----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:46:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.779521239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.779521239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.304373829999999 Atomic positions (fractional): *1 S 0.24676349061427 0.54938739883891 0.62589846555679 32.065 *2 S 0.74978391860384 0.44685940997308 0.13373761891805 32.065 3 S 0.05314059002691 0.24978391860384 0.13373761891805 32.065 4 S 0.94685940997309 0.75021608139616 0.13373761891805 32.065 5 S 0.95061260116109 0.74676349061427 0.62589846555679 32.065 6 S 0.04938739883891 0.25323650938573 0.62589846555679 32.065 7 S 0.75323650938573 0.45061260116109 0.62589846555679 32.065 8 S 0.25323650938573 0.95061260116109 0.37410153444321 32.065 9 S 0.54938739883891 0.75323650938573 0.37410153444321 32.065 10 S 0.25021608139616 0.55314059002691 0.13373761891805 32.065 11 S 0.45061260116109 0.24676349061427 0.37410153444321 32.065 12 S 0.24978391860384 0.94685940997309 0.86626238108195 32.065 13 S 0.55314059002691 0.74978391860384 0.86626238108195 32.065 14 S 0.44685940997308 0.25021608139616 0.86626238108195 32.065 15 S 0.75021608139616 0.05314059002691 0.86626238108195 32.065 16 S 0.74676349061427 0.04938739883891 0.37410153444321 32.065 *17 Rb 0.50000000000000 0.00000000000000 0.12062213524958 85.468 18 Rb 0.00000000000000 0.50000000000000 0.87937786475042 85.468 *19 Rb 0.50000000000000 0.00000000000000 0.62083842479453 85.468 20 Rb 0.00000000000000 0.50000000000000 0.37916157520547 85.468 *21 Ag 0.51970828138243 0.36401701257972 0.12168722141818 107.868 22 Ag 0.63598298742028 0.51970828138243 0.87831277858182 107.868 23 Ag 0.36401701257972 0.48029171861757 0.87831277858182 107.868 24 Ag 0.98029171861757 0.13598298742028 0.87831277858182 107.868 25 Ag 0.01970828138243 0.86401701257972 0.87831277858182 107.868 *26 Ag 0.64005633550535 0.54115258239543 0.38273521592089 107.868 27 Ag 0.35994366449465 0.45884741760457 0.38273521592089 107.868 28 Ag 0.95884741760457 0.14005633550535 0.38273521592089 107.868 29 Ag 0.45884741760457 0.64005633550535 0.61726478407911 107.868 30 Ag 0.85994366449465 0.95884741760457 0.61726478407911 107.868 31 Ag 0.14005633550535 0.04115258239543 0.61726478407911 107.868 32 Ag 0.54115258239543 0.35994366449465 0.61726478407911 107.868 33 Ag 0.13598298742028 0.01970828138243 0.12168722141818 107.868 34 Ag 0.86401701257972 0.98029171861757 0.12168722141818 107.868 35 Ag 0.48029171861757 0.63598298742028 0.12168722141818 107.868 *36 Ag 0.72675805188924 0.71245324668225 0.66070747083000 107.868 37 Ag 0.78754675331775 0.22675805188924 0.66070747083000 107.868 38 Ag 0.21245324668225 0.77324194811076 0.66070747083000 107.868 39 Ag 0.27324194811076 0.28754675331775 0.66070747083000 107.868 40 Ag 0.77324194811076 0.78754675331775 0.33929252917000 107.868 41 Ag 0.71245324668225 0.27324194811076 0.33929252917000 107.868 42 Ag 0.28754675331775 0.72675805188924 0.33929252917000 107.868 43 Ag 0.22675805188924 0.21245324668225 0.33929252917000 107.868 *44 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 45 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 46 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 47 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 48 Ag 0.04115258239543 0.85994366449465 0.38273521592089 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.779521239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.779521239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.304373829999999 Atomic positions (fractional): *1 S 0.24676349061427 0.54938739883891 0.62589846555679 32.065 > 1 *2 S 0.74978391860384 0.44685940997308 0.13373761891805 32.065 > 2 3 S 0.05314059002691 0.24978391860384 0.13373761891805 32.065 > 3 4 S 0.94685940997309 0.75021608139616 0.13373761891805 32.065 > 4 5 S 0.95061260116109 0.74676349061427 0.62589846555679 32.065 > 5 6 S 0.04938739883891 0.25323650938573 0.62589846555679 32.065 > 6 7 S 0.75323650938573 0.45061260116109 0.62589846555679 32.065 > 7 8 S 0.25323650938573 0.95061260116109 0.37410153444321 32.065 > 8 9 S 0.54938739883891 0.75323650938573 0.37410153444321 32.065 > 9 10 S 0.25021608139616 0.55314059002691 0.13373761891805 32.065 > 10 11 S 0.45061260116109 0.24676349061427 0.37410153444321 32.065 > 11 12 S 0.24978391860384 0.94685940997309 0.86626238108195 32.065 > 12 13 S 0.55314059002691 0.74978391860384 0.86626238108195 32.065 > 13 14 S 0.44685940997308 0.25021608139616 0.86626238108195 32.065 > 14 15 S 0.75021608139616 0.05314059002691 0.86626238108195 32.065 > 15 16 S 0.74676349061427 0.04938739883891 0.37410153444321 32.065 > 16 *17 Rb 0.50000000000000 0.00000000000000 0.12062213524958 85.468 > 17 18 Rb 0.00000000000000 0.50000000000000 0.87937786475042 85.468 > 18 *19 Rb 0.50000000000000 0.00000000000000 0.62083842479453 85.468 > 19 20 Rb 0.00000000000000 0.50000000000000 0.37916157520547 85.468 > 20 *21 Ag 0.51970828138243 0.36401701257972 0.12168722141818 107.868 > 21 22 Ag 0.63598298742028 0.51970828138243 0.87831277858182 107.868 > 22 23 Ag 0.36401701257972 0.48029171861757 0.87831277858182 107.868 > 23 24 Ag 0.98029171861757 0.13598298742028 0.87831277858182 107.868 > 24 25 Ag 0.01970828138243 0.86401701257972 0.87831277858182 107.868 > 25 *26 Ag 0.64005633550535 0.54115258239543 0.38273521592089 107.868 > 26 27 Ag 0.35994366449465 0.45884741760457 0.38273521592089 107.868 > 27 28 Ag 0.95884741760457 0.14005633550535 0.38273521592089 107.868 > 28 29 Ag 0.45884741760457 0.64005633550535 0.61726478407911 107.868 > 29 30 Ag 0.85994366449465 0.95884741760457 0.61726478407911 107.868 > 30 31 Ag 0.14005633550535 0.04115258239543 0.61726478407911 107.868 > 31 32 Ag 0.54115258239543 0.35994366449465 0.61726478407911 107.868 > 32 33 Ag 0.13598298742028 0.01970828138243 0.12168722141818 107.868 > 33 34 Ag 0.86401701257972 0.98029171861757 0.12168722141818 107.868 > 34 35 Ag 0.48029171861757 0.63598298742028 0.12168722141818 107.868 > 35 *36 Ag 0.72675805188924 0.71245324668225 0.66070747083000 107.868 > 36 37 Ag 0.78754675331775 0.22675805188924 0.66070747083000 107.868 > 37 38 Ag 0.21245324668225 0.77324194811076 0.66070747083000 107.868 > 38 39 Ag 0.27324194811076 0.28754675331775 0.66070747083000 107.868 > 39 40 Ag 0.77324194811076 0.78754675331775 0.33929252917000 107.868 > 40 41 Ag 0.71245324668225 0.27324194811076 0.33929252917000 107.868 > 41 42 Ag 0.28754675331775 0.72675805188924 0.33929252917000 107.868 > 42 43 Ag 0.22675805188924 0.21245324668225 0.33929252917000 107.868 > 43 *44 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 44 45 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 45 46 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 46 47 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 47 48 Ag 0.04115258239543 0.85994366449465 0.38273521592089 107.868 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.779521239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.779521239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.608747659999999 Atomic positions (fractional): *1 S 0.24676349061427 0.54938739883891 0.31294923277839 32.065 > 1 2 S 0.24676349061427 0.54938739883891 0.81294923277839 32.065 > 1 *3 S 0.74978391860384 0.44685940997308 0.06686880945903 32.065 > 2 4 S 0.74978391860384 0.44685940997308 0.56686880945903 32.065 > 2 5 S 0.05314059002691 0.24978391860384 0.06686880945903 32.065 > 3 6 S 0.05314059002691 0.24978391860384 0.56686880945903 32.065 > 3 7 S 0.94685940997309 0.75021608139616 0.06686880945903 32.065 > 4 8 S 0.94685940997309 0.75021608139616 0.56686880945903 32.065 > 4 9 S 0.95061260116109 0.74676349061427 0.31294923277839 32.065 > 5 10 S 0.95061260116109 0.74676349061427 0.81294923277839 32.065 > 5 11 S 0.04938739883891 0.25323650938573 0.31294923277839 32.065 > 6 12 S 0.04938739883891 0.25323650938573 0.81294923277839 32.065 > 6 13 S 0.75323650938573 0.45061260116109 0.31294923277839 32.065 > 7 14 S 0.75323650938573 0.45061260116109 0.81294923277839 32.065 > 7 15 S 0.25323650938573 0.95061260116109 0.18705076722161 32.065 > 8 16 S 0.25323650938573 0.95061260116109 0.68705076722161 32.065 > 8 17 S 0.54938739883891 0.75323650938573 0.18705076722161 32.065 > 9 18 S 0.54938739883891 0.75323650938573 0.68705076722161 32.065 > 9 19 S 0.25021608139616 0.55314059002691 0.06686880945903 32.065 > 10 20 S 0.25021608139616 0.55314059002691 0.56686880945903 32.065 > 10 21 S 0.45061260116109 0.24676349061427 0.18705076722161 32.065 > 11 22 S 0.45061260116109 0.24676349061427 0.68705076722161 32.065 > 11 23 S 0.24978391860384 0.94685940997309 0.43313119054097 32.065 > 12 24 S 0.24978391860384 0.94685940997309 0.93313119054097 32.065 > 12 25 S 0.55314059002691 0.74978391860384 0.43313119054097 32.065 > 13 26 S 0.55314059002691 0.74978391860384 0.93313119054097 32.065 > 13 27 S 0.44685940997308 0.25021608139616 0.43313119054097 32.065 > 14 28 S 0.44685940997308 0.25021608139616 0.93313119054097 32.065 > 14 29 S 0.75021608139616 0.05314059002691 0.43313119054097 32.065 > 15 30 S 0.75021608139616 0.05314059002691 0.93313119054097 32.065 > 15 31 S 0.74676349061427 0.04938739883891 0.18705076722161 32.065 > 16 32 S 0.74676349061427 0.04938739883891 0.68705076722161 32.065 > 16 *33 Rb 0.50000000000000 0.00000000000000 0.06031106762479 85.468 > 17 34 Rb 0.50000000000000 0.00000000000000 0.56031106762479 85.468 > 17 35 Rb 0.00000000000000 0.50000000000000 0.43968893237521 85.468 > 18 36 Rb 0.00000000000000 0.50000000000000 0.93968893237521 85.468 > 18 *37 Rb 0.50000000000000 0.00000000000000 0.31041921239727 85.468 > 19 38 Rb 0.50000000000000 0.00000000000000 0.81041921239727 85.468 > 19 39 Rb 0.00000000000000 0.50000000000000 0.18958078760273 85.468 > 20 40 Rb 0.00000000000000 0.50000000000000 0.68958078760273 85.468 > 20 *41 Ag 0.51970828138243 0.36401701257972 0.06084361070909 107.868 > 21 42 Ag 0.51970828138243 0.36401701257972 0.56084361070909 107.868 > 21 43 Ag 0.63598298742028 0.51970828138243 0.43915638929091 107.868 > 22 44 Ag 0.63598298742028 0.51970828138243 0.93915638929091 107.868 > 22 45 Ag 0.36401701257972 0.48029171861757 0.43915638929091 107.868 > 23 46 Ag 0.36401701257972 0.48029171861757 0.93915638929091 107.868 > 23 47 Ag 0.98029171861757 0.13598298742028 0.43915638929091 107.868 > 24 48 Ag 0.98029171861757 0.13598298742028 0.93915638929091 107.868 > 24 49 Ag 0.01970828138243 0.86401701257972 0.43915638929091 107.868 > 25 50 Ag 0.01970828138243 0.86401701257972 0.93915638929091 107.868 > 25 *51 Ag 0.64005633550535 0.54115258239543 0.19136760796045 107.868 > 26 52 Ag 0.64005633550535 0.54115258239543 0.69136760796045 107.868 > 26 53 Ag 0.35994366449465 0.45884741760457 0.19136760796045 107.868 > 27 54 Ag 0.35994366449465 0.45884741760457 0.69136760796045 107.868 > 27 55 Ag 0.95884741760457 0.14005633550535 0.19136760796045 107.868 > 28 56 Ag 0.95884741760457 0.14005633550535 0.69136760796045 107.868 > 28 57 Ag 0.45884741760457 0.64005633550535 0.30863239203955 107.868 > 29 58 Ag 0.45884741760457 0.64005633550535 0.80863239203955 107.868 > 29 59 Ag 0.85994366449465 0.95884741760457 0.30863239203955 107.868 > 30 60 Ag 0.85994366449465 0.95884741760457 0.80863239203955 107.868 > 30 61 Ag 0.14005633550535 0.04115258239543 0.30863239203955 107.868 > 31 62 Ag 0.14005633550535 0.04115258239543 0.80863239203955 107.868 > 31 63 Ag 0.54115258239543 0.35994366449465 0.30863239203955 107.868 > 32 64 Ag 0.54115258239543 0.35994366449465 0.80863239203955 107.868 > 32 65 Ag 0.13598298742028 0.01970828138243 0.06084361070909 107.868 > 33 66 Ag 0.13598298742028 0.01970828138243 0.56084361070909 107.868 > 33 67 Ag 0.86401701257972 0.98029171861757 0.06084361070909 107.868 > 34 68 Ag 0.86401701257972 0.98029171861757 0.56084361070909 107.868 > 34 69 Ag 0.48029171861757 0.63598298742028 0.06084361070909 107.868 > 35 70 Ag 0.48029171861757 0.63598298742028 0.56084361070909 107.868 > 35 *71 Ag 0.72675805188924 0.71245324668225 0.33035373541500 107.868 > 36 72 Ag 0.72675805188924 0.71245324668225 0.83035373541500 107.868 > 36 73 Ag 0.78754675331775 0.22675805188924 0.33035373541500 107.868 > 37 74 Ag 0.78754675331775 0.22675805188924 0.83035373541500 107.868 > 37 75 Ag 0.21245324668225 0.77324194811076 0.33035373541500 107.868 > 38 76 Ag 0.21245324668225 0.77324194811076 0.83035373541500 107.868 > 38 77 Ag 0.27324194811076 0.28754675331775 0.33035373541500 107.868 > 39 78 Ag 0.27324194811076 0.28754675331775 0.83035373541500 107.868 > 39 79 Ag 0.77324194811076 0.78754675331775 0.16964626458500 107.868 > 40 80 Ag 0.77324194811076 0.78754675331775 0.66964626458500 107.868 > 40 81 Ag 0.71245324668225 0.27324194811076 0.16964626458500 107.868 > 41 82 Ag 0.71245324668225 0.27324194811076 0.66964626458500 107.868 > 41 83 Ag 0.28754675331775 0.72675805188924 0.16964626458500 107.868 > 42 84 Ag 0.28754675331775 0.72675805188924 0.66964626458500 107.868 > 42 85 Ag 0.22675805188924 0.21245324668225 0.16964626458500 107.868 > 43 86 Ag 0.22675805188924 0.21245324668225 0.66964626458500 107.868 > 43 *87 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 44 88 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 44 89 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 45 90 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 45 91 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 46 92 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 46 93 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 47 94 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 47 95 Ag 0.04115258239543 0.85994366449465 0.19136760796045 107.868 > 48 96 Ag 0.04115258239543 0.85994366449465 0.69136760796045 107.868 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0383951 0.0000019 0.0000000 -0.0000019 10.0383951 0.0000000 0.0000000 0.0000000 16.2107891 -------------------------- Born effective charges -------------------------- 1 S -2.1577019 0.0236298 0.1184479 0.1739533 -2.3246539 0.2265692 0.0763877 0.3288975 -3.3909070 2 S -1.9399405 -0.0050399 0.0513022 0.0600853 -1.8689430 0.0567011 0.1490731 0.1754249 -3.1526093 3 S -1.8689430 -0.0600853 -0.0567011 0.0050399 -1.9399405 0.0513022 -0.1754249 0.1490731 -3.1526093 4 S -1.8689430 -0.0600853 0.0567011 0.0050399 -1.9399405 -0.0513022 0.1754249 -0.1490731 -3.1526093 5 S -2.3246539 -0.1739533 -0.2265692 -0.0236298 -2.1577019 0.1184479 -0.3288975 0.0763877 -3.3909070 6 S -2.3246539 -0.1739533 0.2265692 -0.0236298 -2.1577019 -0.1184479 0.3288975 -0.0763877 -3.3909070 7 S -2.1577019 0.0236298 -0.1184479 0.1739533 -2.3246539 -0.2265692 -0.0763877 -0.3288975 -3.3909070 8 S -2.1577019 0.0236298 0.1184479 0.1739533 -2.3246539 0.2265692 0.0763877 0.3288975 -3.3909070 9 S -2.3246539 -0.1739533 -0.2265692 -0.0236298 -2.1577019 0.1184479 -0.3288975 0.0763877 -3.3909070 10 S -1.9399405 -0.0050399 -0.0513022 0.0600853 -1.8689430 -0.0567011 -0.1490731 -0.1754249 -3.1526093 11 S -2.3246539 -0.1739533 0.2265692 -0.0236298 -2.1577019 -0.1184479 0.3288975 -0.0763877 -3.3909070 12 S -1.9399405 -0.0050399 -0.0513022 0.0600853 -1.8689430 -0.0567011 -0.1490731 -0.1754249 -3.1526093 13 S -1.8689430 -0.0600853 0.0567011 0.0050399 -1.9399405 -0.0513022 0.1754249 -0.1490731 -3.1526093 14 S -1.8689430 -0.0600853 -0.0567011 0.0050399 -1.9399405 0.0513022 -0.1754249 0.1490731 -3.1526093 15 S -1.9399405 -0.0050399 0.0513022 