597 1.577 ( 3.309 -3.661 1.625) 5.196 1.577 ( 3.309 3.661 1.625) 5.196 1.770 ( 1.115 -2.539 -0.048) 2.774 1.770 ( 1.115 2.539 -0.048) 2.774 1.977 ( 0.479 -1.525 -0.008) 1.599 1.977 ( 0.479 1.525 -0.008) 1.599 2.081 ( 1.039 -1.181 -0.047) 1.574 2.081 ( 1.039 1.181 -0.047) 1.574 2.250 ( 2.040 -2.720 -0.389) 3.422 2.250 ( 2.040 2.720 -0.389) 3.422 2.389 ( 1.987 -4.062 1.507) 4.767 2.389 ( 1.987 4.062 1.507) 4.767 2.523 ( 2.225 -4.143 -1.296) 4.879 2.523 ( 2.225 4.143 -1.296) 4.879 2.592 ( -0.742 -2.295 0.281) 2.428 2.592 ( -0.742 2.295 0.281) 2.428 2.967 ( 0.751 -6.620 -0.719) 6.701 2.967 ( 0.751 6.620 -0.719) 6.701 3.096 ( 2.206 -7.508 0.803) 7.866 3.096 ( 2.206 7.508 0.803) 7.866 3.421 ( 3.202 -1.428 -0.697) 3.575 3.421 ( 3.202 1.428 -0.697) 3.575 3.495 ( 2.011 -1.117 -0.317) 2.322 3.495 ( 2.011 1.117 -0.317) 2.322 3.814 ( 2.952 -1.473 0.996) 3.446 3.814 ( 2.952 1.473 0.996) 3.446 3.873 ( 1.489 -2.295 -0.478) 2.777 3.873 ( 1.489 2.295 -0.478) 2.777 4.242 ( 0.871 -0.493 -2.564) 2.752 4.242 ( 0.871 0.493 -2.564) 2.752 4.306 ( 2.793 -0.362 1.284) 3.096 4.306 ( 2.793 0.362 1.284) 3.096 4.979 ( -1.218 -0.708 1.466) 2.033 4.979 ( -1.218 0.708 1.466) 2.033 5.110 ( -0.219 -1.840 -0.885) 2.054 5.110 ( -0.219 1.840 -0.885) 2.054 5.365 ( 0.278 -1.712 -0.945) 1.975 5.365 ( 0.278 1.712 -0.945) 1.975 5.434 ( -0.659 -2.967 1.155) 3.252 5.434 ( -0.659 2.967 1.155) 3.252 5.663 ( -0.939 -2.915 0.128) 3.065 5.663 ( -0.939 2.915 0.128) 3.065 5.786 ( -0.097 -3.082 0.527) 3.128 5.786 ( -0.097 3.082 0.527) 3.128 6.040 ( -1.826 -0.321 -0.412) 1.899 6.040 ( -1.826 0.321 -0.412) 1.899 6.173 ( -0.950 -1.597 -0.684) 1.980 6.173 ( -0.950 1.597 -0.684) 1.980 7.896 ( 0.971 -6.846 1.563) 7.089 7.896 ( 0.971 6.846 1.563) 7.089 7.994 ( -2.779 -7.421 -1.748) 8.115 7.994 ( -2.779 7.421 -1.748) 8.115 8.510 ( -1.841 -1.674 0.863) 2.633 8.510 ( -1.841 1.674 0.863) 2.633 8.558 ( -0.168 -1.694 -1.359) 2.178 8.558 ( -0.168 1.694 -1.359) 2.178 8.946 ( -0.767 -1.691 1.365) 2.305 8.946 ( -0.767 1.691 1.365) 2.305 9.052 ( -2.054 -1.577 -0.382) 2.617 9.052 ( -2.054 1.577 -0.382) 2.617 9.438 ( 1.234 -2.358 0.097) 2.663 9.438 ( 1.234 2.358 0.097) 2.663 9.566 ( 0.706 -3.963 -0.455) 4.051 9.566 ( 0.706 3.963 -0.455) 4.051 10.973 ( 1.662 -1.123 -0.400) 2.046 10.973 ( 1.662 1.123 -0.400) 2.046 11.067 ( 1.983 -0.778 -0.066) 2.131 11.067 ( 1.983 0.778 -0.066) 2.131 11.370 ( -2.334 -1.200 0.441) 2.662 11.370 ( -2.334 1.200 0.441) 2.662 11.441 ( -2.037 -1.302 0.014) 2.417 11.441 ( -2.037 1.302 0.014) 2.417 ======================= Grid point 26 (15/57) ======================= q-point: ( 0.44 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 1.448 -1.404 -0.639) 2.116 0.796 ( 1.448 1.404 -0.639) 2.116 0.869 ( -0.726 -1.143 0.478) 1.435 0.869 ( -0.726 1.143 0.478) 1.435 1.013 ( 1.029 -2.015 -0.202) 2.272 1.013 ( 1.029 2.015 -0.202) 2.272 1.053 ( 2.240 -1.586 -0.033) 2.745 1.053 ( 2.240 1.586 -0.033) 2.745 1.077 ( -0.454 -1.634 0.571) 1.789 1.077 ( -0.454 1.634 0.571) 1.789 1.103 ( -1.027 -2.142 0.475) 2.423 1.103 ( -1.027 2.142 0.475) 2.423 1.165 ( 0.756 -0.227 -0.512) 0.941 1.165 ( 0.756 0.227 -0.512) 0.941 1.246 ( 0.392 -1.214 -0.121) 1.281 1.246 ( 0.392 1.214 -0.121) 1.281 1.331 ( 0.194 -2.533 1.250) 2.832 1.331 ( 0.194 2.533 1.250) 2.832 1.385 ( -1.056 -2.251 -1.501) 2.905 1.385 ( -1.056 2.251 -1.501) 2.905 1.456 ( 0.741 -0.566 -0.830) 1.249 1.456 ( 0.741 0.566 -0.830) 1.249 1.488 ( 0.989 -0.735 0.189) 1.247 1.488 ( 0.989 0.735 0.189) 1.247 1.673 ( 4.395 -3.082 2.479) 5.913 1.673 ( 4.395 3.082 2.479) 5.913 1.760 ( -1.772 -3.734 -1.018) 4.256 1.760 ( -1.772 3.734 -1.018) 4.256 1.981 ( 0.109 -0.862 -0.385) 0.950 1.981 ( 0.109 0.862 -0.385) 0.950 2.101 ( 0.736 -1.358 0.137) 1.551 2.101 ( 0.736 1.358 0.137) 1.551 2.283 ( 1.200 -3.393 -0.152) 3.602 2.283 ( 1.200 3.393 -0.152) 3.602 2.422 ( 0.861 -4.354 0.607) 4.480 2.422 ( 0.861 4.354 0.607) 4.480 2.546 ( 0.893 -4.313 -1.098) 4.539 2.546 ( 0.893 4.313 -1.098) 4.539 2.580 ( -0.568 -3.370 0.614) 3.472 2.580 ( -0.568 3.370 0.614) 3.472 2.974 ( 0.287 -6.114 -0.254) 6.126 2.974 ( 0.287 6.114 -0.254) 6.126 3.131 ( 1.006 -7.377 0.228) 7.449 3.131 ( 1.006 7.377 0.228) 7.449 3.463 ( 1.404 -0.551 -0.246) 1.529 3.463 ( 1.404 0.551 -0.246) 1.529 3.516 ( 0.446 -0.444 -0.049) 0.631 3.516 ( 0.446 0.444 -0.049) 0.631 3.858 ( 1.295 -1.496 0.269) 1.997 3.858 ( 1.295 1.496 0.269) 1.997 3.889 ( 0.462 -0.524 -0.144) 0.713 3.889 ( 0.462 0.524 -0.144) 0.713 4.242 ( 0.267 -0.515 -1.029) 1.181 4.242 ( 0.267 0.515 -1.029) 1.181 4.350 ( 1.188 -0.390 0.391) 1.310 4.350 ( 1.188 0.390 0.391) 1.310 4.980 ( 0.212 -0.625 1.114) 1.295 4.980 ( 0.212 0.625 1.114) 1.295 5.097 ( -0.508 -2.251 -0.932) 2.488 5.097 ( -0.508 2.251 -0.932) 2.488 5.380 ( 1.078 -0.315 -0.041) 1.124 5.380 ( 1.078 0.315 -0.041) 1.124 5.426 ( -0.726 -2.215 0.606) 2.408 5.426 ( -0.726 2.215 0.606) 2.408 5.652 ( -0.253 -4.501 -0.121) 4.510 5.652 ( -0.253 4.501 -0.121) 4.510 5.784 ( -0.186 -3.935 0.213) 3.945 5.784 ( -0.186 3.935 0.213) 3.945 6.009 ( -0.978 -1.044 -0.227) 1.448 6.009 ( -0.978 1.044 -0.227) 1.448 6.155 ( -0.503 -1.662 -0.283) 1.759 6.155 ( -0.503 1.662 -0.283) 1.759 7.911 ( 0.134 -7.040 0.121) 7.042 7.911 ( 0.134 7.040 0.121) 7.042 7.962 ( -0.464 -7.583 -0.120) 7.598 7.962 ( -0.464 7.583 -0.120) 7.598 8.490 ( -0.638 -2.775 0.328) 2.867 8.490 ( -0.638 2.775 0.328) 2.867 8.549 ( -0.202 -2.052 -0.490) 2.119 8.549 ( -0.202 2.052 -0.490) 2.119 8.940 ( -0.331 -1.218 0.487) 1.353 8.940 ( -0.331 1.218 0.487) 1.353 9.024 ( -0.759 -1.501 -0.149) 1.689 9.024 ( -0.759 1.501 -0.149) 1.689 9.455 ( 0.453 -2.577 0.025) 2.617 9.455 ( 0.453 2.577 0.025) 2.617 9.575 ( 0.306 -3.314 -0.176) 3.333 9.575 ( 0.306 3.314 -0.176) 3.333 10.993 ( 0.581 -0.957 -0.144) 1.129 10.993 ( 0.581 0.957 -0.144) 1.129 11.092 ( 0.686 -0.788 0.046) 1.046 11.092 ( 0.686 0.788 0.046) 1.046 11.337 ( -1.059 -1.384 -0.036) 1.743 11.337 ( -1.059 1.384 -0.036) 1.743 11.417 ( -0.664 -1.039 0.145) 1.242 11.417 ( -0.664 1.039 0.145) 1.242 ======================= Grid point 45 (16/57) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.180 ( 1.983 0.000 7.833) 8.080 0.267 ( -0.869 0.000 11.841) 11.873 0.451 ( 5.647 0.000 1.604) 5.870 0.506 ( -0.621 0.000 17.155) 17.167 0.735 ( -0.241 0.000 -6.283) 6.287 0.785 ( 0.594 0.000 1.162) 1.305 0.945 ( -2.544 0.000 -2.428) 3.517 0.955 ( -0.313 0.000 1.269) 1.307 0.979 ( -1.430 0.000 0.904) 1.691 0.986 ( 0.317 0.000 1.571) 1.602 1.012 ( -0.326 0.000 0.300) 0.444 1.062 ( 1.031 0.000 1.454) 1.782 1.102 ( 0.784 0.000 -0.545) 0.955 1.102 ( 0.966 0.000 -0.839) 1.280 1.132 ( -0.767 0.000 -0.292) 0.820 1.207 ( 0.471 0.000 -2.961) 2.998 1.233 ( 2.791 0.000 -0.296) 2.807 1.267 ( -0.904 0.000 -1.088) 1.414 1.285 ( -1.056 0.000 -1.132) 1.548 1.348 ( -0.953 0.000 -1.925) 2.148 1.404 ( 1.751 0.000 2.678) 3.199 1.426 ( 0.023 0.000 -3.691) 3.692 1.448 ( 0.559 0.000 -1.707) 1.796 1.512 ( -0.561 0.000 -3.029) 3.080 1.513 ( 2.177 0.000 -1.206) 2.488 1.601 ( -0.761 0.000 -2.900) 2.998 1.707 ( 9.491 0.000 1.350) 9.586 1.720 ( 0.115 0.000 0.796) 0.804 1.990 ( -1.180 0.000 0.370) 1.236 2.023 ( 0.728 0.000 0.074) 0.732 2.049 ( -0.259 0.000 0.159) 0.304 2.072 ( -3.950 0.000 -1.708) 4.304 2.242 ( 1.586 0.000 1.517) 2.195 2.307 ( -1.097 0.000 0.934) 1.441 2.310 ( 0.653 0.000 -1.083) 1.265 2.387 ( -1.142 0.000 -2.613) 2.852 2.491 ( 1.760 0.000 1.188) 2.124 2.549 ( 1.882 0.000 -1.228) 2.247 2.580 ( 1.662 0.000 0.410) 1.712 2.588 ( 0.076 0.000 0.918) 0.921 2.771 ( -2.363 0.000 0.182) 2.370 2.777 ( 0.972 0.000 0.539) 1.111 3.244 ( -0.271 0.000 -0.840) 0.882 3.261 ( 1.392 0.000 -1.647) 2.157 3.340 ( -0.899 0.000 2.475) 2.633 3.347 ( -0.911 0.000 1.827) 2.041 3.369 ( -0.112 0.000 1.632) 1.635 3.419 ( -1.832 0.000 -0.488) 1.896 3.498 ( -2.618 0.000 -0.474) 2.660 3.546 ( 0.461 0.000 -3.022) 3.057 3.774 ( 0.760 0.000 4.973) 5.031 3.938 ( -1.086 0.000 -1.658) 1.982 4.122 ( -0.661 0.000 -0.131) 0.674 4.135 ( -0.158 0.000 -0.552) 0.574 4.244 ( -1.600 0.000 1.566) 2.239 4.275 ( 7.149 0.000 0.217) 7.152 4.829 ( -0.174 0.000 1.891) 1.899 4.930 ( 2.134 0.000 -0.592) 2.214 4.968 ( 1.476 0.000 -0.928) 1.744 5.004 ( -1.103 0.000 -1.377) 1.765 5.336 ( 2.267 0.000 -0.418) 2.306 5.337 ( -1.679 0.000 0.219) 1.694 5.381 ( 0.893 0.000 1.208) 1.502 5.506 ( -0.101 0.000 -3.076) 3.077 5.662 ( -0.077 0.000 0.383) 0.391 5.696 ( -0.034 0.000 -1.047) 1.048 5.843 ( 0.611 0.000 0.583) 0.845 5.848 ( -1.126 0.000 0.459) 1.216 6.064 ( 0.286 0.000 1.257) 1.289 6.076 ( -0.757 0.000 0.645) 0.995 6.234 ( -0.472 0.000 -0.191) 0.509 6.268 ( 0.018 0.000 -1.286) 1.286 7.644 ( -0.113 0.000 0.106) 0.155 7.645 ( 0.111 0.000 0.094) 0.145 7.999 ( 0.322 0.000 3.951) 3.964 8.197 ( -0.466 0.000 -3.167) 3.201 8.531 ( 0.852 0.000 -0.022) 0.852 8.539 ( -1.265 0.000 -1.175) 1.726 8.608 ( -2.282 0.000 1.225) 2.590 8.653 ( -0.243 0.000 -1.341) 1.362 9.087 ( -0.213 0.000 0.561) 0.600 9.105 ( 0.439 0.000 0.284) 0.523 9.126 ( -5.070 0.000 1.086) 5.185 9.180 ( 1.038 0.000 -0.930) 1.394 9.294 ( -0.347 0.000 1.394) 1.436 9.369 ( 0.339 0.000 -1.183) 1.231 9.451 ( -1.359 0.000 -0.036) 1.359 9.474 ( 8.890 0.000 -0.970) 8.943 10.885 ( -0.428 0.000 1.539) 1.598 10.904 ( -5.467 0.000 0.308) 5.476 10.919 ( 0.419 0.000 -0.430) 0.600 10.967 ( 0.312 0.000 -1.233) 1.272 11.475 ( -0.436 0.000 0.125) 0.454 11.477 ( 0.427 0.000 0.123) 0.444 11.659 ( -0.005 0.000 0.338) 0.338 11.678 ( -3.871 0.000 -0.378) 3.890 ======================= Grid point 46 (17/57) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 5.289 0.000 4.360) 6.854 0.379 ( 5.856 0.000 1.858) 6.143 0.476 ( 1.423 0.000 5.139) 5.332 0.702 ( 1.552 0.000 -8.287) 8.432 0.758 ( 12.714 0.000 13.871) 18.816 0.872 ( 5.229 0.000 3.745) 6.432 0.915 ( 1.739 0.000 -1.678) 2.416 0.979 ( 2.250 0.000 0.613) 2.332 1.004 ( 2.148 0.000 2.081) 2.991 1.016 ( 2.498 0.000 0.044) 2.499 1.032 ( 1.424 0.000 -0.056) 1.425 1.086 ( 0.488 0.000 -1.227) 1.321 1.122 ( 2.150 0.000 1.158) 2.442 1.131 ( 1.884 0.000 -0.892) 2.084 1.152 ( 3.590 0.000 -2.031) 4.125 1.210 ( 1.815 0.000 -3.358) 3.817 1.263 ( 0.026 0.000 -2.127) 2.127 1.266 ( 0.425 0.000 0.411) 0.592 1.266 ( 0.584 0.000 -0.199) 0.617 1.311 ( -1.173 0.000 -1.210) 1.685 1.393 ( -1.860 0.000 -3.623) 4.073 1.429 ( 0.113 0.000 0.049) 0.123 1.462 ( 1.444 0.000 0.128) 1.450 1.477 ( -1.088 0.000 -1.964) 2.246 1.552 ( 2.483 0.000 0.589) 2.552 1.582 ( 0.533 0.000 -3.668) 3.707 1.719 ( 0.113 0.000 -1.042) 1.048 1.817 ( 1.120 0.000 -3.537) 3.710 1.955 ( -3.516 0.000 -0.264) 3.526 1.973 ( -0.417 0.000 -0.289) 0.507 2.046 ( -0.281 0.000 0.577) 0.642 2.070 ( 2.186 0.000 0.198) 2.195 2.268 ( -0.630 0.000 0.429) 0.762 2.296 ( 0.804 0.000 1.757) 1.932 2.300 ( -0.909 0.000 -1.514) 1.766 2.355 ( -0.702 0.000 -2.470) 2.568 2.535 ( -1.695 0.000 -1.543) 2.292 2.540 ( 2.288 0.000 2.260) 3.216 2.606 ( 1.052 0.000 0.249) 1.081 2.613 ( 1.328 0.000 -0.853) 1.578 2.753 ( 0.547 0.000 -0.899) 1.052 2.822 ( 3.005 0.000 1.679) 3.442 3.249 ( 0.615 0.000 -0.095) 0.622 3.299 ( 3.268 0.000 -1.571) 3.626 3.331 ( 0.899 0.000 2.790) 2.931 3.346 ( 0.306 0.000 2.097) 2.119 3.403 ( 2.553 0.000 1.131) 2.793 3.413 ( 1.681 0.000 -0.798) 1.861 3.556 ( 5.286 0.000 -0.952) 5.371 3.570 ( 3.342 0.000 -2.405) 4.118 3.808 ( 0.095 0.000 5.662) 5.663 3.900 ( -1.516 0.000 -3.150) 3.496 4.133 ( 1.874 0.000 -0.325) 1.902 4.145 ( 1.466 0.000 -0.093) 1.469 4.206 ( -2.425 0.000 -0.304) 2.444 4.305 ( -1.135 0.000 -0.001) 1.135 4.843 ( 0.689 0.000 1.983) 2.100 4.937 ( 0.363 0.000 -2.390) 2.417 4.970 ( -1.660 0.000 -1.959) 2.568 4.986 ( -0.012 0.000 0.904) 0.904 5.302 ( -1.705 0.000 0.077) 1.707 5.354 ( -0.393 0.000 -0.558) 0.683 5.408 ( 1.056 0.000 1.896) 2.170 5.493 ( -0.616 0.000 -2.924) 2.988 5.681 ( 1.721 0.000 -0.513) 1.796 5.683 ( -0.597 0.000 -1.458) 1.575 5.828 ( -1.039 0.000 0.371) 1.103 5.866 ( 1.408 0.000 0.801) 1.620 6.073 ( 0.163 0.000 0.291) 0.333 6.078 ( 0.160 0.000 1.444) 1.453 6.223 ( -0.469 0.000 -0.883) 1.000 6.223 ( -3.246 0.000 2.455) 4.070 7.649 ( 0.540 0.000 0.046) 0.542 7.654 ( 0.723 0.000 0.132) 0.735 8.027 ( 0.457 0.000 4.326) 4.350 8.158 ( -1.842 0.000 -3.416) 3.881 8.518 ( -0.409 0.000 -0.825) 0.921 8.547 ( 0.626 0.000 0.000) 0.626 8.592 ( -0.291 0.000 1.264) 1.297 8.623 ( -2.286 0.000 -0.448) 2.330 9.016 ( -4.817 0.000 5.243) 7.120 9.088 ( -0.581 0.000 0.525) 0.784 9.104 ( -0.833 0.000 0.396) 0.922 9.177 ( -1.274 0.000 -0.994) 1.616 9.300 ( 0.432 0.000 1.167) 1.244 9.373 ( 0.805 0.000 -1.149) 1.403 9.439 ( 0.640 0.000 -0.277) 0.698 9.624 ( 5.326 0.000 -7.371) 9.094 10.888 ( 1.644 0.000 0.638) 1.763 10.927 ( 4.061 0.000 0.194) 4.066 10.945 ( 2.213 0.000 0.683) 2.316 10.980 ( 1.713 0.000 -1.580) 2.330 11.451 ( -1.995 0.000 -0.002) 1.995 11.471 ( -1.204 0.000 0.221) 1.224 11.576 ( -5.822 0.000 4.220) 7.191 11.631 ( -3.244 0.000 0.305) 3.258 ======================= Grid point 47 (18/57) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 6.453 0.000 0.097) 6.454 0.422 ( 1.945 0.000 -3.798) 4.267 0.612 ( 6.900 0.000 8.756) 11.148 0.721 ( 3.872 0.000 -5.763) 6.942 0.943 ( 4.078 0.000 -1.575) 4.371 0.965 ( 2.783 0.000 2.562) 3.782 0.989 ( -1.892 0.000 -2.251) 2.941 1.018 ( 4.542 0.000 2.787) 5.329 1.048 ( 2.820 0.000 1.817) 3.355 1.065 ( 2.752 0.000 1.843) 3.312 1.087 ( -0.467 0.000 0.237) 0.524 1.089 ( 3.867 0.000 0.013) 3.867 1.151 ( 0.677 0.000 -1.151) 1.336 1.180 ( 3.947 0.000 0.676) 4.005 1.223 ( 4.698 0.000 -3.978) 6.157 1.229 ( -0.234 0.000 -0.087) 0.249 1.246 ( -0.484 0.000 -0.844) 0.973 1.259 ( 1.366 0.000 2.574) 2.914 1.310 ( 3.285 0.000 -0.666) 3.352 1.319 ( 1.076 0.000 0.770) 1.323 1.357 ( 1.793 0.000 -2.762) 3.293 1.428 ( 0.475 0.000 -0.324) 0.575 1.475 ( 1.025 0.000 -1.177) 1.560 1.492 ( 1.015 0.000 2.297) 2.511 1.570 ( 0.070 0.000 -2.841) 2.842 1.598 ( 2.329 0.000 -0.481) 2.378 1.739 ( 3.114 0.000 -1.840) 3.617 1.774 ( -2.381 0.000 -1.192) 2.663 1.934 ( 0.696 0.000 -3.148) 3.224 1.974 ( 0.744 0.000 -1.083) 1.314 2.048 ( 0.348 0.000 0.118) 0.368 2.102 ( 0.800 0.000 0.520) 0.954 2.245 ( -0.901 0.000 -0.558) 1.059 2.273 ( -1.005 0.000 -1.209) 1.572 2.341 ( 2.288 0.000 2.201) 3.175 2.350 ( 1.393 0.000 -1.377) 1.958 2.504 ( -0.265 0.000 -2.772) 2.785 2.578 ( 0.479 0.000 2.605) 2.648 2.624 ( 0.245 0.000 0.238) 0.342 2.629 ( 1.546 0.000 -0.282) 1.571 2.778 ( 2.461 0.000 -0.724) 2.566 2.890 ( 3.255 0.000 1.888) 3.762 3.262 ( 0.812 0.000 0.111) 0.819 3.353 ( 2.572 0.000 -0.460) 2.612 3.376 ( 2.097 0.000 1.410) 2.527 3.392 ( 3.937 0.000 0.858) 4.029 3.464 ( 4.108 0.000 -0.880) 4.201 3.464 ( 3.425 0.000 0.077) 3.425 3.633 ( 4.045 0.000 -1.090) 4.190 3.638 ( 3.908 0.000 -0.788) 3.987 3.835 ( 0.137 0.000 5.155) 5.157 3.860 ( -0.970 0.000 -3.548) 3.678 4.171 ( -0.307 0.000 -1.527) 1.558 4.177 ( 2.938 0.000 -0.787) 3.041 4.187 ( 2.559 0.000 0.525) 2.612 4.289 ( -0.358 0.000 0.128) 0.380 4.867 ( 0.855 0.000 1.278) 1.538 4.931 ( -1.381 0.000 -1.534) 2.064 4.931 ( 0.391 0.000 -2.522) 2.552 4.991 ( -0.007 0.000 1.836) 1.836 5.287 ( -0.150 0.000 0.883) 0.896 5.330 ( -2.059 0.000 1.003) 2.290 5.433 ( 0.493 0.000 2.480) 2.528 5.465 ( -0.702 0.000 -2.410) 2.510 5.663 ( -0.712 0.000 -1.762) 1.901 5.697 ( 0.320 0.000 -0.859) 0.917 5.818 ( -0.360 0.000 0.809) 0.886 5.894 ( 1.066 0.000 0.620) 1.233 6.071 ( -1.775 0.000 1.086) 2.081 6.077 ( -0.120 0.000 0.231) 0.261 6.186 ( -2.369 0.000 2.555) 3.484 6.209 ( -0.317 0.000 -1.599) 1.630 7.663 ( 0.900 0.000 -0.003) 0.900 7.670 ( 0.946 0.000 0.100) 0.951 8.051 ( -0.028 0.000 3.632) 3.632 8.106 ( -1.898 0.000 -2.763) 3.352 8.506 ( -0.519 0.000 -1.207) 1.314 8.534 ( -2.151 0.000 -1.575) 2.666 8.591 ( -0.997 0.000 2.185) 2.402 8.597 ( 0.117 0.000 0.520) 0.533 8.979 ( -2.338 0.000 4.279) 4.876 9.069 ( -1.597 0.000 0.101) 1.601 9.075 ( -2.394 0.000 0.200) 2.403 9.130 ( -2.546 0.000 -2.145) 3.330 9.322 ( 1.327 0.000 0.848) 1.575 9.393 ( 1.966 0.000 -1.054) 2.231 9.472 ( 2.244 0.000 1.300) 2.593 9.639 ( 0.988 0.000 -5.482) 5.571 10.925 ( 1.935 0.000 0.573) 2.018 10.998 ( 2.563 0.000 1.815) 3.140 11.007 ( 2.117 0.000 -1.961) 2.885 11.007 ( 4.016 0.000 -0.997) 4.138 11.409 ( -2.386 0.000 0.210) 2.395 11.436 ( -2.576 0.000 0.281) 2.591 11.513 ( -3.471 0.000 3.515) 4.940 11.550 ( -5.144 0.000 -0.515) 5.170 ======================= Grid point 48 (19/57) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 2.627 0.000 -1.564) 3.057 0.516 ( 6.223 0.000 -2.493) 6.703 0.763 ( 5.165 0.000 5.889) 7.833 0.780 ( 4.466 0.000 -2.366) 5.054 0.928 ( -2.356 0.000 -1.813) 2.973 0.990 ( 2.354 0.000 -1.292) 2.685 1.004 ( 0.105 0.000 1.950) 1.952 1.057 ( -2.482 0.000 0.651) 2.566 1.058 ( 1.411 0.000 -0.495) 1.495 1.085 ( -0.385 0.000 -1.181) 1.242 1.100 ( -1.028 0.000 1.939) 2.195 1.123 ( 1.468 0.000 -1.305) 1.964 1.161 ( 1.665 0.000 -1.843) 2.483 1.200 ( 0.121 0.000 -1.368) 1.374 1.225 ( -0.791 0.000 1.612) 1.796 1.242 ( 1.501 0.000 0.526) 1.590 1.283 ( 3.173 0.000 -4.100) 5.185 1.330 ( 0.654 0.000 0.734) 0.983 1.354 ( 2.432 0.000 -0.870) 2.583 1.377 ( 4.172 0.000 3.765) 5.620 1.412 ( 2.083 0.000 -0.956) 2.292 1.450 ( 1.555 0.000 0.246) 1.574 1.473 ( 0.214 0.000 -1.082) 1.103 1.531 ( 2.112 0.000 3.568) 4.147 1.583 ( 2.152 0.000 -1.160) 2.444 1.656 ( 4.137 0.000 0.576) 4.177 1.723 ( -2.148 0.000 -3.714) 4.291 1.800 ( 3.701 0.000 -1.379) 3.950 1.935 ( 0.588 0.000 -1.592) 1.697 1.986 ( 1.499 0.000 -2.521) 2.933 2.061 ( 0.947 0.000 0.076) 0.950 2.103 ( -0.664 0.000 0.351) 0.751 2.239 ( 0.567 0.000 -0.677) 0.883 2.258 ( -0.205 0.000 -0.286) 0.352 2.389 ( 2.966 0.000 -0.718) 3.052 2.391 ( 1.772 0.000 1.957) 2.640 2.502 ( 1.258 0.000 -2.504) 2.802 2.588 ( -0.343 0.000 1.483) 1.523 2.629 ( 0.202 0.000 0.580) 0.615 2.652 ( 0.934 0.000 -0.036) 0.935 2.832 ( 3.323 0.000 0.355) 3.342 2.951 ( 2.267 0.000 1.303) 2.615 3.279 ( 0.983 0.000 0.146) 0.994 3.373 ( 0.122 0.000 -0.014) 0.123 3.435 ( 3.119 0.000 0.821) 3.225 3.463 ( 3.323 0.000 -0.327) 3.339 3.516 ( 2.184 0.000 -0.278) 2.202 3.547 ( 4.887 0.000 -0.324) 4.897 3.690 ( 2.103 0.000 -0.520) 2.166 3.696 ( 2.993 0.000 -0.376) 3.016 3.835 ( -0.128 0.000 -2.454) 2.458 3.860 ( -0.083 0.000 3.764) 3.765 4.180 ( 1.815 0.000 -0.995) 2.070 4.229 ( 2.976 0.000 -0.691) 3.055 4.239 ( 2.428 0.000 0.929) 2.600 4.291 ( 0.546 0.000 -0.455) 0.711 4.878 ( 0.301 0.000 -0.727) 0.787 4.917 ( -0.033 0.000 0.767) 0.768 4.930 ( 0.773 0.000 -2.123) 2.260 5.001 ( -0.024 0.000 1.285) 1.286 5.297 ( -0.992 0.000 0.891) 1.334 5.297 ( -0.509 0.000 0.759) 0.914 5.447 ( -0.264 0.000 -1.780) 1.800 5.447 ( -0.352 0.000 2.488) 2.512 5.644 ( -0.361 0.000 -1.615) 1.655 5.689 ( -0.631 0.000 -1.007) 1.188 5.823 ( 0.335 0.000 1.372) 1.412 5.909 ( 0.329 0.000 0.265) 0.423 6.030 ( -2.782 0.000 0.927) 2.933 6.069 ( -0.822 0.000 0.389) 0.910 6.157 ( -1.955 0.000 2.008) 2.803 6.197 ( -0.086 0.000 -1.630) 1.633 7.679 ( 0.798 0.000 -0.038) 0.799 7.686 ( 0.696 0.000 0.004) 0.696 8.059 ( -0.681 0.000 2.333) 2.430 8.069 ( -0.926 0.000 -1.605) 1.854 8.479 ( -2.549 0.000 -0.934) 2.715 8.487 ( -0.895 0.000 -1.276) 1.558 8.590 ( -0.566 0.000 2.118) 2.192 8.601 ( 0.300 0.000 0.074) 0.309 8.960 ( -1.767 0.000 3.003) 3.484 9.028 ( -2.360 0.000 -0.297) 2.378 9.036 ( -1.794 0.000 -0.199) 1.805 9.078 ( -1.724 0.000 -2.162) 2.765 9.353 ( 1.419 0.000 0.894) 1.677 9.429 ( 2.196 0.000 -1.155) 2.481 9.516 ( 1.418 0.000 1.968) 2.426 9.632 ( 0.886 0.000 -3.765) 3.868 10.961 ( 1.634 0.000 0.332) 1.667 11.027 ( 1.134 0.000 -1.947) 2.253 11.051 ( 2.110 0.000 1.960) 2.880 11.063 ( 2.267 0.000 -0.193) 2.275 11.374 ( -1.582 0.000 0.529) 1.668 11.388 ( -2.518 0.000 -0.052) 2.519 11.455 ( -4.253 0.000 -1.095) 4.392 11.472 ( -2.502 0.000 2.150) 3.299 ======================= Grid point 49 (20/57) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 1.874 0.000 0.390) 1.914 0.588 ( 2.375 0.000 -2.872) 3.727 0.836 ( -0.068 0.000 3.390) 3.391 0.853 ( 3.440 0.000 0.885) 3.551 0.908 ( 0.896 0.000 0.318) 0.950 0.992 ( -1.493 0.000 1.156) 1.888 1.026 ( -0.328 0.000 -0.198) 0.384 1.034 ( -0.159 0.000 0.307) 0.346 1.054 ( 1.257 0.000 -2.943) 3.200 1.070 ( -2.073 0.000 0.801) 2.222 1.077 ( 0.943 0.000 -0.935) 1.328 1.134 ( 0.510 0.000 -2.185) 2.244 1.175 ( 0.340 0.000 -1.155) 1.204 1.195 ( 0.030 0.000 -1.751) 1.752 1.223 ( -0.619 0.000 2.220) 2.304 1.286 ( 2.116 0.000 1.505) 2.597 1.306 ( 1.747 0.000 -2.708) 3.223 1.331 ( -0.627 0.000 0.503) 0.804 1.392 ( -2.111 0.000 0.040) 2.112 1.396 ( 2.117 0.000 0.536) 2.184 1.424 ( 0.192 0.000 1.686) 1.697 1.473 ( 0.189 0.000 -0.733) 0.756 1.501 ( 2.129 0.000 -1.735) 2.747 1.588 ( 2.364 0.000 0.165) 2.370 1.610 ( 0.540 0.000 0.221) 0.583 1.618 ( -4.847 0.000 -3.018) 5.710 1.764 ( 4.020 0.000 1.010) 4.145 1.839 ( 0.956 0.000 -1.530) 1.804 1.940 ( 0.557 0.000 -0.707) 0.900 2.004 ( 1.830 0.000 -3.312) 3.784 2.082 ( 1.090 0.000 0.772) 1.336 2.091 ( -0.760 0.000 0.375) 0.848 2.252 ( 0.979 0.000 -0.508) 1.103 2.257 ( 0.010 0.000 0.041) 0.043 2.416 ( 0.088 0.000 1.052) 1.056 2.434 ( 1.951 0.000 -0.973) 2.180 2.519 ( 1.233 0.000 -0.175) 1.245 2.577 ( -1.487 0.000 0.510) 1.572 2.640 ( 0.567 0.000 0.586) 0.815 2.662 ( 0.173 0.000 -0.096) 0.198 2.891 ( 2.287 0.000 1.650) 2.820 2.978 ( 0.073 0.000 0.331) 0.339 3.299 ( 0.954 0.000 0.691) 1.178 3.366 ( -0.614 0.000 -0.418) 0.743 3.482 ( 1.431 0.000 0.344) 1.472 3.507 ( 1.733 0.000 -0.645) 1.849 3.543 ( 0.800 0.000 0.453) 0.920 3.611 ( 1.538 0.000 -0.868) 1.766 3.715 ( 1.025 0.000 -0.210) 1.047 3.734 ( 1.234 0.000 -0.369) 1.288 3.838 ( 1.464 0.000 -0.425) 1.524 3.858 ( -1.707 0.000 1.870) 2.532 4.214 ( 1.655 0.000 0.142) 1.661 4.275 ( 2.085 0.000 -0.091) 2.087 4.276 ( 0.875 0.000 1.082) 1.392 4.295 ( -0.040 0.000 -0.934) 0.935 4.889 ( 1.298 0.000 0.101) 1.302 4.918 ( -0.567 0.000 0.727) 0.922 4.940 ( 1.108 0.000 -1.441) 1.818 4.992 ( -1.315 0.000 -0.525) 1.416 5.271 ( -1.183 0.000 0.881) 1.475 5.302 ( -0.012 0.000 -0.484) 0.484 5.437 ( -1.627 0.000 1.015) 1.918 5.441 ( 0.459 0.000 -0.945) 1.051 5.639 ( 0.498 0.000 -0.784) 0.929 5.670 ( -0.636 0.000 -1.280) 1.430 5.839 ( 0.490 0.000 1.714) 1.782 5.909 ( -0.285 0.000 -0.197) 0.346 5.997 ( -1.022 0.000 1.798) 2.068 6.055 ( -0.714 0.000 0.448) 0.843 6.136 ( -1.122 0.000 1.568) 1.928 6.193 ( 0.492 0.000 -1.300) 1.389 7.689 ( 0.320 0.000 -0.049) 0.323 7.694 ( 0.185 0.000 -0.104) 0.212 8.050 ( -1.115 0.000 1.157) 1.606 8.059 ( 0.315 0.000 -0.503) 0.594 8.442 ( -0.876 0.000 -0.493) 1.006 8.468 ( -0.217 0.000 -1.320) 1.338 8.587 ( -0.810 0.000 1.671) 1.857 8.609 ( 0.525 0.000 0.128) 0.541 8.941 ( -1.547 0.000 1.932) 2.475 8.994 ( -1.061 0.000 -0.247) 1.089 9.010 ( -0.716 0.000 -0.241) 0.756 9.051 ( -0.116 0.000 -2.018) 2.021 9.376 ( 0.530 0.000 1.124) 1.243 9.454 ( 1.016 0.000 -1.403) 1.733 9.538 ( -0.004 0.000 1.784) 1.784 9.637 ( 1.306 0.000 -2.618) 2.926 10.984 ( 0.611 0.000 0.167) 0.634 11.028 ( -0.025 0.000 -1.773) 1.773 11.091 ( 1.100 0.000 1.712) 2.035 11.094 ( 1.248 0.000 0.659) 1.411 11.348 ( -1.593 0.000 -0.627) 1.712 11.350 ( -1.268 0.000 -0.359) 1.318 11.407 ( -0.262 0.000 0.283) 0.386 11.442 ( -1.605 0.000 1.018) 1.901 ======================= Grid point 50 (21/57) ======================= q-point: (-0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( -0.418 0.000 0.897) 0.989 0.565 ( -3.102 0.000 -2.964) 4.290 0.782 ( -6.844 0.000 1.692) 7.050 0.892 ( -0.072 0.000 1.869) 1.871 0.955 ( 2.725 0.000 2.698) 3.835 0.981 ( -0.181 0.000 0.395) 0.434 0.989 ( -0.918 0.000 -2.725) 2.876 1.045 ( -0.336 0.000 0.051) 0.340 1.053 ( 1.110 0.000 0.886) 1.420 1.083 ( 0.024 0.000 -0.965) 0.965 1.088 ( 0.864 0.000 -1.493) 1.725 1.143 ( 2.653 0.000 -1.555) 3.076 1.162 ( -0.832 0.000 -1.687) 1.881 1.184 ( -0.161 0.000 -2.366) 2.372 1.221 ( -0.480 0.000 1.715) 1.780 1.309 ( -2.573 0.000 0.600) 2.642 1.319 ( 0.455 0.000 0.946) 1.050 1.320 ( 0.006 0.000 -1.809) 1.809 1.368 ( -0.559 0.000 2.191) 2.261 1.410 ( -2.993 0.000 -1.710) 3.447 1.434 ( -1.745 0.000 0.881) 1.955 1.442 ( 2.231 0.000 1.706) 2.808 1.515 ( 0.261 0.000 -1.762) 1.781 1.536 ( -2.772 0.000 -1.723) 3.264 1.600 ( -1.617 0.000 0.144) 1.624 1.603 ( -0.485 0.000 -1.558) 1.632 1.808 ( 0.204 0.000 0.790) 0.816 1.825 ( -1.284 0.000 -1.731) 2.155 1.954 ( 1.709 0.000 -1.095) 2.030 2.014 ( 0.723 0.000 -2.931) 3.019 2.078 ( -0.907 0.000 0.239) 0.938 2.102 ( 0.378 0.000 1.101) 1.164 2.256 ( -0.070 0.000 -0.502) 0.507 2.266 ( 0.622 0.000 -0.238) 0.666 2.402 ( -1.906 0.000 0.272) 1.925 2.448 ( 0.009 0.000 -0.140) 0.140 2.539 ( -2.453 0.000 -0.812) 2.584 2.542 ( 0.776 0.000 1.200) 1.429 2.649 ( 0.034 0.000 0.537) 0.538 2.655 ( -1.009 0.000 -0.131) 1.017 2.923 ( -0.062 0.000 2.755) 2.756 2.954 ( -2.518 0.000 -0.718) 2.618 3.318 ( 0.468 0.000 1.294) 1.376 3.350 ( -0.740 0.000 -1.037) 1.274 3.484 ( -1.421 0.000 0.253) 1.444 3.517 ( -0.650 0.000 -0.604) 0.887 3.553 ( -0.067 0.000 0.932) 0.934 3.596 ( -1.640 0.000 -1.397) 2.154 3.721 ( -0.652 0.000 0.241) 0.694 3.735 ( -0.900 0.000 -0.821) 1.218 3.817 ( -3.124 0.000 0.631) 3.187 3.882 ( 2.713 0.000 0.888) 2.855 4.231 ( -0.018 0.000 0.788) 0.788 4.274 ( -1.668 0.000 -1.751) 2.419 4.278 ( -1.254 0.000 0.849) 1.514 4.297 ( -0.016 0.000 0.292) 0.292 4.898 ( -1.480 0.000 0.236) 1.499 4.927 ( 2.023 0.000 1.520) 2.531 4.939 ( -1.680 0.000 -1.942) 2.568 4.965 ( 0.336 0.000 -0.982) 1.038 5.264 ( -0.062 0.000 0.813) 0.816 5.294 ( -0.492 0.000 -0.356) 0.607 5.410 ( -1.244 0.000 0.129) 1.251 5.457 ( 1.626 0.000 -0.080) 1.628 5.648 ( 0.693 0.000 -0.483) 0.845 5.656 ( -0.140 0.000 -1.510) 1.516 5.853 ( 0.019 0.000 2.097) 2.097 5.899 ( -0.606 0.000 -0.642) 0.883 6.013 ( 1.385 0.000 2.077) 2.497 6.050 ( -0.092 0.000 0.406) 0.417 6.132 ( -0.021 0.000 0.947) 0.947 6.204 ( 1.203 0.000 -0.910) 1.508 7.690 ( -0.269 0.000 0.005) 0.269 7.692 ( -0.363 0.000 -0.158) 0.396 8.031 ( -1.376 0.000 0.502) 1.465 8.075 ( 1.465 0.000 0.143) 1.472 8.444 ( 1.293 0.000 -0.522) 1.394 8.471 ( 1.191 0.000 -1.276) 1.745 8.579 ( -0.748 0.000 1.334) 1.529 8.621 ( 0.495 0.000 0.480) 0.689 8.923 ( -1.238 0.000 1.483) 1.932 8.989 ( 0.598 0.000 -0.148) 0.616 9.010 ( 0.820 0.000 -0.107) 0.827 9.055 ( 1.543 0.000 -1.813) 2.381 9.380 ( -0.771 0.000 1.250) 1.469 9.450 ( -0.667 0.000 -1.539) 1.678 9.535 ( -1.171 0.000 1.477) 1.885 9.652 ( 1.452 0.000 -2.315) 2.733 10.983 ( -0.742 0.000 0.298) 0.799 11.011 ( -0.919 0.000 -1.303) 1.595 11.103 ( -0.450 0.000 0.821) 0.937 11.119 ( 0.990 0.000 0.990) 1.401 11.328 ( -0.089 0.000 -0.645) 0.651 11.340 ( 0.709 0.000 -0.225) 0.744 11.425 ( -0.522 0.000 0.110) 0.534 11.435 ( 2.437 0.000 1.041) 2.650 ======================= Grid point 51 (22/57) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -6.609 0.000 -2.540) 7.081 0.464 ( -5.515 0.000 -1.630) 5.751 0.652 ( -6.734 0.000 2.725) 7.264 0.886 ( -0.935 0.000 0.507) 1.064 0.951 ( -2.683 0.000 -3.306) 4.258 0.971 ( -1.887 0.000 0.180) 1.896 1.005 ( 1.190 0.000 1.818) 2.173 1.040 ( 0.157 0.000 0.201) 0.255 1.061 ( -1.653 0.000 -0.794) 1.834 1.078 ( -0.363 0.000 2.914) 2.936 1.079 ( -1.839 0.000 -1.359) 2.287 1.141 ( -0.000 0.000 -2.304) 2.304 1.150 ( -3.407 0.000 -2.230) 4.072 1.188 ( -0.452 0.000 -1.652) 1.713 1.224 ( -1.325 0.000 3.129) 3.398 1.225 ( 0.428 0.000 -0.597) 0.735 1.294 ( -1.591 0.000 -0.627) 1.710 1.313 ( -0.990 0.000 0.888) 1.329 1.374 ( -1.039 0.000 -2.420) 2.634 1.394 ( 1.647 0.000 3.276) 3.666 1.408 ( -1.766 0.000 0.227) 1.780 1.461 ( -2.592 0.000 1.742) 3.124 1.484 ( -2.549 0.000 0.558) 2.609 1.497 ( -1.263 0.000 -1.172) 1.723 1.565 ( -1.975 0.000 -2.890) 3.501 1.584 ( 1.221 0.000 0.390) 1.282 1.782 ( -2.328 0.000 -2.193) 3.198 1.785 ( -2.612 0.000 -0.597) 2.679 1.991 ( 2.868 0.000 -1.812) 3.392 2.005 ( -0.092 0.000 -2.053) 2.055 2.062 ( -0.698 0.000 -0.411) 0.810 2.103 ( -0.750 0.000 0.818) 1.110 2.251 ( 0.031 0.000 -1.166) 1.167 2.267 ( -0.650 0.000 -0.244) 0.694 2.360 ( -2.361 0.000 0.630) 2.443 2.441 ( -0.764 0.000 0.821) 1.122 2.487 ( -2.127 0.000 -2.306) 3.137 2.554 ( -0.156 0.000 1.327) 1.337 2.624 ( -2.286 0.000 -0.037) 2.287 2.644 ( -0.814 0.000 0.383) 0.899 2.889 ( -3.564 0.000 -1.496) 3.865 2.916 ( -2.169 0.000 3.382) 4.018 3.325 ( -0.483 0.000 1.675) 1.743 3.330 ( -0.803 0.000 -1.607) 1.796 3.438 ( -3.615 0.000 0.705) 3.683 3.463 ( -4.508 0.000 -0.539) 4.540 3.540 ( -2.053 0.000 0.340) 2.081 3.569 ( -1.026 0.000 -0.417) 1.108 3.693 ( -2.696 0.000 -1.596) 3.133 3.698 ( -1.453 0.000 -0.247) 1.474 3.764 ( -2.743 0.000 1.127) 2.966 3.930 ( 1.808 0.000 0.819) 1.985 4.216 ( -3.274 0.000 -2.902) 4.375 4.224 ( -1.158 0.000 0.671) 1.338 4.245 ( -2.095 0.000 0.829) 2.253 4.274 ( -2.427 0.000 0.006) 2.427 4.870 ( -1.624 0.000 0.358) 1.663 4.892 ( -1.465 0.000 -2.281) 2.711 4.973 ( 1.901 0.000 1.952) 2.725 4.974 ( 0.599 0.000 -0.828) 1.022 5.276 ( 0.962 0.000 0.705) 1.193 5.291 ( 0.305 0.000 1.060) 1.103 5.395 ( -0.602 0.000 -0.070) 0.607 5.495 ( 2.110 0.000 0.739) 2.236 5.652 ( 0.633 0.000 -1.989) 2.087 5.660 ( 0.887 0.000 -0.446) 0.993 5.862 ( -0.218 0.000 2.335) 2.345 5.881 ( -0.911 0.000 -0.857) 1.251 6.050 ( 1.311 0.000 1.321) 1.861 6.056 ( 0.469 0.000 0.555) 0.727 6.141 ( 0.457 0.000 0.533) 0.702 6.224 ( 1.276 0.000 -0.610) 1.414 7.680 ( -0.798 0.000 -0.154) 0.813 7.681 ( -0.722 0.000 0.120) 0.732 8.006 ( -1.453 0.000 0.538) 1.550 8.112 ( 2.398 0.000 0.165) 2.403 8.478 ( 2.471 0.000 -1.051) 2.685 8.498 ( 2.242 0.000 -1.068) 2.483 8.577 ( 0.086 0.000 1.297) 1.300 8.630 ( 0.083 0.000 0.902) 0.906 8.913 ( -0.693 0.000 1.995) 2.112 9.013 ( 1.894 0.000 -0.065) 1.895 9.035 ( 1.759 0.000 0.163) 1.767 9.086 ( 2.601 0.000 -1.758) 3.140 9.361 ( -1.856 0.000 1.202) 2.211 9.419 ( -1.645 0.000 -1.487) 2.218 9.514 ( -1.721 0.000 1.409) 2.224 9.664 ( 1.197 0.000 -3.244) 3.458 10.961 ( -1.806 0.000 0.654) 1.921 10.984 ( -1.402 0.000 -0.866) 1.648 11.082 ( -1.952 0.000 -0.053) 1.952 11.135 ( 0.325 0.000 -0.117) 0.345 11.346 ( 2.196 0.000 1.184) 2.495 11.372 ( 2.431 0.000 0.428) 2.468 11.425 ( 0.633 0.000 -0.273) 0.689 11.497 ( 3.709 0.000 0.767) 3.787 ======================= Grid point 52 (23/57) ======================= q-point: (-0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( -7.960 0.000 -0.960) 8.017 0.315 ( -8.083 0.000 -0.844) 8.127 0.574 ( -4.081 0.000 3.479) 5.363 0.792 ( -14.416 0.000 0.359) 14.421 0.856 ( -2.889 0.000 0.201) 2.896 0.915 ( -3.224 0.000 -2.016) 3.803 0.991 ( -3.061 0.000 -0.284) 3.074 1.014 ( -2.252 0.000 0.942) 2.441 1.040 ( -1.013 0.000 -0.812) 1.298 1.041 ( 1.101 0.000 -0.205) 1.120 1.066 ( -1.699 0.000 2.572) 3.083 1.097 ( -2.177 0.000 0.973) 2.384 1.128 ( -1.763 0.000 -0.553) 1.848 1.157 ( -2.219 0.000 1.329) 2.586 1.221 ( 0.200 0.000 -2.485) 2.493 1.246 ( -3.153 0.000 -1.774) 3.618 1.267 ( 0.264 0.000 -0.172) 0.315 1.308 ( -0.354 0.000 1.266) 1.314 1.312 ( -1.577 0.000 -1.065) 1.903 1.381 ( -4.173 0.000 -0.673) 4.227 1.398 ( -0.163 0.000 -1.568) 1.577 1.441 ( 0.118 0.000 0.825) 0.833 1.445 ( -1.449 0.000 1.167) 1.861 1.486 ( 1.511 0.000 1.748) 2.310 1.521 ( -1.113 0.000 -3.311) 3.493 1.621 ( 1.175 0.000 -0.158) 1.186 1.715 ( -3.943 0.000 -2.483) 4.659 1.727 ( -1.789 0.000 -2.372) 2.971 1.998 ( 0.227 0.000 -1.224) 1.245 2.030 ( 1.449 0.000 -2.409) 2.811 2.053 ( 0.900 0.000 -0.760) 1.178 2.085 ( -1.385 0.000 0.542) 1.488 2.237 ( -1.942 0.000 -0.400) 1.983 2.254 ( 1.206 0.000 -1.284) 1.762 2.334 ( -1.165 0.000 1.139) 1.629 2.431 ( -0.602 0.000 0.217) 0.640 2.455 ( 0.047 0.000 -1.985) 1.985 2.551 ( -0.603 0.000 1.158) 1.305 2.578 ( -2.350 0.000 -0.011) 2.350 2.624 ( -1.491 0.000 0.279) 1.517 2.823 ( -2.614 0.000 -1.511) 3.019 2.881 ( -3.297 0.000 3.067) 4.503 3.302 ( -1.424 0.000 -1.630) 2.164 3.317 ( -1.425 0.000 1.968) 2.430 3.371 ( -4.796 0.000 -0.068) 4.797 3.376 ( -2.988 0.000 0.944) 3.133 3.479 ( -4.229 0.000 -0.171) 4.233 3.531 ( -3.469 0.000 0.908) 3.586 3.634 ( -2.821 0.000 -1.473) 3.183 3.682 ( 0.595 0.000 -3.045) 3.102 3.734 ( -1.203 0.000 2.067) 2.392 3.953 ( 0.538 0.000 0.038) 0.540 4.133 ( -3.784 0.000 -2.856) 4.741 4.188 ( -2.232 0.000 -0.257) 2.247 4.217 ( -3.452 0.000 0.046) 3.453 4.234 ( -0.099 0.000 1.783) 1.786 4.845 ( -1.293 0.000 0.862) 1.554 4.872 ( 0.265 0.000 -1.523) 1.545 4.976 ( 0.173 0.000 -1.321) 1.332 5.009 ( 1.052 0.000 1.164) 1.569 5.300 ( 1.223 0.000 0.119) 1.228 5.315 ( 1.131 0.000 2.278) 2.544 5.383 ( -0.591 0.000 -0.249) 0.641 5.532 ( 1.264 0.000 0.551) 1.379 5.659 ( 1.189 0.000 -2.847) 3.086 5.677 ( 1.121 0.000 -0.434) 1.202 5.858 ( -1.070 0.000 -0.653) 1.253 5.866 ( -0.527 0.000 2.039) 2.106 6.066 ( -0.001 0.000 0.741) 0.741 6.072 ( 0.743 0.000 1.321) 1.516 6.155 ( 0.903 0.000 1.159) 1.470 6.240 ( 0.563 0.000 -0.366) 0.672 7.663 ( -0.907 0.000 -0.101) 0.913 7.666 ( -0.904 0.000 0.197) 0.925 7.986 ( -1.100 0.000 1.370) 1.757 8.159 ( 2.684 0.000 -0.503) 2.731 8.509 ( 1.240 0.000 -1.239) 1.753 8.537 ( 2.268 0.000 -0.956) 2.462 8.602 ( 2.086 0.000 0.689) 2.197 8.632 ( -0.394 0.000 1.336) 1.393 8.924 ( 0.660 0.000 4.189) 4.241 9.051 ( 2.132 0.000 0.058) 2.133 9.067 ( 1.315 0.000 0.458) 1.392 9.127 ( 2.617 0.000 -1.856) 3.208 9.329 ( -2.085 0.000 1.129) 2.371 9.385 ( -1.089 0.000 -1.335) 1.723 9.490 ( -1.490 0.000 1.519) 2.127 9.654 ( -0.381 0.000 -5.961) 5.973 10.927 ( -2.243 0.000 1.026) 2.466 10.954 ( -1.420 0.000 -0.588) 1.537 11.036 ( -2.730 0.000 -0.687) 2.815 11.123 ( -0.985 0.000 -3.069) 3.223 11.418 ( 3.551 0.000 2.140) 4.146 11.423 ( 2.608 0.000 0.587) 2.673 11.454 ( 3.106 0.000 2.983) 4.306 11.571 ( 3.832 0.000 0.270) 3.842 ======================= Grid point 53 (24/57) ======================= q-point: (-0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.183 ( -5.810 0.000 3.869) 6.980 0.234 ( -1.580 0.000 9.531) 9.661 0.499 ( -11.472 0.000 0.320) 11.476 0.532 ( -7.583 0.000 10.656) 13.079 0.781 ( -4.248 0.000 -0.285) 4.258 0.840 ( -3.192 0.000 -4.516) 5.530 0.968 ( -0.002 0.000 0.144) 0.144 0.971 ( -2.327 0.000 2.245) 3.234 1.012 ( -2.292 0.000 -0.140) 2.296 1.043 ( -4.731 0.000 1.521) 4.969 1.044 ( -2.114 0.000 1.546) 2.619 1.055 ( -0.544 0.000 -0.404) 0.678 1.088 ( -0.124 0.000 -0.193) 0.229 1.114 ( -2.256 0.000 1.272) 2.590 1.183 ( -2.478 0.000 -0.929) 2.646 1.209 ( -2.366 0.000 -2.048) 3.129 1.214 ( 0.058 0.000 -1.743) 1.744 1.298 ( -1.284 0.000 -0.000) 1.284 1.317 ( -2.342 0.000 -0.861) 2.496 1.339 ( 2.266 0.000 -0.952) 2.458 1.379 ( -0.697 0.000 0.737) 1.015 1.435 ( 0.450 0.000 -2.909) 2.943 1.455 ( 0.805 0.000 -0.674) 1.050 1.487 ( -0.217 0.000 -2.835) 2.843 1.524 ( 0.657 0.000 -0.697) 0.958 1.617 ( 0.120 0.000 -2.267) 2.271 1.637 ( -2.501 0.000 0.055) 2.501 1.713 ( 0.110 0.000 0.557) 0.567 2.000 ( 0.079 0.000 -0.094) 0.122 2.019 ( -0.451 0.000 -1.076) 1.167 2.062 ( -1.169 0.000 0.001) 1.169 2.088 ( 2.325 0.000 -2.000) 3.067 2.217 ( 0.086 0.000 0.648) 0.654 2.283 ( 2.330 0.000 -0.996) 2.534 2.319 ( -0.879 0.000 0.633) 1.083 2.416 ( -0.833 0.000 -1.500) 1.715 2.464 ( 0.990 0.000 0.284) 1.030 2.544 ( -0.846 0.000 0.538) 1.003 2.555 ( 0.307 0.000 -0.146) 0.340 2.597 ( -1.365 0.000 0.784) 1.574 2.782 ( -1.219 0.000 -0.693) 1.402 2.827 ( -3.695 0.000 1.618) 4.034 3.267 ( -1.182 0.000 -1.289) 1.749 3.278 ( -2.946 0.000 -0.202) 2.953 3.324 ( -0.690 0.000 2.928) 3.008 3.348 ( -0.648 0.000 0.889) 1.100 3.404 ( -3.659 0.000 0.892) 3.766 3.464 ( -3.697 0.000 0.897) 3.804 3.577 ( -2.222 0.000 -2.108) 3.063 3.643 ( -3.779 0.000 -9.704) 10.414 3.741 ( 0.432 0.000 3.402) 3.429 3.954 ( -0.174 0.000 -0.684) 0.706 4.107 ( 3.025 0.000 4.508) 5.428 4.153 ( -1.379 0.000 -0.506) 1.469 4.159 ( -2.555 0.000 0.264) 2.569 4.247 ( 0.106 0.000 2.089) 2.092 4.831 ( -0.886 0.000 1.476) 1.722 4.885 ( 1.500 0.000 0.186) 1.511 4.969 ( -0.028 0.000 -1.904) 1.905 5.020 ( -0.111 0.000 -0.273) 0.294 5.316 ( 0.548 0.000 -0.226) 0.593 5.343 ( 0.397 0.000 2.525) 2.556 5.372 ( -0.260 0.000 -0.499) 0.562 5.536 ( -0.741 0.000 -1.824) 1.969 5.664 ( 0.682 0.000 -2.345) 2.442 5.693 ( 0.765 0.000 -0.680) 1.024 5.841 ( -0.506 0.000 -0.067) 0.510 5.861 ( -0.802 0.000 1.242) 1.478 6.063 ( -0.541 0.000 0.817) 0.979 6.085 ( -0.303 0.000 1.201) 1.239 6.205 ( 4.035 0.000 2.176) 4.584 6.241 ( -0.211 0.000 -0.129) 0.247 7.649 ( -0.546 0.000 0.003) 0.546 7.652 ( -0.695 0.000 0.174) 0.716 7.982 ( -0.360 0.000 2.738) 2.761 8.197 ( 1.761 0.000 -1.839) 2.546 8.519 ( 0.662 0.000 -0.614) 0.903 8.558 ( 0.312 0.000 -1.513) 1.544 8.632 ( -0.332 0.000 0.884) 0.944 8.643 ( 1.830 0.000 -0.735) 1.972 9.006 ( 6.242 0.000 8.295) 10.381 9.084 ( 0.264 0.000 0.590) 0.646 9.086 ( 1.479 0.000 0.224) 1.496 9.160 ( 1.849 0.000 -1.691) 2.505 9.302 ( -1.309 0.000 1.233) 1.798 9.370 ( 0.068 0.000 -1.194) 1.196 9.473 ( -1.238 0.000 1.187) 1.715 9.565 ( -6.338 0.000 -8.869) 10.901 10.895 ( -1.647 0.000 1.378) 2.147 10.929 ( -0.960 0.000 -0.569) 1.116 10.986 ( -1.854 0.000 -1.119) 2.165 11.052 ( -5.155 0.000 -5.917) 7.848 11.459 ( 1.486 0.000 -0.241) 1.506 11.464 ( 1.431 0.000 0.407) 1.488 11.602 ( 8.485 0.000 5.804) 10.280 11.633 ( 2.594 0.000 0.079) 2.595 ======================= Grid point 54 (25/57) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( -0.181 6.334 8.634) 10.710 0.500 ( 0.747 5.930 14.557) 15.736 0.654 ( 2.682 8.538 1.083) 9.014 0.712 ( 1.334 4.528 0.131) 4.722 0.726 ( 0.399 17.189 -2.943) 17.444 0.783 ( -1.939 1.546 -4.274) 4.941 0.902 ( -1.593 -2.239 4.423) 5.207 0.914 ( -3.665 -1.931 -2.424) 4.800 0.976 ( -0.356 1.114 -0.379) 1.229 0.997 ( 0.651 1.371 -0.432) 1.578 1.028 ( 0.743 -0.291 -1.478) 1.680 1.057 ( 0.821 0.831 0.525) 1.281 1.076 ( 0.374 -1.696 -0.728) 1.883 1.122 ( 0.681 0.028 0.534) 0.865 1.130 ( 0.210 1.035 0.448) 1.148 1.186 ( 0.250 -1.384 -1.356) 1.954 1.215 ( -0.836 -1.578 -0.722) 1.927 1.255 ( 1.292 -0.972 -0.585) 1.719 1.281 ( -0.891 -0.456 0.461) 1.102 1.337 ( -0.350 -1.624 -0.499) 1.735 1.393 ( 2.376 -0.226 1.572) 2.858 1.432 ( -0.065 0.215 -0.298) 0.374 1.464 ( 1.259 -0.269 -2.940) 3.209 1.493 ( -0.081 0.339 -2.854) 2.876 1.548 ( -0.401 2.193 -3.033) 3.764 1.587 ( 0.816 -1.932 -2.149) 3.003 1.649 ( 2.113 -2.357 2.236) 3.875 1.710 ( 0.143 -1.174 -0.558) 1.308 1.982 ( 0.586 -1.280 1.053) 1.758 2.004 ( 0.349 -1.253 0.313) 1.337 2.033 ( -1.331 0.847 -0.873) 1.803 2.076 ( -0.543 -1.496 -1.433) 2.141 2.227 ( 0.162 -0.314 1.925) 1.957 2.282 ( 0.261 -0.225 -0.507) 0.613 2.348 ( -0.204 3.086 0.784) 3.190 2.369 ( -0.063 -7.189 2.349) 7.564 2.448 ( 0.876 -6.420 -0.770) 6.525 2.464 ( 0.037 3.986 -2.723) 4.828 2.563 ( -0.530 -2.973 0.854) 3.138 2.600 ( 0.915 -0.416 -0.827) 1.301 2.813 ( -1.331 4.257 -0.023) 4.460 2.851 ( 1.167 5.541 -1.720) 5.918 3.141 ( 0.613 -8.527 -0.323) 8.555 3.164 ( 0.345 -6.430 -1.134) 6.539 3.292 ( 0.075 -0.767 1.848) 2.002 3.324 ( -1.715 -1.208 0.806) 2.248 3.353 ( -0.997 -0.540 2.154) 2.434 3.403 ( -1.099 -2.905 0.003) 3.106 3.598 ( -0.659 8.107 0.602) 8.156 3.638 ( 1.826 4.752 -0.998) 5.188 3.763 ( -0.014 -1.410 3.983) 4.226 3.903 ( -0.630 -2.976 -1.599) 3.437 4.106 ( 0.908 -0.838 1.654) 2.065 4.124 ( 0.252 -0.102 0.764) 0.811 4.220 ( -0.229 3.617 -0.813) 3.714 4.263 ( -0.938 0.370 -0.593) 1.170 4.966 ( 0.839 4.110 0.844) 4.279 5.036 ( 0.374 4.042 -1.822) 4.450 5.054 ( -1.815 3.794 0.353) 4.221 5.177 ( 1.038 3.716 -3.771) 5.395 5.365 ( 0.317 3.226 -0.303) 3.255 5.401 ( -1.116 2.769 -0.822) 3.097 5.453 ( 0.314 -3.174 -1.380) 