0.0600853 -1.8689430 0.0567011 0.1490731 0.1754249 -3.1526093 16 S -2.1577019 0.0236298 -0.1184479 0.1739533 -2.3246539 -0.2265692 -0.0763877 -0.3288975 -3.3909070 17 Rb 1.7341646 -0.0770365 0.0000000 0.0770365 1.7341646 -0.0000000 -0.0000000 -0.0000000 1.4681964 18 Rb 1.7341646 -0.0770365 0.0000000 0.0770365 1.7341646 -0.0000000 -0.0000000 -0.0000000 1.4681964 19 Rb 1.7394338 -0.0076012 0.0000000 0.0076012 1.7394338 -0.0000000 -0.0000000 -0.0000000 1.2299761 20 Rb 1.7394338 -0.0076012 0.0000000 0.0076012 1.7394338 -0.0000000 -0.0000000 -0.0000000 1.2299761 21 Ag 1.1845600 0.3654223 0.1223352 -0.0423464 0.5302369 -0.0249557 -0.0143453 -0.0519798 2.1237243 22 Ag 0.5302369 0.0423464 -0.0249557 -0.3654223 1.1845600 -0.1223352 -0.0519798 0.0143453 2.1237243 23 Ag 0.5302369 0.0423464 0.0249557 -0.3654223 1.1845600 0.1223352 0.0519798 -0.0143453 2.1237243 24 Ag 1.1845600 0.3654223 0.1223352 -0.0423464 0.5302369 -0.0249557 -0.0143453 -0.0519798 2.1237243 25 Ag 1.1845600 0.3654223 -0.1223352 -0.0423464 0.5302369 0.0249557 0.0143453 0.0519798 2.1237243 26 Ag 0.3317493 -0.1306444 -0.0185763 -0.3738252 1.2433821 -0.0529751 0.1288932 -0.0037966 2.0744687 27 Ag 0.3317493 -0.1306444 0.0185763 -0.3738252 1.2433821 0.0529751 -0.1288932 0.0037966 2.0744687 28 Ag 1.2433821 0.3738252 0.0529751 0.1306444 0.3317493 -0.0185763 0.0037966 0.1288932 2.0744687 29 Ag 1.2433821 0.3738252 -0.0529751 0.1306444 0.3317493 0.0185763 -0.0037966 -0.1288932 2.0744687 30 Ag 0.3317493 -0.1306444 -0.0185763 -0.3738252 1.2433821 -0.0529751 0.1288932 -0.0037966 2.0744687 31 Ag 0.3317493 -0.1306444 0.0185763 -0.3738252 1.2433821 0.0529751 -0.1288932 0.0037966 2.0744687 32 Ag 1.2433821 0.3738252 0.0529751 0.1306444 0.3317493 -0.0185763 0.0037966 0.1288932 2.0744687 33 Ag 0.5302369 0.0423464 0.0249557 -0.3654223 1.1845600 0.1223352 0.0519798 -0.0143453 2.1237243 34 Ag 0.5302369 0.0423464 -0.0249557 -0.3654223 1.1845600 -0.1223352 -0.0519798 0.0143453 2.1237243 35 Ag 1.1845600 0.3654223 -0.1223352 -0.0423464 0.5302369 0.0249557 0.0143453 0.0519798 2.1237243 36 Ag 1.3962114 0.2612192 0.1076906 0.4456175 1.0881228 0.1208913 -0.1892343 0.2991733 1.3925189 37 Ag 1.0881228 -0.4456175 -0.1208913 -0.2612192 1.3962114 0.1076906 -0.2991733 -0.1892343 1.3925189 38 Ag 1.0881228 -0.4456175 0.1208913 -0.2612192 1.3962114 -0.1076906 0.2991733 0.1892343 1.3925189 39 Ag 1.3962114 0.2612192 -0.1076906 0.4456175 1.0881228 -0.1208913 0.1892343 -0.2991733 1.3925189 40 Ag 1.3962114 0.2612192 0.1076906 0.4456175 1.0881228 0.1208913 -0.1892343 0.2991733 1.3925189 41 Ag 1.0881228 -0.4456175 -0.1208913 -0.2612192 1.3962114 0.1076906 -0.2991733 -0.1892343 1.3925189 42 Ag 1.0881228 -0.4456175 0.1208913 -0.2612192 1.3962114 -0.1076906 0.2991733 0.1892343 1.3925189 43 Ag 1.3962114 0.2612192 -0.1076906 0.4456175 1.0881228 -0.1208913 0.1892343 -0.2991733 1.3925189 44 Ag 0.4934710 -0.5293968 -0.0999119 -0.1118297 1.0668841 -0.2440350 -0.3923317 -0.7351206 0.5565225 45 Ag 1.0668841 0.1118297 0.2440350 0.5293968 0.4934710 -0.0999119 0.7351206 -0.3923317 0.5565225 46 Ag 1.0668841 0.1118297 -0.2440350 0.5293968 0.4934710 0.0999119 -0.7351206 0.3923317 0.5565225 47 Ag 0.4934710 -0.5293968 0.0999119 -0.1118297 1.0668841 0.2440350 0.3923317 0.7351206 0.5565225 48 Ag 1.2433821 0.3738252 -0.0529751 0.1306444 0.3317493 0.0185763 -0.0037966 -0.1288932 2.0744687 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2686 Number of blocks in projector: 2686 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1152 / 1152 (1) 136 eigenvectors found. (1) Complementary block size: 64 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 632 Use submatrix version of eigh solver. (1) Block: 500 / 632 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 632 / 632 (1) 118 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 237 eigenvectors found. (2) Block: 500 / 580 (2) 237 eigenvectors found. (2) Block: 580 / 580 (2) 71 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 567 eigenvectors found. (1) Complementary block size: 13 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 322 Use standard eigh solver. Tree of FC basis block matrices: - (2686, 2627), data: False |-- (322, 314), data: True |-- (580, 567), data: False |-- (580, 567), data: False |-- (580, 22), data: (580, 35) @ (35, 22) |-- (80, 71), data: True |-- (250, 237), data: True |-- (250, 237), data: True |-- (632, 618), data: False |-- (632, 14), data: (632, 28) @ (28, 14) |-- (132, 118), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1152, 1128), data: False |-- (1152, 40), data: (1152, 64) @ (64, 40) |-- (152, 136), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 0.712 Solver_block: 200 / 720 - Time: 0.594 Solver_block: 300 / 720 - Time: 0.598 Solver_block: 400 / 720 - Time: 0.594 Solver_block: 500 / 720 - Time: 0.589 Solver_block: 600 / 720 - Time: 0.586 Solver_block: 700 / 720 - Time: 0.597 Solver_block: 720 / 720 - Time: 0.228 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.600 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2686 Number of blocks in projector: 2686 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1152 / 1152 (1) 136 eigenvectors found. (1) Complementary block size: 64 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 632 Use submatrix version of eigh solver. (1) Block: 500 / 632 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 632 / 632 (1) 118 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 237 eigenvectors found. (2) Block: 500 / 580 (2) 237 eigenvectors found. (2) Block: 580 / 580 (2) 71 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 567 eigenvectors found. (1) Complementary block size: 13 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 322 Use standard eigh solver. Tree of FC basis block matrices: - (2686, 2627), data: False |-- (322, 314), data: True |-- (580, 567), data: False |-- (580, 567), data: False |-- (580, 22), data: (580, 35) @ (35, 22) |-- (80, 71), data: True |-- (250, 237), data: True |-- (250, 237), data: True |-- (632, 618), data: False |-- (632, 14), data: (632, 28) @ (28, 14) |-- (132, 118), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1152, 1128), data: False |-- (1152, 40), data: (1152, 64) @ (64, 40) |-- (152, 136), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:47:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:47:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.779521239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.779521239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.304373829999999 Atomic positions (fractional): 1 S 0.24676349061427 0.54938739883891 0.62589846555679 32.065 2 S 0.74978391860384 0.44685940997308 0.13373761891805 32.065 3 S 0.05314059002691 0.24978391860384 0.13373761891805 32.065 4 S 0.94685940997309 0.75021608139616 0.13373761891805 32.065 5 S 0.95061260116109 0.74676349061427 0.62589846555679 32.065 6 S 0.04938739883891 0.25323650938573 0.62589846555679 32.065 7 S 0.75323650938573 0.45061260116109 0.62589846555679 32.065 8 S 0.25323650938573 0.95061260116109 0.37410153444321 32.065 9 S 0.54938739883891 0.75323650938573 0.37410153444321 32.065 10 S 0.25021608139616 0.55314059002691 0.13373761891805 32.065 11 S 0.45061260116109 0.24676349061427 0.37410153444321 32.065 12 S 0.24978391860384 0.94685940997309 0.86626238108195 32.065 13 S 0.55314059002691 0.74978391860384 0.86626238108195 32.065 14 S 0.44685940997308 0.25021608139616 0.86626238108195 32.065 15 S 0.75021608139616 0.05314059002691 0.86626238108195 32.065 16 S 0.74676349061427 0.04938739883891 0.37410153444321 32.065 17 Rb 0.50000000000000 0.00000000000000 0.12062213524958 85.468 18 Rb 0.00000000000000 0.50000000000000 0.87937786475042 85.468 19 Rb 0.50000000000000 0.00000000000000 0.62083842479453 85.468 20 Rb 0.00000000000000 0.50000000000000 0.37916157520547 85.468 21 Ag 0.51970828138243 0.36401701257972 0.12168722141818 107.868 22 Ag 0.63598298742028 0.51970828138243 0.87831277858182 107.868 23 Ag 0.36401701257972 0.48029171861757 0.87831277858182 107.868 24 Ag 0.98029171861757 0.13598298742028 0.87831277858182 107.868 25 Ag 0.01970828138243 0.86401701257972 0.87831277858182 107.868 26 Ag 0.64005633550535 0.54115258239543 0.38273521592089 107.868 27 Ag 0.35994366449465 0.45884741760457 0.38273521592089 107.868 28 Ag 0.95884741760457 0.14005633550535 0.38273521592089 107.868 29 Ag 0.45884741760457 0.64005633550535 0.61726478407911 107.868 30 Ag 0.85994366449465 0.95884741760457 0.61726478407911 107.868 31 Ag 0.14005633550535 0.04115258239543 0.61726478407911 107.868 32 Ag 0.54115258239543 0.35994366449465 0.61726478407911 107.868 33 Ag 0.13598298742028 0.01970828138243 0.12168722141818 107.868 34 Ag 0.86401701257972 0.98029171861757 0.12168722141818 107.868 35 Ag 0.48029171861757 0.63598298742028 0.12168722141818 107.868 36 Ag 0.72675805188924 0.71245324668225 0.66070747083000 107.868 37 Ag 0.78754675331775 0.22675805188924 0.66070747083000 107.868 38 Ag 0.21245324668225 0.77324194811076 0.66070747083000 107.868 39 Ag 0.27324194811076 0.28754675331775 0.66070747083000 107.868 40 Ag 0.77324194811076 0.78754675331775 0.33929252917000 107.868 41 Ag 0.71245324668225 0.27324194811076 0.33929252917000 107.868 42 Ag 0.28754675331775 0.72675805188924 0.33929252917000 107.868 43 Ag 0.22675805188924 0.21245324668225 0.33929252917000 107.868 44 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 45 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 46 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 47 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 48 Ag 0.04115258239543 0.85994366449465 0.38273521592089 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.779521239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.779521239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.608747659999999 Atomic positions (fractional): 1 S 0.24676349061427 0.54938739883891 0.31294923277839 32.065 > 1 2 S 0.24676349061427 0.54938739883891 0.81294923277839 32.065 > 1 3 S 0.74978391860384 0.44685940997308 0.06686880945903 32.065 > 3 4 S 0.74978391860384 0.44685940997308 0.56686880945903 32.065 > 3 5 S 0.05314059002691 0.24978391860384 0.06686880945903 32.065 > 5 6 S 0.05314059002691 0.24978391860384 0.56686880945903 32.065 > 5 7 S 0.94685940997309 0.75021608139616 0.06686880945903 32.065 > 7 8 S 0.94685940997309 0.75021608139616 0.56686880945903 32.065 > 7 9 S 0.95061260116109 0.74676349061427 0.31294923277839 32.065 > 9 10 S 0.95061260116109 0.74676349061427 0.81294923277839 32.065 > 9 11 S 0.04938739883891 0.25323650938573 0.31294923277839 32.065 > 11 12 S 0.04938739883891 0.25323650938573 0.81294923277839 32.065 > 11 13 S 0.75323650938573 0.45061260116109 0.31294923277839 32.065 > 13 14 S 0.75323650938573 0.45061260116109 0.81294923277839 32.065 > 13 15 S 0.25323650938573 0.95061260116109 0.18705076722161 32.065 > 15 16 S 0.25323650938573 0.95061260116109 0.68705076722161 32.065 > 15 17 S 0.54938739883891 0.75323650938573 0.18705076722161 32.065 > 17 18 S 0.54938739883891 0.75323650938573 0.68705076722161 32.065 > 17 19 S 0.25021608139616 0.55314059002691 0.06686880945903 32.065 > 19 20 S 0.25021608139616 0.55314059002691 0.56686880945903 32.065 > 19 21 S 0.45061260116109 0.24676349061427 0.18705076722161 32.065 > 21 22 S 0.45061260116109 0.24676349061427 0.68705076722161 32.065 > 21 23 S 0.24978391860384 0.94685940997309 0.43313119054097 32.065 > 23 24 S 0.24978391860384 0.94685940997309 0.93313119054097 32.065 > 23 25 S 0.55314059002691 0.74978391860384 0.43313119054097 32.065 > 25 26 S 0.55314059002691 0.74978391860384 0.93313119054097 32.065 > 25 27 S 0.44685940997308 0.25021608139616 0.43313119054097 32.065 > 27 28 S 0.44685940997308 0.25021608139616 0.93313119054097 32.065 > 27 29 S 0.75021608139616 0.05314059002691 0.43313119054097 32.065 > 29 30 S 0.75021608139616 0.05314059002691 0.93313119054097 32.065 > 29 31 S 0.74676349061427 0.04938739883891 0.18705076722161 32.065 > 31 32 S 0.74676349061427 0.04938739883891 0.68705076722161 32.065 > 31 33 Rb 0.50000000000000 0.00000000000000 0.06031106762479 85.468 > 33 34 Rb 0.50000000000000 0.00000000000000 0.56031106762479 85.468 > 33 35 Rb 0.00000000000000 0.50000000000000 0.43968893237521 85.468 > 35 36 Rb 0.00000000000000 0.50000000000000 0.93968893237521 85.468 > 35 37 Rb 0.50000000000000 0.00000000000000 0.31041921239727 85.468 > 37 38 Rb 0.50000000000000 0.00000000000000 0.81041921239727 85.468 > 37 39 Rb 0.00000000000000 0.50000000000000 0.18958078760273 85.468 > 39 40 Rb 0.00000000000000 0.50000000000000 0.68958078760273 85.468 > 39 41 Ag 0.51970828138243 0.36401701257972 0.06084361070909 107.868 > 41 42 Ag 0.51970828138243 0.36401701257972 0.56084361070909 107.868 > 41 43 Ag 0.63598298742028 0.51970828138243 0.43915638929091 107.868 > 43 44 Ag 0.63598298742028 0.51970828138243 0.93915638929091 107.868 > 43 45 Ag 0.36401701257972 0.48029171861757 0.43915638929091 107.868 > 45 46 Ag 0.36401701257972 0.48029171861757 0.93915638929091 107.868 > 45 47 Ag 0.98029171861757 0.13598298742028 0.43915638929091 107.868 > 47 48 Ag 0.98029171861757 0.13598298742028 0.93915638929091 107.868 > 47 49 Ag 0.01970828138243 0.86401701257972 0.43915638929091 107.868 > 49 50 Ag 0.01970828138243 0.86401701257972 0.93915638929091 107.868 > 49 51 Ag 0.64005633550535 0.54115258239543 0.19136760796045 107.868 > 51 52 Ag 0.64005633550535 0.54115258239543 0.69136760796045 107.868 > 51 53 Ag 0.35994366449465 0.45884741760457 0.19136760796045 107.868 > 53 54 Ag 0.35994366449465 0.45884741760457 0.69136760796045 107.868 > 53 55 Ag 0.95884741760457 0.14005633550535 0.19136760796045 107.868 > 55 56 Ag 0.95884741760457 0.14005633550535 0.69136760796045 107.868 > 55 57 Ag 0.45884741760457 0.64005633550535 0.30863239203955 107.868 > 57 58 Ag 0.45884741760457 0.64005633550535 0.80863239203955 107.868 > 57 59 Ag 0.85994366449465 0.95884741760457 0.30863239203955 107.868 > 59 60 Ag 0.85994366449465 0.95884741760457 0.80863239203955 107.868 > 59 61 Ag 0.14005633550535 0.04115258239543 0.30863239203955 107.868 > 61 62 Ag 0.14005633550535 0.04115258239543 0.80863239203955 107.868 > 61 63 Ag 0.54115258239543 0.35994366449465 0.30863239203955 107.868 > 63 64 Ag 0.54115258239543 0.35994366449465 0.80863239203955 107.868 > 63 65 Ag 0.13598298742028 0.01970828138243 0.06084361070909 107.868 > 65 66 Ag 0.13598298742028 0.01970828138243 0.56084361070909 107.868 > 65 67 Ag 0.86401701257972 0.98029171861757 0.06084361070909 107.868 > 67 68 Ag 0.86401701257972 0.98029171861757 0.56084361070909 107.868 > 67 69 Ag 0.48029171861757 0.63598298742028 0.06084361070909 107.868 > 69 70 Ag 0.48029171861757 0.63598298742028 0.56084361070909 107.868 > 69 71 Ag 0.72675805188924 0.71245324668225 0.33035373541500 107.868 > 71 72 Ag 0.72675805188924 0.71245324668225 0.83035373541500 107.868 > 71 73 Ag 0.78754675331775 0.22675805188924 0.33035373541500 107.868 > 73 74 Ag 0.78754675331775 0.22675805188924 0.83035373541500 107.868 > 73 75 Ag 0.21245324668225 0.77324194811076 0.33035373541500 107.868 > 75 76 Ag 0.21245324668225 0.77324194811076 0.83035373541500 107.868 > 75 77 Ag 0.27324194811076 0.28754675331775 0.33035373541500 107.868 > 77 78 Ag 0.27324194811076 0.28754675331775 0.83035373541500 107.868 > 77 79 Ag 0.77324194811076 0.78754675331775 0.16964626458500 107.868 > 79 80 Ag 0.77324194811076 0.78754675331775 0.66964626458500 107.868 > 79 81 Ag 0.71245324668225 0.27324194811076 0.16964626458500 107.868 > 81 82 Ag 0.71245324668225 0.27324194811076 0.66964626458500 107.868 > 81 83 Ag 0.28754675331775 0.72675805188924 0.16964626458500 107.868 > 83 84 Ag 0.28754675331775 0.72675805188924 0.66964626458500 107.868 > 83 85 Ag 0.22675805188924 0.21245324668225 0.16964626458500 107.868 > 85 86 Ag 0.22675805188924 0.21245324668225 0.66964626458500 107.868 > 85 87 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 87 88 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 87 89 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 89 90 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 89 91 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 91 92 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 91 93 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 93 94 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 93 95 Ag 0.04115258239543 0.85994366449465 0.19136760796045 107.868 > 95 96 Ag 0.04115258239543 0.85994366449465 0.69136760796045 107.868 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0383951 0.0000019 0.0000000 -0.0000019 10.0383951 0.0000000 0.0000000 0.0000000 16.2107891 -------------------------- Born effective charges -------------------------- 1 S -2.1577019 0.0236298 0.1184479 0.1739533 -2.3246539 0.2265692 0.0763877 0.3288975 -3.3909070 2 S -1.9399405 -0.0050399 0.0513022 0.0600853 -1.8689430 0.0567011 0.1490731 0.1754249 -3.1526093 3 S -1.8689430 -0.0600853 -0.0567011 0.0050399 -1.9399405 0.0513022 -0.1754249 0.1490731 -3.1526093 4 S -1.8689430 -0.0600853 0.0567011 0.0050399 -1.9399405 -0.0513022 0.1754249 -0.1490731 -3.1526093 5 S -2.3246539 -0.1739533 -0.2265692 -0.0236298 -2.1577019 0.1184479 -0.3288975 0.0763877 -3.3909070 6 S -2.3246539 -0.1739533 0.2265692 -0.0236298 -2.1577019 -0.1184479 0.3288975 -0.0763877 -3.3909070 7 S -2.1577019 0.0236298 -0.1184479 0.1739533 -2.3246539 -0.2265692 -0.0763877 -0.3288975 -3.3909070 8 S -2.1577019 0.0236298 0.1184479 0.1739533 -2.3246539 0.2265692 0.0763877 0.3288975 -3.3909070 9 S -2.3246539 -0.1739533 -0.2265692 -0.0236298 -2.1577019 0.1184479 -0.3288975 0.0763877 -3.3909070 10 S -1.9399405 -0.0050399 -0.0513022 0.0600853 -1.8689430 -0.0567011 -0.1490731 -0.1754249 -3.1526093 11 S -2.3246539 -0.1739533 0.2265692 -0.0236298 -2.1577019 -0.1184479 0.3288975 -0.0763877 -3.3909070 12 S -1.9399405 -0.0050399 -0.0513022 0.0600853 -1.8689430 -0.0567011 -0.1490731 -0.1754249 -3.1526093 13 S -1.8689430 -0.0600853 0.0567011 0.0050399 -1.9399405 -0.0513022 0.1754249 -0.1490731 -3.1526093 14 S -1.8689430 -0.0600853 -0.0567011 0.0050399 -1.9399405 0.0513022 -0.1754249 0.1490731 -3.1526093 15 S -1.9399405 -0.0050399 0.0513022 0.0600853 -1.8689430 0.0567011 0.1490731 0.1754249 -3.1526093 16 S -2.1577019 0.0236298 -0.1184479 0.1739533 -2.3246539 -0.2265692 -0.0763877 -0.3288975 -3.3909070 17 Rb 1.7341646 -0.0770365 0.0000000 0.0770365 1.7341646 -0.0000000 -0.0000000 -0.0000000 1.4681964 18 Rb 1.7341646 -0.0770365 0.0000000 0.0770365 1.7341646 -0.0000000 -0.0000000 -0.0000000 1.4681964 19 Rb 1.7394338 -0.0076012 0.0000000 0.0076012 1.7394338 -0.0000000 -0.0000000 -0.0000000 1.2299761 20 Rb 1.7394338 -0.0076012 0.0000000 0.0076012 1.7394338 -0.0000000 -0.0000000 -0.0000000 1.2299761 21 Ag 1.1845600 0.3654223 0.1223352 -0.0423464 0.5302369 -0.0249557 -0.0143453 -0.0519798 2.1237243 22 Ag 0.5302369 0.0423464 -0.0249557 -0.3654223 1.1845600 -0.1223352 -0.0519798 0.0143453 2.1237243 23 Ag 0.5302369 0.0423464 0.0249557 -0.3654223 1.1845600 0.1223352 0.0519798 -0.0143453 2.1237243 24 Ag 1.1845600 0.3654223 0.1223352 -0.0423464 0.5302369 -0.0249557 -0.0143453 -0.0519798 2.1237243 25 Ag 1.1845600 0.3654223 -0.1223352 -0.0423464 0.5302369 0.0249557 0.0143453 0.0519798 2.1237243 26 Ag 0.3317493 -0.1306444 -0.0185763 -0.3738252 1.2433821 -0.0529751 0.1288932 -0.0037966 2.0744687 27 Ag 0.3317493 -0.1306444 0.0185763 -0.3738252 1.2433821 0.0529751 -0.1288932 0.0037966 2.0744687 28 Ag 1.2433821 0.3738252 0.0529751 0.1306444 0.3317493 -0.0185763 0.0037966 0.1288932 2.0744687 29 Ag 1.2433821 0.3738252 -0.0529751 0.1306444 0.3317493 0.0185763 -0.0037966 -0.1288932 2.0744687 30 Ag 0.3317493 -0.1306444 -0.0185763 -0.3738252 1.2433821 -0.0529751 0.1288932 -0.0037966 2.0744687 31 Ag 0.3317493 -0.1306444 0.0185763 -0.3738252 1.2433821 0.0529751 -0.1288932 0.0037966 2.0744687 32 Ag 1.2433821 0.3738252 0.0529751 0.1306444 0.3317493 -0.0185763 0.0037966 0.1288932 2.0744687 33 Ag 0.5302369 0.0423464 0.0249557 -0.3654223 1.1845600 0.1223352 0.0519798 -0.0143453 2.1237243 34 Ag 0.5302369 0.0423464 -0.0249557 -0.3654223 1.1845600 -0.1223352 -0.0519798 0.0143453 2.1237243 35 Ag 1.1845600 0.3654223 -0.1223352 -0.0423464 0.5302369 0.0249557 0.0143453 0.0519798 2.1237243 36 Ag 1.3962114 0.2612192 0.1076906 0.4456175 1.0881228 0.1208913 -0.1892343 0.2991733 1.3925189 37 Ag 1.0881228 -0.4456175 -0.1208913 -0.2612192 1.3962114 0.1076906 -0.2991733 -0.1892343 1.3925189 38 Ag 1.0881228 -0.4456175 0.1208913 -0.2612192 1.3962114 -0.1076906 0.2991733 0.1892343 1.3925189 39 Ag 1.3962114 0.2612192 -0.1076906 0.4456175 1.0881228 -0.1208913 0.1892343 -0.2991733 1.3925189 40 Ag 1.3962114 0.2612192 0.1076906 0.4456175 1.0881228 0.1208913 -0.1892343 0.2991733 1.3925189 41 Ag 1.0881228 -0.4456175 -0.1208913 -0.2612192 1.3962114 0.1076906 -0.2991733 -0.1892343 1.3925189 42 Ag 1.0881228 -0.4456175 0.1208913 -0.2612192 1.3962114 -0.1076906 0.2991733 0.1892343 1.3925189 43 Ag 1.3962114 0.2612192 -0.1076906 0.4456175 1.0881228 -0.1208913 0.1892343 -0.2991733 1.3925189 44 Ag 0.4934710 -0.5293968 -0.0999119 -0.1118297 1.0668841 -0.2440350 -0.3923317 -0.7351206 0.5565225 45 Ag 1.0668841 0.1118297 0.2440350 0.5293968 0.4934710 -0.0999119 0.7351206 -0.3923317 0.5565225 46 Ag 1.0668841 0.1118297 -0.2440350 0.5293968 0.4934710 0.0999119 -0.7351206 0.3923317 0.5565225 47 Ag 0.4934710 -0.5293968 0.0999119 -0.1118297 1.0668841 0.2440350 0.3923317 0.7351206 0.5565225 48 Ag 1.2433821 0.3738252 -0.0529751 0.1306444 0.3317493 0.0185763 -0.0037966 -0.1288932 2.0744687 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 71, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 87, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zyy) -0.00000000 (zyy) -0.00000000 (zyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:47:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:47:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.779521239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.779521239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.304373829999999 Atomic positions (fractional): 1 S 0.24676349061427 0.54938739883891 0.62589846555679 32.065 2 S 0.74978391860384 0.44685940997308 0.13373761891805 32.065 3 S 0.05314059002691 0.24978391860384 0.13373761891805 32.065 4 S 0.94685940997309 0.75021608139616 0.13373761891805 32.065 5 S 0.95061260116109 0.74676349061427 0.62589846555679 32.065 6 S 0.04938739883891 0.25323650938573 0.62589846555679 32.065 7 S 0.75323650938573 0.45061260116109 0.62589846555679 32.065 8 S 0.25323650938573 0.95061260116109 0.37410153444321 32.065 9 S 0.54938739883891 0.75323650938573 0.37410153444321 32.065 10 S 0.25021608139616 0.55314059002691 0.13373761891805 32.065 11 S 0.45061260116109 0.24676349061427 0.37410153444321 32.065 12 S 0.24978391860384 0.94685940997309 0.86626238108195 32.065 13 S 0.55314059002691 0.74978391860384 0.86626238108195 32.065 14 S 0.44685940997308 0.25021608139616 0.86626238108195 32.065 15 S 0.75021608139616 0.05314059002691 0.86626238108195 32.065 16 S 0.74676349061427 0.04938739883891 0.37410153444321 32.065 17 Rb 0.50000000000000 0.00000000000000 0.12062213524958 85.468 18 Rb 0.00000000000000 0.50000000000000 0.87937786475042 85.468 19 Rb 0.50000000000000 0.00000000000000 0.62083842479453 85.468 20 Rb 0.00000000000000 0.50000000000000 0.37916157520547 85.468 21 Ag 0.51970828138243 0.36401701257972 0.12168722141818 107.868 22 Ag 0.63598298742028 0.51970828138243 0.87831277858182 107.868 23 Ag 0.36401701257972 0.48029171861757 0.87831277858182 107.868 24 Ag 0.98029171861757 0.13598298742028 0.87831277858182 107.868 25 Ag 0.01970828138243 0.86401701257972 0.87831277858182 107.868 26 Ag 0.64005633550535 0.54115258239543 0.38273521592089 107.868 27 Ag 0.35994366449465 0.45884741760457 0.38273521592089 107.868 28 Ag 0.95884741760457 0.14005633550535 0.38273521592089 107.868 29 Ag 0.45884741760457 0.64005633550535 0.61726478407911 107.868 30 Ag 0.85994366449465 0.95884741760457 0.61726478407911 107.868 31 Ag 0.14005633550535 0.04115258239543 0.61726478407911 107.868 32 Ag 0.54115258239543 0.35994366449465 0.61726478407911 107.868 33 Ag 0.13598298742028 0.01970828138243 0.12168722141818 107.868 34 Ag 0.86401701257972 0.98029171861757 0.12168722141818 107.868 35 Ag 0.48029171861757 0.63598298742028 0.12168722141818 107.868 36 Ag 0.72675805188924 0.71245324668225 0.66070747083000 107.868 37 Ag 0.78754675331775 0.22675805188924 0.66070747083000 107.868 38 Ag 0.21245324668225 0.77324194811076 0.66070747083000 107.868 39 Ag 0.27324194811076 0.28754675331775 0.66070747083000 107.868 40 Ag 0.77324194811076 0.78754675331775 0.33929252917000 107.868 41 Ag 0.71245324668225 0.27324194811076 0.33929252917000 107.868 42 Ag 0.28754675331775 0.72675805188924 0.33929252917000 107.868 43 Ag 0.22675805188924 0.21245324668225 0.33929252917000 107.868 44 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 45 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 46 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 47 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 48 Ag 0.04115258239543 0.85994366449465 0.38273521592089 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.779521239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.779521239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.608747659999999 Atomic positions (fractional): 1 S 0.24676349061427 0.54938739883891 0.31294923277839 32.065 > 1 2 S 0.24676349061427 0.54938739883891 0.81294923277839 32.065 > 1 3 S 0.74978391860384 0.44685940997308 0.06686880945903 32.065 > 3 4 S 0.74978391860384 0.44685940997308 0.56686880945903 32.065 > 3 5 S 0.05314059002691 0.24978391860384 0.06686880945903 32.065 > 5 6 S 0.05314059002691 0.24978391860384 0.56686880945903 32.065 > 5 7 S 0.94685940997309 0.75021608139616 0.06686880945903 32.065 > 7 8 S 0.94685940997309 0.75021608139616 0.56686880945903 32.065 > 7 9 S 0.95061260116109 0.74676349061427 0.31294923277839 32.065 > 9 10 S 0.95061260116109 0.74676349061427 0.81294923277839 32.065 > 9 11 S 0.04938739883891 0.25323650938573 0.31294923277839 32.065 > 11 12 S 0.04938739883891 0.25323650938573 0.81294923277839 32.065 > 11 13 S 0.75323650938573 0.45061260116109 0.31294923277839 32.065 > 13 14 S 0.75323650938573 0.45061260116109 0.81294923277839 32.065 > 13 15 S 0.25323650938573 0.95061260116109 0.18705076722161 32.065 > 15 16 S 0.25323650938573 0.95061260116109 0.68705076722161 32.065 > 15 17 S 0.54938739883891 0.75323650938573 0.18705076722161 32.065 > 17 18 S 0.54938739883891 0.75323650938573 0.68705076722161 32.065 > 17 19 S 0.25021608139616 0.55314059002691 0.06686880945903 32.065 > 19 20 S 0.25021608139616 0.55314059002691 0.56686880945903 32.065 > 19 21 S 0.45061260116109 0.24676349061427 0.18705076722161 32.065 > 21 22 S 0.45061260116109 0.24676349061427 0.68705076722161 32.065 > 21 23 S 0.24978391860384 0.94685940997309 0.43313119054097 32.065 > 23 24 S 0.24978391860384 0.94685940997309 0.93313119054097 32.065 > 23 25 S 0.55314059002691 0.74978391860384 0.43313119054097 32.065 > 25 26 S 0.55314059002691 0.74978391860384 0.93313119054097 32.065 > 25 27 S 0.44685940997308 0.25021608139616 0.43313119054097 32.065 > 27 28 S 0.44685940997308 0.25021608139616 0.93313119054097 32.065 > 27 29 S 0.75021608139616 0.05314059002691 0.43313119054097 32.065 > 29 30 S 0.75021608139616 0.05314059002691 0.93313119054097 32.065 > 29 31 S 0.74676349061427 0.04938739883891 0.18705076722161 32.065 > 31 32 S 0.74676349061427 0.04938739883891 0.68705076722161 32.065 > 31 33 Rb 0.50000000000000 0.00000000000000 0.06031106762479 85.468 > 33 34 Rb 0.50000000000000 0.00000000000000 0.56031106762479 85.468 > 33 35 Rb 0.00000000000000 0.50000000000000 0.43968893237521 85.468 > 35 36 Rb 0.00000000000000 0.50000000000000 0.93968893237521 85.468 > 35 37 Rb 0.50000000000000 0.00000000000000 0.31041921239727 85.468 > 37 38 Rb 0.50000000000000 0.00000000000000 0.81041921239727 85.468 > 37 39 Rb 0.00000000000000 0.50000000000000 0.18958078760273 85.468 > 39 40 Rb 0.00000000000000 0.50000000000000 0.68958078760273 85.468 > 39 41 Ag 0.51970828138243 0.36401701257972 0.06084361070909 107.868 > 41 42 Ag 0.51970828138243 0.36401701257972 0.56084361070909 107.868 > 41 43 Ag 0.63598298742028 0.51970828138243 0.43915638929091 107.868 > 43 44 Ag 0.63598298742028 0.51970828138243 0.93915638929091 107.868 > 43 45 Ag 0.36401701257972 0.48029171861757 0.43915638929091 107.868 > 45 46 Ag 0.36401701257972 0.48029171861757 0.93915638929091 107.868 > 45 47 Ag 0.98029171861757 0.13598298742028 0.43915638929091 107.868 > 47 48 Ag 0.98029171861757 0.13598298742028 0.93915638929091 107.868 > 47 49 Ag 0.01970828138243 0.86401701257972 0.43915638929091 107.868 > 49 50 Ag 0.01970828138243 0.86401701257972 0.93915638929091 107.868 > 49 51 Ag 0.64005633550535 0.54115258239543 0.19136760796045 107.868 > 51 52 Ag 0.64005633550535 0.54115258239543 0.69136760796045 107.868 > 51 53 Ag 0.35994366449465 0.45884741760457 0.19136760796045 107.868 > 53 54 Ag 0.35994366449465 0.45884741760457 0.69136760796045 107.868 > 53 55 Ag 0.95884741760457 0.14005633550535 0.19136760796045 107.868 > 55 56 Ag 0.95884741760457 0.14005633550535 0.69136760796045 107.868 > 55 57 Ag 0.45884741760457 0.64005633550535 0.30863239203955 107.868 > 57 58 Ag 0.45884741760457 0.64005633550535 0.80863239203955 107.868 > 57 59 Ag 0.85994366449465 0.95884741760457 0.30863239203955 107.868 > 59 60 Ag 0.85994366449465 0.95884741760457 0.80863239203955 107.868 > 59 61 Ag 0.14005633550535 0.04115258239543 0.30863239203955 107.868 > 61 62 Ag 0.14005633550535 0.04115258239543 0.80863239203955 107.868 > 61 63 Ag 0.54115258239543 0.35994366449465 0.30863239203955 107.868 > 63 64 Ag 0.54115258239543 0.35994366449465 0.80863239203955 107.868 > 63 65 Ag 0.13598298742028 0.01970828138243 0.06084361070909 107.868 > 65 66 Ag 0.13598298742028 0.01970828138243 0.56084361070909 107.868 > 65 67 Ag 0.86401701257972 0.98029171861757 0.06084361070909 107.868 > 67 68 Ag 0.86401701257972 0.98029171861757 0.56084361070909 107.868 > 67 69 Ag 0.48029171861757 0.63598298742028 0.06084361070909 107.868 > 69 70 Ag 0.48029171861757 0.63598298742028 0.56084361070909 107.868 > 69 71 Ag 0.72675805188924 0.71245324668225 0.33035373541500 107.868 > 71 72 Ag 0.72675805188924 0.71245324668225 0.83035373541500 107.868 > 71 73 Ag 0.78754675331775 0.22675805188924 0.33035373541500 107.868 > 73 74 Ag 0.78754675331775 0.22675805188924 0.83035373541500 107.868 > 73 75 Ag 0.21245324668225 0.77324194811076 0.33035373541500 107.868 > 75 76 Ag 0.21245324668225 0.77324194811076 0.83035373541500 107.868 > 75 77 Ag 0.27324194811076 0.28754675331775 0.33035373541500 107.868 > 77 78 Ag 0.27324194811076 0.28754675331775 0.83035373541500 