3.476 5.494 ( 3.019 5.714 -8.755) 10.882 5.673 ( 1.219 1.307 -0.045) 1.788 5.693 ( -0.465 0.411 -0.798) 1.011 5.802 ( -0.567 -2.540 0.750) 2.709 5.823 ( 0.250 -2.860 -0.057) 2.871 6.071 ( 0.210 0.596 0.989) 1.174 6.086 ( -0.517 0.403 0.596) 0.886 6.193 ( -0.502 -1.285 1.799) 2.267 6.244 ( -0.481 -1.669 -0.631) 1.848 7.721 ( 0.348 7.422 1.202) 7.527 7.984 ( 0.243 -1.670 3.869) 4.221 8.030 ( 1.414 14.963 -15.980) 21.937 8.202 ( -0.292 0.214 -3.896) 3.913 8.534 ( -1.468 -0.082 -0.625) 1.598 8.563 ( 1.115 2.615 -2.381) 3.708 8.588 ( -2.364 -1.650 0.537) 2.932 8.654 ( 0.213 -0.345 -2.421) 2.455 9.038 ( -0.871 -2.282 3.057) 3.913 9.061 ( -0.196 -2.467 1.846) 3.088 9.131 ( -0.678 -0.678 -0.052) 0.960 9.162 ( 0.688 -1.541 -0.902) 1.913 9.341 ( -0.287 2.844 0.637) 2.929 9.404 ( -0.406 2.162 -1.277) 2.543 9.433 ( 2.797 -0.748 0.354) 2.916 9.478 ( 1.707 0.124 -1.310) 2.155 10.881 ( -0.732 -0.219 1.388) 1.585 10.890 ( -2.932 -0.760 1.140) 3.236 10.924 ( 0.405 0.365 -0.541) 0.768 10.956 ( 0.334 -0.840 -1.126) 1.444 11.470 ( 0.186 0.053 0.935) 0.955 11.500 ( -0.126 1.665 -0.148) 1.676 11.554 ( -1.192 -5.364 5.125) 7.514 11.626 ( -0.134 -2.713 -0.120) 2.719 ======================= Grid point 55 (26/57) ======================= q-point: ( 0.11 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 6.971 5.542 7.304) 11.518 0.598 ( 2.596 10.855 5.855) 12.603 0.697 ( 1.734 10.212 -2.199) 10.589 0.721 ( 1.423 6.405 -5.559) 8.600 0.794 ( 7.283 5.989 3.681) 10.122 0.839 ( 4.022 -3.011 -0.471) 5.046 0.868 ( 3.262 -4.782 1.582) 6.001 0.937 ( 3.330 0.840 5.168) 6.206 0.994 ( 2.802 1.167 -2.082) 3.681 1.025 ( 1.773 0.758 0.006) 1.928 1.048 ( 1.570 0.478 -1.331) 2.113 1.082 ( 1.287 0.517 0.990) 1.705 1.113 ( 2.885 -0.513 -0.669) 3.005 1.136 ( 1.572 0.027 0.352) 1.611 1.150 ( 0.971 -0.067 -0.291) 1.016 1.195 ( 1.484 -1.515 -1.590) 2.651 1.209 ( 1.799 -1.555 -1.468) 2.794 1.273 ( -0.225 -0.143 0.709) 0.758 1.286 ( 1.625 -0.531 -0.647) 1.828 1.329 ( 0.003 0.912 0.061) 0.914 1.407 ( -2.022 0.848 -1.871) 2.882 1.417 ( -1.164 -1.379 -0.272) 1.824 1.468 ( 1.519 0.806 -1.775) 2.472 1.488 ( 0.328 -2.032 0.238) 2.072 1.521 ( 0.088 1.271 -3.160) 3.408 1.584 ( -0.163 -0.207 -1.930) 1.948 1.695 ( 1.323 -3.983 -1.310) 4.396 1.727 ( 2.087 -3.161 -0.468) 3.816 1.965 ( -2.635 0.695 0.834) 2.850 2.005 ( 0.297 1.376 -2.596) 2.953 2.018 ( 0.561 -1.240 1.203) 1.817 2.077 ( 0.699 -1.066 -0.236) 1.296 2.225 ( -0.892 -0.903 0.708) 1.453 2.290 ( 0.738 0.538 -0.127) 0.922 2.348 ( 0.232 3.209 0.735) 3.300 2.368 ( -1.182 -6.427 1.540) 6.714 2.449 ( 0.353 -3.670 -0.037) 3.687 2.470 ( 1.092 0.590 -2.742) 3.009 2.567 ( 0.816 -3.118 0.746) 3.309 2.624 ( 1.605 -1.235 -0.465) 2.078 2.800 ( 0.234 4.232 -0.513) 4.269 2.880 ( 2.483 4.935 -0.294) 5.532 3.161 ( 2.004 -8.647 -0.526) 8.892 3.175 ( 0.897 -7.064 -0.432) 7.134 3.320 ( 1.109 -0.593 1.637) 2.064 3.329 ( 2.673 0.082 0.557) 2.732 3.367 ( 1.481 -1.725 1.915) 2.973 3.422 ( 2.699 -2.356 -0.694) 3.650 3.608 ( 1.546 7.141 0.205) 7.309 3.686 ( 3.659 5.148 -0.982) 6.392 3.789 ( 0.635 -1.482 4.028) 4.339 3.888 ( -0.117 -1.619 -1.736) 2.377 4.136 ( 1.741 -0.102 -0.042) 1.744 4.149 ( 1.639 -0.378 0.359) 1.720 4.217 ( 0.035 2.824 -0.168) 2.830 4.250 ( 0.384 -0.165 -0.162) 0.448 4.980 ( 0.179 3.071 0.533) 3.122 5.014 ( -1.309 4.027 -0.321) 4.246 5.028 ( -1.282 4.887 -1.825) 5.372 5.132 ( -3.436 6.807 -1.912) 7.861 5.340 ( -2.333 3.675 -0.449) 4.376 5.380 ( -0.776 1.906 0.333) 2.085 5.425 ( -0.850 -2.017 -2.698) 3.475 5.491 ( -0.260 1.850 -1.955) 2.704 5.674 ( -1.035 -0.092 -1.073) 1.494 5.709 ( 2.105 2.301 -1.183) 3.335 5.785 ( -1.320 -2.855 0.568) 3.196 5.840 ( 1.141 -2.590 0.321) 2.848 6.080 ( 0.216 0.514 0.670) 0.871 6.087 ( 0.011 0.401 0.987) 1.065 6.186 ( -1.051 -1.127 1.669) 2.272 6.221 ( -1.265 -1.103 -0.514) 1.755 7.733 ( 0.180 7.409 2.236) 7.741 7.898 ( -5.573 13.884 -8.518) 17.215 8.012 ( 0.257 -1.798 3.912) 4.314 8.156 ( -2.229 -0.468 -4.035) 4.634 8.516 ( -0.233 0.022 -0.770) 0.805 8.548 ( -0.152 -0.515 -0.687) 0.872 8.585 ( 0.047 -0.028 1.277) 1.278 8.623 ( -2.392 -0.250 -1.185) 2.681 9.009 ( -2.930 -0.221 4.219) 5.142 9.058 ( -0.671 -2.037 1.515) 2.626 9.104 ( -1.522 0.003 -0.141) 1.528 9.159 ( -1.219 -1.622 -1.229) 2.372 9.343 ( 0.237 2.983 0.784) 3.094 9.408 ( 1.145 2.094 -0.588) 2.458 9.438 ( 0.533 0.366 -0.748) 0.989 9.571 ( 4.792 -3.715 -4.422) 7.505 10.887 ( 1.519 -0.007 0.750) 1.694 10.910 ( 2.666 -1.010 0.786) 2.957 10.954 ( 2.796 0.410 0.140) 2.830 10.973 ( 2.008 -0.535 -1.283) 2.442 11.462 ( -1.561 0.743 0.642) 1.844 11.479 ( -2.019 0.991 0.029) 2.249 11.531 ( -2.981 -2.693 4.260) 5.856 11.596 ( -2.938 -2.783 -0.312) 4.059 ======================= Grid point 56 (27/57) ======================= q-point: ( 0.22 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 5.908 5.942 2.223) 8.669 0.664 ( 3.127 9.081 4.241) 10.499 0.728 ( 2.190 10.424 0.115) 10.652 0.739 ( 3.634 7.841 -6.458) 10.789 0.875 ( 3.233 -4.117 -0.659) 5.276 0.932 ( 4.697 -0.031 1.927) 5.077 0.963 ( 3.105 -2.948 1.408) 4.507 1.022 ( -0.512 1.109 -0.417) 1.291 1.033 ( 2.719 -1.191 -3.037) 4.247 1.068 ( 2.480 1.140 0.974) 2.898 1.089 ( 2.111 -0.240 0.321) 2.149 1.103 ( 1.021 0.602 1.226) 1.705 1.138 ( 1.461 -0.924 -0.108) 1.732 1.177 ( 3.030 0.452 1.626) 3.468 1.201 ( 3.312 -0.862 -0.033) 3.422 1.229 ( 2.841 -0.963 -1.012) 3.166 1.250 ( 1.746 0.731 -1.405) 2.357 1.274 ( 0.619 -1.543 0.538) 1.747 1.303 ( 1.579 2.346 0.012) 2.828 1.352 ( 1.275 0.229 -2.310) 2.649 1.360 ( 1.038 1.960 0.453) 2.264 1.410 ( 1.022 -2.401 0.068) 2.611 1.484 ( -0.783 -0.702 -0.268) 1.085 1.497 ( 0.965 0.484 -0.356) 1.137 1.527 ( 1.275 -1.824 -1.067) 2.468 1.581 ( 1.679 -0.217 0.477) 1.759 1.719 ( 0.977 -3.633 -2.198) 4.357 1.749 ( 2.550 -0.178 -2.590) 3.639 1.941 ( -0.116 1.155 -0.373) 1.219 2.007 ( 1.117 0.718 -2.500) 2.831 2.024 ( -0.398 -0.671 0.670) 1.029 2.088 ( 0.419 -1.681 0.205) 1.745 2.216 ( -0.001 -0.114 0.008) 0.114 2.306 ( 1.108 1.451 -0.116) 1.829 2.351 ( -0.053 -2.695 0.619) 2.766 2.378 ( 1.704 1.286 1.025) 2.368 2.468 ( 1.066 -2.931 0.974) 3.267 2.472 ( 1.138 -0.514 -3.176) 3.413 2.594 ( 1.415 -3.397 0.560) 3.722 2.644 ( 0.743 -1.203 -0.192) 1.427 2.819 ( 1.935 3.719 -0.336) 4.206 2.933 ( 2.947 3.728 0.607) 4.791 3.185 ( 0.125 -7.687 0.622) 7.713 3.207 ( 3.107 -8.530 -0.998) 9.133 3.364 ( 2.798 -0.460 1.551) 3.232 3.391 ( 3.374 -0.816 0.176) 3.476 3.420 ( 3.301 -1.181 0.749) 3.585 3.471 ( 2.787 -1.837 -0.987) 3.481 3.656 ( 3.479 5.493 -0.149) 6.504 3.753 ( 3.806 5.046 -0.732) 6.363 3.824 ( 1.475 -0.840 2.221) 2.795 3.881 ( -0.131 0.254 -0.288) 0.406 4.167 ( 1.707 -0.206 -0.889) 1.935 4.171 ( 1.470 0.440 -1.889) 2.433 4.237 ( 2.162 2.944 0.794) 3.738 4.276 ( 1.801 0.176 0.871) 2.009 4.961 ( -1.590 2.655 -1.535) 3.454 4.982 ( -1.543 5.487 -2.685) 6.300 5.015 ( 0.313 3.591 2.032) 4.138 5.075 ( -2.082 6.896 0.821) 7.250 5.315 ( -0.367 2.400 0.768) 2.547 5.361 ( -1.260 2.482 0.328) 2.803 5.408 ( -0.055 -2.207 -1.778) 2.835 5.483 ( -0.456 1.274 0.825) 1.585 5.648 ( -1.184 -0.583 -1.278) 1.837 5.725 ( 0.338 2.205 -1.465) 2.669 5.769 ( -0.701 -3.509 1.159) 3.761 5.860 ( 0.804 -2.751 0.235) 2.876 6.078 ( -1.744 0.295 1.102) 2.084 6.082 ( -0.509 0.265 0.544) 0.791 6.171 ( -1.412 -0.696 1.434) 2.129 6.199 ( -0.704 -0.882 -1.082) 1.563 7.748 ( 0.198 6.614 1.224) 6.729 7.799 ( -2.165 10.140 -2.566) 10.682 8.030 ( -0.255 -2.393 2.786) 3.681 8.099 ( -1.851 -1.236 -2.276) 3.183 8.507 ( -0.232 0.313 -1.581) 1.629 8.544 ( -1.341 0.280 -0.582) 1.489 8.571 ( -1.412 -1.075 -0.028) 1.775 8.591 ( -0.616 -0.779 1.910) 2.153 8.985 ( -1.954 0.574 3.680) 4.206 9.044 ( -1.490 -1.810 1.044) 2.567 9.066 ( -2.407 -0.374 -0.506) 2.488 9.112 ( -2.524 -1.492 -2.100) 3.607 9.359 ( 1.155 2.800 0.598) 3.087 9.436 ( 1.937 3.076 -0.716) 3.705 9.461 ( 1.834 -0.852 0.558) 2.098 9.600 ( 1.424 -3.120 -4.111) 5.354 10.924 ( 2.003 0.063 0.565) 2.083 10.966 ( 2.661 -1.755 0.334) 3.205 11.007 ( 2.591 0.237 -0.714) 2.698 11.021 ( 3.472 0.136 -0.238) 3.483 11.418 ( -3.054 0.831 0.012) 3.165 11.439 ( -2.421 0.285 0.952) 2.617 11.496 ( -2.681 -1.167 2.825) 4.065 11.523 ( -4.369 -2.129 -0.957) 4.954 ======================= Grid point 57 (28/57) ======================= q-point: ( 0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 2.357 10.542 -1.409) 10.894 0.762 ( 3.659 0.400 4.396) 5.733 0.774 ( 2.496 8.857 0.663) 9.226 0.790 ( 4.416 7.394 -4.891) 9.904 0.932 ( 1.428 0.005 -0.618) 1.556 0.968 ( 1.501 -1.586 0.446) 2.228 0.999 ( 0.485 -0.307 1.124) 1.262 1.034 ( 0.955 1.946 0.284) 2.186 1.064 ( 1.234 -0.912 -1.634) 2.242 1.072 ( 0.063 -1.138 -1.069) 1.563 1.094 ( -0.219 1.124 1.850) 2.176 1.118 ( -0.020 -0.108 -0.401) 0.416 1.157 ( 0.581 -0.553 -1.091) 1.354 1.195 ( -1.320 -1.839 0.756) 2.387 1.228 ( 0.696 0.410 -0.911) 1.217 1.252 ( 1.225 -1.540 -0.695) 2.087 1.296 ( 2.077 1.362 -2.097) 3.250 1.309 ( 1.232 -0.862 0.361) 1.547 1.345 ( 3.182 1.441 -1.350) 3.745 1.399 ( 2.802 1.711 2.179) 3.941 1.415 ( 2.604 -0.670 0.096) 2.690 1.440 ( 1.062 -1.355 -0.191) 1.733 1.451 ( 0.165 -3.179 -0.728) 3.265 1.508 ( 0.482 -1.309 0.061) 1.396 1.587 ( 3.107 1.846 2.374) 4.325 1.636 ( 4.415 -0.628 0.410) 4.478 1.706 ( -0.523 -0.389 -3.624) 3.682 1.799 ( 2.922 -0.920 -1.377) 3.359 1.947 ( 0.856 0.918 -0.486) 1.346 2.010 ( -0.364 -2.438 -0.097) 2.467 2.023 ( 1.291 2.078 -2.458) 3.468 2.095 ( 0.326 -1.480 0.019) 1.516 2.230 ( 1.328 0.875 0.348) 1.628 2.321 ( 0.519 3.222 -0.196) 3.269 2.380 ( 2.622 -3.100 1.025) 4.187 2.413 ( 1.585 0.900 0.299) 1.847 2.471 ( 0.625 1.327 -2.163) 2.613 2.504 ( 1.646 -3.959 0.693) 4.344 2.618 ( 1.174 -2.748 -0.346) 3.008 2.651 ( -0.041 -1.455 0.182) 1.467 2.863 ( 2.643 2.939 0.652) 4.006 2.984 ( 2.158 2.888 0.417) 3.629 3.188 ( -0.279 -8.044 1.359) 8.163 3.255 ( 2.503 -7.989 -1.451) 8.497 3.427 ( 2.939 -0.649 1.355) 3.300 3.448 ( 2.770 -1.739 -0.129) 3.273 3.480 ( 2.638 -0.133 -0.158) 2.646 3.511 ( 1.917 -2.174 -0.559) 2.952 3.724 ( 3.817 4.505 -0.375) 5.916 3.809 ( 2.491 4.622 -0.729) 5.300 3.855 ( 1.270 0.568 -0.564) 1.501 3.884 ( -0.214 1.297 2.482) 2.809 4.189 ( 1.857 0.703 -0.785) 2.135 4.209 ( 2.558 -0.469 -0.218) 2.610 4.284 ( 2.258 2.574 0.347) 3.442 4.312 ( 1.618 1.388 0.172) 2.139 4.928 ( -0.726 3.713 -2.176) 4.365 4.956 ( -0.567 3.064 -0.839) 3.227 5.030 ( 0.223 3.649 0.911) 3.768 5.057 ( -0.615 5.716 1.415) 5.920 5.320 ( 0.005 2.441 0.554) 2.503 5.347 ( -0.089 2.945 0.243) 2.957 5.403 ( 0.130 -1.408 -0.720) 1.587 5.476 ( -0.925 0.720 1.099) 1.607 5.622 ( -0.848 -1.010 -1.093) 1.713 5.713 ( -0.662 1.860 -1.897) 2.738 5.773 ( 0.271 -3.862 1.870) 4.300 5.870 ( 0.168 -3.101 -0.063) 3.106 6.038 ( -2.740 0.581 1.099) 3.009 6.068 ( -1.290 -0.211 0.833) 1.551 6.150 ( -1.416 -0.270 1.230) 1.895 6.185 ( -0.289 -1.021 -1.218) 1.615 7.744 ( 0.042 5.764 -1.426) 5.938 7.784 ( -0.106 7.915 1.013) 7.980 8.028 ( -0.395 -2.799 0.201) 2.833 8.073 ( -0.894 -1.023 0.428) 1.425 8.493 ( -1.695 1.129 -0.937) 2.241 8.494 ( -1.476 0.906 -0.593) 1.831 8.569 ( 0.229 -1.667 0.256) 1.702 8.586 ( -0.761 -1.545 1.317) 2.168 8.966 ( -1.795 0.545 2.658) 3.253 9.013 ( -2.274 -1.281 0.689) 2.699 9.022 ( -1.567 -0.527 -0.920) 1.893 9.062 ( -1.615 -1.353 -2.101) 2.976 9.386 ( 1.229 2.573 0.803) 2.962 9.466 ( 1.806 2.877 -1.418) 3.681 9.498 ( 1.370 -1.521 1.677) 2.646 9.604 ( 1.076 -2.326 -2.989) 3.937 10.961 ( 1.660 0.128 0.369) 1.706 11.005 ( 1.488 -1.667 -0.159) 2.240 11.048 ( 2.011 0.458 -0.202) 2.073 11.075 ( 2.226 0.125 0.285) 2.248 11.365 ( -2.643 -0.039 0.278) 2.658 11.402 ( -1.810 0.293 0.643) 1.943 11.437 ( -3.792 -0.942 -0.765) 3.981 11.464 ( -2.118 -0.754 1.109) 2.507 ======================= Grid point 58 (29/57) ======================= q-point: ( 0.44 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 1.691 10.773 0.397) 10.912 0.810 ( 0.641 8.811 -1.417) 8.947 0.817 ( 0.413 0.513 1.796) 1.912 0.835 ( 2.334 0.199 -0.027) 2.342 0.940 ( 1.204 2.850 -0.779) 3.191 0.988 ( -0.473 0.610 1.373) 1.575 1.021 ( -0.983 0.918 -1.121) 1.751 1.037 ( 2.310 -0.275 -0.028) 2.327 1.065 ( -1.221 0.459 0.673) 1.468 1.077 ( 0.973 0.220 -1.028) 1.432 1.093 ( -1.023 1.929 -1.131) 2.459 1.125 ( 1.840 -0.144 -0.029) 1.846 1.154 ( -0.292 -0.630 -0.317) 0.763 1.184 ( -0.073 -2.731 1.725) 3.231 1.235 ( 0.459 1.908 -1.722) 2.610 1.262 ( 0.819 -2.016 -1.231) 2.500 1.299 ( -0.732 -2.169 -0.023) 2.289 1.327 ( 0.910 1.241 -0.630) 1.663 1.374 ( -0.176 -0.978 -1.093) 1.477 1.413 ( 1.001 1.524 0.504) 1.891 1.434 ( 0.323 -0.145 1.457) 1.499 1.480 ( 1.940 -1.499 -0.057) 2.452 1.481 ( 0.650 -1.664 -0.861) 1.983 1.517 ( 0.223 -1.923 0.154) 1.942 1.614 ( 0.138 2.796 -2.165) 3.539 1.665 ( -1.719 1.454 -2.896) 3.668 1.735 ( 3.931 -1.410 2.443) 4.838 1.818 ( -0.271 -1.823 -1.132) 2.163 1.962 ( 0.463 1.278 0.233) 1.379 2.014 ( 0.970 -2.352 0.114) 2.547 2.040 ( 1.758 1.689 -2.389) 3.413 2.097 ( -0.235 -0.869 -0.321) 0.955 2.258 ( 1.153 1.229 0.770) 1.853 2.324 ( -0.022 4.196 -0.487) 4.224 2.430 ( 0.656 -4.678 0.764) 4.785 2.440 ( 1.985 1.270 0.954) 2.543 2.470 ( 0.263 1.765 -1.859) 2.577 2.523 ( -0.033 -3.164 0.377) 3.186 2.637 ( 1.112 -1.822 -0.655) 2.233 2.644 ( -0.687 -2.229 0.141) 2.337 2.912 ( 1.693 2.056 2.001) 3.331 3.009 ( 0.373 2.740 -0.328) 2.784 3.189 ( -0.476 -8.575 1.946) 8.806 3.282 ( 1.259 -6.886 -1.741) 7.213 3.475 ( 1.621 -0.625 0.678) 1.865 3.487 ( 1.238 -1.960 0.111) 2.321 3.510 ( 0.859 0.029 -0.479) 0.984 3.531 ( 0.474 -2.875 -0.619) 2.978 3.783 ( 2.353 4.017 0.033) 4.655 3.834 ( 0.697 4.137 -0.906) 4.293 3.873 ( 0.912 2.232 0.169) 2.417 3.883 ( -1.113 1.362 1.685) 2.436 4.224 ( 1.676 0.936 0.755) 2.062 4.254 ( 1.904 -0.536 0.971) 2.203 4.316 ( 0.949 2.151 -0.039) 2.352 4.330 ( 0.185 1.980 -0.668) 2.098 4.914 ( 0.149 2.717 -1.724) 3.221 4.943 ( -0.690 1.938 -1.068) 2.318 5.035 ( 0.374 4.248 0.592) 4.305 5.057 ( -0.386 5.556 1.066) 5.671 5.317 ( -0.223 3.702 0.284) 3.720 5.353 ( 0.285 3.255 -0.659) 3.333 5.402 ( -0.032 -1.130 0.335) 1.179 5.455 ( -1.531 -0.175 -0.254) 1.562 5.614 ( 0.393 -1.067 -0.081) 1.140 5.687 ( -0.907 1.235 -2.246) 2.719 5.792 ( 0.549 -3.732 2.076) 4.306 5.867 ( -0.260 -3.404 -0.413) 3.438 6.006 ( -1.063 0.842 1.801) 2.255 6.050 ( -0.979 -0.503 0.940) 1.448 6.135 ( -0.673 0.116 1.023) 1.230 6.179 ( 0.357 -1.171 -0.948) 1.548 7.749 ( 0.934 5.511 -0.404) 5.604 7.780 ( -0.773 6.937 0.049) 6.980 8.028 ( 0.106 -2.395 0.549) 2.460 8.059 ( -0.672 -1.165 -0.000) 1.345 8.454 ( -1.363 1.255 0.283) 1.875 8.485 ( 0.317 1.483 -1.414) 2.074 8.568 ( -0.991 -1.764 1.408) 2.465 8.585 ( 0.674 -2.012 -0.097) 2.124 8.945 ( -1.552 0.356 1.655) 2.296 8.981 ( -1.291 -1.043 0.251) 1.678 9.000 ( -0.431 -0.418 -0.545) 0.811 9.037 ( -0.018 -1.166 -1.867) 2.201 9.407 ( 0.416 2.349 1.063) 2.612 9.483 ( 0.719 1.979 -1.608) 2.649 9.523 ( 0.328 -1.059 1.666) 2.001 9.613 ( 1.155 -2.070 -2.209) 3.240 10.985 ( 0.658 0.189 0.307) 0.750 11.020 ( 0.331 -0.889 -0.604) 1.125 11.076 ( 1.009 -0.067 0.444) 1.105 11.104 ( 0.784 -0.144 0.359) 0.874 11.328 ( -1.260 -0.140 0.227) 1.288 11.380 ( -1.845 0.130 -1.015) 2.110 11.387 ( -0.063 -0.305 0.970) 1.018 11.437 ( -1.175 -0.591 0.337) 1.358 ======================= Grid point 59 (30/57) ======================= q-point: (-0.44 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -0.189 11.468 0.816) 11.499 0.780 ( -2.353 7.741 -1.535) 8.235 0.787 ( -4.142 3.130 1.634) 5.443 0.889 ( 2.721 -2.120 1.396) 3.721 0.934 ( -2.876 2.326 -1.159) 3.876 0.973 ( 0.550 0.691 -0.539) 1.035 1.018 ( -0.184 1.871 -0.980) 2.120 1.041 ( -1.361 0.169 0.510) 1.463 1.050 ( -0.328 0.110 0.194) 0.396 1.066 ( -0.561 -1.238 -1.767) 2.229 1.098 ( 0.906 1.147 0.277) 1.487 1.137 ( -0.475 -1.566 -0.919) 1.877 1.166 ( 1.655 0.034 0.245) 1.673 1.205 ( 0.780 -0.535 1.591) 1.851 1.230 ( 0.109 2.099 -1.904) 2.836 1.278 ( 0.767 -2.633 -1.061) 2.941 1.284 ( -0.648 -2.096 0.241) 2.207 1.325 ( 0.145 -0.612 -1.926) 2.026 1.371 ( -0.225 1.466 2.599) 2.992 1.430 ( -2.647 1.316 -2.111) 3.632 1.437 ( -1.514 0.912 0.910) 1.988 1.455 ( 0.880 0.547 1.154) 1.551 1.486 ( -0.952 -2.004 -1.395) 2.620 1.509 ( -1.015 -1.245 -0.146) 1.613 1.582 ( -2.012 -0.908 -0.641) 2.299 1.630 ( -1.510 2.538 -2.324) 3.758 1.776 ( -0.525 -2.239 0.489) 2.351 1.805 ( 0.396 -1.516 -0.836) 1.776 1.957 ( -0.767 1.160 -0.298) 1.423 2.036 ( 0.596 -2.120 0.888) 2.375 2.057 ( 1.002 1.743 -2.204) 2.983 2.084 ( -0.681 -1.266 -0.549) 1.539 2.272 ( -0.147 0.703 1.115) 1.327 2.312 ( -1.003 3.756 -1.084) 4.036 2.425 ( -1.404 -3.814 1.170) 4.230 2.445 ( -1.319 2.625 -0.614) 3.001 2.475 ( -0.638 -1.397 0.115) 1.540 2.522 ( 0.850 -1.191 -0.331) 1.500 2.626 ( -1.050 -2.274 -0.373) 2.532 2.648 ( 0.040 -1.879 -0.156) 1.886 2.937 ( -0.242 1.480 2.653) 3.048 2.992 ( -1.811 3.300 -0.945) 3.881 3.186 ( -0.945 -8.897 1.786) 9.123 3.286 ( 0.021 -7.007 -1.629) 7.194 3.476 ( -2.021 -0.602 0.609) 2.195 3.498 ( 0.080 -1.834 0.310) 1.861 3.507 ( -1.079 -0.456 -0.431) 1.249 3.533 ( 0.316 -2.154 -0.808) 2.322 3.797 ( -1.046 3.861 0.382) 4.018 3.819 ( -2.261 3.462 -1.177) 4.299 3.851 ( -1.969 2.705 1.003) 3.493 3.906 ( 1.795 1.227 0.796) 2.315 4.250 ( 0.490 1.487 1.515) 2.179 4.280 ( 0.275 0.173 1.272) 1.312 4.306 ( -2.144 2.059 -1.382) 3.278 4.313 ( -1.279 1.360 -0.398) 1.909 4.911 ( -0.513 1.465 -1.446) 2.121 4.923 ( 0.314 1.417 -1.111) 1.828 5.037 ( -1.299 5.739 0.567) 5.912 5.063 ( 1.294 5.597 0.828) 5.804 5.319 ( 0.222 4.153 0.428) 4.181 5.340 ( -1.046 3.370 -0.799) 3.618 5.411 ( 0.387 -0.337 0.536) 0.742 5.436 ( 0.269 -1.410 -0.346) 1.476 5.628 ( 0.802 -0.782 0.275) 1.154 5.662 ( -0.491 0.399 -2.380) 2.463 5.808 ( 0.088 -3.324 2.127) 3.948 5.858 ( -0.368 -3.341 -0.712) 3.436 6.019 ( 1.181 0.607 1.875) 2.298 6.046 ( 0.196 -0.304 0.957) 1.024 6.137 ( 0.348 0.501 0.585) 0.846 6.190 ( 1.138 -1.224 -0.657) 1.796 7.751 ( -1.511 5.624 -0.453) 5.841 7.776 ( 1.453 6.850 0.097) 7.003 8.018 ( -1.530 -1.853 0.452) 2.445 8.067 ( 1.645 -1.542 0.095) 2.257 8.448 ( 0.674 0.786 -0.019) 1.035 8.495 ( 1.401 1.965 -1.113) 2.657 8.555 ( -0.853 -2.115 0.939) 2.466 8.602 ( 0.979 -1.629 0.389) 1.940 8.927 ( -1.106 0.369 1.204) 1.676 8.970 ( 0.031 -1.406 0.176) 1.418 9.004 ( 1.073 -0.177 -0.337) 1.138 9.043 ( 1.555 -1.053 -1.557) 2.439 9.409 ( -0.724 2.268 1.153) 2.645 9.476 ( -0.647 1.590 -1.451) 2.248 9.525 ( -0.780 -0.381 1.215) 1.493 9.623 ( 1.064 -2.354 -2.016) 3.277 10.987 ( -0.634 0.364 0.472) 0.870 11.012 ( -0.777 -0.134 -0.791) 1.117 11.090 ( -0.089 -0.766 0.819) 1.125 11.109 ( -0.134 -0.905 -0.004) 0.915 11.325 ( 0.623 0.379 0.546) 0.911 11.359 ( 0.180 0.785 -0.930) 1.230 11.403 ( 0.766 -1.019 0.941) 1.584 11.433 ( 1.162 -0.574 -0.021) 1.296 ======================= Grid point 60 (31/57) ======================= q-point: (-0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -8.275 6.866 0.587) 10.769 0.717 ( -3.545 12.907 -1.954) 13.527 0.750 ( -1.775 10.362 1.608) 10.635 0.868 ( -2.754 -1.196 -2.025) 3.622 0.924 ( -0.340 -2.210 1.820) 2.883 0.995 ( 0.199 0.177 0.792) 0.835 0.999 ( -0.033 2.379 -1.073) 2.610 1.013 ( -1.344 -0.429 -0.399) 1.466 1.030 ( -1.477 -2.401 -2.952) 4.081 1.056 ( -0.391 -0.934 0.431) 1.100 1.108 ( -0.907 -1.196 0.065) 1.502 1.124 ( -0.264 0.930 0.351) 1.028 1.177 ( -1.281 1.429 -1.818) 2.643 1.205 ( -0.125 -1.341 0.054) 1.347 1.231 ( -3.820 0.838 3.517) 5.260 1.243 ( -1.936 1.551 -1.483) 2.891 1.274 ( -0.705 -1.088 -0.166) 1.307 1.306 ( -0.128 0.287 -2.037) 2.061 1.369 ( -2.711 0.094 -0.661) 2.792 1.388 ( 0.443 -0.152 2.408) 2.453 1.404 ( -1.614 -0.293 -0.176) 1.650 1.441 ( -1.558 -1.582 -0.681) 2.323 1.469 ( -2.512 -0.576 