107.868 > 77 79 Ag 0.77324194811076 0.78754675331775 0.16964626458500 107.868 > 79 80 Ag 0.77324194811076 0.78754675331775 0.66964626458500 107.868 > 79 81 Ag 0.71245324668225 0.27324194811076 0.16964626458500 107.868 > 81 82 Ag 0.71245324668225 0.27324194811076 0.66964626458500 107.868 > 81 83 Ag 0.28754675331775 0.72675805188924 0.16964626458500 107.868 > 83 84 Ag 0.28754675331775 0.72675805188924 0.66964626458500 107.868 > 83 85 Ag 0.22675805188924 0.21245324668225 0.16964626458500 107.868 > 85 86 Ag 0.22675805188924 0.21245324668225 0.66964626458500 107.868 > 85 87 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 87 88 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 87 89 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 89 90 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 89 91 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 91 92 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 91 93 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 93 94 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 93 95 Ag 0.04115258239543 0.85994366449465 0.19136760796045 107.868 > 95 96 Ag 0.04115258239543 0.85994366449465 0.69136760796045 107.868 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.0383951 0.0000019 0.0000000 -0.0000019 10.0383951 0.0000000 0.0000000 0.0000000 16.2107891 -------------------------- Born effective charges -------------------------- 1 S -2.1577019 0.0236298 0.1184479 0.1739533 -2.3246539 0.2265692 0.0763877 0.3288975 -3.3909070 2 S -1.9399405 -0.0050399 0.0513022 0.0600853 -1.8689430 0.0567011 0.1490731 0.1754249 -3.1526093 3 S -1.8689430 -0.0600853 -0.0567011 0.0050399 -1.9399405 0.0513022 -0.1754249 0.1490731 -3.1526093 4 S -1.8689430 -0.0600853 0.0567011 0.0050399 -1.9399405 -0.0513022 0.1754249 -0.1490731 -3.1526093 5 S -2.3246539 -0.1739533 -0.2265692 -0.0236298 -2.1577019 0.1184479 -0.3288975 0.0763877 -3.3909070 6 S -2.3246539 -0.1739533 0.2265692 -0.0236298 -2.1577019 -0.1184479 0.3288975 -0.0763877 -3.3909070 7 S -2.1577019 0.0236298 -0.1184479 0.1739533 -2.3246539 -0.2265692 -0.0763877 -0.3288975 -3.3909070 8 S -2.1577019 0.0236298 0.1184479 0.1739533 -2.3246539 0.2265692 0.0763877 0.3288975 -3.3909070 9 S -2.3246539 -0.1739533 -0.2265692 -0.0236298 -2.1577019 0.1184479 -0.3288975 0.0763877 -3.3909070 10 S -1.9399405 -0.0050399 -0.0513022 0.0600853 -1.8689430 -0.0567011 -0.1490731 -0.1754249 -3.1526093 11 S -2.3246539 -0.1739533 0.2265692 -0.0236298 -2.1577019 -0.1184479 0.3288975 -0.0763877 -3.3909070 12 S -1.9399405 -0.0050399 -0.0513022 0.0600853 -1.8689430 -0.0567011 -0.1490731 -0.1754249 -3.1526093 13 S -1.8689430 -0.0600853 0.0567011 0.0050399 -1.9399405 -0.0513022 0.1754249 -0.1490731 -3.1526093 14 S -1.8689430 -0.0600853 -0.0567011 0.0050399 -1.9399405 0.0513022 -0.1754249 0.1490731 -3.1526093 15 S -1.9399405 -0.0050399 0.0513022 0.0600853 -1.8689430 0.0567011 0.1490731 0.1754249 -3.1526093 16 S -2.1577019 0.0236298 -0.1184479 0.1739533 -2.3246539 -0.2265692 -0.0763877 -0.3288975 -3.3909070 17 Rb 1.7341646 -0.0770365 0.0000000 0.0770365 1.7341646 -0.0000000 -0.0000000 -0.0000000 1.4681964 18 Rb 1.7341646 -0.0770365 0.0000000 0.0770365 1.7341646 -0.0000000 -0.0000000 -0.0000000 1.4681964 19 Rb 1.7394338 -0.0076012 0.0000000 0.0076012 1.7394338 -0.0000000 -0.0000000 -0.0000000 1.2299761 20 Rb 1.7394338 -0.0076012 0.0000000 0.0076012 1.7394338 -0.0000000 -0.0000000 -0.0000000 1.2299761 21 Ag 1.1845600 0.3654223 0.1223352 -0.0423464 0.5302369 -0.0249557 -0.0143453 -0.0519798 2.1237243 22 Ag 0.5302369 0.0423464 -0.0249557 -0.3654223 1.1845600 -0.1223352 -0.0519798 0.0143453 2.1237243 23 Ag 0.5302369 0.0423464 0.0249557 -0.3654223 1.1845600 0.1223352 0.0519798 -0.0143453 2.1237243 24 Ag 1.1845600 0.3654223 0.1223352 -0.0423464 0.5302369 -0.0249557 -0.0143453 -0.0519798 2.1237243 25 Ag 1.1845600 0.3654223 -0.1223352 -0.0423464 0.5302369 0.0249557 0.0143453 0.0519798 2.1237243 26 Ag 0.3317493 -0.1306444 -0.0185763 -0.3738252 1.2433821 -0.0529751 0.1288932 -0.0037966 2.0744687 27 Ag 0.3317493 -0.1306444 0.0185763 -0.3738252 1.2433821 0.0529751 -0.1288932 0.0037966 2.0744687 28 Ag 1.2433821 0.3738252 0.0529751 0.1306444 0.3317493 -0.0185763 0.0037966 0.1288932 2.0744687 29 Ag 1.2433821 0.3738252 -0.0529751 0.1306444 0.3317493 0.0185763 -0.0037966 -0.1288932 2.0744687 30 Ag 0.3317493 -0.1306444 -0.0185763 -0.3738252 1.2433821 -0.0529751 0.1288932 -0.0037966 2.0744687 31 Ag 0.3317493 -0.1306444 0.0185763 -0.3738252 1.2433821 0.0529751 -0.1288932 0.0037966 2.0744687 32 Ag 1.2433821 0.3738252 0.0529751 0.1306444 0.3317493 -0.0185763 0.0037966 0.1288932 2.0744687 33 Ag 0.5302369 0.0423464 0.0249557 -0.3654223 1.1845600 0.1223352 0.0519798 -0.0143453 2.1237243 34 Ag 0.5302369 0.0423464 -0.0249557 -0.3654223 1.1845600 -0.1223352 -0.0519798 0.0143453 2.1237243 35 Ag 1.1845600 0.3654223 -0.1223352 -0.0423464 0.5302369 0.0249557 0.0143453 0.0519798 2.1237243 36 Ag 1.3962114 0.2612192 0.1076906 0.4456175 1.0881228 0.1208913 -0.1892343 0.2991733 1.3925189 37 Ag 1.0881228 -0.4456175 -0.1208913 -0.2612192 1.3962114 0.1076906 -0.2991733 -0.1892343 1.3925189 38 Ag 1.0881228 -0.4456175 0.1208913 -0.2612192 1.3962114 -0.1076906 0.2991733 0.1892343 1.3925189 39 Ag 1.3962114 0.2612192 -0.1076906 0.4456175 1.0881228 -0.1208913 0.1892343 -0.2991733 1.3925189 40 Ag 1.3962114 0.2612192 0.1076906 0.4456175 1.0881228 0.1208913 -0.1892343 0.2991733 1.3925189 41 Ag 1.0881228 -0.4456175 -0.1208913 -0.2612192 1.3962114 0.1076906 -0.2991733 -0.1892343 1.3925189 42 Ag 1.0881228 -0.4456175 0.1208913 -0.2612192 1.3962114 -0.1076906 0.2991733 0.1892343 1.3925189 43 Ag 1.3962114 0.2612192 -0.1076906 0.4456175 1.0881228 -0.1208913 0.1892343 -0.2991733 1.3925189 44 Ag 0.4934710 -0.5293968 -0.0999119 -0.1118297 1.0668841 -0.2440350 -0.3923317 -0.7351206 0.5565225 45 Ag 1.0668841 0.1118297 0.2440350 0.5293968 0.4934710 -0.0999119 0.7351206 -0.3923317 0.5565225 46 Ag 1.0668841 0.1118297 -0.2440350 0.5293968 0.4934710 0.0999119 -0.7351206 0.3923317 0.5565225 47 Ag 0.4934710 -0.5293968 0.0999119 -0.1118297 1.0668841 0.2440350 0.3923317 0.7351206 0.5565225 48 Ag 1.2433821 0.3738252 -0.0529751 0.1306444 0.3317493 0.0185763 -0.0037966 -0.1288932 2.0744687 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zyy) -0.00000000 (zyy) -0.00000000 (zyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 6 ] 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: 0.42, Number of G-points: 323, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 28 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 0.549 ( 0.000 0.000 -0.000) 0.000 0.549 ( 0.000 0.000 0.000) 0.000 0.609 ( -0.000 0.000 0.000) 0.000 0.703 ( -0.000 0.000 0.000) 0.000 0.902 ( 0.000 0.000 -0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 0.981 ( -0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 -0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 -0.000) 0.000 1.276 ( 0.000 0.000 -0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.323 ( -0.000 0.000 0.000) 0.000 1.331 ( -0.000 0.000 0.000) 0.000 1.336 ( -0.000 0.000 -0.000) 0.000 1.336 ( 0.000 0.000 -0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.366 ( -0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 -0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 -0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.604 ( -0.000 -0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 1.715 ( -0.000 0.000 -0.000) 0.000 1.715 ( 0.000 0.000 -0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.762 ( -0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 -0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 -0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 2.017 ( -0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 -0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 -0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 -0.000 -0.000) 0.000 2.189 ( -0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 -0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 -0.000 -0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.308 ( -0.000 0.000 0.000) 0.000 2.315 ( -0.000 0.000 0.000) 0.000 2.315 ( -0.000 0.000 -0.000) 0.000 2.402 ( -0.000 0.000 0.000) 0.000 2.402 ( 0.000 -0.000 -0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 -0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 -0.000) 0.000 2.541 ( 0.000 -0.000 -0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 -0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 -0.000) 0.000 2.752 ( -0.000 -0.000 0.000) 0.000 2.814 ( 0.000 -0.000 0.000) 0.000 2.815 ( 0.000 0.000 -0.000) 0.000 2.815 ( 0.000 -0.000 0.000) 0.000 2.847 ( -0.000 0.000 -0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 -0.000) 0.000 2.930 ( -0.000 0.000 0.000) 0.000 2.977 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 -0.000) 0.000 3.099 ( 0.000 -0.000 -0.000) 0.000 3.407 ( 0.000 -0.000 0.000) 0.000 3.419 ( -0.000 0.000 -0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 -0.000) 0.000 3.453 ( 0.000 0.000 -0.000) 0.000 3.602 ( -0.000 -0.000 0.000) 0.000 3.602 ( 0.000 0.000 -0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 4.365 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 -0.000 0.000) 0.000 5.186 ( -0.000 0.000 0.000) 0.000 5.186 ( -0.000 0.000 0.000) 0.000 5.346 ( 0.000 -0.000 0.000) 0.000 5.607 ( 0.000 -0.000 0.000) 0.000 5.607 ( 0.000 0.000 0.000) 0.000 5.704 ( -0.000 0.000 -0.000) 0.000 5.733 ( 0.000 -0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 5.805 ( 0.000 0.000 0.000) 0.000 5.805 ( -0.000 0.000 -0.000) 0.000 5.920 ( 0.000 0.000 -0.000) 0.000 5.941 ( 0.000 0.000 -0.000) 0.000 6.045 ( 0.000 0.000 0.000) 0.000 6.390 ( 0.000 0.000 -0.000) 0.000 6.612 ( 0.000 0.000 -0.000) 0.000 6.706 ( 0.000 -0.000 0.000) 0.000 6.706 ( 0.000 0.000 0.000) 0.000 6.794 ( 0.000 0.000 -0.000) 0.000 6.794 ( -0.000 0.000 -0.000) 0.000 6.935 ( 0.000 0.000 0.000) 0.000 7.054 ( -0.000 0.000 -0.000) 0.000 7.063 ( 0.000 0.000 -0.000) 0.000 7.157 ( 0.000 0.000 -0.000) 0.000 7.193 ( 0.000 -0.000 -0.000) 0.000 7.266 ( 0.000 0.000 0.000) 0.000 7.266 ( 0.000 0.000 0.000) 0.000 7.296 ( -0.000 0.000 -0.000) 0.000 7.296 ( -0.000 0.000 0.000) 0.000 7.303 ( -0.000 0.000 -0.000) 0.000 7.361 ( 0.000 0.000 0.000) 0.000 7.525 ( 0.000 -0.000 0.000) 0.000 7.833 ( -0.000 0.000 -0.000) 0.000 7.862 ( 0.000 0.000 0.000) 0.000 7.862 ( 0.000 0.000 0.000) 0.000 7.864 ( -0.000 0.000 -0.000) 0.000 7.882 ( -0.000 -0.000 -0.000) 0.000 7.882 ( 0.000 0.000 0.000) 0.000 7.984 ( 0.000 -0.000 -0.000) 0.000 8.001 ( 0.000 0.000 0.000) 0.000 8.200 ( 0.000 -0.000 0.000) 0.000 8.200 ( 0.000 0.000 0.000) 0.000 8.500 ( 0.000 0.000 -0.000) 0.000 9.088 ( 0.000 0.000 0.000) 0.000 9.105 ( -0.000 0.000 -0.000) 0.000 9.105 ( 0.000 0.000 0.000) 0.000 9.143 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 12.361 -0.008 0.000) 12.361 0.296 ( 15.503 -7.703 0.000) 17.312 0.536 ( 17.102 2.096 0.000) 17.230 0.558 ( 7.382 1.901 0.000) 7.623 0.561 ( 2.738 -0.652 0.000) 2.815 0.606 ( -0.334 0.017 0.000) 0.335 0.721 ( 2.156 -0.002 0.000) 2.156 0.887 ( -1.847 1.498 0.000) 2.378 0.968 ( -1.617 -0.036 0.000) 1.618 1.000 ( 1.636 0.389 0.000) 1.682 1.063 ( -4.395 -1.447 0.000) 4.627 1.076 ( -2.279 1.901 0.000) 2.968 1.111 ( -3.606 -0.165 0.000) 3.609 1.147 ( 0.881 -1.677 0.000) 1.894 1.191 ( -1.582 1.042 0.000) 1.894 1.237 ( -3.111 0.733 0.000) 3.196 1.253 ( 0.369 -1.749 0.000) 1.788 1.289 ( -0.170 -1.594 0.000) 1.603 1.289 ( 2.063 1.236 0.000) 2.405 1.314 ( -1.723 2.914 0.000) 3.385 1.329 ( -0.246 -1.648 0.000) 1.666 1.330 ( 0.013 -1.022 0.000) 1.022 1.352 ( 1.582 1.239 0.000) 2.009 1.403 ( 0.923 0.083 0.000) 0.927 1.417 ( 2.002 -1.173 0.000) 2.320 1.420 ( 3.800 -0.022 0.000) 3.800 1.468 ( -1.634 0.640 0.000) 1.755 1.527 ( -0.612 -1.193 0.000) 1.341 1.544 ( -2.842 1.365 0.000) 3.153 1.568 ( 0.759 -0.779 0.000) 1.087 1.608 ( -3.906 0.993 0.000) 4.030 1.639 ( 2.494 0.638 0.000) 2.574 1.672 ( 1.813 -1.140 0.000) 2.142 1.675 ( -1.272 -1.876 0.000) 2.266 1.702 ( -2.296 2.124 0.000) 3.128 1.754 ( 1.084 -3.162 0.000) 3.342 1.776 ( -0.481 2.827 0.000) 2.868 1.805 ( -0.187 -2.021 0.000) 2.030 1.809 ( -0.876 -0.145 0.000) 0.888 1.812 ( 3.290 1.776 0.000) 3.739 1.906 ( 0.839 0.071 0.000) 0.842 1.921 ( 1.962 -0.216 0.000) 1.974 1.937 ( -0.647 -0.404 0.000) 0.763 1.958 ( 0.684 -0.127 0.000) 0.696 2.015 ( -4.493 0.830 0.000) 4.569 2.025 ( 0.440 0.414 0.000) 0.605 2.036 ( -1.259 0.423 0.000) 1.328 2.042 ( -3.390 -0.375 0.000) 3.411 2.054 ( 0.667 -0.634 0.000) 0.920 2.078 ( -1.007 0.641 0.000) 1.194 2.126 ( 1.859 0.399 0.000) 1.901 2.146 ( -3.285 0.568 0.000) 3.334 2.155 ( -1.351 -0.060 0.000) 1.352 2.213 ( -3.106 0.815 0.000) 3.211 2.227 ( -5.180 -0.096 0.000) 5.181 2.245 ( 0.215 -3.145 0.000) 3.152 2.261 ( -4.514 1.164 0.000) 4.661 2.279 ( 1.414 -0.779 0.000) 1.614 2.322 ( 0.151 -1.008 0.000) 1.019 2.344 ( 3.415 1.109 0.000) 3.590 2.358 ( -0.406 -2.062 0.000) 2.102 2.384 ( -2.141 0.384 0.000) 2.176 2.394 ( 4.174 0.735 0.000) 4.238 2.416 ( -1.044 0.087 0.000) 1.048 2.441 ( 2.526 0.114 0.000) 2.529 2.479 ( -0.238 1.096 0.000) 1.122 2.530 ( -0.509 2.689 0.000) 2.737 2.534 ( -1.692 -0.058 0.000) 1.693 2.566 ( 3.037 -2.803 0.000) 4.133 2.568 ( -0.622 -0.625 0.000) 0.881 2.594 ( 2.873 1.221 0.000) 3.122 2.598 ( -0.544 0.375 0.000) 0.661 2.672 ( 0.757 -0.830 0.000) 1.123 2.706 ( 0.801 0.919 0.000) 1.219 2.710 ( -2.702 -0.127 0.000) 2.705 2.793 ( -0.826 0.435 0.000) 0.933 2.798 ( -2.982 -2.153 0.000) 3.678 2.826 ( -2.642 3.952 0.000) 4.754 2.842 ( 2.542 0.083 0.000) 2.543 2.887 ( 4.314 -0.478 0.000) 4.340 2.905 ( 1.791 -3.133 0.000) 3.609 2.981 ( 0.760 0.698 0.000) 1.032 2.981 ( 2.307 0.897 0.000) 2.476 3.027 ( 1.477 -0.526 0.000) 1.568 3.060 ( -3.704 -1.300 0.000) 3.925 3.121 ( -1.506 1.421 0.000) 2.071 3.415 ( 0.201 0.259 0.000) 0.328 3.440 ( 2.473 0.239 0.000) 2.485 3.445 ( -0.503 -0.187 0.000) 0.537 3.452 ( -0.039 0.190 0.000) 0.194 3.469 ( 0.117 -0.335 0.000) 0.355 3.594 ( -0.928 0.042 0.000) 0.929 3.607 ( 0.527 -0.058 0.000) 0.530 3.615 ( 0.741 -0.023 0.000) 0.741 3.646 ( -0.429 0.003 0.000) 0.429 3.669 ( -0.901 0.042 0.000) 0.902 4.382 ( 1.760 -0.044 0.000) 1.761 4.549 ( -2.660 0.065 0.000) 2.661 5.217 ( 2.505 -2.687 0.000) 3.673 5.238 ( 4.883 2.537 0.000) 5.503 5.368 ( 2.366 -0.027 0.000) 2.366 5.529 ( -6.846 -0.234 0.000) 6.850 5.568 ( -4.054 1.340 0.000) 4.270 5.622 ( -4.993 -1.702 0.000) 5.275 5.734 ( 0.244 1.356 0.000) 1.378 5.790 ( -1.372 -1.259 0.000) 1.862 5.812 ( 4.303 -0.635 0.000) 4.350 5.950 ( 2.130 -0.052 0.000) 2.131 5.950 ( 0.462 -0.081 0.000) 0.469 6.015 ( -1.519 1.023 0.000) 1.832 6.095 ( 5.020 0.030 0.000) 5.020 6.369 ( -2.218 -0.017 0.000) 2.218 6.628 ( 1.567 -0.036 0.000) 1.567 6.701 ( -0.580 1.154 0.000) 1.292 6.723 ( 1.671 -1.570 0.000) 2.293 6.797 ( 0.273 2.700 0.000) 2.713 6.944 ( 0.935 0.489 0.000) 1.055 7.036 ( -2.288 0.336 0.000) 2.312 7.068 ( -3.470 -6.906 0.000) 7.729 7.085 ( 2.670 -0.819 0.000) 2.792 7.143 ( -3.851 1.674 0.000) 4.199 7.193 ( 0.946 1.372 0.000) 1.667 7.247 ( -1.269 -0.391 0.000) 1.328 7.261 ( -1.750 0.514 0.000) 1.824 7.300 ( -0.278 -1.123 0.000) 1.157 7.314 ( -1.407 1.356 0.000) 1.954 7.378 ( 5.241 -0.165 0.000) 5.244 7.413 ( 3.231 1.433 0.000) 3.535 7.552 ( 2.382 0.069 0.000) 2.383 7.753 ( -5.826 -0.917 0.000) 5.898 7.834 ( -0.518 2.786 0.000) 2.834 7.867 ( -1.524 0.916 0.000) 1.778 7.878 ( 0.304 -2.812 0.000) 2.829 7.884 ( -1.751 -0.977 0.000) 2.005 7.927 ( 3.064 1.005 0.000) 3.225 8.004 ( 0.751 0.494 0.000) 0.899 8.017 ( 2.267 -0.661 0.000) 2.361 8.183 ( -1.819 -0.121 0.000) 1.823 8.236 ( 3.616 0.055 0.000) 3.616 8.476 ( -2.513 -0.005 0.000) 2.513 9.094 ( 0.539 0.085 0.000) 0.545 9.106 ( 0.063 -0.454 0.000) 0.459 9.146 ( 0.281 -0.109 0.000) 0.302 9.175 ( -0.303 0.622 0.000) 0.692 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 6.780 -0.323 0.000) 6.788 0.517 ( -2.616 0.922 0.000) 2.774 0.561 ( 9.441 -4.453 0.000) 10.438 0.583 ( 5.066 -3.763 0.000) 6.310 0.595 ( -0.896 0.232 0.000) 0.926 0.770 ( -3.660 4.148 0.000) 5.531 0.815 ( 0.350 1.932 0.000) 1.964 0.910 ( -3.313 -0.064 0.000) 3.314 0.955 ( 9.810 -2.653 0.000) 10.162 1.014 ( -0.475 -2.773 0.000) 2.814 1.031 ( -2.573 1.408 0.000) 2.934 1.033 ( -2.186 3.378 0.000) 4.024 1.073 ( 7.664 3.536 0.000) 8.441 1.149 ( 0.068 -0.925 0.000) 0.927 1.199 ( 0.648 -1.111 0.000) 1.286 1.203 ( -1.173 1.173 0.000) 1.659 1.250 ( -0.294 -1.938 0.000) 1.960 1.265 ( -2.080 1.390 0.000) 2.501 1.305 ( 1.755 -0.340 0.000) 1.788 1.309 ( 0.488 -0.615 0.000) 0.785 1.325 ( -0.824 0.938 0.000) 1.249 1.330 ( 0.183 -2.351 0.000) 2.358 1.378 ( 0.493 -0.348 0.000) 0.604 1.398 ( -2.981 1.603 0.000) 3.384 1.415 ( 0.511 2.156 0.000) 2.216 1.433 ( -1.294 -2.525 0.000) 2.837 1.481 ( 1.749 1.688 0.000) 2.431 1.506 ( -1.570 0.094 0.000) 1.573 1.540 ( 1.930 -1.411 0.000) 2.391 1.569 ( -0.052 0.502 0.000) 0.505 1.581 ( 0.370 -1.831 0.000) 1.868 1.625 ( -5.524 0.150 0.000) 5.526 1.666 ( -0.027 -1.930 0.000) 1.931 1.668 ( -0.131 3.785 0.000) 3.787 1.713 ( 3.324 -1.369 0.000) 3.595 1.765 ( -0.318 0.588 0.000) 0.668 1.773 ( 0.015 2.886 0.000) 2.886 1.776 ( -2.243 -3.621 0.000) 4.260 1.824 ( 2.473 -1.888 0.000) 3.111 1.855 ( 0.805 2.070 0.000) 2.221 1.913 ( -1.366 -1.191 0.000) 1.812 1.924 ( 0.002 0.110 0.000) 0.110 1.935 ( -0.679 1.128 0.000) 1.317 1.956 ( -0.293 -1.297 0.000) 1.330 1.977 ( -2.382 0.009 0.000) 2.382 1.982 ( 1.498 -0.886 0.000) 1.740 1.990 ( -4.385 1.446 0.000) 4.618 2.005 ( -1.163 0.573 0.000) 1.296 2.073 ( 0.630 0.653 0.000) 0.907 2.080 ( 2.164 -0.160 0.000) 2.170 2.111 ( -1.050 1.589 0.000) 1.905 2.124 ( -2.693 -0.142 0.000) 2.696 2.124 ( -1.228 -1.763 0.000) 2.149 2.135 ( -2.126 -0.360 0.000) 2.156 2.190 ( 0.943 1.763 0.000) 1.999 2.209 ( -1.599 0.308 0.000) 1.629 2.253 ( 1.301 0.064 0.000) 1.302 2.303 ( -3.108 -3.260 0.000) 4.504 2.303 ( 1.413 -2.124 0.000) 2.551 2.328 ( -1.402 2.327 0.000) 2.716 2.396 ( 2.526 -2.381 0.000) 3.471 2.397 ( 1.597 0.136 0.000) 1.603 2.419 ( 1.220 1.899 0.000) 2.257 2.445 ( 2.147 0.200 0.000) 2.157 2.475 ( -0.475 0.072 0.000) 0.480 2.482 ( -3.462 0.372 0.000) 3.482 2.514 ( -0.565 1.953 0.000) 2.033 2.515 ( 3.077 0.488 0.000) 3.116 2.542 ( -0.883 -1.469 0.000) 1.714 2.582 ( -1.484 1.686 0.000) 2.246 2.612 ( 1.911 -0.063 0.000) 1.912 2.644 ( 0.980 -0.873 0.000) 1.312 2.666 ( -0.442 -0.391 0.000) 0.590 2.699 ( -1.616 1.022 0.000) 1.912 2.713 ( 2.965 -2.805 0.000) 4.082 2.765 ( -1.547 -0.604 0.000) 1.661 2.778 ( -0.973 1.456 0.000) 1.751 2.778 ( -1.399 1.979 0.000) 2.424 2.900 ( 3.485 0.902 0.000) 3.600 2.934 ( 1.101 -2.609 0.000) 2.831 2.950 ( 1.493 0.047 0.000) 1.494 2.981 ( -4.083 -1.943 0.000) 4.522 2.982 ( 1.021 0.402 0.000) 1.097 3.010 ( -0.498 1.595 0.000) 1.671 3.062 ( 1.847 -1.386 0.000) 2.309 3.091 ( -1.503 1.855 0.000) 2.387 3.421 ( 0.479 0.456 0.000) 0.661 3.433 ( -0.745 -0.396 0.000) 0.844 3.453 ( 0.168 0.354 0.000) 0.392 3.457 ( -0.208 -0.199 0.000) 0.288 3.507 ( 3.348 -0.193 0.000) 3.353 3.563 ( -2.437 0.056 0.000) 2.438 3.620 ( 0.797 -0.061 0.000) 0.799 3.631 ( 0.974 -0.140 0.000) 0.984 3.635 ( -0.728 0.053 0.000) 0.730 3.650 ( -1.058 0.150 0.000) 1.069 4.427 ( 3.043 -0.212 0.000) 3.051 4.489 ( -3.481 0.256 0.000) 3.491 5.286 ( 4.907 -1.913 0.000) 5.267 5.350 ( 6.687 1.168 0.000) 6.789 5.397 ( -6.866 0.895 0.000) 6.924 5.432 ( 4.408 0.668 0.000) 4.458 5.471 ( -6.080 0.756 0.000) 6.127 5.525 ( -5.385 -2.082 0.000) 5.774 5.744 ( 0.793 2.133 0.000) 2.276 5.763 ( -1.318 -2.054 0.000) 2.441 5.881 ( 3.299 -0.870 0.000) 3.412 5.935 ( -2.254 0.392 0.000) 2.288 5.981 ( 1.215 -0.413 0.000) 1.283 5.995 ( -0.513 1.019 0.000) 1.141 6.205 ( 6.124 0.107 0.000) 6.125 6.306 ( -4.570 -0.085 0.000) 4.571 6.661 ( 1.693 -0.328 0.000) 1.725 6.686 ( -1.035 0.957 0.000) 1.410 6.763 ( 2.387 -3.216 0.000) 4.005 6.796 ( -0.817 4.307 0.000) 4.384 6.964 ( 1.185 1.754 0.000) 2.117 6.994 ( -2.019 -0.910 0.000) 2.215 7.029 ( -0.197 -8.326 0.000) 8.328 7.061 ( -3.312 4.706 0.000) 5.755 7.151 ( 2.557 0.642 0.000) 2.636 7.181 ( -1.256 -0.941 0.000) 1.569 7.241 ( 0.016 -0.290 0.000) 0.290 7.245 ( 0.459 0.774 0.000) 0.900 7.284 ( -1.147 -0.196 0.000) 1.163 7.285 ( -1.630 0.333 0.000) 1.663 7.469 ( 3.795 -1.898 0.000) 4.243 7.478 ( 2.969 2.967 0.000) 4.197 7.587 ( 1.260 0.075 0.000) 1.262 7.645 ( -5.265 -0.691 0.000) 5.310 7.837 ( 0.703 2.079 0.000) 2.194 7.846 ( -0.137 0.083 0.000) 0.160 7.858 ( -1.115 -0.863 0.000) 1.410 7.865 ( -1.323 -1.263 0.000) 1.829 7.975 ( 2.121 0.243 0.000) 2.135 8.003 ( -0.771 0.160 0.000) 0.788 8.074 ( 3.408 -0.115 0.000) 3.410 8.136 ( -3.105 -0.144 0.000) 3.108 8.320 ( 5.059 0.000 0.000) 5.059 8.410 ( -4.422 0.006 0.000) 4.422 9.103 ( 0.369 0.472 0.000) 0.600 9.107 ( -0.040 -0.683 0.000) 0.684 9.154 ( 0.614 -0.596 0.000) 0.856 9.166 ( -0.592 0.893 0.000) 1.072 ======================= Grid point 6 (4/28) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 6.499 6.593 0.000) 9.257 0.410 ( 5.305 15.509 0.000) 16.392 0.526 ( -1.405 -1.777 0.000) 2.266 0.583 ( 0.929 1.747 0.000) 1.978 0.606 ( -0.003 -0.085 0.000) 0.085 0.743 ( 2.641 2.634 0.000) 3.730 0.747 ( 18.163 15.291 0.000) 23.743 0.880 ( 1.755 -3.777 0.000) 4.165 0.973 ( -0.133 -0.018 0.000) 0.134 1.000 ( 2.409 0.593 0.000) 2.481 1.010 ( -4.650 -2.594 0.000) 5.324 1.085 ( 0.301 -3.347 0.000) 3.360 1.087 ( -2.887 -2.717 0.000) 3.964 1.136 ( -2.593 3.175 0.000) 4.099 1.179 ( 0.615 -1.078 0.000) 1.241 1.236 ( 0.709 -2.679 0.000) 2.771 1.256 ( -2.474 0.338 0.000) 2.497 1.262 ( -0.400 1.718 0.000) 1.764 1.310 ( 0.829 -0.722 0.000) 1.099 1.310 ( -0.080 0.561 0.000) 0.567 1.326 ( 1.296 0.738 0.000) 1.492 1.341 ( 0.086 0.066 0.000) 0.109 1.404 ( -0.296 0.327 0.000) 0.441 1.406 ( -2.017 -1.961 0.000) 2.813 1.412 ( 4.476 2.956 0.000) 5.364 1.416 ( 1.140 1.212 0.000) 1.664 1.480 ( -2.091 -0.916 0.000) 2.283 1.503 ( -1.301 -0.579 0.000) 1.424 1.534 ( 1.564 0.639 0.000) 1.690 1.575 ( -0.439 1.266 0.000) 1.340 1.576 ( -1.871 -3.178 0.000) 3.688 1.619 ( 0.372 -0.071 0.000) 0.379 1.659 ( -1.939 -0.890 0.000) 2.134 1.700 ( 0.612 -1.728 0.000) 1.833 1.724 ( -1.272 -0.006 0.000) 1.272 1.736 ( -4.497 1.029 0.000) 4.614 1.742 ( 3.280 -0.442 0.000) 3.310 1.807 ( 0.221 0.104 0.000) 0.244 1.836 ( 0.913 2.207 0.000) 2.388 1.841 ( 2.698 1.261 0.000) 2.979 1.911 ( -0.006 0.428 0.000) 0.428 1.923 ( 0.693 0.078 0.000) 0.697 1.949 ( -0.176 -0.368 0.000) 0.408 1.957 ( -0.185 1.600 0.000) 1.611 1.972 ( -1.899 -2.565 0.000) 3.191 2.016 ( -2.921 -2.503 0.000) 3.847 2.023 ( -0.080 -0.814 0.000) 0.818 2.032 ( -0.170 -1.199 0.000) 1.211 2.053 ( -0.454 0.246 0.000) 0.516 2.084 ( -0.294 -1.912 0.000) 1.934 2.110 ( -1.918 -3.610 0.000) 4.088 2.114 ( -0.649 0.428 0.000) 0.777 2.172 ( -0.669 -0.378 0.000) 0.768 2.183 ( -0.012 -2.648 0.000) 2.648 2.212 ( -5.674 -3.725 0.000) 6.788 2.243 ( 1.334 -2.719 0.000) 3.029 2.253 ( -1.522 3.153 0.000) 3.501 2.281 ( -4.039 -0.196 0.000) 4.044 2.311 ( -0.218 1.024 0.000) 1.047 2.318 ( -1.027 -1.328 0.000) 1.679 2.341 ( 2.695 2.365 0.000) 3.586 2.387 ( -0.617 0.730 0.000) 0.956 2.412 ( 1.949 0.093 0.000) 1.951 2.454 ( -0.934 1.550 0.000) 1.810 2.468 ( 2.687 2.088 0.000) 3.403 2.484 ( -0.408 -1.623 0.000) 1.673 2.491 ( 3.398 -2.656 0.000) 4.313 2.542 ( -0.156 -1.931 0.000) 1.937 2.557 ( -1.116 -0.227 0.000) 1.139 2.561 ( -2.267 2.170 0.000) 3.138 2.587 ( 0.995 -0.729 0.000) 1.234 2.626 ( 2.433 1.531 0.000) 2.875 2.673 ( -0.999 1.884 0.000) 2.133 2.697 ( 0.738 -0.951 0.000) 1.204 2.731 ( 0.463 0.414 0.000) 0.621 2.752 ( -3.669 -2.767 0.000) 4.596 2.790 ( 0.421 -0.401 0.000) 0.582 2.830 ( 0.665 0.751 0.000) 1.003 2.843 ( 2.491 -2.295 0.000) 3.387 2.906 ( -2.190 3.542 0.000) 4.164 2.928 ( 2.333 3.041 0.000) 3.833 2.988 ( 1.336 -0.523 0.000) 1.435 3.006 ( 1.834 0.973 0.000) 2.076 3.028 ( -3.603 -1.953 0.000) 4.098 3.035 ( 0.260 1.969 0.000) 1.986 3.110 ( 0.264 -2.201 0.000) 2.217 3.416 ( 0.411 -0.254 0.000) 0.483 3.442 ( -0.692 -0.096 0.000) 0.699 3.450 ( 0.239 -0.359 0.000) 0.431 3.459 ( 1.884 1.499 0.000) 2.408 3.467 ( -0.227 0.656 0.000) 0.694 3.590 ( -0.641 -0.729 0.000) 0.971 3.609 ( 0.282 0.413 0.000) 0.500 3.619 ( 0.370 0.441 0.000) 0.575 3.642 ( -0.342 -0.354 0.000) 0.493 3.660 ( -0.839 -0.973 0.000) 1.285 4.400 ( 1.792 1.942 0.000) 2.643 4.537 ( -1.241 -1.469 0.000) 1.923 5.182 ( -0.792 0.321 0.000) 0.854 5.325 ( 6.013 5.390 0.000) 8.075 5.387 ( 2.157 1.969 0.000) 2.921 5.441 ( -6.627 -6.992 0.000) 9.633 5.561 ( -1.979 -3.108 0.000) 3.684 5.612 ( -2.753 -0.036 0.000) 2.754 5.707 ( -0.213 -2.547 0.000) 2.556 5.752 ( -3.414 -1.412 0.000) 3.694 5.860 ( 3.109 3.745 0.000) 4.867 5.957 ( 0.357 0.560 0.000) 0.664 5.962 ( 1.084 1.303 0.000) 1.695 6.017 ( 0.223 -1.351 0.000) 1.370 6.129 ( 3.558 3.468 0.000) 4.969 6.351 ( -2.052 -1.995 0.000) 2.862 6.641 ( 1.199 1.344 0.000) 1.801 6.692 ( 0.127 -1.224 0.000) 1.230 6.740 ( 0.051 2.791 0.000) 2.791 6.782 ( 1.866 -2.633 0.000) 3.227 6.925 ( -1.357 -0.382 0.000) 1.410 7.007 ( -2.931 -3.106 0.000) 4.270 7.092 ( -3.918 3.690 0.000) 5.382 7.105 ( 1.905 1.521 0.000) 2.438 7.119 ( -0.065 -2.170 0.000) 2.171 7.200 ( -1.085 0.806 0.000) 1.352 7.238 ( 0.882 -0.737 0.000) 1.150 7.263 ( -0.004 -1.143 0.000) 1.143 7.315 ( 0.040 0.878 0.000) 0.879 7.320 ( 0.355 -0.596 0.000) 0.694 7.401 ( 2.400 4.013 0.000) 4.676 7.430 ( 4.147 0.380 0.000) 4.164 7.572 ( 1.829 1.602 0.000) 2.432 7.728 ( -4.480 -2.222 0.000) 5.001 7.799 ( 0.010 -3.558 0.000) 3.558 7.835 ( -2.174 -2.651 0.000) 3.429 7.859 ( -2.249 -1.220 0.000) 2.559 7.864 ( -1.638 -0.059 0.000) 1.640 7.973 ( 3.235 2.771 0.000) 4.259 8.026 ( 2.125 0.895 0.000) 2.306 8.041 ( 1.403 2.745 0.000) 3.083 8.197 ( -0.310 0.048 0.000) 0.314 8.235 ( 1.532 1.336 0.000) 2.033 8.451 ( -2.552 -2.552 0.000) 3.609 9.101 ( 0.800 0.470 0.000) 0.927 9.112 ( -0.140 0.786 0.000) 0.799 9.147 ( -0.024 0.385 0.000) 0.386 9.172 ( 0.313 -0.901 0.000) 0.953 ======================= Grid point 7 (5/28) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 3.868 0.356 0.000) 3.885 0.497 ( -1.650 -1.782 0.000) 2.429 0.557 ( 8.714 5.880 0.000) 10.512 0.597 ( 1.299 2.913 0.000) 3.189 0.605 ( -0.166 0.671 0.000) 0.691 0.823 ( 5.498 2.335 0.000) 5.974 0.897 ( -7.656 2.419 0.000) 8.029 0.916 ( -0.723 0.699 0.000) 1.006 0.940 ( -0.915 0.420 0.000) 1.007 0.948 ( 3.974 -1.846 0.000) 4.382 1.038 ( -1.230 -0.800 0.000) 1.468 1.073 ( -2.756 0.434 0.000) 2.790 1.103 ( 2.217 -3.213 0.000) 3.904 1.163 ( 6.539 4.592 0.000) 7.990 1.210 ( 2.023 0.769 0.000) 2.164 1.228 ( -0.876 0.876 0.000) 1.239 1.253 ( -1.141 2.428 0.000) 2.683 1.278 ( 5.195 0.990 0.000) 5.289 1.283 ( -1.801 -0.687 0.000) 1.927 1.316 ( 1.253 -1.236 0.000) 1.760 1.328 ( -1.497 1.461 0.000) 2.092 1.333 ( -1.808 2.018 0.000) 2.710 1.375 ( -0.268 -0.989 0.000) 1.024 1.385 ( -0.880 1.331 0.000) 1.596 1.444 ( -1.827 0.104 0.000) 1.830 1.444 ( 1.875 0.124 0.000) 1.879 1.472 ( -1.721 -1.690 0.000) 2.412 1.514 ( 4.920 1.866 0.000) 5.262 1.546 ( 0.866 1.181 0.000) 1.465 1.550 ( -0.955 -1.595 0.000) 1.859 1.558 ( -0.343 -0.208 0.000) 0.401 1.606 ( -4.993 -1.776 0.000) 5.300 1.658 ( -2.179 0.582 0.000) 2.255 1.672 ( 2.951 -1.032 0.000) 3.126 1.696 ( -1.506 -2.997 0.000) 3.354 1.700 ( -0.590 -2.438 0.000) 2.508 1.800 ( -0.278 1.553 0.000) 1.578 1.820 ( 4.463 2.672 0.000) 5.201 1.845 ( 0.719 2.840 0.000) 2.929 1.867 ( -0.382 -0.249 0.000) 0.456 1.895 ( -1.719 -1.908 0.000) 2.568 1.921 ( -1.478 -0.987 0.000) 1.777 1.929 ( -1.556 -2.833 0.000) 3.232 1.939 ( -2.017 1.729 0.000) 2.657 1.956 ( 1.542 -1.264 0.000) 1.994 1.982 ( -0.166 0.782 0.000) 0.800 1.997 ( -2.940 -1.173 0.000) 3.165 2.011 ( -0.876 0.240 0.000) 0.908 2.073 ( -0.589 -1.882 0.000) 1.972 2.073 ( 1.880 -0.414 0.000) 1.925 2.091 ( -1.486 -3.088 0.000) 3.427 2.094 ( -0.908 0.975 0.000) 1.333 2.127 ( -0.291 0.177 0.000) 0.341 2.130 ( -2.147 -0.860 0.000) 2.313 2.205 ( -3.849 -1.347 0.000) 4.078 2.215 ( 1.550 -2.613 0.000) 3.038 2.243 ( 0.555 2.926 0.000) 2.979 2.263 ( 0.628 -1.081 0.000) 1.250 2.314 ( 1.047 1.735 0.000) 2.027 2.333 ( 0.541 -1.733 0.000) 1.816 2.374 ( 0.596 -1.407 0.000) 1.528 2.377 ( 0.830 1.102 0.000) 1.380 2.442 ( 0.898 -0.547 0.000) 1.052 2.442 ( -0.090 0.997 0.000) 1.001 2.473 ( -0.030 -0.465 0.000) 0.466 2.488 ( -2.004 0.168 0.000) 2.011 2.520 ( -1.921 -0.549 0.000) 1.998 2.526 ( 0.692 -0.038 0.000) 0.693 2.534 ( -0.686 -0.632 0.000) 0.933 2.558 ( 0.969 -2.360 0.000) 2.551 2.637 ( 3.482 2.208 0.000) 4.123 2.643 ( -0.991 -0.387 0.000) 1.064 2.668 ( 2.091 -1.052 0.000) 2.341 2.695 ( -1.959 -1.211 0.000) 2.303 2.709 ( -2.330 3.869 0.000) 4.517 2.715 ( 0.281 -2.555 0.000) 2.571 2.803 ( 0.724 1.432 0.000) 1.605 2.852 ( -2.634 2.611 0.000) 3.709 2.876 ( 3.464 -2.115 0.000) 4.059 2.894 ( 1.914 -0.468 0.000) 1.970 2.941 ( -3.706 -1.928 0.000) 4.178 2.964 ( 1.674 0.831 0.000) 1.869 3.015 ( 1.000 1.416 0.000) 1.734 3.038 ( -0.176 1.143 0.000) 1.157 3.041 ( 0.625 0.387 0.000) 0.735 3.103 ( -0.898 -0.636 0.000) 1.100 3.427 ( -0.175 -0.122 0.000) 0.213 3.427 ( -0.015 -0.103 0.000) 0.104 3.453 ( -0.679 -0.144 0.000) 0.694 3.456 ( 0.359 -0.055 0.000) 0.363 3.511 ( 3.003 0.729 0.000) 3.090 3.564 ( -2.173 -0.100 0.000) 2.175 3.619 ( 0.676 0.003 0.000) 0.676 3.627 ( 0.404 -0.245 0.000) 0.473 3.634 ( -0.449 -0.156 0.000) 0.475 3.644 ( -0.788 -0.744 0.000) 1.084 4.443 ( 2.769 1.847 0.000) 3.328 4.502 ( -2.525 0.805 0.000) 2.650 5.207 ( 3.561 -3.721 0.000) 5.150 5.318 ( -6.129 -6.245 0.000) 8.750 5.419 ( 3.984 3.295 0.000) 5.170 5.465 ( 5.937 3.092 0.000) 6.694 5.501 ( -3.740 -0.649 0.000) 3.796 5.538 ( -5.041 3.695 0.000) 6.250 5.700 ( -2.007 -3.285 0.000) 3.849 5.716 ( 0.845 -4.024 0.000) 4.111 5.912 ( 2.539 2.974 0.000) 3.911 5.953 ( -1.052 1.019 0.000) 1.465 5.981 ( 0.744 0.433 0.000) 0.861 6.010 ( -0.737 0.160 0.000) 0.755 6.212 ( 4.892 0.712 0.000) 4.944 6.294 ( -3.975 -1.150 0.000) 4.138 6.663 ( 0.973 0.546 0.000) 1.116 6.692 ( -0.591 -0.919 0.000) 1.092 6.737 ( 0.281 1.429 0.000) 1.456 6.844 ( 4.004 -2.294 0.000) 4.615 6.880 ( -3.211 -2.637 0.000) 4.156 6.951 ( -2.473 -3.274 0.000) 4.103 7.045 ( -0.793 5.262 0.000) 5.321 7.118 ( -0.071 1.342 0.000) 1.344 7.160 ( 3.201 0.076 0.000) 3.202 7.176 ( -0.598 0.263 0.000) 0.653 7.258 ( -0.263 0.409 0.000) 0.486 7.260 ( 1.190 0.648 0.000) 1.355 7.292 ( -2.456 0.153 0.000) 2.461 7.309 ( -0.528 2.659 0.000) 2.711 7.448 ( 1.879 1.064 0.000) 2.159 7.524 ( 4.316 1.657 0.000) 4.623 7.596 ( 0.427 0.790 0.000) 0.898 7.636 ( -4.271 -0.321 0.000) 4.283 7.789 ( -1.968 -4.415 0.000) 4.834 7.801 ( -0.043 -4.455 0.000) 4.455 7.835 ( -0.319 -1.524 0.000) 1.557 7.844 ( -0.544 -1.093 0.000) 1.220 8.018 ( 1.609 2.952 0.000) 3.362 8.038 ( -0.461 2.498 0.000) 2.541 8.094 ( 3.635 2.182 0.000) 4.239 8.157 ( -3.047 2.296 0.000) 3.815 8.301 ( 4.593 -1.844 0.000) 4.949 8.387 ( -4.245 -2.445 0.000) 4.899 9.108 ( -0.135 0.740 0.000) 0.752 9.120 ( 1.104 