1.034) 2.777 1.493 ( -0.768 -0.070 -0.938) 1.214 1.561 ( 0.384 -0.915 0.249) 1.023 1.580 ( -1.712 1.287 -1.319) 2.515 1.755 ( -1.296 -1.365 -1.276) 2.274 1.791 ( -2.123 -0.988 -1.069) 2.574 1.944 ( -0.218 -0.293 -0.825) 0.902 2.028 ( -1.204 -2.194 0.152) 2.508 2.059 ( 0.140 1.077 -1.742) 2.053 2.080 ( 0.520 -1.395 -0.348) 1.529 2.265 ( -1.274 -0.512 1.113) 1.767 2.280 ( -1.442 2.649 -1.308) 3.287 2.393 ( -2.878 -4.177 1.515) 5.294 2.406 ( -2.077 1.561 -0.062) 2.599 2.448 ( -1.285 -0.441 -1.238) 1.838 2.540 ( 0.408 -0.511 0.012) 0.654 2.605 ( -0.789 -1.328 -0.756) 1.720 2.635 ( -1.385 -1.900 0.230) 2.362 2.926 ( -2.014 2.610 -0.006) 3.297 2.943 ( -2.938 2.943 1.250) 4.342 3.171 ( -1.263 -8.655 0.937) 8.797 3.264 ( -1.617 -8.570 -1.201) 8.804 3.427 ( -3.587 0.031 1.325) 3.825 3.468 ( -2.392 0.791 -0.433) 2.556 3.492 ( -1.331 -2.713 0.587) 3.078 3.525 ( -0.848 -1.902 -0.932) 2.282 3.743 ( -4.188 3.476 -0.924) 5.520 3.762 ( -3.194 3.562 0.207) 4.789 3.820 ( -2.072 2.890 0.633) 3.612 3.936 ( 0.761 -0.372 0.883) 1.224 4.238 ( -3.733 1.508 -1.980) 4.487 4.254 ( -1.628 1.518 -0.535) 2.289 4.269 ( -1.616 1.861 0.898) 2.624 4.282 ( -1.352 1.037 1.075) 2.014 4.898 ( 0.669 2.861 -1.886) 3.491 4.942 ( 1.469 0.914 -0.170) 1.738 5.015 ( -0.742 6.680 0.311) 6.728 5.091 ( 0.934 5.038 1.014) 5.223 5.324 ( -0.298 2.857 0.219) 2.880 5.330 ( 0.702 3.917 0.656) 4.033 5.410 ( 0.040 1.136 -1.163) 1.626 5.463 ( 1.776 -2.551 1.441) 3.426 5.643 ( 0.759 -0.854 -0.357) 1.197 5.651 ( 0.696 0.067 -1.875) 2.001 5.816 ( -0.286 -3.050 1.904) 3.607 5.847 ( -0.436 -3.047 -0.707) 3.158 6.050 ( 1.220 0.467 1.076) 1.692 6.065 ( 1.045 0.243 1.118) 1.549 6.150 ( 0.759 0.890 0.181) 1.184 6.211 ( 1.324 -1.163 -0.469) 1.823 7.716 ( -1.637 5.279 -0.690) 5.570 7.812 ( 2.221 8.392 0.213) 8.684 7.991 ( -1.389 -1.917 0.337) 2.392 8.108 ( 2.532 -1.042 0.327) 2.757 8.474 ( 2.048 0.058 -0.816) 2.205 8.523 ( 1.969 1.970 -0.662) 2.863 8.551 ( 0.321 -2.053 0.648) 2.177 8.620 ( 0.522 -1.103 0.928) 1.533 8.918 ( -0.527 0.507 1.573) 1.734 8.982 ( 1.002 -2.156 0.259) 2.392 9.034 ( 2.171 0.045 -0.097) 2.173 9.076 ( 2.629 -0.956 -1.409) 3.133 9.392 ( -1.659 2.346 1.032) 3.053 9.449 ( -1.424 1.824 -1.203) 2.608 9.508 ( -1.526 -0.012 0.851) 1.747 9.629 ( 0.628 -2.892 -2.650) 3.973 10.967 ( -1.739 0.555 0.757) 1.976 10.987 ( -1.449 0.124 -0.719) 1.622 11.071 ( -1.922 -0.751 -0.110) 2.066 11.106 ( -0.558 -2.151 0.164) 2.228 11.352 ( 1.926 0.506 0.971) 2.216 11.380 ( 2.001 0.309 0.048) 2.025 11.420 ( 1.237 0.001 -0.030) 1.237 11.481 ( 3.370 -1.396 0.507) 3.682 ======================= Grid point 61 (32/57) ======================= q-point: (-0.22 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -8.192 9.626 2.687) 12.923 0.634 ( -5.084 13.485 -0.404) 14.417 0.713 ( -2.393 10.441 0.968) 10.755 0.809 ( -3.429 1.384 -0.634) 3.752 0.895 ( -9.797 1.393 -2.150) 10.126 0.906 ( -1.949 0.623 -0.572) 2.125 0.977 ( -2.227 0.501 2.241) 3.199 0.995 ( -0.410 -0.258 -2.077) 2.133 1.022 ( -1.148 -0.032 1.151) 1.626 1.047 ( 0.149 -0.311 -0.055) 0.349 1.079 ( -1.254 -0.747 -0.446) 1.526 1.087 ( -3.585 0.035 -0.502) 3.620 1.134 ( -3.333 3.072 2.750) 5.302 1.159 ( -1.483 -0.106 0.059) 1.487 1.191 ( -1.946 -2.509 0.126) 3.178 1.242 ( -0.985 -1.871 0.097) 2.117 1.264 ( -2.164 0.329 -0.194) 2.198 1.269 ( -2.869 -2.755 -2.083) 4.490 1.310 ( 1.051 1.311 -0.461) 1.742 1.368 ( -3.204 -0.422 -0.222) 3.239 1.391 ( -2.883 -1.738 -0.648) 3.428 1.434 ( -0.276 -1.393 0.746) 1.604 1.435 ( 1.549 -1.457 -0.199) 2.136 1.472 ( -0.164 1.539 -1.324) 2.037 1.545 ( 0.407 2.139 -0.183) 2.185 1.611 ( 1.913 -1.423 -0.185) 2.392 1.708 ( -3.600 -0.922 -2.096) 4.267 1.729 ( -2.271 -0.567 -2.570) 3.477 1.944 ( 0.648 -1.456 -0.437) 1.652 2.010 ( -0.845 -2.244 -0.087) 2.399 2.049 ( -0.359 -0.001 -0.745) 0.827 2.090 ( 0.741 -1.136 -0.926) 1.642 2.236 ( -1.728 -0.104 0.170) 1.740 2.264 ( 0.088 1.154 -0.286) 1.192 2.353 ( -1.361 -4.343 1.041) 4.668 2.375 ( -1.767 2.100 0.876) 2.880 2.427 ( -0.138 -2.586 -1.010) 2.780 2.525 ( -1.573 -0.800 -1.014) 2.036 2.597 ( -0.024 0.681 0.061) 0.684 2.605 ( -1.753 -2.149 -0.144) 2.777 2.871 ( -2.534 4.564 -1.514) 5.436 2.905 ( -2.603 2.009 2.049) 3.874 3.152 ( -1.059 -8.142 0.263) 8.214 3.221 ( -2.336 -8.834 -0.859) 9.178 3.362 ( -4.016 0.067 1.771) 4.390 3.420 ( -2.781 1.405 0.111) 3.117 3.449 ( -3.526 -2.676 0.743) 4.488 3.499 ( -1.483 -2.939 -1.028) 3.449 3.667 ( -3.320 3.872 -0.790) 5.162 3.698 ( -3.832 4.494 0.658) 5.942 3.783 ( -2.092 1.127 0.784) 2.502 3.940 ( -0.494 -1.915 0.231) 1.991 4.156 ( -3.729 1.557 -1.737) 4.399 4.194 ( -3.278 -0.391 -0.992) 3.447 4.255 ( -1.242 2.879 0.307) 3.151 4.272 ( -0.176 2.695 1.209) 2.958 4.918 ( 1.910 4.237 -1.612) 4.919 4.973 ( 2.549 2.940 -0.869) 3.987 5.031 ( 2.495 6.542 0.633) 7.031 5.102 ( -0.222 4.371 0.352) 4.391 5.332 ( 0.949 2.255 0.441) 2.486 5.349 ( 0.948 3.791 0.684) 3.967 5.409 ( 0.777 1.784 -1.985) 2.780 5.497 ( 0.905 -2.642 1.227) 3.051 5.652 ( 1.226 -0.601 -2.403) 2.764 5.671 ( 1.437 -0.075 -0.040) 1.439 5.813 ( -0.664 -2.740 0.843) 2.943 5.837 ( -0.522 -3.026 0.061) 3.071 6.071 ( 0.337 0.616 0.734) 1.016 6.085 ( 0.560 0.463 1.210) 1.411 6.164 ( 0.724 1.056 0.476) 1.366 6.230 ( 0.883 -0.939 -0.341) 1.334 7.695 ( -0.216 5.801 -0.221) 5.809 7.864 ( 3.977 10.342 -1.120) 11.137 7.976 ( -0.410 -0.677 0.832) 1.148 8.158 ( 2.792 -0.559 -0.540) 2.898 8.505 ( 1.893 -0.000 -1.486) 2.407 8.553 ( 1.301 1.349 -0.012) 1.874 8.582 ( 2.778 -1.661 -0.348) 3.256 8.628 ( -0.296 -0.673 1.322) 1.512 8.928 ( 0.573 0.473 3.295) 3.378 9.006 ( 1.242 -2.826 0.760) 3.179 9.074 ( 2.030 0.293 -0.127) 2.055 9.120 ( 2.677 -0.828 -1.413) 3.138 9.363 ( -1.827 2.484 0.796) 3.185 9.420 ( -1.099 2.134 -0.857) 2.549 9.482 ( -1.618 -0.195 0.575) 1.729 9.612 ( -1.024 -3.294 -4.318) 5.527 10.933 ( -2.308 0.607 1.047) 2.606 10.955 ( -1.546 0.051 -0.565) 1.647 11.025 ( -2.738 -0.750 -0.642) 2.911 11.078 ( -2.466 -3.274 -1.062) 4.235 11.408 ( 3.063 -0.499 1.934) 3.657 11.421 ( 2.235 -0.705 1.579) 2.826 11.454 ( 2.329 1.130 0.267) 2.602 11.548 ( 3.582 -1.887 0.211) 4.054 ======================= Grid point 62 (33/57) ======================= q-point: (-0.11 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( -6.003 8.917 5.559) 12.101 0.519 ( -8.750 6.902 8.767) 14.180 0.668 ( -4.121 12.394 0.656) 13.077 0.726 ( -2.541 9.689 -1.895) 10.195 0.748 ( -2.769 6.358 -0.763) 6.977 0.857 ( -2.595 2.582 -4.164) 5.544 0.935 ( -4.003 -3.546 4.167) 6.779 0.983 ( -2.785 1.163 2.352) 3.826 0.985 ( -0.746 1.281 -0.637) 1.613 1.021 ( -1.922 -0.898 -1.171) 2.423 1.041 ( -1.132 -0.474 -0.436) 1.303 1.076 ( -2.886 1.020 0.042) 3.061 1.080 ( 0.226 -1.199 -0.965) 1.556 1.130 ( -1.576 -1.409 -0.453) 2.162 1.142 ( -2.422 0.804 1.095) 2.777 1.194 ( -0.726 -0.292 -1.862) 2.020 1.238 ( -1.602 -0.980 -0.350) 1.910 1.252 ( -0.461 -1.935 0.706) 2.111 1.307 ( -2.507 -0.536 0.549) 2.622 1.341 ( 2.335 0.370 -0.245) 2.377 1.348 ( -1.052 -2.352 -0.629) 2.652 1.434 ( -0.071 -1.014 -0.492) 1.130 1.452 ( 1.204 -1.539 -2.550) 3.212 1.486 ( 2.045 2.480 -1.803) 3.686 1.561 ( 0.400 2.129 -1.125) 2.441 1.602 ( -2.003 -2.858 -2.311) 4.186 1.641 ( -1.104 0.243 -0.421) 1.206 1.707 ( 0.237 -0.612 -0.754) 1.000 1.961 ( 1.085 -1.560 0.334) 1.929 1.999 ( -0.200 -1.521 0.356) 1.575 2.043 ( 0.079 -0.217 -0.813) 0.846 2.093 ( -0.037 -1.682 -1.260) 2.102 2.217 ( -0.483 0.321 1.365) 1.483 2.275 ( 0.983 -0.080 -0.810) 1.276 2.350 ( -0.762 -0.926 1.235) 1.722 2.356 ( 0.079 -1.600 1.752) 2.374 2.432 ( 1.000 -4.417 -0.932) 4.623 2.489 ( -1.299 0.580 -1.940) 2.406 2.576 ( -1.283 -2.469 0.287) 2.798 2.598 ( 0.031 0.640 -0.365) 0.738 2.834 ( -0.923 4.779 -0.653) 4.911 2.865 ( -2.108 3.545 0.057) 4.125 3.139 ( -0.316 -8.043 -0.114) 8.050 3.180 ( -1.421 -7.384 -0.980) 7.583 3.307 ( -2.598 -0.388 1.796) 3.182 3.368 ( -3.055 -0.106 0.837) 3.169 3.385 ( -3.391 -1.041 1.278) 3.771 3.453 ( -3.059 -4.620 -0.904) 5.615 3.620 ( -1.731 6.074 0.325) 6.324 3.640 ( -2.024 5.173 -0.267) 5.561 3.758 ( -1.196 -0.631 2.162) 2.550 3.924 ( -0.973 -2.961 -0.666) 3.187 4.102 ( -1.406 0.984 0.360) 1.754 4.140 ( -2.035 -0.621 -0.116) 2.130 4.234 ( -0.828 3.993 -0.582) 4.119 4.275 ( -0.187 1.553 0.408) 1.616 4.943 ( 1.370 4.582 -0.187) 4.786 5.018 ( 2.119 3.337 -0.807) 4.035 5.085 ( -1.278 4.018 -0.152) 4.219 5.117 ( 6.270 6.104 -2.686) 9.153 5.354 ( 1.074 2.386 -0.683) 2.705 5.380 ( 2.604 3.621 0.475) 4.486 5.422 ( 1.917 3.248 -3.084) 4.872 5.502 ( -0.217 -1.730 -1.540) 2.326 5.663 ( 0.999 -0.070 -1.887) 2.136 5.693 ( 0.826 0.373 -0.334) 0.966 5.805 ( -0.408 -2.657 0.432) 2.722 5.828 ( -0.518 -3.055 0.319) 3.115 6.070 ( -0.482 0.698 0.653) 1.070 6.093 ( -0.370 0.255 0.974) 1.073 6.183 ( 0.648 -0.162 1.538) 1.677 6.241 ( 0.653 -0.866 -0.402) 1.157 7.705 ( 0.933 6.818 0.305) 6.889 7.946 ( 4.228 4.532 -1.300) 6.333 7.993 ( 4.093 8.621 -4.255) 10.449 8.198 ( 2.064 -0.105 -2.239) 3.047 8.535 ( 2.337 1.294 -2.033) 3.357 8.561 ( -0.664 0.690 -0.047) 0.958 8.620 ( -0.113 -1.176 -0.391) 1.244 8.636 ( 2.206 -0.759 -1.250) 2.646 8.985 ( 3.408 -0.965 6.066) 7.024 9.032 ( 1.026 -2.775 1.511) 3.322 9.104 ( 1.516 0.405 -0.148) 1.576 9.154 ( 1.637 -0.922 -1.284) 2.276 9.340 ( -0.764 2.614 0.799) 2.838 9.404 ( -0.113 2.054 -0.645) 2.156 9.451 ( -2.135 -1.007 -0.473) 2.407 9.539 ( -4.318 -1.766 -4.518) 6.494 10.899 ( -1.936 0.351 1.341) 2.381 10.928 ( -1.073 -0.139 -0.440) 1.169 10.975 ( -2.018 -0.906 -0.954) 2.410 10.997 ( -5.458 -3.272 -1.724) 6.593 11.450 ( 1.516 -0.285 0.420) 1.598 11.483 ( 1.769 0.456 1.567) 2.407 11.509 ( 2.841 -3.000 4.296) 5.961 11.605 ( 2.311 -2.327 -0.058) 3.281 ======================= Grid point 63 (34/57) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 1.740 -8.847 4.336) 10.005 0.518 ( 1.740 8.847 4.336) 10.005 0.667 ( -0.717 -8.345 9.153) 12.407 0.667 ( -0.717 8.345 9.153) 12.407 0.837 ( -3.353 -3.691 -5.769) 7.625 0.837 ( -3.353 3.691 -5.769) 7.625 0.976 ( 0.298 -3.533 -2.590) 4.390 0.976 ( 0.298 3.533 -2.590) 4.390 1.012 ( 0.839 -1.888 -0.709) 2.184 1.012 ( 0.839 1.888 -0.709) 2.184 1.038 ( 0.694 -1.046 -0.860) 1.521 1.038 ( 0.694 1.046 -0.860) 1.521 1.128 ( -0.324 -0.665 0.368) 0.826 1.128 ( -0.324 0.665 0.368) 0.826 1.149 ( 0.796 -2.544 -0.261) 2.679 1.149 ( 0.796 2.544 -0.261) 2.679 1.250 ( -0.180 -5.023 0.699) 5.075 1.250 ( -0.180 5.023 0.699) 5.075 1.266 ( -0.436 -2.121 0.704) 2.277 1.266 ( -0.436 2.121 0.704) 2.277 1.418 ( 1.391 -2.278 -0.996) 2.849 1.418 ( 1.391 2.278 -0.996) 2.849 1.476 ( 0.288 -4.549 -0.055) 4.558 1.476 ( 0.288 4.549 -0.055) 4.558 1.562 ( 1.503 -1.758 -2.739) 3.585 1.562 ( 1.503 1.758 -2.739) 3.585 1.649 ( -1.144 -3.359 -1.917) 4.033 1.649 ( -1.144 3.359 -1.917) 4.033 1.974 ( 0.541 -0.706 0.819) 1.209 1.974 ( 0.541 0.706 0.819) 1.209 2.047 ( -0.008 -0.669 -0.956) 1.167 2.047 ( -0.008 0.669 -0.956) 1.167 2.247 ( -0.570 -2.699 2.391) 3.650 2.247 ( -0.570 2.699 2.391) 3.650 2.322 ( 0.938 -3.813 -0.491) 3.957 2.322 ( 0.938 3.813 -0.491) 3.957 2.457 ( -0.954 -5.664 1.157) 5.859 2.457 ( -0.954 5.664 1.157) 5.859 2.550 ( 0.758 -3.506 -2.247) 4.233 2.550 ( 0.758 3.506 -2.247) 4.233 2.949 ( -0.652 -7.534 0.022) 7.562 2.949 ( -0.652 7.534 0.022) 7.562 3.004 ( 1.131 -7.295 -2.098) 7.675 3.004 ( 1.131 7.295 -2.098) 7.675 3.298 ( -0.332 -1.057 0.757) 1.342 3.298 ( -0.332 1.057 0.757) 1.342 3.354 ( -1.157 -1.256 1.233) 2.106 3.354 ( -1.157 1.256 1.233) 2.106 3.708 ( 0.445 -2.739 2.417) 3.680 3.708 ( 0.445 2.739 2.417) 3.680 3.794 ( -0.235 -6.741 -0.431) 6.759 3.794 ( -0.235 6.741 -0.431) 6.759 4.115 ( 0.635 -0.671 0.428) 1.018 4.115 ( 0.635 0.671 0.428) 1.018 4.274 ( -0.834 -0.607 -1.419) 1.754 4.274 ( -0.834 0.607 -1.419) 1.754 5.048 ( -0.438 -3.017 1.198) 3.276 5.048 ( -0.438 3.017 1.198) 3.276 5.151 ( 0.755 -5.207 -2.422) 5.792 5.151 ( 0.755 5.207 -2.422) 5.792 5.410 ( -0.769 -1.422 0.585) 1.719 5.410 ( -0.769 1.422 0.585) 1.719 5.489 ( 0.594 -4.037 -3.378) 5.298 5.489 ( 0.594 4.037 -3.378) 5.298 5.722 ( 1.446 -2.000 -0.058) 2.469 5.722 ( 1.446 2.000 -0.058) 2.469 5.750 ( -0.444 -2.103 -0.003) 2.149 5.750 ( -0.444 2.103 -0.003) 2.149 6.085 ( -0.092 -0.485 0.643) 0.810 6.085 ( -0.092 0.485 0.643) 0.810 6.203 ( -0.553 -1.631 0.129) 1.727 6.203 ( -0.553 1.631 0.129) 1.727 7.895 ( 0.308 -6.583 3.286) 7.364 7.895 ( 0.308 6.583 3.286) 7.364 8.189 ( 0.259 -2.140 -7.253) 7.567 8.189 ( 0.259 2.140 -7.253) 7.567 8.548 ( -1.896 -1.466 -0.150) 2.401 8.548 ( -1.896 1.466 -0.150) 2.401 8.625 ( 0.836 -2.296 -4.034) 4.716 8.625 ( 0.836 2.296 -4.034) 4.716 9.020 ( -0.031 -0.733 3.228) 3.310 9.020 ( -0.031 0.733 3.228) 3.310 9.129 ( 0.149 -0.901 -0.499) 1.041 9.129 ( 0.149 0.901 -0.499) 1.041 9.392 ( 0.525 -1.656 0.897) 1.955 9.392 ( 0.525 1.656 0.897) 1.955 9.465 ( 0.487 -1.487 -1.833) 2.410 9.465 ( 0.487 1.487 -1.833) 2.410 10.880 ( -1.231 -0.155 1.258) 1.767 10.880 ( -1.231 0.155 1.258) 1.767 10.936 ( 0.443 -0.770 -0.783) 1.184 10.936 ( 0.443 0.770 -0.783) 1.184 11.484 ( 0.181 -1.381 2.772) 3.102 11.484 ( 0.181 1.381 2.772) 3.102 11.557 ( -0.336 -3.054 -0.501) 3.113 11.557 ( -0.336 3.054 -0.501) 3.113 ======================= Grid point 65 (35/57) ======================= q-point: ( 0.11 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 4.737 -7.979 3.778) 10.018 0.624 ( 4.737 7.979 3.778) 10.018 0.740 ( 3.696 -1.865 2.002) 4.599 0.740 ( 3.696 1.865 2.002) 4.599 0.803 ( 3.653 -2.969 0.456) 4.729 0.803 ( 3.653 2.969 0.456) 4.729 0.974 ( 1.093 -4.883 -1.536) 5.234 0.974 ( 1.093 4.883 -1.536) 5.234 1.036 ( 1.966 -1.073 -1.303) 2.591 1.036 ( 1.966 1.073 -1.303) 2.591 1.069 ( 2.697 -2.145 -1.458) 3.742 1.069 ( 2.697 2.145 -1.458) 3.742 1.127 ( 0.007 -0.493 0.499) 0.701 1.127 ( 0.007 0.493 0.499) 0.701 1.177 ( 2.531 -0.756 -0.748) 2.746 1.177 ( 2.531 0.756 -0.748) 2.746 1.258 ( -0.292 -2.925 2.042) 3.579 1.258 ( -0.292 2.925 2.042) 3.579 1.278 ( 2.055 -3.328 0.264) 3.920 1.278 ( 2.055 3.328 0.264) 3.920 1.422 ( -1.340 -0.750 -1.692) 2.285 1.422 ( -1.340 0.750 -1.692) 2.285 1.465 ( 0.565 -1.707 -1.145) 2.132 1.465 ( 0.565 1.707 -1.145) 2.132 1.571 ( -1.266 -4.053 -1.644) 4.553 1.571 ( -1.266 4.053 -1.644) 4.553 1.642 ( 2.858 -4.743 -1.650) 5.778 1.642 ( 2.858 4.743 -1.650) 5.778 1.984 ( 0.050 -1.287 0.628) 1.433 1.984 ( 0.050 1.287 0.628) 1.433 2.043 ( 0.159 -1.667 -1.043) 1.973 2.043 ( 0.159 1.667 -1.043) 1.973 2.242 ( -0.932 -2.893 1.953) 3.613 2.242 ( -0.932 2.893 1.953) 3.613 2.338 ( 1.030 -3.787 -0.507) 3.957 2.338 ( 1.030 3.787 -0.507) 3.957 2.452 ( 0.267 -5.279 0.986) 5.377 2.452 ( 0.267 5.279 0.986) 5.377 2.563 ( 1.391 -3.741 -2.077) 4.499 2.563 ( 1.391 3.741 -2.077) 4.499 2.942 ( 0.035 -7.980 0.119) 7.981 2.942 ( 0.035 7.980 0.119) 7.981 3.024 ( 1.951 -6.315 -1.370) 6.750 3.024 ( 1.951 6.315 -1.370) 6.750 3.317 ( 1.642 -0.499 1.111) 2.044 3.317 ( 1.642 0.499 1.111) 2.044 3.372 ( 2.511 -1.742 0.520) 3.100 3.372 ( 2.511 1.742 0.520) 3.100 3.733 ( 1.231 -3.533 1.411) 3.999 3.733 ( 1.231 3.533 1.411) 3.999 3.808 ( 1.759 -5.273 0.186) 5.562 3.808 ( 1.759 5.273 0.186) 5.562 4.145 ( 2.132 -0.489 -0.374) 2.220 4.145 ( 2.132 0.489 -0.374) 2.220 4.258 ( 0.021 -0.338 -0.571) 0.664 4.258 ( 0.021 0.338 -0.571) 0.664 5.040 ( -0.951 -2.043 0.777) 2.383 5.040 ( -0.951 2.043 0.777) 2.383 5.136 ( -1.079 -4.765 -1.838) 5.220 5.136 ( -1.079 4.765 -1.838) 5.220 5.389 ( -1.738 -0.909 -0.055) 1.962 5.389 ( -1.738 0.909 -0.055) 1.962 5.468 ( -0.845 -4.039 -1.487) 4.386 5.468 ( -0.845 4.039 -1.487) 4.386 5.712 ( -1.407 -3.370 -0.627) 3.706 5.712 ( -1.407 3.370 -0.627) 3.706 5.770 ( 1.525 -3.045 0.129) 3.408 5.770 ( 1.525 3.045 0.129) 3.408 6.089 ( -0.059 -0.226 0.847) 0.879 6.089 ( -0.059 0.226 0.847) 0.879 6.191 ( -0.773 -1.239 -0.048) 1.461 6.191 ( -0.773 1.239 -0.048) 1.461 7.913 ( -0.224 -7.102 3.882) 8.097 7.913 ( -0.224 7.102 3.882) 8.097 8.108 ( -4.340 -4.796 -6.834) 9.410 8.108 ( -4.340 4.796 -6.834) 9.410 8.525 ( -0.133 -0.919 -0.826) 1.243 8.525 ( -0.133 0.919 -0.826) 1.243 8.604 ( -1.482 -1.294 -0.781) 2.117 8.604 ( -1.482 1.294 -0.781) 2.117 9.019 ( -1.247 -1.189 2.875) 3.351 9.019 ( -1.247 1.189 2.875) 3.351 9.118 ( -1.266 -1.491 -0.931) 2.167 9.118 ( -1.266 1.491 -0.931) 2.167 9.401 ( 0.399 -1.853 0.463) 1.951 9.401 ( 0.399 1.853 0.463) 1.951 9.492 ( 2.507 -3.268 -2.089) 4.618 9.492 ( 2.507 3.268 -2.089) 4.618 10.892 ( 1.705 -0.508 0.860) 1.976 10.892 ( 1.705 0.508 0.860) 1.976 10.962 ( 2.539 -0.377 -0.520) 2.619 10.962 ( 2.539 0.377 -0.520) 2.619 11.482 ( -1.775 -1.254 2.563) 3.360 11.482 ( -1.775 1.254 2.563) 3.360 11.528 ( -2.222 -2.825 -0.749) 3.671 11.528 ( -2.222 2.825 -0.749) 3.671 ======================= Grid point 67 (36/57) ======================= q-point: ( 0.22 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 2.585 -3.107 1.124) 4.196 0.696 ( 2.585 3.107 1.124) 4.196 0.822 ( 5.501 -3.176 0.357) 6.362 0.822 ( 5.501 3.176 0.357) 6.362 0.897 ( 2.870 -4.593 0.318) 5.426 0.897 ( 2.870 4.593 0.318) 5.426 1.021 ( 3.511 -3.134 0.456) 4.728 1.021 ( 3.511 3.134 0.456) 4.728 1.051 ( 0.635 -1.954 -1.042) 2.304 1.051 ( 0.635 1.954 -1.042) 2.304 1.103 ( 1.137 -1.316 -0.329) 1.770 1.103 ( 1.137 1.316 -0.329) 1.770 1.147 ( 2.336 -2.420 -0.685) 3.433 1.147 ( 2.336 2.420 -0.685) 3.433 1.209 ( -1.173 -1.636 0.174) 2.020 1.209 ( -1.173 1.636 0.174) 2.020 1.263 ( 2.470 -2.024 -0.249) 3.203 1.263 ( 2.470 2.024 -0.249) 3.203 1.341 ( 3.554 -2.099 0.098) 4.129 1.341 ( 3.554 2.099 0.098) 4.129 1.392 ( 0.519 -1.246 -1.270) 1.853 1.392 ( 0.519 1.246 -1.270) 1.853 1.472 ( -0.794 -0.454 -1.204) 1.512 1.472 ( -0.794 0.454 -1.204) 1.512 1.557 ( 1.764 -3.997 1.699) 4.688 1.557 ( 1.764 3.997 1.699) 4.688 1.700 ( 3.679 -3.445 -2.454) 5.606 1.700 ( 3.679 3.445 -2.454) 5.606 1.980 ( -0.504 -1.878 -0.066) 1.946 1.980 ( -0.504 1.878 -0.066) 1.946 2.047 ( 0.773 -1.729 -1.053) 2.167 2.047 ( 0.773 1.729 -1.053) 2.167 2.243 ( 0.295 -3.036 1.677) 3.481 2.243 ( 0.295 3.036 1.677) 3.481 2.362 ( 1.954 -3.689 -0.576) 4.214 2.362 ( 1.954 3.689 -0.576) 4.214 2.475 ( 1.540 -4.520 0.498) 4.801 2.475 ( 1.540 4.520 0.498) 4.801 2.574 ( 0.873 -4.059 -1.817) 4.532 2.574 ( 0.873 4.059 -1.817) 4.532 2.952 ( 0.864 -7.920 0.563) 7.987 2.952 ( 0.864 7.920 0.563) 7.987 3.060 ( 2.335 -5.423 -0.617) 5.936 3.060 ( 2.335 5.423 -0.617) 5.936 3.364 ( 2.748 -0.685 1.231) 3.088 3.364 ( 2.748 0.685 1.231) 3.088 3.432 ( 3.489 -1.341 -0.297) 3.749 3.432 ( 3.489 1.341 -0.297) 3.749 3.770 ( 2.427 -3.885 -0.118) 4.582 3.770 ( 2.427 3.885 -0.118) 4.582 3.849 ( 2.044 -3.011 1.139) 3.813 3.849 ( 2.044 3.011 1.139) 3.813 4.175 ( 1.778 -0.391 -1.982) 2.691 4.175 ( 1.778 0.391 -1.982) 2.691 4.281 ( 2.054 -0.615 1.141) 2.429 4.281 ( 2.054 0.615 1.141) 2.429 5.017 ( -1.562 -1.694 -0.107) 2.306 5.017 ( -1.562 1.694 -0.107) 2.306 5.110 ( -0.889 -3.478 -0.588) 3.638 5.110 ( -0.889 3.478 -0.588) 3.638 5.360 ( -0.891 -0.991 0.022) 1.333 5.360 ( -0.891 0.991 0.022) 1.333 5.457 ( -0.241 -3.967 0.194) 3.979 5.457 ( -0.241 3.967 0.194) 3.979 5.682 ( -1.456 -3.661 -0.737) 4.008 5.682 ( -1.456 3.661 -0.737) 4.008 5.789 ( 0.486 -3.170 -0.076) 3.208 5.789 ( 0.486 3.170 -0.076) 3.208 6.082 ( -1.330 -0.173 1.185) 1.790 6.082 ( -1.330 0.173 1.185) 1.790 6.175 ( -0.809 -0.993 -0.363) 1.331 6.175 ( -0.809 0.993 -0.363) 1.331 7.919 ( -0.785 -7.238 1.549) 7.443 7.919 ( -0.785 7.238 1.549) 7.443 8.013 ( -2.755 -7.093 -2.409) 7.981 8.013 ( -2.755 7.093 -2.409) 7.981 8.526 ( 0.452 -1.274 -1.363) 1.920 8.526 ( 0.452 1.274 -1.363) 1.920 8.570 ( -2.191 -0.780 1.083) 2.565 8.570 ( -2.191 0.780 1.083) 2.565 9.006 ( -1.563 -1.393 2.449) 3.222 9.006 ( -1.563 1.393 