0.994 0.000) 1.485 9.144 ( -0.258 -0.252 0.000) 0.361 9.173 ( -0.340 -0.310 0.000) 0.460 ======================= Grid point 8 (6/28) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( -4.463 0.315 0.000) 4.474 0.487 ( 2.270 -1.630 0.000) 2.794 0.593 ( -1.663 1.201 0.000) 2.051 0.601 ( 0.496 0.771 0.000) 0.916 0.704 ( -12.187 3.897 0.000) 12.795 0.745 ( 9.229 2.813 0.000) 9.649 0.823 ( -5.365 2.209 0.000) 5.802 0.920 ( 1.964 1.169 0.000) 2.286 0.974 ( 2.128 -2.395 0.000) 3.204 1.000 ( 2.617 -0.940 0.000) 2.780 1.027 ( -2.096 -2.531 0.000) 3.286 1.039 ( 1.122 0.045 0.000) 1.123 1.095 ( -12.582 11.997 0.000) 17.385 1.173 ( -1.061 1.917 0.000) 2.192 1.188 ( 4.113 -0.457 0.000) 4.139 1.198 ( -2.449 -2.084 0.000) 3.215 1.246 ( 0.828 -0.185 0.000) 0.848 1.292 ( -1.157 -0.688 0.000) 1.346 1.302 ( 0.426 -1.290 0.000) 1.359 1.310 ( 0.252 1.400 0.000) 1.422 1.314 ( 3.012 0.046 0.000) 3.013 1.342 ( -0.936 -0.114 0.000) 0.943 1.366 ( -0.451 -0.096 0.000) 0.461 1.406 ( -0.881 1.579 0.000) 1.808 1.433 ( -0.655 2.366 0.000) 2.455 1.451 ( 1.218 0.727 0.000) 1.418 1.475 ( 0.618 -0.463 0.000) 0.773 1.490 ( -1.341 -0.821 0.000) 1.572 1.554 ( -0.675 -0.707 0.000) 0.978 1.562 ( -0.969 0.668 0.000) 1.177 1.598 ( 1.926 -0.178 0.000) 1.934 1.614 ( 4.224 -0.658 0.000) 4.275 1.623 ( -1.672 -0.234 0.000) 1.688 1.672 ( 0.560 -2.979 0.000) 3.031 1.673 ( 0.553 -1.751 0.000) 1.836 1.734 ( 1.850 -2.174 0.000) 2.855 1.791 ( -1.807 2.608 0.000) 3.173 1.825 ( -2.363 -0.575 0.000) 2.432 1.856 ( 0.310 3.054 0.000) 3.070 1.863 ( -0.480 1.430 0.000) 1.509 1.889 ( 0.501 -1.325 0.000) 1.417 1.926 ( 1.605 -1.083 0.000) 1.936 1.931 ( -0.341 -0.371 0.000) 0.503 1.960 ( 0.166 -2.063 0.000) 2.070 1.960 ( 6.463 -1.310 0.000) 6.594 1.977 ( 0.150 1.373 0.000) 1.381 1.994 ( 1.693 -0.584 0.000) 1.791 1.995 ( -1.452 0.721 0.000) 1.621 2.052 ( -1.181 -2.192 0.000) 2.490 2.064 ( -0.231 -0.555 0.000) 0.601 2.080 ( -0.221 -0.818 0.000) 0.848 2.112 ( 1.526 -0.913 0.000) 1.778 2.132 ( 2.541 0.162 0.000) 2.546 2.152 ( 1.528 0.023 0.000) 1.529 2.157 ( -0.709 -1.805 0.000) 1.940 2.225 ( 0.272 1.403 0.000) 1.429 2.266 ( 1.344 -3.806 0.000) 4.036 2.272 ( 0.334 1.547 0.000) 1.582 2.322 ( -1.070 -0.836 0.000) 1.357 2.341 ( -3.223 -3.819 0.000) 4.997 2.359 ( 3.231 1.926 0.000) 3.762 2.398 ( 0.637 1.019 0.000) 1.202 2.425 ( -3.090 -1.215 0.000) 3.321 2.451 ( 0.822 1.800 0.000) 1.979 2.478 ( -0.603 0.716 0.000) 0.936 2.482 ( -0.861 -1.432 0.000) 1.671 2.490 ( 1.285 0.874 0.000) 1.554 2.515 ( -0.768 0.051 0.000) 0.770 2.542 ( 0.806 -1.276 0.000) 1.510 2.550 ( 0.465 -1.218 0.000) 1.304 2.634 ( -2.744 1.265 0.000) 3.021 2.658 ( -1.957 -0.146 0.000) 1.962 2.679 ( 0.711 0.446 0.000) 0.839 2.692 ( 1.929 -0.263 0.000) 1.947 2.705 ( 2.111 -2.731 0.000) 3.452 2.718 ( -0.152 0.458 0.000) 0.483 2.805 ( -1.917 3.007 0.000) 3.566 2.816 ( 0.803 2.385 0.000) 2.516 2.869 ( -2.897 -1.597 0.000) 3.308 2.931 ( 1.538 -2.585 0.000) 3.008 2.942 ( 1.641 -0.104 0.000) 1.644 2.990 ( 1.182 -1.836 0.000) 2.184 3.006 ( -2.602 1.765 0.000) 3.145 3.021 ( -0.111 2.482 0.000) 2.484 3.065 ( 2.047 0.108 0.000) 2.050 3.077 ( -2.006 0.184 0.000) 2.014 3.415 ( -0.286 -0.020 0.000) 0.287 3.440 ( 0.647 -0.009 0.000) 0.647 3.444 ( -0.247 -0.277 0.000) 0.371 3.462 ( 0.232 0.093 0.000) 0.250 3.514 ( -3.023 0.593 0.000) 3.081 3.562 ( 2.268 -0.109 0.000) 2.271 3.620 ( -0.682 0.011 0.000) 0.683 3.628 ( -0.258 -0.326 0.000) 0.415 3.634 ( 0.221 -0.115 0.000) 0.249 3.641 ( 0.888 -0.709 0.000) 1.136 4.448 ( -3.031 1.816 0.000) 3.533 4.496 ( 2.734 0.852 0.000) 2.864 5.223 ( -3.917 -4.388 0.000) 5.882 5.307 ( 6.782 -5.894 0.000) 8.985 5.432 ( -5.474 4.227 0.000) 6.916 5.436 ( -3.705 2.705 0.000) 4.587 5.493 ( 3.997 0.885 0.000) 4.094 5.568 ( 4.517 1.758 0.000) 4.847 5.681 ( 0.035 -3.145 0.000) 3.146 5.733 ( 0.911 -4.314 0.000) 4.410 5.919 ( -2.522 2.269 0.000) 3.393 5.953 ( 1.521 1.420 0.000) 2.081 5.990 ( -1.435 0.384 0.000) 1.486 5.991 ( 0.713 0.630 0.000) 0.952 6.210 ( -4.817 0.754 0.000) 4.876 6.296 ( 3.880 -1.174 0.000) 4.054 6.670 ( -1.549 0.418 0.000) 1.604 6.676 ( 0.592 -0.041 0.000) 0.593 6.750 ( 0.993 0.086 0.000) 0.996 6.803 ( -3.896 0.122 0.000) 3.898 6.925 ( -0.440 -2.510 0.000) 2.548 6.934 ( 4.591 -4.379 0.000) 6.344 7.057 ( 2.043 3.236 0.000) 3.827 7.116 ( -0.156 0.987 0.000) 1.000 7.162 ( -1.953 1.315 0.000) 2.354 7.204 ( 1.521 -0.825 0.000) 1.731 7.248 ( -1.444 1.430 0.000) 2.032 7.249 ( -0.483 0.316 0.000) 0.577 7.295 ( 1.864 0.748 0.000) 2.009 7.305 ( 0.509 2.134 0.000) 2.194 7.447 ( -1.405 1.525 0.000) 2.074 7.504 ( -5.283 1.790 0.000) 5.578 7.594 ( -0.796 0.763 0.000) 1.103 7.653 ( 4.990 -0.242 0.000) 4.996 7.772 ( -0.088 -4.136 0.000) 4.137 7.803 ( 0.675 -3.664 0.000) 3.725 7.843 ( 0.438 -1.970 0.000) 2.018 7.846 ( 1.277 -1.885 0.000) 2.276 8.017 ( -1.826 3.142 0.000) 3.634 8.034 ( 0.175 2.535 0.000) 2.541 8.097 ( -3.255 2.169 0.000) 3.911 8.159 ( 3.161 2.156 0.000) 3.826 8.301 ( -4.649 -1.823 0.000) 4.994 8.386 ( 4.269 -2.459 0.000) 4.927 9.106 ( -0.136 0.749 0.000) 0.761 9.126 ( -0.580 0.790 0.000) 0.980 9.151 ( 1.117 -0.262 0.000) 1.148 9.160 ( -0.866 -0.041 0.000) 0.867 ======================= Grid point 12 (7/28) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.391 0.859 0.000) 0.944 0.464 ( -0.974 -1.486 0.000) 1.777 0.610 ( 0.614 0.873 0.000) 1.067 0.614 ( 0.370 0.165 0.000) 0.406 0.748 ( 2.349 8.263 0.000) 8.590 0.812 ( 1.027 -4.088 0.000) 4.215 0.900 ( 5.289 2.951 0.000) 6.056 0.949 ( 1.791 2.641 0.000) 3.191 0.966 ( -3.673 2.661 0.000) 4.536 0.975 ( 3.167 0.147 0.000) 3.170 0.999 ( 0.756 -2.338 0.000) 2.457 1.027 ( -0.323 -2.679 0.000) 2.699 1.111 ( -6.319 2.479 0.000) 6.788 1.157 ( -1.954 -6.261 0.000) 6.559 1.219 ( 2.461 0.690 0.000) 2.556 1.241 ( -1.443 0.640 0.000) 1.579 1.254 ( 1.694 -0.899 0.000) 1.917 1.272 ( -1.422 -0.516 0.000) 1.513 1.293 ( -0.298 1.598 0.000) 1.626 1.315 ( -0.318 -1.716 0.000) 1.746 1.369 ( 7.151 4.205 0.000) 8.296 1.384 ( 0.658 2.446 0.000) 2.533 1.385 ( 2.042 -0.689 0.000) 2.155 1.412 ( -0.902 -1.094 0.000) 1.418 1.435 ( 2.490 1.427 0.000) 2.870 1.446 ( -0.903 4.037 0.000) 4.137 1.484 ( 1.163 0.294 0.000) 1.199 1.525 ( 2.180 -2.236 0.000) 3.123 1.533 ( -2.373 -0.183 0.000) 2.380 1.536 ( -2.139 -0.650 0.000) 2.235 1.587 ( -0.453 1.662 0.000) 1.723 1.598 ( -0.147 2.129 0.000) 2.135 1.628 ( -2.474 -3.416 0.000) 4.218 1.630 ( -0.377 -2.621 0.000) 2.648 1.680 ( 2.877 0.604 0.000) 2.940 1.695 ( -1.296 1.296 0.000) 1.832 1.821 ( 0.424 1.062 0.000) 1.144 1.827 ( 1.033 -0.894 0.000) 1.366 1.864 ( -2.895 -0.460 0.000) 2.931 1.866 ( 0.080 -2.571 0.000) 2.573 1.889 ( -0.008 1.809 0.000) 1.809 1.894 ( 0.102 -0.989 0.000) 0.994 1.897 ( -2.273 0.587 0.000) 2.348 1.933 ( -2.212 -3.862 0.000) 4.451 1.948 ( 1.352 0.975 0.000) 1.667 1.975 ( -1.330 -0.745 0.000) 1.524 2.004 ( 0.194 0.972 0.000) 0.991 2.006 ( 0.711 -0.302 0.000) 0.772 2.047 ( 1.197 -0.359 0.000) 1.249 2.054 ( -0.508 -0.143 0.000) 0.528 2.075 ( 0.662 0.634 0.000) 0.917 2.104 ( -1.354 -1.707 0.000) 2.179 2.116 ( -0.561 1.959 0.000) 2.038 2.127 ( 0.114 -0.460 0.000) 0.474 2.160 ( 0.578 -2.756 0.000) 2.816 2.178 ( -3.946 -1.328 0.000) 4.163 2.255 ( 0.505 0.698 0.000) 0.861 2.285 ( -1.593 -2.038 0.000) 2.587 2.302 ( 0.550 1.270 0.000) 1.384 2.310 ( 0.380 -0.337 0.000) 0.508 2.392 ( 1.696 0.005 0.000) 1.696 2.403 ( -1.338 2.607 0.000) 2.930 2.422 ( 1.380 -1.328 0.000) 1.915 2.444 ( -1.831 -0.791 0.000) 1.994 2.475 ( 1.308 0.902 0.000) 1.589 2.496 ( -0.940 0.739 0.000) 1.195 2.508 ( -0.466 -0.891 0.000) 1.006 2.510 ( 0.989 -0.871 0.000) 1.318 2.525 ( -0.261 0.183 0.000) 0.319 2.530 ( -0.254 -0.753 0.000) 0.795 2.632 ( -0.292 -1.957 0.000) 1.979 2.635 ( -2.666 -0.287 0.000) 2.681 2.660 ( 0.109 -0.222 0.000) 0.248 2.671 ( -1.296 -1.019 0.000) 1.648 2.727 ( 3.030 2.909 0.000) 4.200 2.756 ( 0.748 0.413 0.000) 0.854 2.841 ( 0.649 2.796 0.000) 2.870 2.856 ( 1.455 -0.661 0.000) 1.598 2.857 ( 0.998 0.175 0.000) 1.013 2.886 ( -1.979 -1.765 0.000) 2.652 2.940 ( -2.243 1.094 0.000) 2.496 2.946 ( 0.218 -2.009 0.000) 2.021 3.039 ( 1.858 1.607 0.000) 2.456 3.054 ( 0.469 0.778 0.000) 0.908 3.071 ( -0.770 1.280 0.000) 1.494 3.076 ( 0.494 -1.929 0.000) 1.991 3.421 ( 0.499 -0.224 0.000) 0.547 3.426 ( -0.733 0.015 0.000) 0.733 3.452 ( 0.478 -0.249 0.000) 0.539 3.456 ( -0.590 0.104 0.000) 0.599 3.532 ( 1.301 1.406 0.000) 1.916 3.555 ( -0.829 -0.937 0.000) 1.251 3.622 ( 0.161 0.292 0.000) 0.333 3.624 ( -0.042 -0.047 0.000) 0.063 3.629 ( -0.367 -0.290 0.000) 0.468 3.630 ( -0.383 -0.585 0.000) 0.699 4.485 ( 1.848 2.153 0.000) 2.837 4.508 ( -0.103 -0.436 0.000) 0.448 5.173 ( -0.505 0.145 0.000) 0.525 5.212 ( -3.913 -4.498 0.000) 5.962 5.464 ( 1.959 1.916 0.000) 2.740 5.492 ( -0.936 -0.723 0.000) 1.183 5.530 ( 4.074 3.303 0.000) 5.244 5.574 ( -1.151 -0.270 0.000) 1.182 5.648 ( -0.430 -2.113 0.000) 2.156 5.658 ( -2.860 -1.367 0.000) 3.170 5.955 ( 1.494 1.432 0.000) 2.070 5.966 ( 0.092 0.286 0.000) 0.300 5.994 ( 0.127 0.779 0.000) 0.789 6.002 ( 0.103 -0.745 0.000) 0.752 6.233 ( 1.654 1.553 0.000) 2.269 6.266 ( -1.861 -1.763 0.000) 2.564 6.675 ( 0.201 0.538 0.000) 0.574 6.679 ( 0.093 -0.338 0.000) 0.351 6.782 ( -1.133 2.681 0.000) 2.911 6.785 ( 2.641 -1.682 0.000) 3.131 6.871 ( -2.745 -0.116 0.000) 2.748 6.882 ( -1.544 -3.640 0.000) 3.954 7.120 ( 2.326 -0.182 0.000) 2.334 7.122 ( -0.133 2.104 0.000) 2.108 7.185 ( 1.004 1.474 0.000) 1.784 7.190 ( 0.060 0.678 0.000) 0.681 7.258 ( 0.742 0.463 0.000) 0.874 7.270 ( 1.265 0.124 0.000) 1.271 7.292 ( -2.500 0.323 0.000) 2.521 7.303 ( -0.136 -2.123 0.000) 2.127 7.533 ( 1.256 5.768 0.000) 5.903 7.540 ( 5.714 0.378 0.000) 5.727 7.606 ( 0.272 0.202 0.000) 0.339 7.626 ( -2.185 -1.108 0.000) 2.450 7.718 ( -1.331 -3.872 0.000) 4.094 7.723 ( -4.234 -2.073 0.000) 4.714 7.816 ( -0.597 -0.398 0.000) 0.717 7.820 ( -0.836 -0.978 0.000) 1.287 8.060 ( 1.328 1.384 0.000) 1.918 8.067 ( 0.685 0.533 0.000) 0.868 8.150 ( 3.289 3.419 0.000) 4.744 8.193 ( -0.002 -0.056 0.000) 0.056 8.276 ( 0.551 0.618 0.000) 0.828 8.327 ( -3.609 -3.653 0.000) 5.135 9.126 ( 1.134 -0.083 0.000) 1.137 9.127 ( -0.202 1.003 0.000) 1.024 9.153 ( -0.612 0.754 0.000) 0.971 9.158 ( 0.306 -1.071 0.000) 1.114 ======================= Grid point 25 (8/28) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 0.000 -0.000 14.325) 14.325 0.292 ( -0.000 0.000 14.325) 14.325 0.677 ( 0.000 0.000 9.778) 9.778 0.677 ( 0.000 0.000 9.778) 9.778 0.686 ( 0.000 0.000 5.277) 5.277 0.727 ( -0.000 0.000 33.193) 33.193 0.857 ( -0.000 0.000 6.408) 6.408 0.886 ( -0.000 0.000 -1.301) 1.301 0.981 ( 0.000 -0.000 1.473) 1.473 0.981 ( -0.000 0.000 1.473) 1.473 1.074 ( 0.000 0.000 -3.143) 3.143 1.142 ( 0.000 0.000 -1.714) 1.714 1.142 ( 0.000 0.000 -1.714) 1.714 1.150 ( -0.000 0.000 -1.867) 1.867 1.194 ( 0.000 0.000 -1.051) 1.051 1.200 ( 0.000 0.000 2.446) 2.446 1.200 ( 0.000 0.000 2.446) 2.446 1.282 ( 0.000 0.000 -2.914) 2.914 1.300 ( 0.000 0.000 -1.814) 1.814 1.300 ( 0.000 0.000 -1.814) 1.814 1.347 ( 0.000 -0.000 0.733) 0.733 1.380 ( 0.000 0.000 -2.781) 2.781 1.396 ( 0.000 0.000 4.860) 4.860 1.421 ( 0.000 0.000 5.338) 5.338 1.421 ( 0.000 0.000 5.338) 5.338 1.430 ( 0.000 0.000 3.324) 3.324 1.521 ( 0.000 0.000 3.905) 3.905 1.544 ( 0.000 0.000 -0.474) 0.474 1.544 ( 0.000 0.000 -0.474) 0.474 1.544 ( 0.000 0.000 -2.821) 2.821 1.616 ( 0.000 0.000 1.100) 1.100 1.616 ( -0.000 0.000 1.100) 1.100 1.688 ( 0.000 0.000 -2.529) 2.529 1.688 ( 0.000 0.000 -2.529) 2.529 1.732 ( 0.000 -0.000 3.866) 3.866 1.774 ( 0.000 -0.000 4.388) 4.388 1.781 ( 0.000 0.000 3.163) 3.163 1.828 ( 0.000 0.000 2.521) 2.521 1.866 ( 0.000 0.000 6.078) 6.078 1.886 ( -0.000 0.000 0.266) 0.266 1.886 ( -0.000 0.000 0.266) 0.266 1.892 ( 0.000 0.000 4.417) 4.417 1.952 ( 0.000 0.000 -0.503) 0.503 1.952 ( -0.000 0.000 -0.503) 0.503 1.977 ( 0.000 0.000 -3.288) 3.288 2.058 ( -0.000 -0.000 0.978) 0.978 2.058 ( 0.000 0.000 0.978) 0.978 2.063 ( 0.000 0.000 -3.927) 3.927 2.065 ( 0.000 -0.000 -3.581) 3.581 2.095 ( 0.000 0.000 1.837) 1.837 2.095 ( 0.000 0.000 1.837) 1.837 2.164 ( 0.000 0.000 1.170) 1.170 2.197 ( 0.000 0.000 -1.020) 1.020 2.203 ( 0.000 -0.000 -1.878) 1.878 2.203 ( 0.000 0.000 -1.878) 1.878 2.298 ( 0.000 0.000 -0.549) 0.549 2.298 ( 0.000 0.000 -0.549) 0.549 2.301 ( -0.000 -0.000 2.693) 2.693 2.341 ( 0.000 0.000 2.957) 2.957 2.351 ( 0.000 -0.000 2.130) 2.130 2.351 ( -0.000 -0.000 2.130) 2.130 2.396 ( 0.000 -0.000 -0.580) 0.580 2.396 ( 0.000 0.000 -0.580) 0.580 2.426 ( 0.000 -0.000 0.332) 0.332 2.440 ( 0.000 0.000 -1.666) 1.666 2.462 ( 0.000 0.000 -1.974) 1.974 2.496 ( 0.000 0.000 0.029) 0.029 2.509 ( 0.000 0.000 -1.494) 1.494 2.509 ( 0.000 0.000 -1.494) 1.494 2.532 ( 0.000 -0.000 -3.409) 3.409 2.536 ( -0.000 0.000 0.928) 0.928 2.616 ( 0.000 -0.000 0.759) 0.759 2.616 ( 0.000 -0.000 0.759) 0.759 2.739 ( 0.000 0.000 -7.071) 7.071 2.757 ( 0.000 -0.000 -4.372) 4.372 2.757 ( 0.000 -0.000 -4.372) 4.372 2.777 ( 0.000 0.000 6.576) 6.576 2.838 ( 0.000 0.000 -1.339) 1.339 2.838 ( -0.000 0.000 -1.339) 1.339 2.845 ( 0.000 0.000 0.907) 0.907 2.853 ( 0.000 0.000 -1.437) 1.437 2.873 ( 0.000 0.000 -0.713) 0.713 2.951 ( -0.000 0.000 -1.324) 1.324 3.093 ( 0.000 0.000 1.542) 1.542 3.126 ( -0.000 0.000 2.357) 2.357 3.126 ( 0.000 0.000 2.357) 2.357 3.290 ( 0.000 0.000 -5.084) 5.084 3.365 ( 0.000 0.000 -3.679) 3.679 3.365 ( 0.000 -0.000 -3.679) 3.679 3.369 ( 0.000 0.000 -6.083) 6.083 3.514 ( -0.000 0.000 -0.643) 0.643 3.609 ( 0.000 -0.000 -3.089) 3.089 3.668 ( 0.000 0.000 4.752) 4.752 3.668 ( 0.000 0.000 4.752) 4.752 3.674 ( 0.000 0.000 5.905) 5.905 3.737 ( -0.000 0.000 3.710) 3.710 4.887 ( 0.000 0.000 27.339) 27.339 5.311 ( 0.000 0.000 -2.886) 2.886 5.333 ( 0.000 0.000 13.166) 13.166 5.333 ( -0.000 0.000 13.166) 13.166 5.663 ( 0.000 -0.000 -2.849) 2.849 5.715 ( 0.000 -0.000 1.957) 1.957 5.715 ( -0.000 0.000 1.957) 1.957 5.758 ( 0.000 0.000 5.532) 5.532 5.758 ( 0.000 0.000 5.532) 5.532 5.838 ( 0.000 0.000 7.881) 7.881 5.838 ( 0.000 0.000 7.881) 7.881 5.883 ( 0.000 0.000 0.235) 0.235 5.964 ( 0.000 -0.000 2.882) 2.882 5.988 ( 0.000 0.000 5.115) 5.115 6.121 ( -0.000 0.000 8.247) 8.247 6.513 ( 0.000 0.000 10.760) 10.760 6.584 ( -0.000 0.000 -2.718) 2.718 6.688 ( 0.000 -0.000 -1.392) 1.392 6.688 ( 0.000 0.000 -1.392) 1.392 6.798 ( 0.000 0.000 0.040) 0.040 6.798 ( 0.000 0.000 0.040) 0.040 6.926 ( 0.000 -0.000 -0.993) 0.993 7.039 ( -0.000 -0.000 -2.752) 2.752 7.081 ( 0.000 0.000 -5.128) 5.128 7.100 ( 0.000 0.000 -1.191) 1.191 7.193 ( -0.000 0.000 -1.162) 1.162 7.236 ( 0.000 0.000 -2.855) 2.855 7.236 ( 0.000 0.000 -2.855) 2.855 7.249 ( 0.000 -0.000 -4.303) 4.303 7.279 ( 0.000 -0.000 -1.786) 1.786 7.279 ( 0.000 0.000 -1.786) 1.786 7.364 ( 0.000 0.000 0.337) 0.337 7.553 ( 0.000 0.000 1.773) 1.773 7.823 ( 0.000 0.000 -1.966) 1.966 7.835 ( 0.000 -0.000 -2.167) 2.167 7.859 ( 0.000 -0.000 -0.424) 0.424 7.859 ( 0.000 0.000 -0.424) 0.424 7.882 ( 0.000 0.000 0.209) 0.209 7.882 ( 0.000 -0.000 0.209) 0.209 7.978 ( 0.000 0.000 -0.422) 0.422 8.045 ( 0.000 0.000 3.641) 3.641 8.167 ( 0.000 0.000 -3.116) 3.116 8.167 ( 0.000 0.000 -3.116) 3.116 8.459 ( 0.000 -0.000 -3.842) 3.842 9.100 ( -0.000 0.000 1.017) 1.017 9.109 ( 0.000 0.000 0.329) 0.329 9.109 ( 0.000 -0.000 0.329) 0.329 9.175 ( -0.000 0.000 -0.505) 0.505 ======================= Grid point 26 (9/28) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 9.165 -1.541 9.233) 13.100 0.430 ( 11.183 -0.251 8.489) 14.043 0.671 ( -0.248 0.226 7.405) 7.413 0.679 ( 0.498 0.022 