2.449) 3.222 9.076 ( -2.391 -1.315 -1.514) 3.120 9.076 ( -2.391 1.315 -1.514) 3.120 9.421 ( 1.369 -2.355 0.584) 2.786 9.421 ( 1.369 2.355 0.584) 2.786 9.520 ( 1.706 -3.789 -2.099) 4.655 9.520 ( 1.706 3.789 -2.099) 4.655 10.934 ( 2.239 -0.948 0.454) 2.474 10.934 ( 2.239 0.948 0.454) 2.474 11.016 ( 3.147 -0.440 -0.260) 3.188 11.016 ( 3.147 0.440 -0.260) 3.188 11.441 ( -3.491 -0.649 1.103) 3.718 11.441 ( -3.491 0.649 1.103) 3.718 11.482 ( -2.327 -0.626 -0.040) 2.410 11.482 ( -2.327 0.626 -0.040) 2.410 ======================= Grid point 69 (37/57) ======================= q-point: ( 0.33 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 2.569 -1.000 0.375) 2.782 0.747 ( 2.569 1.000 0.375) 2.782 0.898 ( 0.162 -3.731 1.111) 3.897 0.898 ( 0.162 3.731 1.111) 3.897 0.940 ( 4.403 -1.001 -1.319) 4.704 0.940 ( 4.403 1.001 -1.319) 4.704 1.040 ( 0.508 -2.469 -0.236) 2.532 1.040 ( 0.508 2.469 -0.236) 2.532 1.084 ( 1.192 -2.063 -0.574) 2.451 1.084 ( 1.192 2.063 -0.574) 2.451 1.116 ( 0.381 -3.165 0.460) 3.220 1.116 ( 0.381 3.165 0.460) 3.220 1.154 ( -1.580 -2.650 0.292) 3.099 1.154 ( -1.580 2.650 0.292) 3.099 1.206 ( 2.140 -0.935 -0.854) 2.487 1.206 ( 2.140 0.935 -0.854) 2.487 1.315 ( 2.608 -0.446 -1.214) 2.912 1.315 ( 2.608 0.446 -1.214) 2.912 1.371 ( -0.113 -0.233 -1.629) 1.649 1.371 ( -0.113 0.233 -1.629) 1.649 1.415 ( 1.136 -1.158 -0.201) 1.635 1.415 ( 1.136 1.158 -0.201) 1.635 1.465 ( 1.719 -2.356 0.141) 2.920 1.465 ( 1.719 2.356 0.141) 2.920 1.639 ( 4.449 -2.068 3.263) 5.892 1.639 ( 4.449 2.068 3.263) 5.892 1.739 ( 1.608 -3.966 -2.723) 5.072 1.739 ( 1.608 3.966 -2.723) 5.072 1.972 ( -0.032 -1.326 -0.436) 1.396 1.972 ( -0.032 1.326 -0.436) 1.396 2.061 ( 1.294 -1.540 -1.274) 2.381 2.061 ( 1.294 1.540 -1.274) 2.381 2.271 ( 1.706 -3.398 1.856) 4.231 2.271 ( 1.706 3.398 1.856) 4.231 2.399 ( 2.191 -3.758 -0.808) 4.424 2.399 ( 2.191 3.758 -0.808) 4.424 2.501 ( 1.032 -2.660 -0.321) 2.871 2.501 ( 1.032 2.660 -0.321) 2.871 2.580 ( 0.631 -2.825 -1.040) 3.076 2.580 ( 0.631 2.825 -1.040) 3.076 2.976 ( 1.032 -7.002 1.284) 7.193 2.976 ( 1.032 7.002 1.284) 7.193 3.098 ( 2.007 -5.401 -0.656) 5.799 3.098 ( 2.007 5.401 -0.656) 5.799 3.422 ( 2.753 -0.475 0.832) 2.915 3.422 ( 2.753 0.475 0.832) 2.915 3.485 ( 2.289 -0.498 -0.488) 2.393 3.485 ( 2.289 0.498 -0.488) 2.393 3.817 ( 2.674 -3.113 -0.645) 4.155 3.817 ( 2.674 3.113 -0.645) 4.155 3.886 ( 1.215 -1.388 1.265) 2.237 3.886 ( 1.215 1.388 1.265) 2.237 4.203 ( 2.157 -0.402 -0.663) 2.292 4.203 ( 2.157 0.402 -0.663) 2.292 4.326 ( 2.018 -0.640 0.508) 2.177 4.326 ( 2.018 0.640 0.508) 2.177 4.991 ( -1.040 -1.047 -0.832) 1.695 4.991 ( -1.040 1.047 -0.832) 1.695 5.098 ( -0.285 -2.281 0.226) 2.310 5.098 ( -0.285 2.281 0.226) 2.310 5.362 ( 0.802 -0.514 0.524) 1.088 5.362 ( 0.802 0.514 0.524) 1.088 5.450 ( -0.843 -3.484 0.112) 3.587 5.450 ( -0.843 3.484 0.112) 3.587 5.657 ( -0.719 -4.465 -0.485) 4.548 5.657 ( -0.719 4.465 -0.485) 4.548 5.789 ( -0.280 -3.700 -0.293) 3.722 5.789 ( -0.280 3.700 -0.293) 3.722 6.055 ( -2.097 -0.856 1.529) 2.733 6.055 ( -2.097 0.856 1.529) 2.733 6.159 ( -0.712 -1.035 -0.362) 1.307 6.159 ( -0.712 1.035 -0.362) 1.307 7.902 ( -0.460 -6.488 -1.448) 6.663 7.902 ( -0.460 6.488 -1.448) 6.663 7.984 ( -0.910 -6.460 1.331) 6.658 7.984 ( -0.910 6.460 1.331) 6.658 8.525 ( -0.069 -1.596 -1.031) 1.901 8.525 ( -0.069 1.596 -1.031) 1.901 8.538 ( -1.673 -2.151 1.073) 2.928 8.538 ( -1.673 2.151 1.073) 2.928 8.984 ( -1.926 -1.101 1.761) 2.833 8.984 ( -1.926 1.101 1.761) 2.833 9.030 ( -1.542 -1.159 -1.588) 2.498 9.030 ( -1.542 1.159 -1.588) 2.498 9.448 ( 1.095 -2.701 0.759) 3.012 9.448 ( 1.095 2.701 0.759) 3.012 9.539 ( 1.462 -3.250 -1.657) 3.930 9.539 ( 1.462 3.250 -1.657) 3.930 10.973 ( 1.657 -1.003 0.335) 1.966 10.973 ( 1.657 1.003 0.335) 1.966 11.065 ( 2.127 -0.825 -0.124) 2.284 11.065 ( 2.127 0.825 -0.124) 2.284 11.381 ( -3.001 -1.375 0.383) 3.323 11.381 ( -3.001 1.375 0.383) 3.323 11.443 ( -1.926 -0.997 0.117) 2.172 11.443 ( -1.926 0.997 0.117) 2.172 ======================= Grid point 71 (38/57) ======================= q-point: ( 0.44 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 2.030 -0.774 1.028) 2.403 0.793 ( 2.030 0.774 1.028) 2.403 0.882 ( -1.207 -2.280 0.160) 2.585 0.882 ( -1.207 2.280 0.160) 2.585 1.006 ( 2.345 -1.578 -0.889) 2.963 1.006 ( 2.345 1.578 -0.889) 2.963 1.053 ( 0.578 -1.360 -0.187) 1.490 1.053 ( 0.578 1.360 -0.187) 1.490 1.076 ( -0.470 -2.527 -1.022) 2.766 1.076 ( -0.470 2.527 -1.022) 2.766 1.115 ( -1.947 -1.089 1.213) 2.539 1.115 ( -1.947 1.089 1.213) 2.539 1.148 ( 1.544 -1.718 -0.497) 2.362 1.148 ( 1.544 1.718 -0.497) 2.362 1.233 ( 1.046 -1.086 -0.713) 1.668 1.233 ( 1.046 1.086 -0.713) 1.668 1.312 ( -1.433 -2.500 -2.551) 3.849 1.312 ( -1.433 2.500 -2.551) 3.849 1.384 ( 2.142 -2.299 0.813) 3.246 1.384 ( 2.142 2.299 0.813) 3.246 1.438 ( 1.392 -1.057 -0.267) 1.768 1.438 ( 1.392 1.057 -0.267) 1.768 1.495 ( 0.632 -1.089 0.279) 1.290 1.495 ( 0.632 1.089 0.279) 1.290 1.703 ( -0.477 -1.893 -0.789) 2.105 1.703 ( -0.477 1.893 -0.789) 2.105 1.736 ( 0.933 -5.221 -0.188) 5.307 1.736 ( 0.933 5.221 -0.188) 5.307 1.982 ( 0.926 -0.668 0.479) 1.238 1.982 ( 0.926 0.668 0.479) 1.238 2.075 ( 0.861 -1.278 -1.826) 2.390 2.075 ( 0.861 1.278 -1.826) 2.390 2.309 ( 0.914 -3.947 2.156) 4.589 2.309 ( 0.914 3.947 2.156) 4.589 2.422 ( 0.337 -4.209 -0.902) 4.318 2.422 ( 0.337 4.209 -0.902) 4.318 2.515 ( 1.253 -1.974 -1.150) 2.606 2.515 ( 1.253 1.974 -1.150) 2.606 2.584 ( -0.008 -1.037 -0.273) 1.073 2.584 ( -0.008 1.037 -0.273) 1.073 2.997 ( 0.368 -5.765 2.031) 6.124 2.997 ( 0.368 5.765 2.031) 6.124 3.122 ( 0.829 -5.958 -1.018) 6.101 3.122 ( 0.829 5.958 -1.018) 6.101 3.465 ( 1.450 -0.225 0.446) 1.534 3.465 ( 1.450 0.225 0.446) 1.534 3.509 ( 0.630 -0.038 -0.517) 0.816 3.509 ( 0.630 0.038 -0.517) 0.816 3.853 ( 1.331 -1.900 -0.394) 2.353 3.853 ( 1.331 1.900 -0.394) 2.353 3.903 ( 0.104 -0.207 0.927) 0.955 3.903 ( 0.104 0.207 0.927) 0.955 4.244 ( 1.927 -0.607 1.122) 2.311 4.244 ( 1.927 0.607 1.122) 2.311 4.351 ( 0.476 -0.417 -0.355) 0.725 4.351 ( 0.476 0.417 -0.355) 0.725 4.966 ( -1.014 -0.719 -1.899) 2.269 4.966 ( -1.014 0.719 -1.899) 2.269 5.105 ( 0.658 -1.591 1.275) 2.142 5.105 ( 0.658 1.591 1.275) 2.142 5.382 ( 0.841 -0.410 0.245) 0.967 5.382 ( 0.841 0.410 0.245) 0.967 5.424 ( -1.537 -2.199 -0.676) 2.767 5.424 ( -1.537 2.199 -0.676) 2.767 5.651 ( 0.033 -4.349 -0.127) 4.351 5.651 ( 0.033 4.349 -0.127) 4.351 5.781 ( -0.296 -3.556 -0.212) 3.575 5.781 ( -0.296 3.556 -0.212) 3.575 6.031 ( -1.104 -1.150 1.772) 2.383 6.031 ( -1.104 1.150 1.772) 2.383 6.150 ( -0.027 -1.189 -0.177) 1.202 6.150 ( -0.027 1.189 -0.177) 1.202 7.900 ( 0.622 -5.221 -0.802) 5.318 7.900 ( 0.622 5.221 -0.802) 5.318 7.972 ( -0.931 -5.111 0.727) 5.245 7.972 ( -0.931 5.111 0.727) 5.245 8.506 ( -1.392 -2.861 1.005) 3.337 8.506 ( -1.392 2.861 1.005) 3.337 8.534 ( 0.756 -2.186 -0.834) 2.459 8.534 ( 0.756 2.186 -0.834) 2.459 8.958 ( -1.502 -0.845 1.045) 2.015 8.958 ( -1.502 0.845 1.045) 2.015 9.008 ( -0.081 -1.095 -1.250) 1.664 9.008 ( -0.081 1.095 -1.250) 1.664 9.464 ( 0.223 -2.536 0.818) 2.674 9.464 ( 0.223 2.536 0.818) 2.674 9.556 ( 0.985 -2.803 -1.343) 3.261 9.556 ( 0.985 2.803 -1.343) 3.261 10.996 ( 0.691 -0.890 0.391) 1.193 10.996 ( 0.691 0.890 0.391) 1.193 11.089 ( 0.622 -0.923 -0.249) 1.140 11.089 ( 0.622 0.923 -0.249) 1.140 11.345 ( -1.041 -1.487 0.655) 1.929 11.345 ( -1.041 1.487 0.655) 1.929 11.415 ( -0.941 -1.267 -0.310) 1.609 11.415 ( -0.941 1.267 -0.310) 1.609 ======================= Grid point 73 (39/57) ======================= q-point: (-0.44 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -1.123 -2.365 1.669) 3.105 0.816 ( -1.123 2.365 1.669) 3.105 0.874 ( 0.621 -1.028 0.523) 1.310 0.874 ( 0.621 1.028 0.523) 1.310 1.009 ( -1.601 -1.452 -2.643) 3.414 1.009 ( -1.601 1.452 -2.643) 3.414 1.028 ( -1.453 -2.005 -1.038) 2.684 1.028 ( -1.453 2.005 -1.038) 2.684 1.068 ( -0.586 -1.691 -0.039) 1.790 1.068 ( -0.586 1.691 -0.039) 1.790 1.100 ( -0.472 -2.205 1.006) 2.470 1.100 ( -0.472 2.205 1.006) 2.470 1.177 ( 1.222 -2.351 0.477) 2.692 1.177 ( 1.222 2.351 0.477) 2.692 1.233 ( -0.514 -0.273 -0.980) 1.140 1.233 ( -0.514 0.273 -0.980) 1.140 1.296 ( 1.171 -1.878 -1.797) 2.851 1.296 ( 1.171 1.878 -1.797) 2.851 1.413 ( -0.023 -2.123 0.597) 2.205 1.413 ( -0.023 2.123 0.597) 2.205 1.454 ( -0.195 -0.883 -0.805) 1.211 1.454 ( -0.195 0.883 -0.805) 1.211 1.490 ( -0.300 -0.794 0.222) 0.877 1.490 ( -0.300 0.794 0.222) 0.877 1.639 ( -4.377 -5.014 -0.086) 6.656 1.639 ( -4.377 5.014 -0.086) 6.656 1.762 ( 0.862 -2.557 -0.772) 2.806 1.762 ( 0.862 2.557 -0.772) 2.806 1.994 ( -0.385 -1.806 0.642) 1.955 1.994 ( -0.385 1.806 0.642) 1.955 2.073 ( 0.015 -0.529 -1.830) 1.905 2.073 ( 0.015 0.529 -1.830) 1.905 2.315 ( -1.488 -3.913 2.487) 4.870 2.315 ( -1.488 3.913 2.487) 4.870 2.400 ( -1.894 -3.900 -1.442) 4.570 2.400 ( -1.894 3.900 -1.442) 4.570 2.540 ( 1.965 -1.377 -1.269) 2.714 2.540 ( 1.965 1.377 -1.269) 2.714 2.574 ( -1.113 -2.039 -0.035) 2.323 2.574 ( -1.113 2.039 -0.035) 2.323 3.006 ( -0.539 -5.012 2.208) 5.504 3.006 ( -0.539 5.012 2.208) 5.504 3.114 ( -1.147 -6.582 -1.181) 6.784 3.114 ( -1.147 6.582 -1.181) 6.784 3.473 ( -0.875 -0.524 0.592) 1.179 3.473 ( -0.875 0.524 0.592) 1.179 3.509 ( -0.252 -0.502 -0.674) 0.877 3.509 ( -0.252 0.502 -0.674) 0.877 3.849 ( -1.775 -0.601 -0.294) 1.896 3.849 ( -1.775 0.601 -0.294) 1.896 3.905 ( -0.354 -1.480 0.845) 1.741 3.905 ( -0.354 1.480 0.845) 1.741 4.277 ( 0.816 -0.658 1.674) 1.976 4.277 ( 0.816 0.658 1.674) 1.976 4.335 ( -1.926 -0.049 -0.918) 2.135 4.335 ( -1.926 0.049 -0.918) 2.135 4.943 ( -0.214 -0.449 -1.520) 1.599 4.943 ( -0.214 0.449 -1.520) 1.599 5.122 ( 0.263 -1.070 0.837) 1.384 5.122 ( 0.263 1.070 0.837) 1.384 5.386 ( -0.256 -1.160 0.637) 1.348 5.386 ( -0.256 1.160 0.637) 1.348 5.407 ( 0.132 -2.119 -0.924) 2.315 5.407 ( 0.132 2.119 -0.924) 2.315 5.650 ( -0.035 -2.209 -0.391) 2.244 5.650 ( -0.035 2.209 -0.391) 2.244 5.779 ( 0.096 -2.337 0.030) 2.339 5.779 ( 0.096 2.337 0.030) 2.339 6.036 ( 0.655 -0.679 1.680) 1.927 6.036 ( 0.655 0.679 1.680) 1.927 6.158 ( 0.932 -1.367 -0.156) 1.662 6.158 ( 0.932 1.367 -0.156) 1.662 7.898 ( -0.972 -4.416 -0.746) 4.582 7.898 ( -0.972 4.416 -0.746) 4.582 7.974 ( 1.363 -5.018 0.669) 5.242 7.974 ( 1.363 5.018 0.669) 5.242 8.493 ( -0.362 -2.936 0.519) 3.004 8.493 ( -0.362 2.936 0.519) 3.004 8.551 ( 1.386 -2.752 -0.343) 3.100 8.551 ( 1.386 2.752 -0.343) 3.100 8.941 ( -0.708 -0.997 0.676) 1.398 8.941 ( -0.708 0.997 0.676) 1.398 9.015 ( 1.402 -1.160 -0.882) 2.022 9.015 ( 1.402 1.160 -0.882) 2.022 9.463 ( -0.787 -2.180 0.743) 2.434 9.463 ( -0.787 2.180 0.743) 2.434 9.561 ( 0.275 -2.885 -1.272) 3.165 9.561 ( 0.275 2.885 -1.272) 3.165 11.000 ( -0.488 -0.758 0.392) 0.983 11.000 ( -0.488 0.758 0.392) 0.983 11.088 ( -0.539 -0.655 -0.246) 0.884 11.088 ( -0.539 0.655 -0.246) 0.884 11.347 ( 0.627 -1.346 0.686) 1.636 11.347 ( 0.627 1.346 0.686) 1.636 11.411 ( 0.799 -1.190 -0.345) 1.474 11.411 ( 0.799 1.190 -0.345) 1.474 ======================= Grid point 75 (40/57) ======================= q-point: (-0.33 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -4.341 -5.134 1.909) 6.989 0.769 ( -4.341 5.134 1.909) 6.989 0.895 ( 0.126 -0.973 -0.459) 1.083 0.895 ( 0.126 0.973 -0.459) 1.083 0.941 ( -2.403 -2.591 -2.175) 4.150 0.941 ( -2.403 2.591 -2.175) 4.150 1.019 ( -0.846 -1.506 -0.121) 1.731 1.019 ( -0.846 1.506 -0.121) 1.731 1.053 ( -1.175 -1.734 -0.741) 2.222 1.053 ( -1.175 1.734 -0.741) 2.222 1.080 ( -1.203 -2.274 0.989) 2.756 1.080 ( -1.203 2.274 0.989) 2.756 1.195 ( -0.317 -1.735 0.335) 1.795 1.195 ( -0.317 1.735 0.335) 1.795 1.214 ( -0.367 -1.220 -0.070) 1.276 1.214 ( -0.367 1.220 -0.070) 1.276 1.313 ( -0.365 -0.863 -1.353) 1.646 1.313 ( -0.365 0.863 -1.353) 1.646 1.374 ( -1.925 -0.366 -2.246) 2.981 1.374 ( -1.925 0.366 -2.246) 2.981 1.434 ( -1.389 -0.956 0.080) 1.688 1.434 ( -1.389 0.956 0.080) 1.688 1.483 ( -2.104 -1.811 0.386) 2.803 1.483 ( -2.104 1.811 0.386) 2.803 1.580 ( -1.435 -3.821 1.764) 4.446 1.580 ( -1.435 3.821 1.764) 4.446 1.751 ( -1.575 -2.200 -1.509) 3.098 1.751 ( -1.575 2.200 -1.509) 3.098 1.973 ( -1.403 -2.327 -0.306) 2.735 1.973 ( -1.403 2.327 -0.306) 2.735 2.067 ( 0.044 -0.573 -1.065) 1.210 2.067 ( 0.044 0.573 -1.065) 1.210 2.286 ( -2.684 -3.365 2.573) 5.014 2.286 ( -2.684 3.365 2.573) 5.014 2.350 ( -2.269 -3.557 -1.741) 4.564 2.350 ( -2.269 3.557 -1.741) 4.564 2.542 ( -2.217 -4.347 0.281) 4.888 2.542 ( -2.217 4.347 0.281) 4.888 2.567 ( 1.370 -0.820 -1.643) 2.291 2.567 ( 1.370 0.820 -1.643) 2.291 3.000 ( -1.051 -4.876 1.802) 5.303 3.000 ( -1.051 4.876 1.802) 5.303 3.072 ( -2.617 -7.190 -1.144) 7.737 3.072 ( -2.617 7.190 -1.144) 7.737 3.443 ( -2.750 -1.553 1.100) 3.344 3.443 ( -2.750 1.553 1.100) 3.344 3.491 ( -1.364 -1.236 -0.787) 2.002 3.491 ( -1.364 1.236 -0.787) 2.002 3.796 ( -3.385 -0.786 -0.314) 3.489 3.796 ( -3.385 0.786 -0.314) 3.489 3.892 ( -1.575 -3.304 0.910) 3.771 3.892 ( -1.575 3.304 0.910) 3.771 4.263 ( -3.361 -0.458 -1.924) 3.900 4.263 ( -3.361 0.458 -1.924) 3.900 4.301 ( -0.505 -0.236 1.804) 1.889 4.301 ( -0.505 0.236 1.804) 1.889 4.952 ( 1.770 -0.938 -0.666) 2.111 4.952 ( 1.770 0.938 -0.666) 2.111 5.121 ( -0.414 -2.292 0.061) 2.330 5.121 ( -0.414 2.292 0.061) 2.330 5.396 ( 0.533 -3.182 1.249) 3.459 5.396 ( 0.533 3.182 1.249) 3.459 5.410 ( 0.823 -2.073 -0.604) 2.311 5.410 ( 0.823 2.073 -0.604) 2.311 5.649 ( 0.359 -0.784 -0.793) 1.171 5.649 ( 0.359 0.784 -0.793) 1.171 5.781 ( -0.019 -1.178 0.129) 1.185 5.781 ( -0.019 1.178 0.129) 1.185 6.063 ( 1.253 -0.418 1.292) 1.847 6.063 ( 1.253 0.418 1.292) 1.847 6.179 ( 1.302 -1.550 -0.269) 2.041 6.179 ( 1.302 1.550 -0.269) 2.041 7.868 ( -1.335 -6.423 -0.784) 6.607 7.868 ( -1.335 6.423 -0.784) 6.607 8.023 ( 3.314 -6.592 0.655) 7.407 8.023 ( 3.314 6.592 0.655) 7.407 8.499 ( 0.984 -2.177 -0.203) 2.397 8.499 ( 0.984 2.177 -0.203) 2.397 8.577 ( 1.323 -2.572 0.249) 2.903 8.577 ( 1.323 2.572 0.249) 2.903 8.939 ( 0.033 -1.463 0.821) 1.678 8.939 ( 0.033 1.463 0.821) 1.678 9.048 ( 2.473 -1.213 -0.637) 2.827 9.048 ( 2.473 1.213 -0.637) 2.827 9.444 ( -1.573 -1.902 0.582) 2.536 9.444 ( -1.573 1.902 0.582) 2.536 9.553 ( -0.407 -3.460 -1.492) 3.790 9.553 ( -0.407 3.460 -1.492) 3.790 10.983 ( -1.524 -0.587 0.277) 1.656 10.983 ( -1.524 0.587 0.277) 1.656 11.067 ( -1.700 -0.787 -0.071) 1.875 11.067 ( -1.700 0.787 -0.071) 1.875 11.369 ( 1.517 -0.939 0.380) 1.824 11.369 ( 1.517 0.939 0.380) 1.824 11.443 ( 2.590 -1.733 0.135) 3.119 11.443 ( 2.590 1.733 0.135) 3.119 ======================= Grid point 77 (41/57) ======================= q-point: (-0.22 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -5.271 -7.606 1.696) 9.408 0.688 ( -5.271 7.606 1.696) 9.408 0.817 ( -7.228 -3.538 -0.365) 8.055 0.817 ( -7.228 3.538 -0.365) 8.055 0.936 ( -0.027 -1.424 1.308) 1.934 0.936 ( -0.027 1.424 1.308) 1.934 0.982 ( -1.496 -2.125 -0.878) 2.743 0.982 ( -1.496 2.125 -0.878) 2.743 1.028 ( -0.642 -0.964 -1.433) 1.842 1.028 ( -0.642 0.964 -1.433) 1.842 1.087 ( 0.376 -3.792 0.827) 3.900 1.087 ( 0.376 3.792 0.827) 3.900 1.155 ( -2.844 -1.206 -0.351) 3.109 1.155 ( -2.844 1.206 -0.351) 3.109 1.220 ( -1.477 -1.573 -0.731) 2.278 1.220 ( -1.477 1.573 -0.731) 2.278 1.249 ( -2.450 -2.189 0.442) 3.315 1.249 ( -2.450 2.189 0.442) 3.315 1.357 ( -2.325 -0.190 -0.554) 2.398 1.357 ( -2.325 0.190 -0.554) 2.398 1.399 ( -0.678 -2.520 -1.700) 3.114 1.399 ( -0.678 2.520 -1.700) 3.114 1.445 ( -0.881 -4.623 0.332) 4.717 1.445 ( -0.881 4.623 0.332) 4.717 1.590 ( 0.660 -0.856 0.745) 1.313 1.590 ( 0.660 0.856 0.745) 1.313 1.697 ( -2.572 -1.572 -2.539) 3.941 1.697 ( -2.572 1.572 -2.539) 3.941 1.956 ( -0.287 -1.902 0.157) 1.930 1.956 ( -0.287 1.902 0.157) 1.930 2.061 ( -0.205 -1.196 -0.984) 1.562 2.061 ( -0.205 1.196 -0.984) 1.562 2.252 ( -1.883 -2.690 2.231) 3.969 2.252 ( -1.883 2.690 2.231) 3.969 2.315 ( -0.651 -3.601 -1.134) 3.831 2.315 ( -0.651 3.601 -1.134) 3.831 2.499 ( -2.386 -4.758 0.571) 5.353 2.499 ( -2.386 4.758 0.571) 5.353 2.573 ( 0.239 -1.834 -1.975) 2.706 2.573 ( 0.239 1.834 -1.975) 2.706 2.985 ( -1.391 -5.000 1.133) 5.312 2.985 ( -1.391 5.000 1.133) 5.312 3.022 ( -1.764 -7.407 -1.143) 7.700 3.022 ( -1.764 7.407 -1.143) 7.700 3.388 ( -3.735 -2.258 1.279) 4.548 3.388 ( -3.735 2.258 1.279) 4.548 3.450 ( -2.731 -1.660 -0.408) 3.222 3.450 ( -2.731 1.660 -0.408) 3.222 3.736 ( -2.855 -1.827 0.200) 3.395 3.736 ( -2.855 1.827 0.200) 3.395 3.858 ( -2.442 -5.100 0.753) 5.705 3.858 ( -2.442 5.100 0.753) 5.705 4.184 ( -3.693 -0.745 -1.597) 4.092 4.184 ( -3.693 0.745 -1.597) 4.092 4.301 ( -0.358 -0.574 0.788) 1.039 4.301 ( -0.358 0.574 0.788) 1.039 4.996 ( 2.937 -1.455 -0.234) 3.286 4.996 ( 2.937 1.455 -0.234) 3.286 5.118 ( 0.396 -1.761 -0.449) 1.860 5.118 ( 0.396 1.761 -0.449) 1.860 5.407 ( 0.520 -2.679 -0.036) 2.729 5.407 ( 0.520 2.679 -0.036) 2.729 5.435 ( 1.659 -2.750 0.183) 3.217 5.435 ( 1.659 2.750 0.183) 3.217 5.660 ( 1.314 -1.352 -0.834) 2.062 5.660 ( 1.314 1.352 -0.834) 2.062 5.777 ( -0.511 -0.688 0.215) 0.884 5.777 ( -0.511 0.688 0.215) 0.884 6.085 ( 0.438 -0.410 0.906) 1.086 6.085 ( 0.438 0.410 0.906) 1.086 6.199 ( 0.914 -1.720 -0.241) 1.962 6.199 ( 0.914 1.720 -0.241) 1.962 7.854 ( 0.116 -6.726 0.243) 6.732 7.854 ( 0.116 6.726 0.243) 6.732 8.096 ( 4.508 -5.872 -1.077) 7.481 8.096 ( 4.508 5.872 -1.077) 7.481 8.529 ( 2.655 -2.175 -1.191) 3.633 8.529 ( 2.655 2.175 -1.191) 3.633 8.597 ( 0.522 -1.921 0.648) 2.093 8.597 ( 0.522 1.921 0.648) 2.093 8.951 ( 0.732 -1.784 1.795) 2.634 8.951 ( 0.732 1.784 1.795) 2.634 9.092 ( 2.389 -1.321 -0.659) 2.809 9.092 ( 2.389 1.321 -0.659) 2.809 9.415 ( -1.668 -1.918 0.448) 2.581 9.415 ( -1.668 1.918 0.448) 2.581 9.530 ( -1.271 -3.710 -1.987) 4.396 9.530 ( -1.271 3.710 -1.987) 4.396 10.951 ( -2.020 -0.646 0.332) 2.146 10.951 ( -2.020 0.646 0.332) 2.146 11.022 ( -3.119 -1.069 -0.248) 3.307 11.022 ( -3.119 1.069 -0.248) 3.307 11.407 ( 2.159 -0.397 1.038) 2.428 11.407 ( 2.159 0.397 1.038) 2.428 11.497 ( 2.975 -2.400 0.155) 3.826 11.497 ( 2.975 2.400 0.155) 3.826 ======================= Grid point 79 (42/57) ======================= q-point: (-0.11 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -7.323 -7.466 0.187) 10.460 0.576 ( -7.323 7.466 0.187) 10.460 0.689 ( -6.292 -7.229 7.710) 12.300 0.689 ( -6.292 7.229 7.710) 12.300 0.918 ( -2.210 -3.112 -2.399) 4.508 0.918 ( -2.210 3.112 -2.399) 4.508 0.975 ( 0.841 -3.420 -1.824) 3.966 0.975 ( 0.841 3.420 -1.824) 3.966 1.013 ( -0.519 -2.425 -0.677) 2.571 1.013 ( -0.519 2.425 -0.677) 2.571 1.061 ( -2.368 -1.762 -0.628) 3.018 1.061 ( -2.368 1.762 -0.628) 3.018 1.131 ( -0.047 -3.246 0.727) 3.326 1.131 ( -0.047 3.246 0.727) 3.326 1.160 ( -2.210 -2.260 -1.003) 3.316 1.160 ( -2.210 2.260 -1.003) 3.316 1.248 ( -0.174 -2.544 1.740) 3.087 1.248 ( -0.174 2.544 1.740) 3.087 1.296 ( -2.798 -1.480 -0.444) 3.196 1.296 ( -2.798 1.480 -0.444) 3.196 1.398 ( 1.208 -3.853 -1.870) 4.450 1.398 ( 1.208 3.853 -1.870) 4.450 1.454 ( 1.260 -4.844 0.226) 5.011 1.454 ( 1.260 4.844 0.226) 5.011 1.578 ( -1.219 -1.751 -2.422) 3.227 1.578 ( -1.219 1.751 -2.422) 3.227 1.665 ( 0.020 -2.787 -1.575) 3.201 1.665 ( 0.020 2.787 -1.575) 3.201 1.961 ( 0.402 -1.218 0.764) 1.493 1.961 ( 0.402 1.218 0.764) 1.493 2.053 ( -0.078 -1.499 -0.989) 1.798 2.053 ( -0.078 1.499 -0.989) 1.798 2.243 ( -0.458 -2.721 2.320) 3.605 2.243 ( -0.458 2.721 2.320) 3.605 2.311 ( 0.532 -3.691 -0.753) 3.805 2.311 ( 0.532 3.691 -0.753) 3.805 2.469 ( -1.244 -5.314 1.014) 5.551 2.469 ( -1.244 5.314 1.014) 5.551 2.560 ( -0.393 -3.001 -2.213) 3.749 2.560 ( -0.393 3.001 -2.213) 