9.279) 9.293 0.701 ( 1.235 -0.402 8.558) 8.656 0.785 ( -0.201 0.165 15.062) 15.065 0.868 ( 0.185 1.902 3.138) 3.674 0.914 ( 7.989 -0.337 11.856) 14.300 0.970 ( -1.668 0.902 1.608) 2.486 1.009 ( 2.538 -0.348 1.029) 2.760 1.043 ( -1.770 0.481 -1.590) 2.427 1.082 ( -2.802 -1.916 0.241) 3.403 1.129 ( -3.248 -0.935 1.897) 3.876 1.161 ( 0.004 1.625 0.023) 1.625 1.182 ( 1.057 -0.049 1.410) 1.763 1.196 ( -0.004 0.636 -2.694) 2.768 1.219 ( -1.682 -0.556 1.698) 2.454 1.242 ( -2.467 -1.534 -3.590) 4.618 1.286 ( 0.169 2.569 -2.759) 3.773 1.330 ( 1.112 0.179 0.133) 1.134 1.336 ( -0.312 -1.688 -0.947) 1.960 1.378 ( 0.406 -1.181 1.001) 1.600 1.402 ( 1.417 1.672 2.805) 3.560 1.422 ( -0.192 0.426 4.202) 4.227 1.437 ( -0.204 -0.508 1.197) 1.316 1.453 ( 0.739 -1.654 4.069) 4.454 1.495 ( -1.677 1.229 1.276) 2.439 1.534 ( -0.438 0.543 0.375) 0.791 1.557 ( 0.416 0.968 0.557) 1.191 1.575 ( 2.271 -1.217 1.542) 3.003 1.620 ( 0.530 -1.058 0.526) 1.295 1.628 ( 1.260 0.320 1.058) 1.676 1.653 ( -1.781 -0.526 -0.300) 1.881 1.683 ( -0.449 1.138 -0.780) 1.451 1.745 ( 0.237 0.720 2.757) 2.860 1.774 ( 0.186 -0.525 3.049) 3.099 1.798 ( -0.150 1.186 2.189) 2.494 1.811 ( 0.176 -0.929 1.795) 2.029 1.843 ( -2.759 -1.390 1.426) 3.403 1.861 ( 0.094 0.162 3.387) 3.392 1.903 ( 1.118 1.354 -0.394) 1.799 1.920 ( 1.442 -1.107 1.320) 2.247 1.945 ( -0.945 0.452 -1.006) 1.453 1.963 ( 0.681 0.435 0.970) 1.262 1.995 ( 0.985 0.127 -2.595) 2.778 2.005 ( -2.460 -1.061 -0.846) 2.809 2.040 ( -1.347 0.520 -0.128) 1.449 2.059 ( -0.929 0.596 1.270) 1.682 2.069 ( -0.492 -1.210 0.451) 1.382 2.092 ( 0.389 0.398 1.411) 1.517 2.101 ( 0.670 0.137 0.528) 0.864 2.160 ( -2.523 -0.049 0.664) 2.609 2.163 ( -0.627 -0.032 0.591) 0.862 2.200 ( -0.612 0.018 -2.088) 2.176 2.232 ( -2.342 0.573 -0.320) 2.432 2.252 ( -3.497 0.425 0.182) 3.528 2.272 ( -2.020 0.139 1.044) 2.278 2.298 ( -0.270 -0.838 -0.243) 0.913 2.314 ( 0.331 -0.905 1.418) 1.715 2.343 ( -0.708 -0.615 0.478) 1.053 2.362 ( 0.392 0.022 0.171) 0.428 2.369 ( -0.047 0.929 0.521) 1.066 2.401 ( -1.485 -0.204 -0.833) 1.714 2.416 ( -0.661 -0.008 -1.670) 1.796 2.458 ( 3.083 0.154 1.652) 3.501 2.472 ( 0.404 -0.675 -2.329) 2.458 2.492 ( 0.322 1.774 0.562) 1.888 2.518 ( 0.583 -0.176 -3.455) 3.508 2.534 ( 0.094 1.547 0.288) 1.577 2.549 ( 2.043 -1.836 -1.177) 2.988 2.576 ( 2.498 0.281 -0.927) 2.679 2.597 ( -0.411 -0.885 -0.789) 1.255 2.631 ( 1.369 0.197 -0.708) 1.553 2.717 ( -2.315 -1.718 -0.191) 2.889 2.723 ( -2.211 1.698 -1.181) 3.028 2.735 ( -0.137 0.188 -4.148) 4.154 2.782 ( -1.750 -1.865 -2.125) 3.325 2.800 ( -2.641 4.084 -2.237) 5.353 2.831 ( 2.431 -0.115 1.040) 2.647 2.880 ( 1.766 -2.612 -2.418) 3.973 2.902 ( 2.805 -0.624 2.073) 3.544 2.922 ( 2.817 0.945 -4.013) 4.993 2.958 ( 0.761 0.198 -0.928) 1.216 3.087 ( -2.493 -0.523 2.698) 3.710 3.096 ( -0.401 0.074 1.516) 1.570 3.121 ( -0.557 0.641 1.815) 2.004 3.310 ( 1.483 -0.064 -4.041) 4.305 3.356 ( -0.598 0.012 -4.211) 4.253 3.369 ( 0.348 0.068 -4.257) 4.271 3.376 ( 0.347 -0.081 -5.662) 5.673 3.525 ( 1.081 -0.014 -0.820) 1.357 3.601 ( -0.838 -0.028 -2.931) 3.049 3.659 ( -0.449 0.455 5.637) 5.673 3.674 ( 0.104 -0.511 4.786) 4.815 3.690 ( 1.303 0.038 5.042) 5.208 3.735 ( -0.190 0.044 3.853) 3.858 4.865 ( -1.787 -0.012 27.437) 27.495 5.273 ( -25.036 1.415 33.357) 41.731 5.321 ( 1.406 0.359 -0.988) 1.756 5.372 ( 1.156 -3.450 13.121) 13.616 5.393 ( 3.328 1.896 12.615) 13.183 5.584 ( -5.095 -0.499 0.019) 5.120 5.694 ( -4.167 3.445 10.431) 11.749 5.718 ( -2.580 -2.930 6.740) 7.789 5.742 ( -0.937 1.521 4.517) 4.858 5.790 ( 3.438 -1.301 -0.750) 3.751 5.813 ( -1.716 -2.370 5.177) 5.947 5.941 ( -0.062 0.425 -0.176) 0.465 5.976 ( 1.076 0.022 2.042) 2.309 6.020 ( -0.635 1.953 2.252) 3.048 6.199 ( 6.627 -0.487 9.410) 11.520 6.489 ( -2.387 -0.014 10.569) 10.835 6.601 ( 1.788 -0.017 -2.661) 3.206 6.688 ( -0.155 0.910 -1.015) 1.372 6.709 ( 1.771 -1.257 -1.203) 2.482 6.795 ( -0.287 2.627 -0.409) 2.674 6.922 ( 4.987 -3.198 -7.012) 9.180 6.934 ( 0.771 -0.074 -1.182) 1.413 7.051 ( -1.869 -1.282 -3.498) 4.168 7.072 ( -0.108 0.591 -2.343) 2.419 7.079 ( 0.079 0.125 -2.114) 2.120 7.174 ( -1.951 2.206 -2.494) 3.859 7.188 ( 0.010 -0.957 -3.843) 3.961 7.237 ( -1.327 0.791 -2.875) 3.263 7.251 ( 1.061 0.498 -3.160) 3.370 7.278 ( -0.371 -0.863 -1.976) 2.188 7.370 ( 4.879 -0.269 -1.111) 5.011 7.385 ( 2.788 0.151 -1.149) 3.019 7.562 ( 0.873 0.084 0.464) 0.993 7.737 ( -6.312 -1.059 -1.588) 6.594 7.824 ( 0.010 3.230 -1.038) 3.393 7.856 ( -1.565 0.746 -0.833) 1.924 7.868 ( -0.085 -1.703 -0.861) 1.910 7.876 ( -0.482 -2.095 0.030) 2.150 7.925 ( 3.199 0.615 -0.116) 3.260 7.997 ( 1.658 0.475 -0.632) 1.837 8.043 ( -0.017 -0.302 2.631) 2.648 8.154 ( -1.460 0.010 -2.776) 3.137 8.206 ( 3.815 -0.028 -2.799) 4.732 8.438 ( -2.220 0.009 -3.547) 4.185 9.103 ( 0.384 0.136 0.773) 0.873 9.110 ( 0.086 -0.423 0.345) 0.553 9.123 ( 1.034 0.282 -0.543) 1.202 9.170 ( -0.488 0.033 -0.536) 0.726 ======================= Grid point 27 (10/28) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 8.959 -1.498 5.599) 10.671 0.615 ( 7.672 -2.893 5.742) 10.010 0.662 ( -0.796 0.823 6.913) 7.007 0.691 ( 0.815 1.524 9.496) 9.652 0.713 ( -0.693 -2.732 11.877) 12.207 0.772 ( -3.949 2.862 1.611) 5.136 0.813 ( 0.232 1.720 3.059) 3.518 0.908 ( -5.238 1.202 1.965) 5.722 1.020 ( 1.254 -0.138 1.135) 1.697 1.039 ( 1.787 -2.389 4.424) 5.336 1.056 ( 0.369 -1.957 2.438) 3.148 1.087 ( -0.775 -0.441 2.431) 2.590 1.093 ( 1.198 1.710 -1.319) 2.470 1.124 ( -2.835 2.282 -1.012) 3.777 1.175 ( 1.008 0.226 -1.870) 2.136 1.203 ( -0.393 -0.892 -0.258) 1.009 1.219 ( 0.922 0.074 -4.940) 5.026 1.266 ( -0.429 1.571 -0.179) 1.638 1.284 ( 5.413 -0.435 6.319) 8.332 1.334 ( 0.484 -2.573 -2.413) 3.561 1.344 ( 0.392 1.453 0.783) 1.696 1.377 ( -2.780 -0.756 3.363) 4.428 1.402 ( -0.449 0.035 3.617) 3.645 1.411 ( -0.695 0.878 3.915) 4.072 1.442 ( 1.816 -1.016 2.723) 3.427 1.465 ( 1.375 -0.138 0.858) 1.627 1.489 ( 0.080 0.956 0.951) 1.351 1.509 ( -1.247 0.890 -0.706) 1.687 1.551 ( -0.649 -1.730 1.453) 2.351 1.579 ( -2.446 0.211 2.939) 3.830 1.625 ( 0.550 -1.320 2.309) 2.716 1.632 ( -0.744 1.849 1.755) 2.656 1.671 ( 2.035 -0.257 0.605) 2.138 1.690 ( 0.551 0.571 0.211) 0.821 1.751 ( 1.406 0.418 3.327) 3.636 1.777 ( -0.574 1.534 1.116) 1.982 1.790 ( -1.376 0.414 2.143) 2.580 1.802 ( -1.761 -2.868 2.536) 4.214 1.826 ( 3.594 -0.642 0.674) 3.713 1.878 ( 0.747 -0.049 1.802) 1.951 1.902 ( -1.419 2.179 -0.780) 2.715 1.910 ( -1.841 -0.245 -0.794) 2.019 1.941 ( 0.410 -1.609 -0.130) 1.665 1.962 ( -0.391 0.763 -0.866) 1.219 1.977 ( -0.362 -1.368 2.509) 2.881 1.991 ( -2.776 0.726 0.212) 2.877 2.026 ( -0.059 0.841 0.745) 1.125 2.039 ( -0.536 -1.052 1.773) 2.130 2.071 ( 1.236 0.148 1.238) 1.756 2.103 ( -0.153 -0.044 2.116) 2.122 2.119 ( -0.054 0.143 -0.522) 0.544 2.122 ( 0.160 1.193 0.951) 1.534 2.139 ( -1.163 -1.401 1.411) 2.304 2.154 ( -1.764 0.755 1.103) 2.213 2.186 ( -1.496 1.455 -0.435) 2.132 2.192 ( -1.750 -1.219 -0.164) 2.139 2.259 ( -0.283 1.658 0.633) 1.797 2.279 ( -2.411 -2.998 -1.355) 4.079 2.321 ( 0.586 -1.851 0.804) 2.102 2.337 ( -0.876 1.674 0.323) 1.917 2.354 ( 1.665 0.333 -2.635) 3.135 2.386 ( -1.095 0.915 -2.587) 2.955 2.404 ( 2.548 -0.564 -0.600) 2.678 2.448 ( 2.728 -0.674 -0.889) 2.947 2.458 ( -1.569 0.304 -0.957) 1.863 2.493 ( -0.170 -0.021 -0.617) 0.640 2.509 ( -1.318 1.565 -0.099) 2.048 2.515 ( 1.133 0.452 -0.026) 1.220 2.528 ( 0.397 0.113 -1.418) 1.476 2.552 ( -0.156 -0.709 -1.300) 1.489 2.617 ( 2.317 -1.168 -1.314) 2.908 2.633 ( 1.328 0.350 -0.935) 1.661 2.650 ( 0.599 0.208 -0.720) 0.960 2.674 ( -2.115 -0.382 0.141) 2.154 2.708 ( 0.872 -1.937 -1.245) 2.462 2.739 ( 0.314 1.414 -2.145) 2.588 2.748 ( -2.503 2.856 -2.708) 4.665 2.753 ( -1.352 -0.909 -1.218) 2.034 2.875 ( 2.092 -0.495 -1.661) 2.717 2.900 ( -0.071 -0.357 -3.284) 3.304 2.931 ( 0.910 1.220 -1.129) 1.895 2.951 ( -0.115 -1.314 -3.194) 3.455 2.984 ( 2.316 -1.175 1.726) 3.118 3.032 ( -2.658 0.852 2.818) 3.966 3.104 ( 0.461 -0.090 1.628) 1.694 3.110 ( -0.434 0.475 1.608) 1.732 3.332 ( 0.869 -0.096 -3.377) 3.489 3.345 ( -0.597 0.048 -3.678) 3.727 3.376 ( 0.341 0.226 -5.347) 5.363 3.379 ( -0.018 -0.233 -5.929) 5.933 3.551 ( 1.593 -0.006 -1.500) 2.188 3.579 ( -1.421 -0.063 -2.367) 2.761 3.657 ( 0.294 0.652 5.987) 6.029 3.667 ( -0.642 -0.592 5.562) 5.631 3.714 ( 1.126 -0.181 4.501) 4.643 3.729 ( -0.504 0.167 4.161) 4.195 4.849 ( 0.931 -0.125 29.738) 29.753 4.937 ( -9.866 0.455 35.606) 36.950 5.365 ( 3.033 0.287 -0.528) 3.092 5.410 ( -0.161 0.454 3.627) 3.659 5.488 ( 4.131 -4.738 11.029) 12.694 5.538 ( 2.171 2.676 10.425) 10.980 5.590 ( -5.147 3.653 13.079) 14.522 5.644 ( -5.319 -2.672 11.776) 13.195 5.745 ( 0.862 2.084 0.964) 2.453 5.770 ( -1.845 -2.621 2.114) 3.839 5.860 ( 3.274 -1.456 -1.171) 3.770 5.915 ( -2.524 1.384 -0.683) 2.958 5.997 ( 0.992 -0.518 1.473) 1.851 6.009 ( -0.412 1.220 1.590) 2.046 6.322 ( 6.271 -0.092 10.109) 11.896 6.424 ( -4.599 -0.031 10.159) 11.152 6.641 ( 2.278 -0.241 -1.781) 2.901 6.676 ( -1.295 0.777 -0.895) 1.755 6.749 ( 2.330 -2.612 -1.209) 3.703 6.784 ( -1.176 3.676 -1.213) 4.046 6.946 ( 0.817 2.234 -2.178) 3.225 6.965 ( 0.464 -3.949 -3.453) 5.266 6.996 ( -1.199 -6.311 -2.312) 6.827 7.031 ( -3.063 6.165 -2.505) 7.326 7.129 ( 2.508 -0.086 -1.779) 3.076 7.156 ( -0.278 -0.359 -2.349) 2.393 7.202 ( 0.693 -0.789 -3.405) 3.563 7.213 ( -0.385 1.078 -2.881) 3.100 7.257 ( -0.662 0.489 -2.735) 2.856 7.261 ( -1.274 -0.222 -2.221) 2.570 7.443 ( 4.044 1.410 -2.160) 4.797 7.460 ( 2.948 -1.139 -1.529) 3.511 7.573 ( 0.298 0.070 -1.234) 1.272 7.622 ( -5.404 -0.538 -1.992) 5.785 7.829 ( 0.446 1.930 -0.960) 2.201 7.842 ( 0.255 1.307 0.087) 1.334 7.852 ( -1.028 -1.317 -0.527) 1.752 7.863 ( -1.024 -1.790 -0.178) 2.070 7.977 ( 2.355 -0.070 -0.110) 2.359 8.009 ( -0.892 0.643 0.167) 1.112 8.063 ( 2.465 -0.438 -0.333) 2.525 8.114 ( -2.671 0.066 -1.802) 3.223 8.291 ( 5.009 -0.071 -2.677) 5.680 8.379 ( -4.130 0.047 -3.009) 5.110 9.110 ( 0.239 0.512 0.552) 0.789 9.111 ( 0.029 -0.666 0.421) 0.789 9.141 ( 0.937 0.126 -0.816) 1.249 9.158 ( -0.789 0.059 -0.699) 1.056 ======================= Grid point 31 (11/28) ======================= q-point: ( 0.20 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 6.375 8.342 7.428) 12.861 0.516 ( 6.572 9.070 7.627) 13.550 0.663 ( -0.355 -1.221 10.335) 10.413 0.677 ( 0.456 0.420 6.422) 6.452 0.715 ( 1.033 2.092 8.713) 9.020 0.787 ( -0.214 -0.208 9.361) 9.365 0.881 ( 2.561 -2.602 0.255) 3.660 0.946 ( 0.857 -0.240 6.036) 6.102 0.986 ( 0.743 0.078 2.744) 2.844 1.015 ( -1.109 -0.401 1.353) 1.795 1.029 ( 4.503 4.841 4.939) 8.252 1.089 ( -2.947 1.498 -0.367) 3.327 1.113 ( -2.566 -0.660 0.635) 2.724 1.149 ( 0.346 -2.997 2.976) 4.238 1.168 ( 2.451 -0.373 0.747) 2.589 1.205 ( -2.915 -1.464 -4.780) 5.787 1.213 ( 0.050 0.428 1.925) 1.972 1.224 ( 0.455 0.759 -2.360) 2.520 1.282 ( -0.399 -0.437 -2.418) 2.489 1.325 ( 1.036 -0.542 0.052) 1.170 1.358 ( -1.022 2.222 0.783) 2.568 1.362 ( -0.435 -1.019 0.230) 1.131 1.400 ( -0.317 -1.298 2.027) 2.428 1.425 ( 0.622 -0.283 4.227) 4.282 1.446 ( 0.457 1.128 1.174) 1.691 1.456 ( -0.718 1.576 3.438) 3.849 1.509 ( -0.017 -2.342 -0.212) 2.352 1.525 ( -0.092 1.202 2.053) 2.381 1.562 ( 2.630 0.410 1.299) 2.962 1.586 ( -0.005 1.295 1.747) 2.175 1.616 ( 0.005 0.634 2.310) 2.395 1.639 ( -1.828 -0.829 -2.085) 2.894 1.644 ( 0.876 0.900 1.140) 1.696 1.667 ( 0.013 -1.625 2.564) 3.035 1.748 ( 0.468 -1.657 1.273) 2.141 1.762 ( -0.924 -0.175 1.509) 1.778 1.780 ( -0.846 -0.837 3.224) 3.437 1.833 ( -1.034 0.966 2.356) 2.748 1.850 ( 0.819 1.900 0.825) 2.228 1.865 ( 0.228 0.623 1.869) 1.983 1.887 ( -0.111 -2.198 -1.402) 2.609 1.922 ( 0.358 0.224 0.344) 0.544 1.955 ( 0.827 -0.502 -0.610) 1.144 1.955 ( -0.908 0.257 0.201) 0.964 1.999 ( 0.246 0.731 0.936) 1.213 2.003 ( -0.787 0.545 -2.040) 2.254 2.024 ( -1.368 -1.937 1.032) 2.586 2.059 ( 0.793 -0.616 1.479) 1.788 2.069 ( -1.474 0.396 3.115) 3.468 2.088 ( 0.478 -0.629 -1.156) 1.400 2.095 ( -0.516 -0.493 1.822) 1.956 2.137 ( -1.440 -1.633 1.045) 2.415 2.171 ( 0.427 -0.336 -0.529) 0.758 2.182 ( -1.588 -1.798 -0.483) 2.447 2.214 ( -3.792 -3.879 -0.393) 5.439 2.246 ( -0.230 -0.639 -0.242) 0.721 2.252 ( -0.909 -1.333 0.831) 1.815 2.286 ( -1.533 1.347 -0.955) 2.253 2.305 ( -2.271 -0.603 1.630) 2.859 2.348 ( 0.345 0.363 1.308) 1.401 2.358 ( 0.406 1.307 0.511) 1.461 2.369 ( 3.049 -0.084 -0.314) 3.066 2.411 ( -1.349 -0.184 -0.276) 1.389 2.429 ( -0.751 -1.082 -3.019) 3.294 2.451 ( 0.842 -0.414 -2.466) 2.639 2.461 ( -0.381 -0.036 0.086) 0.392 2.491 ( -0.866 -0.976 -0.529) 1.407 2.522 ( 3.066 1.301 -0.777) 3.420 2.533 ( 0.835 0.418 0.013) 0.934 2.563 ( -1.591 -1.693 -1.812) 2.946 2.584 ( 0.552 2.093 -0.872) 2.334 2.597 ( 0.947 1.943 -0.844) 2.321 2.647 ( 1.042 0.851 -0.985) 1.667 2.692 ( -1.476 -0.245 0.116) 1.500 2.724 ( -0.408 -0.929 -1.431) 1.754 2.749 ( -0.564 -1.180 -4.258) 4.454 2.773 ( 1.508 -0.909 -3.623) 4.028 2.789 ( -0.962 0.538 1.490) 1.853 2.833 ( 2.456 -2.024 0.204) 3.189 2.882 ( -2.233 3.672 -2.207) 4.831 2.927 ( 0.983 0.905 -3.799) 4.027 2.933 ( 1.650 1.021 -0.400) 1.981 2.972 ( 0.894 1.006 -0.307) 1.380 3.055 ( -2.301 -1.934 2.791) 4.101 3.102 ( 0.614 0.271 1.208) 1.382 3.123 ( 0.057 -0.638 1.994) 2.094 3.318 ( 0.579 0.713 -3.694) 3.806 3.356 ( -0.036 -0.060 -4.593) 4.593 3.371 ( 0.355 0.136 -4.672) 4.687 3.378 ( 0.063 0.298 -5.257) 5.266 3.529 ( 0.509 0.545 -0.908) 1.175 3.592 ( -0.970 -0.898 -2.600) 2.916 3.653 ( -0.077 -0.597 5.821) 5.852 3.685 ( 0.089 0.953 4.593) 4.692 3.691 ( 0.600 0.304 5.181) 5.225 3.736 ( 0.149 0.035 4.016) 4.019 4.854 ( -0.972 -0.924 27.440) 27.473 5.094 ( -13.281 -14.358 37.365) 42.174 5.321 ( 0.729 -0.013 7.577) 7.612 5.363 ( 0.449 1.967 4.164) 4.627 5.468 ( 4.342 5.115 10.465) 12.431 5.559 ( -2.737 -1.776 2.986) 4.423 5.614 ( -4.111 -6.760 11.926) 14.312 5.705 ( -0.767 -1.951 1.312) 2.473 5.739 ( -1.092 -1.338 5.564) 5.826 5.759 ( -4.166 -0.440 5.877) 7.218 5.844 ( 3.129 4.036 -0.736) 5.160 5.965 ( 0.703 1.037 1.171) 1.715 5.985 ( 0.551 0.942 1.819) 2.121 6.035 ( 1.338 -2.073 3.349) 4.160 6.226 ( 3.292 3.970 9.183) 10.532 6.469 ( -2.180 -2.143 10.318) 10.761 6.616 ( 1.498 1.590 -2.380) 3.231 6.684 ( 0.343 -0.809 -0.735) 1.146 6.724 ( 0.322 2.342 -1.137) 2.623 6.783 ( 1.460 -2.451 -0.227) 2.862 6.905 ( -1.743 0.497 -2.472) 3.065 6.991 ( -2.347 -1.252 -2.010) 3.334 7.014 ( -0.875 2.091 -5.978) 6.393 7.064 ( 1.241 -0.379 -3.744) 3.963 7.102 ( 1.324 1.902 -0.903) 2.487 7.173 ( 0.896 -0.627 -4.981) 5.099 7.190 ( -1.712 -0.100 -1.440) 2.239 7.236 ( 1.553 -0.719 -2.757) 3.245 7.274 ( 2.089 1.088 -3.411) 4.145 7.292 ( 0.151 0.696 -2.189) 2.302 7.388 ( 2.066 1.771 -0.862) 2.854 7.400 ( 2.238 2.862 -1.745) 4.030 7.569 ( 0.714 0.487 -0.562) 1.031 7.714 ( -5.093 -2.156 -1.356) 5.695 7.772 ( -0.186 -4.234 -2.023) 4.696 7.826 ( -2.159 -2.590 -0.912) 3.493 7.854 ( -2.082 -0.992 -0.167) 2.313 7.890 ( 0.234 1.332 1.856) 2.297 7.968 ( 2.942 2.963 -0.488) 4.204 8.015 ( 2.364 1.108 -1.448) 2.985 8.051 ( 0.184 1.072 1.849) 2.145 8.171 ( 0.156 -0.003 -2.524) 2.528 8.203 ( 1.252 1.453 -2.858) 3.442 8.419 ( -2.043 -2.075 -3.114) 4.264 9.105 ( 0.370 0.266 0.424) 0.622 9.116 ( -0.013 0.629 0.327) 0.709 9.130 ( 0.880 0.376 -0.674) 1.170 9.166 ( -0.347 -0.441 -0.575) 0.803 ======================= Grid point 32 (12/28) ======================= q-point: ( 0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 3.199 0.266 8.741) 9.311 0.613 ( 6.800 6.271 5.796) 10.916 0.659 ( -0.232 -1.572 