3.749 2.964 ( -1.177 -6.744 0.552) 6.868 2.964 ( -1.177 6.744 0.552) 6.868 3.002 ( 0.108 -7.606 -1.725) 7.800 3.002 ( 0.108 7.606 -1.725) 7.800 3.327 ( -3.079 -2.068 1.012) 3.845 3.327 ( -3.079 2.068 1.012) 3.845 3.393 ( -3.168 -1.473 0.492) 3.528 3.393 ( -3.168 1.473 0.492) 3.528 3.702 ( -1.050 -2.502 1.399) 3.052 3.702 ( -1.050 2.502 1.399) 3.052 3.817 ( -2.028 -6.403 0.244) 6.721 3.817 ( -2.028 6.403 0.244) 6.721 4.126 ( -1.852 -0.826 -0.482) 2.084 4.126 ( -1.852 0.826 -0.482) 2.084 4.293 ( -0.610 -0.783 -0.545) 1.133 4.293 ( -0.610 0.783 -0.545) 1.133 5.039 ( 1.171 -2.987 0.715) 3.287 5.039 ( 1.171 2.987 0.715) 3.287 5.134 ( 1.823 -2.843 -1.803) 3.828 5.134 ( 1.823 2.843 -1.803) 3.828 5.414 ( -0.004 -2.822 0.614) 2.888 5.414 ( -0.004 2.822 0.614) 2.888 5.469 ( 2.556 -3.093 -2.361) 4.655 5.469 ( 2.556 3.093 -2.361) 4.655 5.688 ( 1.905 -2.085 -0.320) 2.842 5.688 ( 1.905 2.085 -0.320) 2.842 5.765 ( -0.889 -1.374 0.196) 1.648 5.765 ( -0.889 1.374 0.196) 1.648 6.088 ( -0.393 -0.674 0.662) 1.023 6.088 ( -0.393 0.674 0.662) 1.023 6.208 ( 0.119 -1.781 -0.025) 1.785 6.208 ( 0.119 1.781 -0.025) 1.785 7.871 ( 0.897 -6.491 1.806) 6.797 7.871 ( 0.897 6.491 1.806) 6.797 8.168 ( 4.338 -3.479 -4.375) 7.076 8.168 ( 4.338 3.479 -4.375) 7.076 8.569 ( 0.905 -1.434 -0.750) 1.854 8.569 ( 0.905 1.434 -0.750) 1.854 8.608 ( 1.743 -1.372 -2.205) 3.128 8.608 ( 1.743 1.372 -2.205) 3.128 8.985 ( 1.527 -1.134 3.326) 3.831 8.985 ( 1.527 1.134 3.326) 3.831 9.122 ( 1.115 -1.409 -0.665) 1.916 9.122 ( 1.115 1.409 -0.665) 1.916 9.391 ( -0.988 -1.850 0.364) 2.128 9.391 ( -0.988 1.850 0.364) 2.128 9.491 ( -1.715 -2.692 -1.950) 3.740 9.491 ( -1.715 2.692 -1.950) 3.740 10.914 ( -2.353 -1.018 0.924) 2.725 10.914 ( -2.353 1.018 0.924) 2.725 10.960 ( -2.703 -0.294 -0.770) 2.826 10.960 ( -2.703 0.294 -0.770) 2.826 11.452 ( 1.764 -0.704 2.173) 2.886 11.452 ( 1.764 0.704 2.173) 2.886 11.544 ( 1.835 -2.813 -0.152) 3.362 11.544 ( 1.835 2.813 -0.152) 3.362 ======================= Grid point 90 (43/57) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( -1.365 0.000 -5.913) 6.068 0.331 ( 1.365 0.000 5.913) 6.068 0.537 ( -2.569 0.000 -10.482) 10.792 0.537 ( 2.569 0.000 10.482) 10.792 0.841 ( -2.587 0.000 0.408) 2.619 0.841 ( 2.587 0.000 -0.408) 2.619 0.930 ( -1.696 0.000 -8.718) 8.882 0.930 ( 1.696 0.000 8.718) 8.882 0.976 ( -0.296 0.000 -0.636) 0.702 0.976 ( 0.296 0.000 0.636) 0.702 1.042 ( 0.093 0.000 -2.215) 2.217 1.042 ( -0.093 0.000 2.215) 2.217 1.107 ( 1.758 0.000 -1.574) 2.360 1.107 ( -1.758 0.000 1.574) 2.360 1.110 ( -0.928 0.000 -1.474) 1.742 1.110 ( 0.928 0.000 1.474) 1.742 1.248 ( -1.930 0.000 -1.490) 2.438 1.248 ( 1.930 0.000 1.490) 2.438 1.295 ( -0.233 0.000 -2.344) 2.356 1.295 ( 0.233 0.000 2.344) 2.356 1.400 ( 0.954 0.000 -1.001) 1.383 1.400 ( -0.954 0.000 1.001) 1.383 1.465 ( -0.009 0.000 -1.404) 1.404 1.465 ( 0.009 0.000 1.404) 1.404 1.526 ( -2.580 0.000 -3.086) 4.022 1.526 ( 2.580 0.000 3.086) 4.022 1.727 ( -2.457 0.000 -0.328) 2.479 1.727 ( 2.457 0.000 0.328) 2.479 2.015 ( 2.283 0.000 -1.276) 2.616 2.015 ( -2.283 0.000 1.276) 2.616 2.045 ( -2.087 0.000 -0.109) 2.089 2.045 ( 2.087 0.000 0.109) 2.089 2.279 ( -0.781 0.000 -1.800) 1.962 2.279 ( 0.781 0.000 1.800) 1.962 2.333 ( -0.082 0.000 -1.832) 1.834 2.333 ( 0.082 0.000 1.832) 1.834 2.519 ( -0.755 0.000 -1.472) 1.655 2.519 ( 0.755 0.000 1.472) 1.655 2.595 ( -1.284 0.000 -0.454) 1.362 2.595 ( 1.284 0.000 0.454) 1.362 2.779 ( -2.600 0.000 0.358) 2.625 2.779 ( 2.600 0.000 -0.358) 2.625 3.239 ( 0.766 0.000 -0.391) 0.860 3.239 ( -0.766 0.000 0.391) 0.860 3.378 ( -0.124 0.000 -0.796) 0.806 3.378 ( 0.124 0.000 0.796) 0.806 3.391 ( -1.071 0.000 -1.989) 2.259 3.391 ( 1.071 0.000 1.989) 2.259 3.500 ( -0.444 0.000 -1.068) 1.157 3.500 ( 0.444 0.000 1.068) 1.157 3.876 ( -1.692 0.000 -4.086) 4.423 3.876 ( 1.692 0.000 4.086) 4.423 4.125 ( 0.336 0.000 -0.396) 0.519 4.125 ( -0.336 0.000 0.396) 0.519 4.270 ( -3.262 0.000 0.726) 3.342 4.270 ( 3.262 0.000 -0.726) 3.342 4.883 ( 0.315 0.000 -2.945) 2.962 4.883 ( -0.315 0.000 2.945) 2.962 4.976 ( -1.919 0.000 -1.092) 2.207 4.976 ( 1.919 0.000 1.092) 2.207 5.333 ( -1.594 0.000 -0.171) 1.603 5.333 ( 1.594 0.000 0.171) 1.603 5.433 ( -0.371 0.000 -3.311) 3.331 5.433 ( 0.371 0.000 3.311) 3.331 5.674 ( -0.459 0.000 -0.820) 0.940 5.674 ( 0.459 0.000 0.820) 0.940 5.852 ( -1.121 0.000 -0.151) 1.131 5.852 ( 1.121 0.000 0.151) 1.131 6.084 ( -0.794 0.000 -0.241) 0.830 6.084 ( 0.794 0.000 0.241) 0.830 6.240 ( 0.920 0.000 -0.949) 1.322 6.240 ( -0.920 0.000 0.949) 1.322 7.646 ( -0.156 0.000 0.029) 0.159 7.646 ( 0.156 0.000 -0.029) 0.159 8.103 ( -0.489 0.000 -5.217) 5.240 8.103 ( 0.489 0.000 5.217) 5.240 8.529 ( -1.054 0.000 0.095) 1.059 8.529 ( 1.054 0.000 -0.095) 1.059 8.629 ( 0.526 0.000 -0.865) 1.012 8.629 ( -0.526 0.000 0.865) 1.012 9.101 ( 0.428 0.000 -0.593) 0.732 9.101 ( -0.428 0.000 0.593) 0.732 9.154 ( 2.301 0.000 -1.410) 2.698 9.154 ( -2.301 0.000 1.410) 2.698 9.333 ( 0.524 0.000 -2.044) 2.110 9.333 ( -0.524 0.000 2.044) 2.110 9.456 ( -3.499 0.000 0.570) 3.545 9.456 ( 3.499 0.000 -0.570) 3.545 10.909 ( -1.833 0.000 0.540) 1.911 10.909 ( 1.833 0.000 -0.540) 1.911 10.930 ( 0.260 0.000 -1.998) 2.015 10.930 ( -0.260 0.000 1.998) 2.015 11.477 ( -0.588 0.000 0.083) 0.594 11.477 ( 0.588 0.000 -0.083) 0.594 11.668 ( -0.823 0.000 -0.495) 0.961 11.668 ( 0.823 0.000 0.495) 0.961 ======================= Grid point 92 (44/57) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 1.604 0.000 -5.894) 6.109 0.361 ( -1.189 0.000 1.468) 1.889 0.520 ( 6.301 0.000 -7.149) 9.529 0.662 ( 5.136 0.000 9.086) 10.437 0.831 ( 3.044 0.000 -2.086) 3.690 0.854 ( 4.926 0.000 -13.431) 14.306 0.959 ( 2.296 0.000 0.585) 2.369 0.990 ( 1.688 0.000 1.172) 2.055 1.001 ( 1.906 0.000 -0.076) 1.908 1.031 ( 2.766 0.000 2.268) 3.577 1.067 ( 2.881 0.000 -0.494) 2.923 1.091 ( 1.726 0.000 -1.590) 2.347 1.101 ( 1.545 0.000 8.130) 8.276 1.111 ( 2.713 0.000 -2.060) 3.406 1.144 ( 2.878 0.000 -0.909) 3.018 1.158 ( 3.174 0.000 0.901) 3.299 1.215 ( 0.291 0.000 -2.089) 2.110 1.281 ( 0.543 0.000 1.640) 1.727 1.294 ( 1.904 0.000 -0.073) 1.905 1.298 ( -1.060 0.000 2.161) 2.407 1.371 ( -2.414 0.000 1.151) 2.674 1.407 ( 0.644 0.000 -0.612) 0.889 1.458 ( -0.746 0.000 0.219) 0.777 1.485 ( 1.675 0.000 1.802) 2.461 1.491 ( 1.282 0.000 -4.044) 4.243 1.575 ( 0.927 0.000 1.458) 1.728 1.679 ( -0.917 0.000 -2.477) 2.642 1.748 ( 0.318 0.000 -2.552) 2.571 1.980 ( -3.833 0.000 1.681) 4.186 1.991 ( -0.968 0.000 1.489) 1.776 2.056 ( -0.793 0.000 0.703) 1.060 2.064 ( 2.570 0.000 -0.529) 2.624 2.253 ( -0.466 0.000 -2.268) 2.315 2.271 ( -1.982 0.000 0.158) 1.989 2.324 ( -0.034 0.000 -0.457) 0.458 2.357 ( 1.280 0.000 3.410) 3.643 2.493 ( -1.818 0.000 -2.101) 2.778 2.560 ( 3.116 0.000 -0.354) 3.137 2.581 ( 1.021 0.000 -1.855) 2.117 2.607 ( 0.013 0.000 -0.091) 0.092 2.759 ( 0.012 0.000 1.109) 1.109 2.843 ( 4.014 0.000 0.108) 4.016 3.249 ( 1.225 0.000 0.379) 1.282 3.278 ( 3.478 0.000 -0.392) 3.500 3.369 ( 0.073 0.000 -0.778) 0.781 3.370 ( 0.321 0.000 -0.245) 0.404 3.404 ( 1.969 0.000 0.410) 2.011 3.441 ( 2.632 0.000 2.940) 3.946 3.538 ( 4.126 0.000 0.098) 4.127 3.553 ( 4.026 0.000 0.317) 4.038 3.822 ( -1.736 0.000 -3.944) 4.310 3.912 ( 0.190 0.000 3.505) 3.510 4.139 ( 1.351 0.000 0.657) 1.502 4.149 ( 2.012 0.000 0.242) 2.026 4.185 ( -4.147 0.000 -1.795) 4.519 4.287 ( -0.272 0.000 -1.472) 1.497 4.878 ( 0.554 0.000 -2.750) 2.805 4.889 ( -0.708 0.000 1.357) 1.531 4.936 ( -1.201 0.000 -0.346) 1.250 5.005 ( 0.803 0.000 0.868) 1.183 5.310 ( -0.862 0.000 0.481) 0.988 5.358 ( 0.561 0.000 0.669) 0.873 5.415 ( -0.006 0.000 -3.861) 3.861 5.467 ( 1.356 0.000 3.572) 3.821 5.655 ( -1.135 0.000 -0.865) 1.427 5.682 ( 0.108 0.000 0.314) 0.333 5.838 ( -0.405 0.000 0.328) 0.521 5.876 ( 1.328 0.000 -0.056) 1.329 6.077 ( 0.114 0.000 -0.223) 0.250 6.100 ( 0.458 0.000 0.131) 0.476 6.213 ( -2.185 0.000 0.127) 2.189 6.240 ( -0.562 0.000 0.002) 0.562 7.650 ( 0.494 0.000 -0.002) 0.494 7.655 ( 0.740 0.000 -0.071) 0.743 8.067 ( -0.696 0.000 -4.649) 4.701 8.127 ( -0.532 0.000 4.437) 4.469 8.510 ( -0.930 0.000 0.122) 0.938 8.540 ( -0.106 0.000 -0.067) 0.125 8.620 ( -0.922 0.000 1.212) 1.523 8.630 ( -0.212 0.000 0.669) 0.702 9.086 ( -1.729 0.000 0.722) 1.874 9.099 ( -0.603 0.000 -0.754) 0.965 9.112 ( -2.582 0.000 2.469) 3.572 9.130 ( -3.439 0.000 -3.599) 4.978 9.336 ( -0.155 0.000 1.892) 1.898 9.338 ( 1.191 0.000 -1.920) 2.259 9.455 ( 3.001 0.000 2.293) 3.777 9.515 ( 3.017 0.000 -3.114) 4.336 10.910 ( 1.060 0.000 1.130) 1.549 10.936 ( 1.637 0.000 -2.200) 2.742 10.955 ( 2.121 0.000 1.660) 2.694 10.973 ( 3.859 0.000 2.054) 4.371 11.454 ( -1.874 0.000 0.197) 1.884 11.471 ( -1.229 0.000 -0.214) 1.247 11.625 ( -3.433 0.000 0.977) 3.569 11.639 ( -4.413 0.000 0.166) 4.416 ======================= Grid point 93 (45/57) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 4.875 0.000 -3.162) 5.810 0.364 ( 3.509 0.000 -3.379) 4.871 0.631 ( 6.712 0.000 -2.476) 7.154 0.789 ( 4.123 0.000 7.025) 8.145 0.895 ( 3.017 0.000 -7.147) 7.758 0.902 ( 4.398 0.000 -1.616) 4.685 0.998 ( 4.371 0.000 -0.899) 4.463 1.022 ( 1.002 0.000 0.142) 1.012 1.029 ( 0.922 0.000 -0.328) 0.979 1.058 ( 1.631 0.000 -1.586) 2.275 1.113 ( -0.251 0.000 0.818) 0.856 1.117 ( 2.064 0.000 -0.294) 2.085 1.142 ( 3.243 0.000 -2.489) 4.088 1.152 ( -1.003 0.000 1.582) 1.873 1.170 ( 1.884 0.000 0.211) 1.896 1.233 ( 2.428 0.000 0.383) 2.458 1.253 ( 2.754 0.000 0.440) 2.789 1.289 ( 0.392 0.000 0.085) 0.401 1.319 ( 1.198 0.000 0.480) 1.290 1.348 ( 4.025 0.000 2.237) 4.605 1.359 ( 0.934 0.000 2.068) 2.269 1.430 ( 1.787 0.000 0.590) 1.882 1.465 ( 1.500 0.000 0.664) 1.640 1.499 ( 1.290 0.000 -3.189) 3.440 1.554 ( 3.172 0.000 -1.575) 3.542 1.569 ( 0.306 0.000 3.051) 3.066 1.700 ( 3.912 0.000 -1.106) 4.066 1.721 ( -1.729 0.000 -2.372) 2.935 1.946 ( -1.068 0.000 2.920) 3.109 1.981 ( -1.350 0.000 1.652) 2.134 2.047 ( 0.104 0.000 -0.064) 0.122 2.096 ( 1.173 0.000 -0.766) 1.401 2.238 ( -1.207 0.000 0.091) 1.210 2.249 ( 0.817 0.000 -0.934) 1.241 2.338 ( 1.673 0.000 0.171) 1.681 2.401 ( 1.610 0.000 2.740) 3.178 2.451 ( -0.945 0.000 -1.660) 1.910 2.593 ( 0.602 0.000 -2.058) 2.144 2.605 ( 2.114 0.000 -1.795) 2.774 2.620 ( 1.678 0.000 0.661) 1.803 2.787 ( 2.296 0.000 1.467) 2.724 2.914 ( 3.372 0.000 -0.023) 3.372 3.274 ( 0.992 0.000 0.964) 1.383 3.344 ( 2.733 0.000 -0.572) 2.792 3.384 ( 2.674 0.000 -0.829) 2.799 3.400 ( 2.909 0.000 -0.699) 2.992 3.463 ( 4.005 0.000 0.876) 4.100 3.500 ( 1.779 0.000 3.311) 3.759 3.623 ( 4.396 0.000 0.618) 4.439 3.626 ( 3.568 0.000 -0.399) 3.590 3.788 ( -0.003 0.000 -2.979) 2.979 3.924 ( -0.348 0.000 2.838) 2.859 4.135 ( 0.546 0.000 -1.627) 1.716 4.176 ( 2.358 0.000 0.577) 2.427 4.206 ( 2.978 0.000 0.965) 3.131 4.271 ( -0.205 0.000 -1.475) 1.489 4.869 ( -0.857 0.000 -0.765) 1.149 4.878 ( 0.844 0.000 -2.151) 2.311 4.937 ( 0.155 0.000 1.840) 1.847 5.016 ( 0.013 0.000 0.478) 0.478 5.302 ( -0.394 0.000 0.262) 0.473 5.348 ( -1.843 0.000 0.128) 1.847 5.404 ( 0.710 0.000 -2.717) 2.808 5.501 ( 0.142 0.000 3.297) 3.300 5.631 ( -0.871 0.000 -0.656) 1.091 5.679 ( -0.399 0.000 -0.639) 0.753 5.841 ( 0.335 0.000 1.060) 1.112 5.895 ( 0.880 0.000 -0.618) 1.075 6.079 ( -0.018 0.000 -0.211) 0.211 6.090 ( -1.703 0.000 0.171) 1.711 6.176 ( -1.087 0.000 -1.211) 1.627 6.223 ( -1.451 0.000 1.137) 1.843 7.663 ( 0.869 0.000 -0.008) 0.869 7.670 ( 0.917 0.000 -0.137) 0.927 8.039 ( -0.157 0.000 -3.203) 3.207 8.124 ( -1.579 0.000 2.760) 3.180 8.493 ( -1.103 0.000 0.082) 1.106 8.518 ( -2.175 0.000 0.263) 2.191 8.607 ( -0.838 0.000 0.225) 0.867 8.631 ( -0.272 0.000 1.270) 1.299 9.034 ( -2.925 0.000 -4.755) 5.583 9.051 ( -2.404 0.000 1.145) 2.663 9.078 ( -2.475 0.000 1.857) 3.094 9.084 ( -1.524 0.000 -1.102) 1.881 9.351 ( 0.922 0.000 1.689) 1.924 9.361 ( 2.192 0.000 -1.737) 2.797 9.533 ( 2.603 0.000 4.514) 5.211 9.540 ( 1.804 0.000 -3.399) 3.848 10.940 ( 1.516 0.000 0.757) 1.694 10.961 ( 2.050 0.000 -2.064) 2.909 11.015 ( 3.254 0.000 1.037) 3.415 11.049 ( 2.739 0.000 3.062) 4.109 11.418 ( -2.089 0.000 0.494) 2.147 11.433 ( -2.558 0.000 -0.369) 2.585 11.528 ( -6.219 0.000 -2.010) 6.536 11.563 ( -3.746 0.000 1.188) 3.930 ======================= Grid point 94 (46/57) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 5.263 0.000 0.000) 5.263 0.456 ( 6.666 0.000 -1.633) 6.863 0.731 ( 6.016 0.000 -3.322) 6.872 0.867 ( 1.862 0.000 2.890) 3.438 0.903 ( 0.538 0.000 0.394) 0.667 0.971 ( 3.778 0.000 -0.099) 3.779 1.034 ( 0.495 0.000 0.916) 1.041 1.039 ( 0.695 0.000 -1.264) 1.443 1.072 ( 0.371 0.000 -2.531) 2.558 1.073 ( 1.002 0.000 0.472) 1.108 1.088 ( -3.028 0.000 1.272) 3.284 1.125 ( -0.985 0.000 0.658) 1.184 1.143 ( -0.099 0.000 1.100) 1.105 1.154 ( 0.869 0.000 -3.105) 3.225 1.222 ( 2.818 0.000 -1.077) 3.017 1.255 ( 1.156 0.000 1.312) 1.749 1.292 ( 1.822 0.000 0.915) 2.039 1.325 ( 2.043 0.000 0.246) 2.058 1.333 ( 0.555 0.000 -0.509) 0.753 1.409 ( 3.339 0.000 0.136) 3.342 1.416 ( 1.787 0.000 0.269) 1.807 1.464 ( 1.128 0.000 1.197) 1.644 1.469 ( -1.215 0.000 1.056) 1.609 1.536 ( 1.248 0.000 -2.788) 3.055 1.550 ( 4.392 0.000 -1.397) 4.609 1.625 ( -1.791 0.000 -3.892) 4.284 1.716 ( 3.616 0.000 3.836) 5.272 1.776 ( 3.815 0.000 -0.349) 3.830 1.951 ( -0.167 0.000 2.475) 2.480 1.959 ( -1.198 0.000 0.352) 1.248 2.061 ( 1.333 0.000 -0.098) 1.336 2.105 ( 0.129 0.000 0.125) 0.179 2.232 ( 0.393 0.000 0.255) 0.468 2.262 ( 0.380 0.000 0.303) 0.486 2.376 ( 2.245 0.000 -0.614) 2.327 2.434 ( 0.763 0.000 1.499) 1.682 2.463 ( 2.776 0.000 -0.520) 2.824 2.590 ( -0.065 0.000 -1.405) 1.407 2.632 ( 1.383 0.000 -0.411) 1.443 2.647 ( 1.009 0.000 -0.082) 1.012 2.854 ( 3.921 0.000 1.545) 4.215 2.961 ( 1.845 0.000 -0.623) 1.947 3.297 ( 0.987 0.000 1.339) 1.664 3.359 ( 0.170 0.000 -1.279) 1.290 3.453 ( 3.581 0.000 0.542) 3.622 3.454 ( 2.996 0.000 -0.632) 3.062 3.535 ( 0.890 0.000 2.055) 2.239 3.544 ( 3.887 0.000 -0.077) 3.887 3.678 ( 2.438 0.000 -0.247) 2.451 3.693 ( 2.890 0.000 0.075) 2.891 3.793 ( 1.646 0.000 -1.529) 2.246 3.921 ( -1.413 0.000 1.709) 2.217 4.175 ( 3.260 0.000 0.759) 3.347 4.227 ( 2.723 0.000 0.281) 2.738 4.262 ( 2.428 0.000 1.011) 2.630 4.269 ( 0.669 0.000 -1.348) 1.505 4.866 ( 0.949 0.000 0.127) 0.957 4.890 ( 1.364 0.000 -1.493) 2.022 4.945 ( -0.290 0.000 1.570) 1.596 5.005 ( -1.221 0.000 -0.814) 1.467 5.294 ( -0.364 0.000 -0.672) 0.764 5.310 ( -1.827 0.000 -0.195) 1.838 5.408 ( 0.768 0.000 -1.419) 1.614 5.494 ( -2.012 0.000 1.253) 2.371 5.623 ( 0.178 0.000 0.218) 0.281 5.664 ( -0.740 0.000 -0.876) 1.147 5.857 ( 0.667 0.000 1.472) 1.616 5.901 ( 0.168 0.000 -1.131) 1.143 6.055 ( -1.873 0.000 0.916) 2.085 6.070 ( -0.745 0.000 -0.414) 0.852 6.161 ( -0.030 0.000 -1.508) 1.508 6.199 ( -1.884 0.000 1.699) 2.537 7.678 ( 0.785 0.000 0.015) 0.785 7.684 ( 0.659 0.000 -0.180) 0.683 8.032 ( 0.666 0.000 -1.677) 1.804 8.100 ( -1.937 0.000 1.300) 2.333 8.468 ( -1.500 0.000 -0.234) 1.518 8.475 ( -2.385 0.000 0.672) 2.477 8.598 ( 0.076 0.000 -0.562) 0.567 8.628 ( -0.689 0.000 1.116) 1.312 8.982 ( -0.649 0.000 -3.731) 3.787 9.012 ( -2.224 0.000 0.750) 2.347 9.041 ( -2.340 0.000 1.704) 2.895 9.045 ( -1.980 0.000 -0.740) 2.114 9.382 ( 1.403 0.000 1.745) 2.239 9.395 ( 2.137 0.000 -1.796) 2.791 9.558 ( 1.850 0.000 -2.818) 3.371 9.581 ( 0.432 0.000 3.896) 3.920 10.970 ( 1.335 0.000 0.526) 1.435 10.986 ( 1.479 0.000 -1.622) 2.195 11.072 ( 2.347 0.000 0.723) 2.456 11.100 ( 1.362 0.000 2.333) 2.702 11.379 ( -2.608 0.000 -0.543) 2.664 11.381 ( -2.690 0.000 -0.435) 2.725 11.429 ( -2.593 0.000 -1.007) 2.782 11.502 ( -3.293 0.000 0.497) 3.330 ======================= Grid point 95 (47/57) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 2.874 0.000 1.659) 3.318 0.536 ( 1.877 0.000 -1.575) 2.450 0.839 ( 7.439 0.000 -2.905) 7.986 0.902 ( 0.508 0.000 1.959) 2.024 0.924 ( 0.649 0.000 2.541) 2.622 0.980 ( -4.184 0.000 -2.363) 4.805 1.046 ( 0.112 0.000 -0.669) 0.678 1.048 ( 1.106 0.000 -1.023) 1.506 1.048 ( 0.270 0.000 1.183) 1.213 1.054 ( -2.280 0.000 3.296) 4.007 1.067 ( 0.861 0.000 -2.518) 2.661 1.093 ( -2.383 0.000 1.730) 2.945 1.157 ( 0.612 0.000 -1.356) 1.488 1.158 ( 0.430 0.000 -0.142) 0.453 1.258 ( 1.964 0.000 -1.800) 2.664 1.272 ( -0.513 0.000 2.409) 2.463 1.328 ( 0.932 0.000 0.488) 1.052 1.336 ( -0.012 0.000 -0.342) 0.343 1.370 ( 2.759 0.000 0.635) 2.831 1.413 ( -0.880 0.000 -2.342) 2.502 1.460 ( 0.055 0.000 2.508) 2.509 1.466 ( 2.411 0.000 -0.055) 2.411 1.476 ( -0.648 0.000 1.540) 1.671 1.523 ( -2.702 0.000 -4.922) 5.615 1.594 ( 1.453 0.000 0.423) 1.514 1.602 ( 1.406 0.000 -0.756) 1.597 1.794 ( 2.507 0.000 1.328) 2.837 1.817 ( 0.560 0.000 -0.390) 0.683 1.949 ( 0.366 0.000 -1.211) 1.265 1.954 ( -0.763 0.000 2.087) 2.222 2.088 ( 1.499 0.000 -0.345) 1.538 2.105 ( -0.503 0.000 0.698) 0.860 2.246 ( 0.824 0.000 0.163) 0.840 2.260 ( -0.607 0.000 0.151) 0.625 2.414 ( 2.144 0.000 -0.767) 2.277 2.439 ( -0.816 0.000 0.782) 1.130 2.523 ( 3.113 0.000 0.567) 3.165 2.571 ( -1.497 0.000 -1.128) 1.875 2.651 ( 0.673 0.000 0.325) 0.748 2.657 ( 0.189 0.000 -0.273) 0.332 2.929 ( 3.031 0.000 1.586) 3.421 2.970 ( -0.526 0.000 -1.276) 1.380 3.323 ( 1.122 0.000 1.356) 1.760 3.347 ( -0.722 0.000 -1.280) 1.469 3.493 ( 1.417 0.000 -0.569) 1.527 3.497 ( 0.715 0.000 1.002) 1.231 3.564 ( 1.304 0.000 1.425) 1.932 3.582 ( 0.606 0.000 -1.625) 1.734 3.718 ( 1.547 0.000 0.542) 1.639 3.727 ( 0.808 0.000 -0.292) 0.859 3.831 ( 2.936 0.000 -0.474) 2.974 3.886 ( -2.904 0.000 0.605) 2.966 4.234 ( 2.069 0.000 1.636) 2.637 4.258 ( 0.370 0.000 -1.514) 1.559 4.285 ( 1.381 0.000 0.044) 1.382 4.295 ( 0.522 0.000 0.521) 0.738 4.903 ( 2.350 0.000 1.211) 2.644 4.912 ( 1.549 0.000 -1.025) 1.858 4.939 ( -1.004 0.000 1.244) 1.598 4.964 ( -2.392 0.000 -1.789) 2.987 5.285 ( -0.075 0.000 -1.019) 1.022 5.286 ( -0.756 0.000 0.452) 0.881 5.421 ( 1.316 0.000 -0.803) 1.542 5.453 ( -2.446 0.000 0.418) 2.481 5.634 ( 0.605 0.000 0.409) 0.730 5.647 ( -0.640 0.000 -0.563) 0.853 5.876 ( 0.634 0.000 1.466) 1.598 5.893 ( -0.354 0.000 -1.379) 1.424 6.039 ( -0.393 0.000 1.580) 1.628 6.051 ( -0.767 0.000 -1.094) 1.336 6.160 ( 0.769 0.000 -1.631) 1.803 6.174 ( -1.611 0.000 1.765) 2.390 7.689 ( 0.348 0.000 0.066) 0.354 7.691 ( 0.187 0.000 -0.142) 0.235 8.045 ( 1.292 0.000 -0.731) 1.485 8.070 ( -1.718 0.000 0.600) 1.819 8.444 ( -0.607 0.000 -0.661) 0.897 8.445 ( -1.120 0.000 0.823) 1.389 8.604 ( 0.826 0.000 -0.783) 1.138 8.617 ( -0.994 0.000 0.914) 1.351 8.969 ( 0.687 0.000 -2.295) 2.396 8.981 ( -1.501 0.000 1.111) 1.867 9.014 ( -1.175 0.000 1.255) 1.719 9.014 ( -0.739 0.000 -0.759) 1.060 9.410 ( 0.519 0.000 1.905) 1.975 9.416 ( 0.972 0.000 -1.923) 2.155 9.579 ( 1.692 0.000 -2.570) 3.077 9.591 ( -0.959 0.000 2.961) 3.112 10.991 ( 0.620 0.000 0.605) 0.866 10.997 ( 0.426 0.000 -1.043) 1.127 11.108 ( 1.270 0.000 0.356) 1.319 11.120 ( -0.053 0.000 0.847) 0.848 11.334 ( -1.031 0.000 -0.883) 1.358 11.339 ( -1.534 0.000 -0.152) 1.542 11.419 ( 0.768 0.000 0.575) 0.959 11.451 ( -2.293 0.000 -0.263) 2.308 ======================= Grid point 100 (48/57) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 0.142 4.119 -8.560) 9.500 0.531 ( -0.142 4.119 8.560) 9.500 0.678 ( 1.138 16.255 -0.979) 16.324 0.678 ( -1.138 16.255 0.979) 16.324 0.797 ( -2.659 -2.832 -4.683) 6.085 0.797 ( 2.659 -2.832 4.683) 6.085 0.874 ( -1.584 -2.273 -7.773) 8.252 0.874 ( 1.584 -2.273 7.773) 8.252 1.003 ( -0.552 1.615 -0.549) 1.793 1.003 ( 0.552 1.615 0.549) 1.793 1.024 ( 1.577 -2.425 -4.196) 5.097 1.024 ( -1.577 -2.425 4.196) 5.097 1.108 ( 0.181 2.253 -3.272) 3.977 1.108 ( -0.181 2.253 3.272) 3.977 1.140 ( -0.841 0.623 -0.842) 1.343 1.140 ( 0.841 0.623 0.842) 1.343 1.220 ( 0.043 -1.225 -1.389) 1.853 1.220 ( -0.043 -1.225 1.389) 1.853 1.306 ( 0.801 0.171 -1.811) 1.987 1.306 ( -0.801 0.171 1.811) 1.987 1.419 ( -1.061 0.386 0.037) 1.129 1.419 ( 1.061 0.386 -0.037) 1.129 1.455 ( -0.061 -0.797 -2.676) 2.793 1.455 ( 0.061 -0.797 2.676) 2.793 1.521 ( -1.644 0.003 -2.206) 2.751 1.521 ( 1.644 0.003 2.206) 2.751 1.690 ( -1.816 -2.897 -1.365) 3.681 1.690 ( 1.816 -2.897 1.365) 3.681 2.000 ( -1.349 -0.633 -0.516) 1.577 2.000 ( 1.349 -0.633 0.516) 1.577 2.042 ( -1.029 -0.814 -1.131) 1.732 2.042 ( 1.029 -0.814 1.131) 1.732 2.261 ( 0.046 0.129 -1.199) 1.207 2.261 ( -0.046 0.129 1.199) 1.207 2.394 ( 0.449 3.737 -3.044) 4.841 2.394 ( -0.449 3.737 3.044) 4.841 2.420 ( -0.080 -6.618 -1.867) 6.876 2.420 ( 0.080 -6.618 1.867) 6.876 2.582 ( 0.046 -2.113 -0.737) 2.239 2.582 ( -0.046 -2.113 0.737) 2.239 2.824 ( 0.315 4.265 -0.690) 4.332 2.824 ( -0.315 4.265 0.690) 4.332 3.143 ( -0.114 -7.463 -0.602) 7.488 3.143 ( 0.114 -7.463 0.602) 7.488 3.326 ( -0.728 -1.812 -0.890) 2.146 3.326 ( 0.728 -1.812 0.890) 2.146 3.388 ( 0.160 -1.062 -1.229) 1.632 3.388 ( -0.160 -1.062 1.229) 1.632 3.616 ( 1.248 7.267 -0.966) 7.437 3.616 ( -1.248 7.267 0.966) 7.437 3.849 ( -1.020 -2.177 -3.489) 4.238 3.849 ( 1.020 -2.177 3.489) 4.238 4.132 ( 0.429 -0.814 -0.502) 1.048 4.132 ( -0.429 -0.814 0.502) 1.048 4.232 ( -0.930 0.631 -1.722) 2.056 4.232 ( 0.930 0.631 1.722) 2.056 4.994 ( -0.660 4.201 -1.789) 4.614 4.994 ( 0.660 4.201 1.789) 4.614 5.089 ( 1.699 6.373 -3.133) 7.302 5.089 ( -1.699 6.373 3.133) 7.302 5.373 ( -0.467 2.831 -1.146) 3.090 5.373 ( 0.467 2.831 1.146) 3.090 5.429 ( -2.481 0.648 -0.334) 2.586 5.429 ( 2.481 0.648 0.334) 2.586 5.678 ( -1.074 0.807 -0.499) 1.433 5.678 ( 1.074 0.807 0.499) 1.433 5.817 ( -0.367 -2.828 -0.371) 2.876 5.817 ( 0.367 -2.828 0.371) 2.876 6.089 ( -0.491 0.326 -0.446) 0.739 6.089 ( 0.491 0.326 0.446) 0.739 6.221 ( 0.052 -1.241 -1.217) 1.739 6.221 ( -0.052 -1.241 1.217) 1.739 7.800 ( -0.421 11.064 -6.551) 12.865 7.800 ( 0.421 11.064 6.551) 12.865 8.093 ( -0.551 -1.283 -5.756) 5.923 8.093 ( 0.551 -1.283 5.756) 5.923 8.531 ( -0.852 0.044 -0.753) 1.138 8.531 ( 0.852 0.044 0.753) 1.138 8.617 ( 0.283 -0.912 -1.311) 1.622 8.617 ( -0.283 -0.912 1.311) 1.622 9.075 ( -0.067 -1.527 -0.640) 1.657 9.075 ( 0.067 -1.527 0.640) 1.657 9.140 ( 0.239 -1.218 -0.824) 1.490 9.140 ( -0.239 -1.218 0.824) 1.490 9.370 ( 0.027 2.553 -1.670) 3.051 9.370 ( -0.027 2.553 1.670) 3.051 9.449 ( -2.022 -0.582 -0.897) 2.287 9.449 ( 2.022 -0.582 0.897) 2.287 10.906 ( -0.295 -0.198 -0.279) 0.452 10.906 ( 0.295 -0.198 0.279) 0.452 10.924 ( 0.090 -0.387 -1.506) 1.557 10.924 ( -0.090 -0.387 1.506) 1.557 11.490 ( -0.406 1.167 -0.740) 1.440 11.490 ( 0.406 1.167 0.740) 1.440 11.615 ( 0.225 -3.865 -1.171) 4.045 11.615 ( -0.225 -3.865 1.171) 4.045 ======================= Grid point 102 (49/57) ======================= q-point: ( 0.11 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 4.451 3.059 -7.611) 9.333 0.579 ( 1.373 11.174 2.309) 11.492 0.689 ( 1.666 17.268 1.396) 17.405 0.717 ( 2.873 8.317 3.714) 9.551 0.779 ( 3.056 -3.095 -2.014) 4.793 0.845 ( 4.723 0.571 -9.392) 10.528 0.909 ( 3.638 -3.340 4.459) 6.653 0.972 ( 3.222 -2.336 3.749) 5.468 1.009 ( 1.642 0.730 -0.373) 1.835 1.031 ( 1.169 -0.708 1.117) 1.765 1.042 ( 2.358 0.337 0.634) 2.465 1.057 ( 3.665 -2.610 -3.378) 5.626 1.103 ( 1.438 0.753 -2.139) 2.685 1.125 ( 1.722 1.474 0.389) 2.300 1.145 ( 0.875 0.204 0.204) 0.922 1.188 ( 2.712 -0.005 1.360) 3.034 1.205 ( 1.518 0.841 1.208) 2.115 1.258 ( 1.930 -0.282 -1.064) 2.222 1.299 ( -1.031 -0.380 1.721) 2.042 1.324 ( 2.117 1.064 -0.698) 2.470 1.370 ( -3.274 -0.580 -0.821) 3.425 1.408 ( -1.017 -1.614 0.587) 1.996 1.452 ( 0.689 -0.789 -2.321) 2.546 1.466 ( 0.301 1.540 -0.239) 1.587 1.509 ( 1.138 -0.285 2.341) 2.618 1.575 ( 1.618 0.058 1.058) 1.934 1.652 ( -0.091 -2.677 -1.957) 3.318 1.710 ( -0.136 -2.644 -0.788) 2.763 1.967 ( -2.242 0.398 -0.411) 2.314 1.992 ( -1.131 -0.803 0.850) 1.627 2.034 ( 0.751 -0.608 0.325) 1.020 2.073 ( 0.936 -1.219 0.171) 1.546 2.234 ( -1.387 0.557 0.088) 1.498 2.273 ( 0.648 0.413 -0.949) 1.221 2.372 ( -0.919 0.898 -0.324) 1.325 2.397 ( -0.708 -0.754 1.968) 2.223 2.409 ( 0.322 -1.059 -2.307) 2.559 2.452 ( 2.050 -5.043 0.611) 5.478 2.577 ( 0.673 -2.697 0.091) 2.782 2.605 ( 1.368 -1.195 -0.873) 2.015 2.810 ( 0.033 4.566 1.190) 4.718 2.873 ( 3.382 3.142 -0.439) 4.637 3.147 ( 1.085 -7.091 -0.723) 7.210 3.167 ( 1.957 -8.415 0.067) 8.640 3.337 ( 2.266 -0.873 -0.319) 2.450 3.362 ( 1.935 -1.144 1.384) 2.640 3.406 ( 2.301 -0.967 -0.756) 2.608 3.410 ( 1.476 -2.010 2.217) 3.337 3.616 ( 1.071 6.101 0.458) 6.211 3.658 ( 3.637 7.038 -1.389) 8.043 3.813 ( -0.576 -1.141 -2.304) 2.635 3.891 ( 1.464 -1.951 2.237) 3.310 4.130 ( 0.209 -0.455 -1.083) 1.193 4.138 ( 0.810 -1.258 -0.520) 1.584 4.223 ( 0.767 3.392 0.428) 3.504 4.264 ( 1.217 -0.067 1.158) 1.681 4.959 ( -1.987 4.791 -1.814) 5.495 4.996 ( -1.477 4.446 0.755) 4.745 5.057 ( -1.931 5.673 2.239) 6.397 5.097 ( 0.037 6.251 -0.978) 6.328 5.346 ( -1.351 2.690 0.507) 3.053 5.379 ( -0.347 0.870 0.121) 0.944 5.393 ( -1.200 1.167 -0.371) 1.714 5.476 ( 2.012 0.062 0.546) 2.086 5.652 ( -1.379 0.228 -0.570) 1.509 5.694 ( 0.484 1.336 -0.362) 1.466 5.801 ( -0.680 -3.042 0.650) 3.184 5.839 ( 1.179 -2.856 -0.404) 3.116 6.084 ( 0.144 0.593 -0.373) 0.715 6.104 ( 0.504 0.043 0.179) 0.537 6.200 ( -1.506 -0.700 -0.181) 1.670 6.224 ( -0.576 -1.210 0.807) 1.564 7.749 ( -1.743 8.939 -3.826) 9.878 7.826 ( -0.869 11.197 4.995) 12.291 8.048 ( -1.229 -1.989 -4.409) 4.991 8.121 ( -0.337 -0.985 4.421) 4.542 8.506 ( -1.213 -0.090 0.207) 1.234 8.553 ( 0.403 0.371 0.902) 1.055 8.599 ( -1.426 -1.171 0.296) 1.869 8.625 ( 0.141 -0.701 0.731) 1.022 9.062 ( -1.040 -1.588 -1.194) 2.243 9.064 ( -1.509 -1.686 0.255) 2.277 9.106 ( -2.249 -0.529 -0.379) 2.341 9.130 ( -2.170 -0.745 -0.086) 2.296 9.358 ( 0.093 2.123 -0.077) 2.127 9.392 ( 1.042 3.388 -0.145) 3.547 9.438 ( 2.113 -1.300 0.636) 2.561 9.504 ( 2.691 -1.086 -1.248) 3.159 10.910 ( 1.027 0.057 1.119) 1.520 10.933 ( 1.459 -0.496 -1.001) 1.838 10.946 ( 2.399 -0.352 0.975) 2.613 10.966 ( 3.769 -0.645 0.869) 3.921 11.462 ( -2.046 0.833 -0.491) 2.263 11.485 ( -1.252 1.300 0.370) 1.843 11.577 ( -3.367 -3.977 -1.150) 5.336 11.593 ( -2.693 -2.820 1.047) 4.037 ======================= Grid point 103 (50/57) ======================= q-point: ( 0.22 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 5.369 9.031 -6.104) 12.151 0.617 ( 2.590 12.781 0.482) 13.049 0.738 ( 2.884 12.086 0.274) 12.428 0.794 ( 2.157 1.511 4.086) 4.861 0.858 ( 5.034 -1.803 0.404) 5.363 0.917 ( 5.449 -1.247 -4.877) 7.418 0.970 ( 1.657 -0.700 0.780) 1.961 1.005 ( 1.461 1.084 0.365) 1.856 1.026 ( -0.154 -0.547 0.852) 1.024 1.063 ( 1.410 -0.653 -1.350) 2.058 1.075 ( 1.182 -0.504 -0.219) 1.303 1.103 ( 2.858 -1.040 -1.663) 3.466 1.139 ( 1.597 -0.631 1.024) 2.000 1.175 ( 2.926 1.763 -1.512) 3.736 1.200 ( 2.896 -0.388 0.934) 3.068 1.225 ( 3.275 -1.076 -0.626) 3.503 1.243 ( -0.504 -0.416 0.489) 0.816 1.285 ( 1.268 1.455 -0.796) 2.088 1.296 ( 0.454 -0.643 0.877) 1.179 1.351 ( 2.450 -0.010 1.534) 2.890 1.373 ( 2.421 -0.039 0.425) 2.458 1.418 ( 1.804 -2.449 0.892) 3.170 1.450 ( -0.037 -2.434 -1.419) 2.818 1.473 ( 1.152 2.005 -1.396) 2.702 1.562 ( 3.328 0.312 1.621) 3.715 1.585 ( -0.162 0.274 0.255) 0.408 1.685 ( -1.397 -1.394 -0.533) 2.045 1.695 ( 4.750 -1.496 -0.631) 5.020 1.934 ( -0.910 0.632 0.142) 1.117 1.997 ( 0.705 -0.865 0.803) 1.375 2.031 ( -1.049 -0.145 0.544) 1.190 2.086 ( 0.497 -1.689 -0.367) 1.799 2.223 ( 0.161 1.357 0.680) 1.526 2.287 ( 1.487 1.199 -1.466) 2.408 2.365 ( 0.474 -2.322 0.574) 2.439 2.395 ( 0.657 0.723 -1.137) 1.499 2.417 ( 0.934 -0.059 -0.225) 0.962 2.494 ( 1.922 -3.928 1.411) 4.595 2.595 ( 0.867 -2.658 -0.290) 2.811 2.625 ( 1.466 -1.218 -1.223) 2.264 2.835 ( 1.941 4.261 1.584) 4.943 2.934 ( 3.285 2.094 -0.567) 3.937 3.170 ( 1.678 -6.590 -1.200) 6.906 3.208 ( 2.161 -9.837 0.393) 10.079 3.394 ( 3.657 -0.342 -0.283) 3.684 3.406 ( 2.271 0.200 1.126) 2.543 3.451 ( 1.384 -2.186 2.269) 3.441 3.458 ( 3.157 -1.484 -0.029) 3.488 3.657 ( 3.048 4.867 0.192) 5.746 3.725 ( 4.053 5.314 -1.560) 6.863 3.810 ( 1.297 0.729 -1.643) 2.216 3.922 ( 0.728 -0.981 2.008) 2.351 4.141 ( 1.946 0.748 -0.578) 2.164 4.169 ( 2.321 -0.803 1.012) 2.656 4.253 ( 1.912 3.243 0.508) 3.798 4.286 ( 1.025 1.324 -0.089) 1.677 4.914 ( -1.826 4.914 -1.395) 5.424 4.963 ( -1.549 3.549 -0.081) 3.874 5.041 ( -0.895 5.423 0.189) 5.499 5.093 ( -0.270 5.030 0.850) 5.108 5.333 ( -0.485 1.783 0.419) 1.894 5.367 ( -1.412 2.296 -0.138) 2.699 5.381 ( 0.624 -0.160 -0.066) 0.648 5.501 ( 0.200 -0.656 0.726) 0.999 5.625 ( -1.199 -0.161 -0.298) 1.246 5.689 ( -0.511 0.915 -1.476) 1.811 5.801 ( 0.120 -3.104 1.391) 3.403 5.854 ( 0.726 -3.116 -0.798) 3.298 6.084 ( -0.234 0.542 -0.309) 0.666 6.099 ( -1.306 0.329 0.295) 1.379 6.173 ( -1.021 -0.091 -0.561) 1.169 6.210 ( -1.417 -1.088 1.342) 2.234 7.714 ( -0.372 6.436 -2.056) 6.766 7.823 ( -1.262 9.708 2.526) 10.110 8.015 ( -0.456 -2.492 -2.613) 3.640 8.122 ( -1.349 -0.852 2.684) 3.122 8.487 ( -0.976 -0.031 -0.034) 0.978 8.544 ( -1.786 1.729 0.477) 2.531 8.573 ( -1.163 -2.302 0.328) 2.600 8.628 ( -0.403 -0.789 1.143) 1.446 9.016 ( -2.007 -0.988 -3.399) 4.069 9.035 ( -1.510 -1.911 -1.674) 2.956 9.059 ( -2.563 0.160 1.477) 2.962 9.089 ( -2.584 -0.515 0.861) 2.772 9.375 ( 1.521 2.164 0.376) 2.672 9.410 ( 1.349 3.255 -0.766) 3.605 9.494 ( 2.563 -2.297 0.850) 3.545 9.539 ( 1.674 -1.027 0.210) 1.975 10.940 ( 1.582 0.092 0.808) 1.778 10.961 ( 2.008 -0.209 -1.255) 2.378 11.005 ( 3.103 -0.415 0.991) 3.283 11.040 ( 3.222 -0.900 1.668) 3.738 11.416 ( -2.601 0.227 -0.144) 2.614 11.451 ( -2.378 1.358 0.221) 2.748 11.490 ( -4.667 -2.683 -2.343) 5.871 11.541 ( -3.390 -1.873 1.126) 4.034 ======================= Grid point 104 (51/57) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 3.618 11.532 -0.088) 12.087 0.699 ( 6.675 11.319 -1.939) 13.283 0.785 ( 2.273 6.458 -0.515) 6.865 0.833 ( 1.206 0.105 1.259) 1.747 0.929 ( 0.112 -2.026 1.836) 2.737 0.965 ( 3.688 -0.391 -0.350) 3.725 1.001 ( 0.993 -0.964 -1.716) 2.204 1.022 ( -0.407 0.301 -0.762) 0.915 1.035 ( 2.078 0.189 -0.484) 2.142 1.063 ( -0.524 -0.775 -0.298) 0.981 1.099 ( 1.049 0.274 0.103) 1.089 1.145 ( 1.405 0.412 -0.051) 1.465 1.146 ( -1.253 1.313 1.052) 2.098 1.202 ( -0.076 -0.049 -0.759) 0.765 1.217 ( 1.216 -0.017 0.634) 1.371 1.241 ( 0.418 -1.139 1.800) 2.170 1.290 ( 1.118 -1.958 0.038) 2.255 1.301 ( 1.811 0.983 -1.903) 2.805 1.325 ( 1.936 -0.388 1.027) 2.225 1.402 ( 2.974 -0.148 -0.696) 3.058 1.434 ( 1.575 -2.595 -0.026) 3.035 1.445 ( 0.727 0.525 1.435) 1.692 1.457 ( 1.987 -2.731 0.825) 3.477 1.495 ( 1.635 1.951 -1.732) 3.079 1.572 ( -0.399 -0.486 -1.393) 1.529 1.606 ( 1.217 1.076 -3.557) 3.911 1.709 ( 3.131 -0.145 3.101) 4.409 1.779 ( 3.449 -0.953 -0.156) 3.582 1.934 ( 0.932 0.878 -0.254) 1.305 2.014 ( -0.710 -0.854 1.044) 1.524 2.018 ( 0.758 0.072 1.284) 1.493 2.088 ( 0.032 -1.708 -0.680) 1.839 2.246 ( 1.652 2.159 1.130) 2.944 2.304 ( 0.937 2.072 -1.492) 2.720 2.404 ( 3.120 -3.901 0.827) 5.063 2.411 ( 1.367 2.190 -0.388) 2.611 2.435 ( 1.053 -0.405 -0.723) 1.340 2.529 ( 0.818 -2.939 1.140) 3.257 2.604 ( 0.718 -2.261 -0.696) 2.473 2.644 ( 0.834 -2.027 -0.536) 2.256 2.893 ( 3.227 3.509 1.789) 5.092 2.980 ( 1.963 1.704 -0.931) 2.761 3.196 ( 1.820 -6.491 -0.969) 6.811 3.241 ( 1.012 -9.850 0.629) 9.922 3.452 ( 2.419 -0.008 0.595) 2.491 3.457 ( 2.922 -0.226 -0.609) 2.993 3.480 ( 0.885 -1.265 1.680) 2.281 3.507 ( 1.860 -2.470 0.023) 3.092 3.724 ( 3.987 4.198 0.471) 5.808 3.782 ( 2.822 3.911 -1.319) 5.000 3.837 ( 1.964 2.537 -0.832) 3.314 3.932 ( -0.600 0.051 1.295) 1.428 4.195 ( 3.309 1.381 1.378) 3.841 4.225 ( 2.888 -0.292 1.479) 3.258 4.289 ( 1.706 2.226 -0.123) 2.807 4.303 ( 1.034 2.163 -0.954) 2.580 4.887 ( -0.324 3.501 -0.940) 3.639 4.944 ( -0.780 1.837 -0.366) 2.029 5.027 ( -0.097 5.692 -0.622) 5.726 5.091 ( -0.674 4.862 1.008) 5.011 5.326 ( -0.291 2.238 -0.039) 2.258 5.346 ( -0.705 3.170 -0.403) 3.273 5.395 ( 0.760 -0.177 0.114) 0.788 5.486 ( -1.840 -1.067 -0.381) 2.161 5.613 ( -0.118 -0.432 0.610) 0.756 5.667 ( -0.825 0.479 -1.787) 2.026 5.815 ( 0.535 -3.232 1.672) 3.678 5.857 ( 0.091 -3.411 -1.105) 3.587 6.063 ( -1.784 0.714 0.485) 1.982 6.075 ( -1.114 0.394 0.010) 1.182 6.158 ( -0.275 -0.155 -0.816) 0.876 6.187 ( -1.732 -0.976 1.590) 2.545 7.716 ( 1.203 5.229 -0.736) 5.415 7.806 ( -1.372 8.031 0.713) 8.178 8.009 ( 0.776 -2.508 -1.195) 2.884 8.100 ( -1.976 -0.916 1.139) 2.458 8.469 ( -0.841 0.546 -0.465) 1.105 8.504 ( -2.509 2.188 0.853) 3.437 8.564 ( 0.200 -2.501 -0.444) 2.548 8.619 ( -1.207 -1.352 1.081) 2.111 8.975 ( -0.565 -0.381 -3.108) 3.182 8.999 ( -1.443 -1.215 -1.100) 2.184 9.024 ( -2.089 -0.399 1.396) 2.544 9.043 ( -2.654 -0.579 0.835) 2.842 9.409 ( 1.691 2.112 0.785) 2.817 9.432 ( 1.341 2.694 -1.053) 3.189 9.533 ( 1.896 -1.839 -0.698) 2.732 9.566 ( 0.537 -1.415 1.809) 2.358 10.972 ( 1.423 0.228 0.616) 1.568 10.988 ( 1.488 0.072 -1.101) 1.853 11.059 ( 2.165 -0.631 0.883) 2.422 11.092 ( 1.601 -0.918 1.042) 2.119 11.368 ( -2.503 -0.032 -0.042) 2.504 11.402 ( -3.048 0.376 -1.807) 3.563 11.416 ( -1.643 -0.312 0.301) 1.699 11.484 ( -3.058 -1.497 0.347) 3.423 ======================= Grid point 105 (52/57) ======================= q-point: ( 0.44 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 2.770 10.812 1.360) 11.243 0.766 ( 0.063 12.329 -1.355) 12.403 0.851 ( 4.856 1.140 -2.014) 5.379 0.871 ( 3.285 -0.934 3.010) 4.552 0.910 ( -2.418 -0.971 0.821) 2.732 0.965 ( -2.933 -0.538 -2.249) 3.735 1.021 ( 1.347 0.112 -0.334) 1.392 1.041 ( 2.468 -0.134 0.290) 2.489 1.048 ( -1.011 0.285 -0.373) 1.115 1.065 ( 0.632 -0.022 -0.730) 0.966 1.099 ( -0.633 2.312 1.298) 2.726 1.118 ( -1.419 1.542 -0.278) 2.114 1.173 ( 1.581 0.509 0.472) 1.727 1.195 ( -0.471 1.281 -0.264) 1.390 1.234 ( 0.329 -1.849 0.944) 2.102 1.245 ( -0.628 -1.896 0.513) 2.062 1.295 ( 0.108 -3.024 -0.142) 3.030 1.306 ( -0.613 -1.497 -0.948) 1.875 1.376 ( 2.895 0.570 1.488) 3.305 1.424 ( -1.345 0.371 -0.928) 1.675 1.449 ( 1.572 -0.679 0.848) 1.911 1.474 ( 1.015 0.883 -0.810) 1.570 1.478 ( 0.312 -1.951 0.336) 2.004 1.506 ( -0.383 0.616 -1.112) 1.327 1.577 ( 2.154 0.597 -0.391) 2.269 1.608 ( -0.364 1.608 -1.235) 2.060 1.770 ( 2.282 -1.471 0.744) 2.816 1.801 ( -0.635 -1.505 -0.237) 1.651 1.965 ( 2.429 1.711 -0.957) 3.122 1.998 ( -1.665 1.774 1.557) 2.888 2.051 ( 1.690 -1.933 1.354) 2.902 2.080 ( -0.637 -1.708 -1.086) 2.122 2.283 ( 1.390 2.905 1.366) 3.498 2.304 ( -0.193 2.933 -1.421) 3.265 2.432 ( 0.951 0.187 0.240) 0.998 2.443 ( 0.127 0.012 -0.685) 0.697 2.473 ( 3.212 -2.784 1.019) 4.371 2.523 ( -1.649 -2.469 -0.372) 2.992 2.624 ( 1.546 -2.381 -0.319) 2.857 2.645 ( -0.654 -2.275 0.058) 2.368 2.957 ( 2.467 2.532 1.726) 3.934 2.991 ( -0.272 1.873 -1.390) 2.348 3.226 ( 1.723 -7.048 -0.623) 7.282 3.247 ( -0.706 -8.383 0.619) 8.435 3.490 ( 1.217 -0.768 0.544) 1.538 3.493 ( 1.193 -0.233 -0.758) 1.432 3.502 ( 0.901 -1.399 0.813) 1.852 3.520 ( -0.358 -2.511 -0.220) 2.546 3.794 ( 2.605 3.877 0.930) 4.762 3.813 ( 0.876 3.796 -0.956) 4.011 3.869 ( 2.063 2.599 -0.510) 3.358 3.910 ( -2.221 1.307 0.560) 2.637 4.257 ( 2.077 1.482 2.018) 3.253 4.273 ( 1.202 0.626 0.196) 1.370 4.307 ( 0.619 1.803 -0.643) 2.012 4.313 ( 0.327 1.524 -0.591) 1.667 4.893 ( 1.081 1.749 -0.042) 2.057 4.920 ( -1.468 0.839 -0.716) 1.836 5.041 ( 1.599 6.094 0.076) 6.301 5.073 ( -1.585 5.580 0.136) 5.802 5.325 ( 0.169 3.208 0.408) 3.238 5.334 ( -0.368 3.556 -0.799) 3.664 5.411 ( 1.015 -0.571 0.383) 1.226 5.442 ( -2.131 -1.040 -0.730) 2.481 5.623 ( 0.700 -0.292 1.072) 1.313 5.644 ( -0.846 0.136 -1.438) 1.674 5.833 ( 0.554 -3.395 1.486) 3.747 5.848 ( -0.340 -3.510 -1.297) 3.758 6.044 ( -0.453 0.550 0.975) 1.208 6.054 ( -0.931 0.300 -0.563) 1.129 6.155 ( 0.450 -0.428 -1.096) 1.260 6.165 ( -1.329 -0.739 1.440) 2.094 7.744 ( 1.859 5.529 0.084) 5.834 7.779 ( -1.724 6.655 -0.120) 6.875 8.029 ( 1.759 -2.112 -0.420) 2.780 8.064 ( -2.153 -1.412 0.350) 2.598 8.457 ( 0.147 1.418 -0.896) 1.684 8.469 ( -1.624 2.030 1.051) 2.804 8.575 ( 1.205 -2.334 -0.731) 2.726 8.597 ( -1.538 -1.954 0.898) 2.643 8.964 ( 0.564 -0.266 -1.805) 1.910 8.975 ( -1.049 -0.465 0.319) 1.191 9.000 ( -0.542 -0.772 -0.152) 0.956 9.007 ( -1.521 -0.681 0.954) 1.920 9.437 ( 0.750 2.043 1.060) 2.421 9.445 ( 0.510 2.203 -1.152) 2.537 9.559 ( 1.445 -1.531 -1.139) 2.394 9.573 ( -0.644 -1.526 1.560) 2.275 10.995 ( 0.686 0.336 0.655) 1.007 11.002 ( 0.418 0.305 -0.867) 1.010 11.093 ( 1.171 -0.942 0.725) 1.669 11.107 ( -0.090 -1.067 -0.071) 1.073 11.338 ( -0.558 0.596 0.420) 0.918 11.352 ( -1.576 0.775 -1.155) 2.102 11.409 ( 0.487 -0.708 0.673) 1.092 11.436 ( -2.055 -1.190 -0.371) 2.403 ======================= Grid point 110 (53/57) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 0.000 0.000) 0.000 0.600 ( -0.000 0.000 0.000) 0.000 0.736 ( -0.000 0.000 0.000) 0.000 0.736 ( 0.000 0.000 0.000) 0.000 0.849 ( 0.000 -0.000 -0.000) 0.000 0.849 ( -0.000 0.000 0.000) 0.000 0.877 ( 0.000 0.000 -0.000) 0.000 0.877 ( -0.000 0.000 0.000) 0.000 1.007 ( -0.000 -0.000 0.000) 0.000 1.007 ( 0.000 -0.000 0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.137 ( -0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 -0.000 0.000) 0.000 1.140 ( -0.000 0.000 0.000) 0.000 1.259 ( 0.000 -0.000 0.000) 0.000 1.259 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 -0.000 0.000) 0.000 1.296 ( -0.000 0.000 0.000) 0.000 1.416 ( -0.000 -0.000 -0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.427 ( -0.000 0.000 -0.000) 0.000 1.427 ( 0.000 -0.000 0.000) 0.000 1.547 ( 0.000 -0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.621 ( -0.000 -0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.986 ( -0.000 -0.000 0.000) 0.000 1.986 ( -0.000 0.000 0.000) 0.000 2.033 ( -0.000 0.000 -0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.283 ( -0.000 -0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 -0.000 0.000) 0.000 2.313 ( -0.000 0.000 0.000) 0.000 2.495 ( 0.000 -0.000 -0.000) 0.000 2.495 ( 0.000 0.000 -0.000) 0.000 2.496 ( -0.000 -0.000 -0.000) 0.000 2.496 ( -0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 2.977 ( 0.000 -0.000 0.000) 0.000 2.977 ( -0.000 -0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 -0.000 -0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.780 ( -0.000 -0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.121 ( -0.000 0.000 0.000) 0.000 4.254 ( -0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 -0.000 0.000) 0.000 5.086 ( -0.000 0.000 0.000) 0.000 5.097 ( -0.000 -0.000 -0.000) 0.000 5.097 ( 0.000 0.000 -0.000) 0.000 5.427 ( 0.000 0.000 0.000) 0.000 5.427 ( -0.000 0.000 0.000) 0.000 5.437 ( 0.000 -0.000 -0.000) 0.000 5.437 ( 0.000 0.000 0.000) 0.000 5.720 ( -0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 -0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 6.094 ( 0.000 0.000 0.000) 0.000 6.094 ( 0.000 0.000 0.000) 0.000 6.205 ( -0.000 0.000 0.000) 0.000 6.205 ( 0.000 0.000 0.000) 0.000 8.005 ( -0.000 -0.000 0.000) 0.000 8.005 ( 0.000 0.000 0.000) 0.000 8.023 ( 0.000 -0.000 -0.000) 0.000 8.023 ( -0.000 0.000 -0.000) 0.000 8.530 ( -0.000 0.000 0.000) 0.000 8.530 ( 0.000 0.000 0.000) 0.000 8.602 ( -0.000 0.000 0.000) 0.000 8.602 ( 0.000 0.000 0.000) 0.000 9.056 ( -0.000 0.000 0.000) 0.000 9.056 ( -0.000 0.000 0.000) 0.000 9.121 ( 0.000 0.000 0.000) 0.000 9.121 ( 0.000 0.000 0.000) 0.000 9.411 ( -0.000 0.000 -0.000) 0.000 9.411 ( -0.000 0.000 0.000) 0.000 9.434 ( 0.000 -0.000 -0.000) 0.000 9.434 ( 0.000 -0.000 0.000) 0.000 10.903 ( -0.000 0.000 0.000) 0.000 10.903 ( -0.000 0.000 0.000) 0.000 10.919 ( 0.000 0.000 -0.000) 0.000 10.919 ( 0.000 0.000 0.000) 0.000 11.530 ( 0.000 -0.000 -0.000) 0.000 11.530 ( 0.000 -0.000 0.000) 0.000 11.538 ( -0.000 0.000 -0.000) 0.000 11.538 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 114 (54/57) ======================= q-point: ( 0.11 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 4.157 -3.983 -3.208) 6.591 0.620 ( 4.157 3.983 -3.208) 6.591 0.797 ( 2.576 -5.383 4.812) 7.666 0.797 ( 2.576 5.383 4.812) 7.666 0.859 ( 2.106 -0.814 -2.768) 3.572 0.859 ( 2.106 0.814 -2.768) 3.572 0.927 ( 4.685 -2.697 1.218) 5.542 0.927 ( 4.685 2.697 1.219) 5.542 1.016 ( 0.677 -1.692 -0.548) 1.903 1.016 ( 0.677 1.692 -0.548) 1.903 1.048 ( 2.487 -0.634 0.194) 2.574 1.048 ( 2.487 0.634 0.194) 2.574 1.134 ( -0.331 -1.425 0.225) 1.480 1.134 ( -0.331 1.425 0.225) 1.480 1.160 ( 2.280 -0.963 -0.733) 2.581 1.160 ( 2.280 0.963 -0.733) 2.581 1.283 ( 2.562 -2.829 -0.145) 3.819 1.283 ( 2.562 2.829 -0.145) 3.819 1.294 ( -0.597 -1.929 -0.168) 2.026 1.294 ( -0.597 1.929 -0.168) 2.026 1.377 ( -1.304 -0.697 -0.964) 1.765 1.377 ( -1.304 0.697 -0.964) 1.765 1.452 ( 0.078 -2.576 0.614) 2.649 1.452 ( 0.078 2.576 0.614) 2.649 1.544 ( 1.424 -5.203 -0.346) 5.406 1.544 ( 1.424 5.203 -0.346) 5.406 1.634 ( 0.607 -4.018 0.880) 4.157 1.634 ( 0.607 4.018 0.880) 4.157 1.981 ( -0.358 -0.166 -0.840) 0.928 1.981 ( -0.358 0.166 -0.840) 0.928 2.034 ( 0.085 -1.508 0.397) 1.561 2.034 ( 0.085 1.508 0.397) 1.561 2.272 ( -0.828 -2.689 0.356) 2.836 2.272 ( -0.828 2.689 0.356) 2.836 2.316 ( 0.679 -2.878 -1.264) 3.216 2.316 ( 0.679 2.878 -1.264) 3.216 2.481 ( -0.062 -4.907 0.886) 4.987 2.481 ( -0.062 4.907 0.886) 4.987 2.524 ( 1.474 -5.227 -0.391) 5.445 2.524 ( 1.474 5.227 -0.391) 5.445 2.953 ( 0.302 -5.574 0.944) 5.662 2.953 ( 0.302 5.574 0.944) 5.662 2.997 ( 2.134 -3.633 -0.953) 4.319 2.997 ( 2.134 3.633 -0.953) 4.319 3.337 ( 2.716 -0.851 0.364) 2.869 3.337 ( 2.716 0.851 0.364) 2.869 3.389 ( 1.778 -0.612 0.745) 2.023 3.389 ( 1.778 0.612 0.745) 2.023 3.736 ( 0.092 -3.982 -1.133) 4.142 3.736 ( 0.092 3.982 -1.133) 4.142 3.816 ( 2.688 -4.576 0.346) 5.319 3.816 ( 2.688 4.576 0.346) 5.319 4.126 ( 0.930 -0.201 -0.699) 1.181 4.126 ( 0.930 0.201 -0.699) 1.181 4.271 ( 1.239 -0.549 1.249) 1.843 4.271 ( 1.239 0.549 1.249) 1.843 5.054 ( -2.534 -2.630 -0.093) 3.653 5.054 ( -2.534 2.630 -0.093) 3.653 5.106 ( 0.304 -2.545 -0.022) 2.563 5.106 ( 0.304 2.545 -0.022) 2.563 5.402 ( -2.142 -0.535 1.364) 2.595 5.402 ( -2.142 0.535 1.364) 2.595 5.446 ( 0.681 -2.824 -0.455) 2.940 5.446 ( 0.681 2.824 -0.455) 2.940 5.695 ( -1.696 -3.350 -0.773) 3.834 5.695 ( -1.696 3.350 -0.773) 3.834 5.769 ( 1.196 -2.698 -0.143) 2.955 5.769 ( 1.196 2.698 -0.143) 2.955 6.098 ( 0.337 -0.520 -0.139) 0.635 6.098 ( 0.337 0.520 -0.139) 0.635 6.199 ( -0.785 -0.707 0.626) 1.228 6.199 ( -0.785 0.707 0.626) 1.228 7.946 ( -2.721 -6.761 -4.655) 8.648 7.946 ( -2.721 6.761 -4.655) 8.648 8.047 ( -0.785 -6.289 5.468) 8.370 8.047 ( -0.785 6.289 5.468) 8.370 8.524 ( -0.905 -1.831 1.148) 2.343 8.524 ( -0.905 1.831 1.148) 2.343 8.604 ( -0.067 -1.047 0.053) 1.050 8.604 ( -0.067 1.047 0.053) 1.050 9.042 ( -1.164 -0.115 -1.246) 1.709 9.042 ( -1.164 0.115 -1.246) 1.709 9.107 ( -1.681 -0.785 0.404) 1.899 9.107 ( -1.681 0.785 0.404) 1.899 9.404 ( 0.595 -1.749 -0.446) 1.900 9.404 ( 0.595 1.749 -0.446) 1.900 9.463 ( 1.838 -2.630 0.074) 3.210 9.463 ( 1.838 2.630 0.074) 3.210 10.917 ( 1.116 -0.588 0.972) 1.592 10.917 ( 1.116 0.588 0.972) 1.592 10.950 ( 3.178 -0.577 -0.315) 3.245 10.950 ( 3.178 0.577 -0.315) 3.245 11.499 ( -2.459 -2.623 -1.663) 3.962 11.499 ( -2.459 2.623 -1.663) 3.962 11.529 ( -1.651 -2.587 1.230) 3.307 11.529 ( -1.651 2.587 1.230) 3.307 ======================= Grid point 116 (55/57) ======================= q-point: ( 0.22 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 4.678 -2.954 0.006) 5.532 0.703 ( 4.678 2.954 0.006) 5.532 0.846 ( 2.125 -3.446 -1.074) 4.189 0.846 ( 2.125 3.446 -1.074) 4.189 0.901 ( 2.458 -1.325 2.021) 3.446 0.901 ( 2.458 1.325 2.021) 3.446 1.013 ( 1.902 -2.677 -2.088) 3.892 1.013 ( 1.902 2.677 -2.088) 3.892 1.017 ( 2.018 -3.087 -0.659) 3.746 1.017 ( 2.018 3.087 -0.659) 3.746 1.104 ( 2.255 -2.429 -0.222) 3.322 1.104 ( 2.255 2.429 -0.222) 3.322 1.136 ( 1.196 -3.310 0.775) 3.603 1.136 ( 1.196 3.310 0.775) 3.603 1.204 ( 1.955 -0.677 -0.268) 2.087 1.204 ( 1.955 0.677 -0.268) 2.087 1.265 ( -0.845 -1.905 0.085) 2.086 1.265 ( -0.845 1.905 0.085) 2.086 1.343 ( 2.112 -1.898 0.106) 2.841 1.343 ( 2.112 1.898 0.106) 2.841 1.384 ( 2.281 -0.993 -0.061) 2.488 1.384 ( 2.281 0.993 -0.061) 2.488 1.444 ( 0.027 -3.390 -0.108) 3.392 1.444 ( 0.027 3.390 -0.108) 3.392 1.614 ( 4.790 -4.612 1.096) 6.739 1.614 ( 4.790 4.612 1.096) 6.739 1.644 ( 0.827 -3.570 -0.503) 3.699 1.644 ( 0.827 3.570 -0.503) 3.699 1.967 ( -0.503 -1.593 -0.771) 1.839 1.967 ( -0.503 1.593 -0.771) 1.839 2.041 ( 0.405 -1.513 0.516) 1.650 2.041 ( 0.405 1.513 0.516) 1.650 2.272 ( 0.763 -3.020 0.748) 3.204 2.272 ( 0.763 3.020 0.748) 3.204 2.329 ( 1.727 -3.374 -2.117) 4.341 2.329 ( 1.727 3.374 -2.117) 4.341 2.498 ( 1.093 -4.651 1.086) 4.900 2.498 ( 1.093 4.651 1.086) 4.900 2.544 ( 0.908 -4.973 -0.250) 5.061 2.544 ( 0.908 4.973 -0.250) 5.061 2.973 ( 1.248 -6.225 1.228) 6.467 2.973 ( 1.248 6.225 1.228) 6.467 3.036 ( 2.590 -3.090 -1.407) 4.270 3.036 ( 2.590 3.090 -1.407) 4.270 3.397 ( 3.080 -0.784 0.967) 3.322 3.397 ( 3.080 0.784 0.967) 3.322 3.433 ( 2.470 -0.760 0.523) 2.636 3.433 ( 2.470 0.760 0.523) 2.636 3.753 ( 2.248 -3.086 -1.108) 3.976 3.753 ( 2.248 3.086 -1.108) 3.976 3.866 ( 2.440 -3.900 0.129) 4.602 3.866 ( 2.440 3.900 0.129) 4.602 4.156 ( 2.500 -0.485 0.494) 2.594 4.156 ( 2.500 0.485 0.494) 2.594 4.302 ( 1.472 -0.636 0.626) 1.722 4.302 ( 1.472 0.636 0.626) 1.722 5.004 ( -2.509 -1.580 -0.826) 3.078 5.004 ( -2.509 1.580 -0.826) 3.078 5.108 ( -0.041 -1.679 0.356) 1.717 5.108 ( -0.041 1.679 0.356) 1.717 5.379 ( -0.920 -0.796 1.564) 1.981 5.379 ( -0.920 0.796 1.564) 1.981 5.452 ( 0.052 -3.896 -0.665) 3.952 5.452 ( 0.052 3.896 -0.665) 3.952 5.662 ( -1.293 -3.607 -0.821) 3.919 5.662 ( -1.293 3.607 -0.821) 3.919 5.783 ( 0.443 -2.571 -0.296) 2.626 5.783 ( 0.443 2.571 -0.296) 2.626 6.097 ( -0.550 -0.448 -0.042) 0.711 6.097 ( -0.550 0.448 -0.042) 0.711 6.183 ( -1.275 -1.057 0.924) 1.896 6.183 ( -1.275 1.057 0.924) 1.896 7.886 ( -1.537 -7.020 -2.634) 7.654 7.886 ( -1.537 7.020 -2.634) 7.654 8.044 ( -1.749 -6.557 3.300) 7.546 8.044 ( -1.749 6.557 3.300) 7.546 8.511 ( -0.716 -2.284 0.134) 2.397 8.511 ( -0.716 2.284 0.134) 2.397 8.594 ( -1.309 -2.095 0.836) 2.608 8.594 ( -1.309 2.095 0.836) 2.608 9.007 ( -1.410 -0.405 -2.586) 2.973 9.007 ( -1.410 0.405 -2.586) 2.973 9.070 ( -2.590 -0.862 1.261) 3.007 9.070 ( -2.590 0.862 1.261) 3.007 9.428 ( 1.787 -2.243 -0.325) 2.886 9.428 ( 1.787 2.243 -0.325) 2.886 9.495 ( 1.552 -2.658 0.498) 3.119 9.495 ( 1.552 2.658 0.498) 3.119 10.948 ( 1.764 -0.637 0.548) 1.954 10.948 ( 1.764 0.637 0.548) 1.954 11.014 ( 3.352 -1.116 0.242) 3.541 11.014 ( 3.352 1.116 0.242) 3.541 11.436 ( -3.224 -1.673 -1.255) 3.843 11.436 ( -3.224 1.673 -1.255) 3.843 11.493 ( -2.657 -2.154 0.613) 3.475 11.493 ( -2.657 2.154 0.613) 3.475 ======================= Grid point 118 (56/57) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 3.308 -1.065 2.165) 4.094 0.780 ( 3.308 1.065 2.165) 4.094 0.872 ( 1.330 -2.395 -1.721) 3.235 0.872 ( 1.330 2.395 -1.721) 3.235 0.942 ( 1.231 -2.872 -0.096) 3.126 0.942 ( 1.231 2.872 -0.096) 3.126 1.025 ( 1.718 -1.834 -0.669) 2.601 1.025 ( 1.718 1.834 -0.669) 2.601 1.053 ( 0.985 -2.121 -1.209) 2.633 1.053 ( 0.985 2.121 -1.209) 2.633 1.113 ( 0.768 -2.630 -1.311) 3.037 1.113 ( 0.768 2.630 -1.311) 3.037 1.173 ( 0.313 -0.566 1.315) 1.465 1.173 ( 0.313 0.566 1.315) 1.465 1.217 ( 0.110 -1.313 1.303) 1.853 1.217 ( 0.110 1.313 1.303) 1.853 1.286 ( 1.318 -1.423 -0.440) 1.989 1.286 ( 1.318 1.423 -0.440) 1.989 1.350 ( 0.744 -2.347 -0.068) 2.463 1.350 ( 0.744 2.347 -0.068) 2.463 1.428 ( 1.327 -0.757 0.757) 1.705 1.428 ( 1.327 0.757 0.757) 1.705 1.474 ( 2.300 -2.095 0.741) 3.198 1.474 ( 2.300 2.095 0.741) 3.198 1.645 ( 1.716 -2.770 -3.577) 4.839 1.645 ( 1.716 2.770 -3.577) 4.839 1.714 ( 3.203 -3.758 1.735) 5.234 1.714 ( 3.203 3.758 1.735) 5.234 1.967 ( 0.895 -1.696 0.140) 1.923 1.967 ( 0.895 1.696 0.140) 1.923 2.050 ( 0.217 -1.501 0.266) 1.540 2.050 ( 0.217 1.501 0.266) 1.540 2.308 ( 2.400 -3.434 1.348) 4.401 2.308 ( 2.400 3.434 1.348) 4.401 2.357 ( 2.346 -3.375 -2.696) 4.915 2.357 ( 2.346 3.375 -2.696) 4.915 2.517 ( -0.065 -2.846 1.656) 3.294 2.517 ( -0.065 2.846 1.656) 3.294 2.560 ( 1.156 -3.032 -0.640) 3.307 2.560 ( 1.156 3.032 -0.640) 3.307 3.007 ( 1.627 -4.777 1.238) 5.196 3.007 ( 1.627 4.777 1.238) 5.196 3.074 ( 2.121 -1.727 -1.291) 3.024 3.074 ( 2.121 1.727 -1.291) 3.024 3.449 ( 1.989 -0.152 1.148) 2.301 3.449 ( 1.989 0.152 1.148) 2.301 3.476 ( 1.940 -0.671 -0.164) 2.059 3.476 ( 1.940 0.671 -0.164) 2.059 3.801 ( 3.095 -1.992 -0.626) 3.733 3.801 ( 3.095 1.992 -0.626) 3.733 3.902 ( 1.328 -2.676 0.085) 2.988 3.902 ( 1.328 2.676 0.085) 2.988 4.218 ( 3.288 -0.544 1.811) 3.793 4.218 ( 3.288 0.544 1.811) 3.793 4.327 ( 1.109 -0.434 -0.497) 1.290 4.327 ( 1.109 0.434 -0.497) 1.290 4.960 ( -1.659 -1.453 -1.325) 2.573 4.960 ( -1.659 1.453 -1.325) 2.573 5.113 ( 0.412 -2.032 0.745) 2.203 5.113 ( 0.412 2.032 0.745) 2.203 5.381 ( 0.195 -0.810 1.107) 1.386 5.381 ( 0.195 0.810 1.107) 1.386 5.436 ( -1.253 -3.297 -1.308) 3.762 5.436 ( -1.253 3.297 -1.308) 3.762 5.645 ( -0.205 -3.142 -0.442) 3.180 5.645 ( -0.205 3.142 -0.442) 3.180 5.784 ( -0.105 -2.012 -0.098) 2.017 5.784 ( -0.105 2.012 -0.098) 2.017 6.078 ( -1.390 -0.382 0.166) 1.451 6.078 ( -1.390 0.382 0.166) 1.451 6.164 ( -1.171 -0.819 0.785) 1.630 6.164 ( -1.171 0.819 0.785) 1.630 7.870 ( 0.628 -6.502 -0.996) 6.608 7.870 ( 0.628 6.502 -0.996) 6.608 8.017 ( -2.188 -6.237 1.170) 6.713 8.017 ( -2.188 6.237 1.170) 6.713 8.503 ( 0.092 -2.507 -0.651) 2.592 8.503 ( 0.092 2.507 -0.651) 2.592 8.566 ( -2.075 -3.032 1.151) 3.850 8.566 ( -2.075 3.032 1.151) 3.850 8.975 ( -0.613 -0.586 -2.204) 2.362 8.975 ( -0.613 0.586 -2.204) 2.362 9.027 ( -2.576 -0.585 1.232) 2.914 9.027 ( -2.576 0.585 1.232) 2.914 9.458 ( 1.530 -1.604 -0.322) 2.240 9.458 ( 1.530 1.604 -0.322) 2.240 9.522 ( 1.053 -1.940 0.668) 2.306 9.522 ( 1.053 1.940 0.668) 2.306 10.982 ( 1.524 -0.563 0.343) 1.660 10.982 ( 1.524 0.563 0.343) 1.660 11.065 ( 1.893 -1.123 0.119) 2.204 11.065 ( 1.893 1.123 0.119) 2.204 11.380 ( -2.175 -1.077 -0.445) 2.468 11.380 ( -2.175 1.077 -0.445) 2.468 11.445 ( -2.526 -1.813 0.004) 3.109 11.445 ( -2.526 1.813 0.004) 3.109 ======================= Grid point 120 (57/57) ======================= q-point: ( 0.44 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 1.777 -1.459 1.691) 2.854 0.840 ( 1.777 1.459 1.691) 2.854 0.875 ( -0.288 -0.963 -0.161) 1.018 0.875 ( -0.288 0.963 -0.161) 1.018 0.964 ( 1.474 -3.146 -1.576) 3.815 0.964 ( 1.474 3.146 -1.576) 3.815 1.033 ( -0.294 -1.408 -0.774) 1.633 1.033 ( -0.294 1.408 -0.774) 1.633 1.067 ( 0.962 -1.088 0.031) 1.453 1.067 ( 0.962 1.088 0.031) 1.453 1.132 ( 1.519 -1.392 -1.082) 2.327 1.132 ( 1.519 1.392 -1.082) 2.327 1.157 ( -2.037 -2.146 1.748) 3.437 1.157 ( -2.037 2.146 1.748) 3.437 1.233 ( 1.111 -0.958 0.057) 1.468 1.233 ( 1.111 0.958 0.057) 1.468 1.267 ( -1.732 -1.629 -0.398) 2.410 1.267 ( -1.732 1.629 -0.398) 2.410 1.402 ( 2.883 -1.897 1.063) 3.611 1.402 ( 2.883 1.897 1.063) 3.611 1.443 ( 0.062 -0.585 0.327) 0.673 1.443 ( 0.062 0.585 0.327) 0.673 1.496 ( -0.104 -0.874 -0.221) 0.908 1.496 ( -0.104 0.874 -0.221) 0.908 1.665 ( 1.556 -2.153 -1.998) 3.324 1.665 ( 1.556 2.153 -1.998) 3.324 1.742 ( -0.152 -2.179 0.653) 2.280 1.742 ( -0.152 2.179 0.653) 2.280 1.998 ( 1.558 -1.135 0.591) 2.016 1.998 ( 1.558 1.135 0.591) 2.016 2.049 ( -0.277 -1.080 -0.179) 1.129 2.049 ( -0.277 1.080 -0.179) 1.129 2.355 ( 1.341 -2.617 1.392) 3.253 2.355 ( 1.341 2.617 1.392) 3.253 2.382 ( 1.381 -2.481 -2.051) 3.503 2.382 ( 1.381 2.481 -2.051) 3.503 2.514 ( -0.636 -1.429 0.911) 1.810 2.514 ( -0.636 1.429 0.911) 1.810 2.576 ( 0.584 -1.079 -0.320) 1.268 2.576 ( 0.584 1.079 -0.320) 1.268 3.035 ( 0.719 -1.767 0.513) 1.975 3.035 ( 0.719 1.767 0.513) 1.975 3.098 ( 0.876 -0.460 -0.473) 1.097 3.098 ( 0.876 0.460 -0.473) 1.097 3.479 ( 0.742 -0.144 0.473) 0.891 3.479 ( 0.742 0.144 0.473) 0.891 3.499 ( 0.601 -0.264 -0.189) 0.683 3.499 ( 0.601 0.264 -0.189) 0.683 3.848 ( 1.746 -0.660 -0.133) 1.872 3.848 ( 1.746 0.660 -0.133) 1.872 3.915 ( 0.090 -1.056 0.027) 1.060 3.915 ( 0.090 1.056 0.027) 1.060 4.278 ( 1.822 -0.288 1.573) 2.425 4.278 ( 1.822 0.288 1.573) 2.425 4.335 ( 0.214 -0.159 -0.947) 0.984 4.335 ( 0.214 0.159 -0.947) 0.984 4.933 ( -0.619 -0.687 -0.686) 1.152 4.933 ( -0.619 0.687 -0.686) 1.152 5.126 ( 0.446 -1.067 0.445) 1.239 5.126 ( 0.446 1.067 0.445) 1.239 5.390 ( 0.302 -1.064 0.528) 1.225 5.390 ( 0.302 1.064 0.528) 1.225 5.405 ( -1.074 -1.640 -0.946) 2.176 5.405 ( -1.074 1.640 -0.946) 2.176 5.645 ( 0.156 -1.290 -0.140) 1.307 5.645 ( 0.156 1.290 -0.140) 1.307 5.781 ( -0.124 -0.768 0.029) 0.778 5.781 ( -0.124 0.768 0.029) 0.778 6.057 ( -0.751 -0.284 0.130) 0.813 6.057 ( -0.751 0.284 0.130) 0.813 6.151 ( -0.496 -0.294 0.306) 0.653 6.151 ( -0.496 0.294 0.306) 0.653 7.889 ( 1.239 -3.980 -0.054) 4.169 7.889 ( 1.239 3.980 -0.054) 4.169 7.982 ( -1.608 -3.902 0.050) 4.221 7.982 ( -1.608 3.902 0.050) 4.221 8.509 ( 0.916 -2.768 -0.876) 3.045 8.509 ( 0.916 2.768 -0.876) 3.045 8.535 ( -1.730 -3.074 1.043) 3.678 8.535 ( -1.730 3.074 1.043) 3.678 8.965 ( 0.202 -0.346 -1.094) 1.165 8.965 ( 0.202 0.346 -1.094) 1.165 8.994 ( -1.397 -0.302 0.755) 1.616 8.994 ( -1.397 0.302 0.755) 1.616 9.477 ( 0.615 -0.561 -0.121) 0.842 9.477 ( 0.615 0.561 -0.121) 0.842 9.538 ( 0.344 -0.727 0.268) 0.848 9.538 ( 0.344 0.727 0.268) 0.848 11.003 ( 0.622 -0.248 0.146) 0.685 11.003 ( 0.622 0.248 0.146) 0.685 11.085 ( 0.464 -0.512 -0.043) 0.692 11.085 ( 0.464 0.512 -0.043) 0.692 11.356 ( -0.530 -0.687 0.072) 0.870 11.356 ( -0.530 0.687 0.072) 0.870 11.408 ( -1.164 -0.936 -0.183) 1.505 11.408 ( -1.164 0.936 -0.183) 1.505 =================== 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 3/13824 10.0 5.950 9.149 5.051 0.000 0.750 0.000 3/13824 20.0 2.339 3.644 1.811 0.000 0.222 0.000 3/13824 30.0 1.402 2.183 1.062 0.000 0.127 0.000 3/13824 40.0 0.997 1.572 0.748 0.000 0.089 0.000 3/13824 50.0 0.774 1.238 0.579 0.000 0.069 0.000 3/13824 60.0 0.635 1.027 0.473 0.000 0.056 0.000 3/13824 70.0 0.539 0.880 0.401 0.000 0.047 0.000 3/13824 80.0 0.470 0.772 0.349 0.000 0.041 0.000 3/13824 90.0 0.417 0.688 0.310 0.000 0.036 0.000 3/13824 100.0 0.375 0.622 0.279 0.000 0.032 0.000 3/13824 110.0 0.342 0.568 0.254 0.000 0.029 0.000 3/13824 120.0 0.314 0.523 0.234 0.000 0.026 0.000 3/13824 130.0 0.291 0.485 0.216 0.000 0.024 0.000 3/13824 140.0 0.271 0.452 0.202 0.000 0.023 0.000 3/13824 150.0 0.254 0.423 0.189 0.000 0.021 0.000 3/13824 160.0 0.239 0.398 0.178 0.000 0.020 0.000 3/13824 170.0 0.226 0.375 0.168 0.000 0.019 0.000 3/13824 180.0 0.214 0.355 0.159 0.000 0.017 0.000 3/13824 190.0 0.204 0.338 0.151 0.000 0.017 0.000 3/13824 200.0 0.194 0.321 0.144 0.000 0.016 0.000 3/13824 210.0 0.185 0.307 0.137 0.000 0.015 0.000 3/13824 220.0 0.177 0.293 0.131 0.000 0.014 0.000 3/13824 230.0 0.170 0.281 0.126 0.000 0.014 0.000 3/13824 240.0 0.164 0.270 0.121 0.000 0.013 0.000 3/13824 250.0 0.157 0.259 0.116 0.000 0.013 0.000 3/13824 260.0 0.152 0.250 0.112 0.000 0.012 0.000 3/13824 270.0 0.146 0.241 0.108 0.000 0.012 0.000 3/13824 280.0 0.142 0.232 0.104 0.000 0.011 0.000 3/13824 290.0 0.137 0.225 0.101 0.000 0.011 0.000 3/13824 300.0 0.133 0.217 0.098 0.000 0.010 0.000 3/13824 310.0 0.129 0.210 0.095 0.000 0.010 0.000 3/13824 320.0 0.125 0.204 0.092 0.000 0.010 0.000 3/13824 330.0 0.121 0.198 0.089 0.000 0.009 0.000 3/13824 340.0 0.118 0.192 0.087 0.000 0.009 0.000 3/13824 350.0 0.115 0.187 0.084 0.000 0.009 0.000 3/13824 360.0 0.112 0.182 0.082 0.000 0.009 0.000 3/13824 370.0 0.109 0.177 0.080 0.000 0.008 0.000 3/13824 380.0 0.106 0.173 0.078 0.000 0.008 0.000 3/13824 390.0 0.103 0.168 0.076 0.000 0.008 0.000 3/13824 400.0 0.101 0.164 0.074 0.000 0.008 0.000 3/13824 410.0 0.099 0.160 0.072 0.000 0.008 0.000 3/13824 420.0 0.096 0.156 0.071 0.000 0.007 0.000 3/13824 430.0 0.094 0.153 0.069 0.000 0.007 0.000 3/13824 440.0 0.092 0.149 0.068 0.000 0.007 0.000 3/13824 450.0 0.090 0.146 0.066 0.000 0.007 0.000 3/13824 460.0 0.088 0.143 0.065 0.000 0.007 0.000 3/13824 470.0 0.086 0.140 0.063 0.000 0.007 0.000 3/13824 480.0 0.085 0.137 0.062 0.000 0.007 0.000 3/13824 490.0 0.083 0.134 0.061 0.000 0.006 0.000 3/13824 500.0 0.081 0.132 0.060 0.000 0.006 0.000 3/13824 510.0 0.080 0.129 0.059 0.000 0.006 0.000 3/13824 520.0 0.078 0.127 0.057 0.000 0.006 0.000 3/13824 530.0 0.077 0.124 0.056 0.000 0.006 0.000 3/13824 540.0 0.076 0.122 0.055 0.000 0.006 0.000 3/13824 550.0 0.074 0.120 0.054 0.000 0.006 0.000 3/13824 560.0 0.073 0.118 0.053 0.000 0.006 0.000 3/13824 570.0 0.072 0.116 0.052 0.000 0.005 0.000 3/13824 580.0 0.071 0.114 0.052 0.000 0.005 0.000 3/13824 590.0 0.069 0.112 0.051 0.000 0.005 0.000 3/13824 600.0 0.068 0.110 0.050 0.000 0.005 0.000 3/13824 610.0 0.067 0.108 0.049 0.000 0.005 0.000 3/13824 620.0 0.066 0.107 0.048 0.000 0.005 0.000 3/13824 630.0 0.065 0.105 0.048 0.000 0.005 0.000 3/13824 640.0 0.064 0.103 0.047 0.000 0.005 0.000 3/13824 650.0 0.063 0.102 0.046 0.000 0.005 0.000 3/13824 660.0 0.062 0.100 0.045 0.000 0.005 0.000 3/13824 670.0 0.061 0.099 0.045 0.000 0.005 0.000 3/13824 680.0 0.060 0.097 0.044 0.000 0.005 0.000 3/13824 690.0 0.060 0.096 0.044 0.000 0.005 0.000 3/13824 700.0 0.059 0.094 0.043 0.000 0.004 0.000 3/13824 710.0 0.058 0.093 0.042 0.000 0.004 0.000 3/13824 720.0 0.057 0.092 0.042 0.000 0.004 0.000 3/13824 730.0 0.056 0.091 0.041 0.000 0.004 0.000 3/13824 740.0 0.056 0.089 0.041 0.000 0.004 0.000 3/13824 750.0 0.055 0.088 0.040 0.000 0.004 0.000 3/13824 760.0 0.054 0.087 0.040 0.000 0.004 0.000 3/13824 770.0 0.054 0.086 0.039 0.000 0.004 0.000 3/13824 780.0 0.053 0.085 0.039 0.000 0.004 0.000 3/13824 790.0 0.052 0.084 0.038 0.000 0.004 0.000 3/13824 800.0 0.052 0.083 0.038 0.000 0.004 0.000 3/13824 810.0 0.051 0.082 0.037 0.000 0.004 0.000 3/13824 820.0 0.050 0.081 0.037 0.000 0.004 0.000 3/13824 830.0 0.050 0.080 0.036 0.000 0.004 0.000 3/13824 840.0 0.049 0.079 0.036 0.000 0.004 0.000 3/13824 850.0 0.049 0.078 0.035 0.000 0.004 0.000 3/13824 860.0 0.048 0.077 0.035 0.000 0.004 0.000 3/13824 870.0 0.048 0.076 0.035 0.000 0.004 0.000 3/13824 880.0 0.047 0.075 0.034 0.000 0.004 0.000 3/13824 890.0 0.046 0.074 0.034 0.000 0.004 0.000 3/13824 900.0 0.046 0.074 0.034 0.000 0.003 0.000 3/13824 910.0 0.045 0.073 0.033 0.000 0.003 0.000 3/13824 920.0 0.045 0.072 0.033 0.000 0.003 0.000 3/13824 930.0 0.045 0.071 0.032 0.000 0.003 0.000 3/13824 940.0 0.044 0.071 0.032 0.000 0.003 0.000 3/13824 950.0 0.044 0.070 0.032 0.000 0.003 0.000 3/13824 960.0 0.043 0.069 0.031 0.000 0.003 0.000 3/13824 970.0 0.043 0.068 0.031 0.000 0.003 0.000 3/13824 980.0 0.042 0.068 0.031 0.000 0.003 0.000 3/13824 990.0 0.042 0.067 0.030 0.000 0.003 0.000 3/13824 1000.0 0.041 0.066 0.030 0.000 0.003 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m944.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:41:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|