11.633) 11.741 0.699 ( 0.557 2.655 8.107) 8.549 0.727 ( 0.285 1.249 9.097) 9.187 0.807 ( 3.717 1.808 2.083) 4.629 0.905 ( -5.624 3.927 0.506) 6.878 0.923 ( -5.134 0.187 1.844) 5.458 0.963 ( 3.495 -2.403 2.320) 4.835 0.998 ( 1.625 -1.141 1.969) 2.796 1.057 ( 0.353 0.173 1.564) 1.612 1.065 ( -1.663 -0.432 -0.658) 1.840 1.126 ( 0.887 -0.044 1.194) 1.488 1.151 ( -0.045 -0.732 -0.388) 0.829 1.171 ( 0.619 -1.545 -5.104) 5.368 1.185 ( -1.993 1.086 -1.510) 2.726 1.220 ( -0.076 0.985 -3.419) 3.559 1.269 ( 0.648 -2.527 0.192) 2.616 1.286 ( -0.595 0.025 -1.530) 1.642 1.308 ( 2.769 1.608 4.019) 5.139 1.349 ( -0.341 -2.004 2.707) 3.386 1.359 ( -1.678 -1.760 -1.673) 2.952 1.407 ( 1.768 1.773 4.134) 4.833 1.429 ( 0.764 -0.186 0.772) 1.101 1.441 ( -0.379 1.461 4.976) 5.200 1.473 ( 1.372 0.599 3.029) 3.378 1.514 ( 1.213 0.774 3.441) 3.730 1.522 ( 0.444 1.638 -1.701) 2.403 1.547 ( -1.384 1.743 0.375) 2.257 1.600 ( -0.750 0.238 -0.533) 0.951 1.623 ( -0.550 1.866 5.186) 5.539 1.641 ( 0.811 -2.072 4.188) 4.743 1.654 ( -0.180 0.386 1.186) 1.260 1.678 ( 0.476 -0.847 1.277) 1.605 1.719 ( -0.229 -2.976 2.861) 4.135 1.754 ( -0.825 -2.804 4.533) 5.394 1.798 ( -1.408 1.547 0.006) 2.092 1.813 ( 3.587 1.509 -0.681) 3.950 1.855 ( 0.919 1.909 1.093) 2.384 1.864 ( -1.584 -0.967 0.818) 2.028 1.898 ( -0.783 -0.878 -1.054) 1.580 1.914 ( -0.037 -0.879 0.896) 1.256 1.931 ( -0.368 -0.245 -0.474) 0.648 1.961 ( -1.985 1.415 1.201) 2.717 1.985 ( -1.174 -1.126 0.403) 1.676 1.995 ( -0.626 0.628 0.719) 1.142 2.008 ( 0.688 -1.325 2.807) 3.179 2.039 ( -0.410 0.517 2.571) 2.654 2.078 ( 0.062 -0.147 2.003) 2.009 2.086 ( 0.776 -1.519 1.136) 2.049 2.097 ( 0.249 -1.399 -1.128) 1.814 2.124 ( -3.065 -0.022 1.789) 3.549 2.126 ( -1.170 -0.170 1.048) 1.580 2.153 ( -0.789 -1.468 1.258) 2.088 2.181 ( -0.550 0.250 -1.128) 1.280 2.216 ( -0.281 0.724 -0.137) 0.789 2.241 ( -0.516 0.071 -0.672) 0.850 2.279 ( 0.113 -1.802 1.599) 2.412 2.301 ( 1.024 0.536 -1.261) 1.711 2.350 ( -0.190 0.225 1.267) 1.301 2.367 ( -0.413 1.023 -0.903) 1.426 2.379 ( -0.219 -0.646 -1.277) 1.448 2.408 ( -0.686 0.346 -2.525) 2.639 2.430 ( 1.663 -1.002 -0.929) 2.152 2.451 ( 0.045 -3.555 -0.713) 3.626 2.458 ( -0.187 0.234 -1.756) 1.782 2.501 ( 0.542 -1.468 -1.172) 1.955 2.521 ( -1.813 -0.865 -1.958) 2.805 2.531 ( -0.826 0.051 -2.277) 2.422 2.577 ( 1.488 1.093 1.704) 2.512 2.598 ( 1.538 1.577 -0.290) 2.222 2.632 ( 1.676 -0.401 -2.795) 3.284 2.653 ( 0.304 0.479 -0.963) 1.118 2.675 ( -0.396 -0.655 0.514) 0.921 2.701 ( -1.099 -1.164 -1.105) 1.945 2.737 ( -2.261 2.316 -0.366) 3.257 2.769 ( 1.438 1.873 -2.746) 3.621 2.817 ( -1.098 1.044 -2.578) 2.991 2.853 ( 1.452 0.694 -1.497) 2.198 2.874 ( 0.816 -2.351 -1.810) 3.077 2.928 ( -0.575 -0.800 -4.029) 4.148 2.953 ( 0.491 -0.174 -1.664) 1.744 2.967 ( 0.031 -0.225 3.049) 3.057 3.046 ( 0.601 0.742 1.836) 2.069 3.100 ( -1.151 0.645 1.596) 2.071 3.124 ( 0.325 -0.189 1.191) 1.249 3.327 ( 0.301 -0.207 -3.561) 3.580 3.355 ( -0.024 0.694 -4.651) 4.702 3.377 ( -0.058 0.056 -6.048) 6.048 3.380 ( 0.342 0.176 -4.404) 4.421 3.545 ( 1.145 -0.492 -1.164) 1.705 3.569 ( -1.339 -0.949 -1.879) 2.495 3.652 ( -0.148 -0.481 6.001) 6.022 3.681 ( -0.145 1.222 5.239) 5.382 3.706 ( 0.638 -0.443 4.679) 4.743 3.738 ( -0.028 0.511 4.350) 4.380 4.844 ( 0.444 -0.344 28.593) 28.598 4.905 ( -6.307 -3.214 34.060) 34.788 5.363 ( 3.425 -1.625 7.399) 8.314 5.382 ( 0.510 -0.928 6.723) 6.806 5.456 ( -2.364 0.128 0.966) 2.557 5.527 ( -3.081 -4.481 10.611) 11.924 5.614 ( 4.636 3.647 11.976) 13.350 5.688 ( -3.520 1.895 9.276) 10.101 5.702 ( -1.944 -1.751 3.689) 4.523 5.713 ( 0.693 -4.067 0.459) 4.151 5.899 ( 2.892 4.011 -0.036) 4.945 5.960 ( -1.570 2.311 1.453) 3.148 5.994 ( 0.391 0.259 1.223) 1.310 6.030 ( -1.036 0.432 2.383) 2.634 6.313 ( 4.979 -0.624 9.328) 10.593 6.412 ( -3.744 -1.197 10.046) 10.788 6.647 ( 1.576 0.778 -1.531) 2.331 6.685 ( -0.844 -0.382 -0.665) 1.141 6.726 ( 0.404 1.018 -0.909) 1.423 6.832 ( 3.039 -1.830 -1.246) 3.760 6.858 ( -2.692 -2.279 -2.263) 4.191 6.928 ( -2.248 -3.183 -2.394) 4.573 7.011 ( 0.085 4.779 -2.864) 5.572 7.095 ( 0.403 0.525 -2.855) 2.931 7.132 ( 1.918 0.912 -1.860) 2.823 7.158 ( -0.682 0.081 -1.771) 1.900 7.195 ( 1.254 -0.032 -4.476) 4.648 7.247 ( 0.112 1.650 -2.442) 2.950 7.275 ( -1.611 1.037 -1.733) 2.584 7.287 ( -0.515 2.534 -2.182) 3.383 7.437 ( 1.462 0.803 -1.198) 2.054 7.478 ( 5.322 1.214 -3.553) 6.513 7.573 ( -0.552 0.061 -2.000) 2.075 7.617 ( -4.140 -0.101 -1.711) 4.481 7.769 ( -0.508 -5.086 -1.435) 5.309 7.785 ( -1.635 -4.461 -1.461) 4.971 7.826 ( -0.671 -2.387 0.134) 2.483 7.896 ( 0.361 1.944 3.241) 3.796 8.011 ( 1.725 2.808 -0.775) 3.386 8.044 ( -0.948 2.078 0.561) 2.352 8.070 ( 3.122 1.356 -2.023) 3.959 8.137 ( -2.623 2.226 -1.735) 3.853 8.264 ( 3.755 -2.567 -3.244) 5.587 8.368 ( -3.093 -1.296 -2.097) 3.955 9.109 ( 0.047 0.445 0.208) 0.494 9.123 ( 0.695 0.613 0.201) 0.948 9.140 ( 0.074 -0.026 -0.354) 0.362 9.158 ( -0.416 -0.205 -1.034) 1.133 ======================= Grid point 33 (13/28) ======================= q-point: (-0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -4.015 0.954 8.352) 9.316 0.643 ( 0.673 -1.575 11.369) 11.497 0.677 ( -2.675 2.260 5.740) 6.724 0.705 ( -4.090 3.305 7.662) 9.293 0.758 ( 2.291 3.366 3.310) 5.248 0.792 ( -0.128 2.947 6.652) 7.276 0.818 ( -4.384 1.734 3.491) 5.866 0.894 ( 4.024 0.184 0.395) 4.048 0.987 ( -0.090 -2.158 0.998) 2.379 1.035 ( -0.806 -1.558 0.993) 2.016 1.057 ( 3.111 -1.310 1.452) 3.674 1.091 ( 1.698 1.014 4.681) 5.082 1.104 ( -2.305 1.723 0.238) 2.887 1.146 ( 1.144 0.395 -4.380) 4.544 1.165 ( -2.615 -0.751 -2.209) 3.504 1.193 ( 1.752 -0.867 -0.786) 2.107 1.207 ( -1.777 0.153 -2.083) 2.742 1.254 ( 1.479 0.622 -5.312) 5.549 1.292 ( -1.664 -0.703 2.349) 2.963 1.319 ( -0.120 -0.812 3.893) 3.978 1.340 ( 0.300 -2.057 1.154) 2.378 1.370 ( 1.283 -1.761 0.933) 2.370 1.401 ( -1.451 0.415 4.783) 5.015 1.424 ( -1.056 2.270 1.947) 3.172 1.459 ( 1.408 1.034 1.485) 2.292 1.470 ( -1.048 -0.298 3.046) 3.235 1.506 ( -2.702 1.607 1.215) 3.371 1.527 ( 0.480 3.418 0.334) 3.468 1.583 ( 0.721 0.720 1.436) 1.761 1.589 ( 1.327 0.290 1.014) 1.695 1.594 ( 0.529 -0.392 2.034) 2.138 1.643 ( -1.173 -1.813 2.200) 3.083 1.653 ( -1.448 0.704 2.899) 3.316 1.670 ( 0.376 -0.629 2.267) 2.382 1.716 ( 0.547 -2.014 2.521) 3.273 1.759 ( -0.005 -2.237 2.234) 3.161 1.788 ( -0.436 0.795 0.890) 1.271 1.838 ( 0.429 0.519 -0.472) 0.823 1.858 ( -0.573 0.041 1.338) 1.456 1.860 ( 1.162 0.655 -0.268) 1.361 1.892 ( -1.850 1.022 1.007) 2.341 1.919 ( 0.536 0.050 -0.041) 0.540 1.942 ( -0.261 -0.394 0.598) 0.762 1.959 ( 5.095 -1.518 0.189) 5.320 1.980 ( -0.640 0.646 1.160) 1.474 1.984 ( 1.124 -1.440 1.487) 2.356 2.027 ( -1.188 0.922 1.996) 2.499 2.040 ( 1.267 -0.134 2.210) 2.552 2.067 ( 0.254 -1.835 2.183) 2.863 2.082 ( -0.650 -0.030 0.198) 0.680 2.099 ( -1.088 -1.054 2.717) 3.111 2.112 ( 1.096 -0.266 0.346) 1.180 2.134 ( 2.967 -0.860 0.109) 3.091 2.153 ( -0.027 -0.668 -0.435) 0.798 2.166 ( 0.544 0.113 0.340) 0.651 2.224 ( 1.035 1.591 -0.006) 1.898 2.256 ( 0.395 0.757 -1.303) 1.558 2.282 ( 0.599 -3.255 1.180) 3.514 2.329 ( 0.678 -0.610 -0.270) 0.951 2.335 ( -0.505 0.380 -0.806) 1.024 2.362 ( 0.174 0.297 0.109) 0.361 2.374 ( -0.839 1.599 -1.545) 2.377 2.389 ( 0.430 -1.557 -2.394) 2.888 2.436 ( -1.480 -1.012 -0.273) 1.813 2.461 ( 0.642 0.538 -0.764) 1.134 2.471 ( 0.418 -3.600 -1.406) 3.887 2.481 ( -1.394 -0.822 -1.340) 2.101 2.504 ( 0.597 0.377 -1.831) 1.963 2.535 ( 0.997 -0.014 -1.854) 2.105 2.573 ( -1.595 1.438 1.925) 2.883 2.608 ( -0.468 -0.289 -1.786) 1.869 2.639 ( -1.835 0.556 -0.516) 1.986 2.657 ( -0.256 0.330 -0.756) 0.864 2.687 ( 0.832 -1.461 0.002) 1.681 2.694 ( 1.533 -1.610 -1.527) 2.697 2.725 ( 1.293 2.475 -0.854) 2.920 2.769 ( -2.519 3.188 -2.697) 4.877 2.795 ( 1.422 2.440 -2.068) 3.500 2.845 ( -2.754 -2.525 -1.515) 4.032 2.901 ( 2.001 -0.754 -1.938) 2.885 2.930 ( 0.233 0.708 -4.400) 4.462 2.948 ( -0.971 -1.387 -1.427) 2.215 2.984 ( 0.693 -1.546 2.219) 2.791 3.042 ( -0.822 1.793 1.803) 2.672 3.091 ( 0.730 0.271 1.959) 2.108 3.124 ( -0.404 0.231 1.351) 1.429 3.328 ( -0.229 -0.265 -3.752) 3.768 3.355 ( 0.012 0.729 -3.988) 4.054 3.374 ( -0.183 0.137 -5.698) 5.703 3.383 ( -0.099 0.078 -5.161) 5.163 3.545 ( -1.097 -0.490 -1.346) 1.804 3.570 ( 1.357 -0.996 -1.894) 2.534 3.648 ( -0.095 -0.180 6.313) 6.316 3.684 ( 0.373 1.001 5.179) 5.288 3.707 ( -0.596 -0.594 4.546) 4.623 3.736 ( -0.039 0.613 4.412) 4.454 4.846 ( -0.669 -0.390 29.293) 29.303 4.898 ( 6.159 -2.914 33.132) 33.825 5.346 ( -2.447 -1.474 7.593) 8.113 5.402 ( -1.411 0.024 1.525) 2.078 5.487 ( 5.651 -4.443 12.848) 14.722 5.505 ( 1.003 -2.140 3.126) 3.919 5.593 ( -5.187 5.521 12.846) 14.913 5.677 ( 0.961 -1.992 1.856) 2.887 5.709 ( 2.188 0.586 6.907) 7.269 5.736 ( 1.733 -3.940 4.664) 6.346 5.912 ( -3.226 3.079 0.291) 4.469 5.954 ( 2.736 3.600 1.753) 4.849 5.999 ( 0.432 0.198 1.045) 1.148 6.009 ( -1.277 0.594 1.757) 2.251 6.315 ( -4.771 -0.673 9.385) 10.549 6.412 ( 3.761 -1.215 10.040) 10.790 6.653 ( -2.137 0.794 -1.578) 2.773 6.670 ( 0.875 0.147 -0.635) 1.091 6.741 ( 0.923 -0.183 -0.867) 1.280 6.788 ( -3.202 0.487 -1.319) 3.497 6.908 ( -0.220 -2.394 -1.774) 2.988 6.916 ( 4.554 -4.926 -2.173) 7.051 7.022 ( 0.980 3.502 -2.995) 4.711 7.084 ( -1.183 1.749 -3.194) 3.829 7.135 ( -0.803 0.429 -2.970) 3.106 7.174 ( 0.344 0.528 -1.811) 1.917 7.194 ( -1.104 -0.576 -3.987) 4.177 7.235 ( -0.664 2.163 -2.178) 3.141 7.275 ( 1.084 1.887 -2.345) 3.199 7.283 ( 0.390 2.087 -2.123) 3.002 7.420 ( -2.330 0.497 -2.020) 3.124 7.488 ( -4.291 1.458 -1.589) 4.802 7.575 ( -0.312 0.360 -1.636) 1.704 7.626 ( 5.679 -0.397 -2.312) 6.144 7.751 ( -0.734 -4.809 -1.798) 5.186 7.788 ( 1.375 -3.894 -1.212) 4.304 7.830 ( 1.089 -2.956 0.202) 3.156 7.900 ( -0.024 1.495 3.066) 3.411 8.016 ( -2.020 2.833 -0.033) 3.479 8.030 ( 0.028 2.315 -0.945) 2.500 8.080 ( -2.156 1.247 -0.810) 2.619 8.135 ( 2.716 2.140 -2.270) 4.137 8.266 ( -3.705 -2.531 -3.112) 5.461 8.367 ( 3.116 -1.281 -2.122) 3.982 9.109 ( -0.101 0.454 0.300) 0.554 9.128 ( -0.473 0.589 0.153) 0.771 9.136 ( -0.222 0.012 -0.799) 0.830 9.157 ( 0.364 -0.207 -0.587) 0.721 ======================= Grid point 37 (14/28) ======================= q-point: ( 0.40 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.418 0.796 11.043) 11.080 0.624 ( -0.541 -0.997 11.738) 11.793 0.720 ( 1.276 0.853 4.903) 5.137 0.739 ( 0.999 1.284 11.919) 12.030 0.796 ( 1.255 6.303 4.697) 7.960 0.840 ( 0.874 -1.037 2.957) 3.254 0.874 ( 1.597 -0.325 3.096) 3.499 0.933 ( 4.614 -0.666 -0.159) 4.664 0.953 ( 0.226 3.130 -0.767) 3.230 1.034 ( 0.706 1.009 1.742) 2.133 1.048 ( -0.043 -1.660 0.299) 1.687 1.071 ( -3.891 -0.154 0.380) 3.913 1.100 ( -2.044 0.511 2.142) 3.004 1.124 ( -0.864 -3.547 -3.398) 4.987 1.162 ( 1.998 1.712 -2.534) 3.653 1.196 ( 0.145 -0.281 -3.869) 3.882 1.225 ( -0.195 -1.810 -1.619) 2.437 1.256 ( -1.385 1.490 -0.426) 2.078 1.283 ( -1.700 -1.117 -1.525) 2.542 1.294 ( 1.602 -1.591 -1.177) 2.546 1.325 ( 0.131 0.192 2.933) 2.943 1.330 ( -1.497 -0.342 -2.501) 2.934 1.409 ( -1.179 -1.636 -2.965) 3.586 1.434 ( 1.112 1.017 2.969) 3.330 1.463 ( -0.145 0.674 4.022) 4.081 1.489 ( -0.566 -0.357 1.747) 1.871 1.543 ( 2.696 1.874 2.064) 3.878 1.555 ( -0.507 0.168 0.446) 0.696 1.570 ( 0.380 1.359 2.541) 2.907 1.596 ( 0.582 0.309 3.261) 3.327 1.614 ( 0.565 -0.933 3.243) 3.421 1.651 ( -0.460 0.690 1.585) 1.789 1.655 ( 0.651 -0.470 -0.890) 1.198 1.681 ( 1.875 1.720 5.563) 6.117 1.701 ( -0.021 0.446 4.087) 4.111 1.720 ( -0.093 -0.051 6.353) 6.354 1.814 ( 0.441 -0.782 0.784) 1.192 1.824 ( -0.613 -0.947 -0.956) 1.478 1.835 ( -0.263 0.807 -0.587) 1.032 1.880 ( -0.465 0.475 -1.239) 1.406 1.894 ( -1.665 -0.314 1.022) 1.979 1.911 ( -1.558 -1.854 -0.137) 2.426 1.926 ( 1.646 1.701 2.559) 3.486 1.937 ( -1.757 -2.630 2.714) 4.168 1.972 ( 1.483 -1.056 2.361) 2.981 1.990 ( -1.822 0.530 1.959) 2.728 2.013 ( 0.167 0.100 0.850) 0.872 2.042 ( 0.429 0.511 2.794) 2.873 2.061 ( 0.261 -0.690 0.403) 0.840 2.074 ( -0.878 0.448 2.073) 2.295 2.090 ( -0.418 -1.106 1.881) 2.222 2.112 ( 0.272 0.125 -0.669) 0.733 2.134 ( 0.952 0.601 0.358) 1.182 2.150 ( 0.030 0.792 1.341) 1.557 2.170 ( 0.262 -1.386 -0.314) 1.445 2.197 ( -2.918 -1.438 1.590) 3.621 2.249 ( -0.103 -0.337 0.763) 0.841 2.283 ( 0.506 2.436 -0.784) 2.609 2.301 ( 0.792 -0.302 -0.363) 0.922 2.330 ( -1.668 -1.702 3.133) 3.936 2.367 ( 0.967 -1.807 -2.438) 3.185 2.377 ( -1.902 -0.149 -2.259) 2.957 2.401 ( -1.261 0.388 -2.046) 2.435 2.409 ( 0.952 -1.028 -1.292) 1.906 2.431 ( 0.042 1.085 -2.742) 2.950 2.465 ( -0.548 -0.147 -3.599) 3.644 2.485 ( 1.446 0.126 -1.205) 1.887 2.503 ( -0.766 -0.584 -1.702) 1.955 2.524 ( -0.864 -0.664 -1.518) 1.869 2.594 ( 0.675 0.676 3.198) 3.338 2.609 ( 0.218 -0.178 -0.740) 0.791 2.637 ( -0.761 0.583 -0.042) 0.959 2.646 ( -0.356 -0.890 -1.246) 1.572 2.668 ( -1.019 -1.215 0.297) 1.613 2.699 ( 1.814 1.969 0.705) 2.769 2.783 ( 3.039 -1.232 -2.804) 4.314 2.793 ( -2.220 3.104 -3.462) 5.153 2.815 ( 1.656 0.856 -3.052) 3.576 2.840 ( 0.795 -0.727 -1.762) 2.065 2.885 ( -0.918 -0.931 0.006) 1.308 2.909 ( -1.616 0.697 -3.319) 3.756 2.927 ( -0.722 -1.973 -0.934) 2.299 2.975 ( 0.372 0.462 0.585) 0.834 3.073 ( 1.424 1.829 1.306) 2.660 3.103 ( 0.298 -1.127 2.285) 2.565 3.114 ( -0.821 0.044 0.568) 1.000 3.326 ( -0.015 0.003 -4.333) 4.333 3.364 ( 0.240 0.245 -5.539) 5.549 3.381 ( 0.335 0.153 -4.884) 4.898 3.383 ( -0.021 0.152 -4.623) 4.625 3.539 ( 0.031 0.041 -0.935) 0.936 3.550 ( -0.946 -0.931 -0.982) 1.651 3.648 ( 0.004 -0.056 6.185) 6.185 3.698 ( -0.009 0.390 4.906) 4.921 3.700 ( 0.233 -0.102 4.911) 4.917 3.745 ( 0.227 0.209 4.691) 4.701 4.841 ( -0.038 0.097 28.021) 28.021 4.854 ( -1.516 -1.725 29.752) 29.840 5.337 ( 0.832 0.027 13.748) 13.773 5.369 ( -3.101 -1.832 12.202) 12.723 5.455 ( 0.855 0.070 1.300) 1.557 5.475 ( -1.374 -0.826 -0.317) 1.634 5.641 ( -0.450 -1.466 1.124) 1.901 5.649 ( -2.190 -1.355 0.397) 2.606 5.694 ( 2.897 2.340 11.217) 11.819 5.725 ( -0.647 0.035 11.420) 11.439 5.965 ( 2.530 2.736 2.379) 4.421 5.989 ( 0.294 0.562 2.800) 2.871 6.003 ( -0.259 0.202 1.469) 1.506 6.021 ( 0.414 -0.661 2.279) 2.408 6.308 ( -0.000 0.043 7.932) 7.932 6.388 ( -1.048 -1.035 9.897) 10.006 6.665 ( 0.555 1.014 -0.883) 1.455 6.675 ( 0.073 -0.519 -0.393) 0.655 6.758 ( 0.370 0.738 -2.081) 2.239 6.782 ( 0.707 -0.065 -0.712) 1.006 6.855 ( -2.685 -0.012 -1.466) 3.059 6.864 ( -1.183 -3.323 -1.906) 4.009 7.078 ( 0.897 0.727 -3.815) 3.986 7.097 ( 1.037 1.189 -2.587) 3.030 7.153 ( 0.955 0.171 -3.197) 3.341 7.161 ( -0.564 0.600 -2.641) 2.767 7.213 ( 1.704 1.872 -2.782) 3.761 7.265 ( 1.284 0.006 -1.479) 1.958 7.283 ( -1.951 0.232 -1.044) 2.225 7.292 ( 0.054 -1.218 -1.383) 1.844 7.496 ( 5.462 1.222 -3.593) 6.651 7.509 ( 0.555 4.571 -2.452) 5.217 7.580 ( -0.148 0.692 -2.258) 2.366 7.606 ( -1.303 -1.628 -1.836) 2.778 7.684 ( -2.052 -3.168 -2.350) 4.446 7.712 ( -3.381 -2.730 -1.994) 4.781 7.778 ( -1.862 -1.865 0.594) 2.702 7.920 ( 0.647 0.675 5.578) 5.656 8.054 ( 1.206 1.466 -0.503) 1.964 8.063 ( 0.620 0.201 -0.324) 0.728 8.117 ( 2.882 3.203 -3.167) 5.347 8.173 ( 0.225 -0.157 -1.984) 2.003 8.217 ( -1.464 -1.206 -4.118) 4.534 8.336 ( -1.525 -1.562 -0.603) 2.265 9.122 ( 0.570 0.502 -0.165) 0.777 9.127 ( 0.139 0.271 -0.058) 0.311 9.146 ( 0.138 0.303 -0.540) 0.634 9.149 ( -0.377 -0.615 -0.720) 1.020 ======================= Grid point 50 (15/28) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.000 0.000 12.202) 12.202 0.565 ( 0.000 -0.000 12.202) 12.202 0.705 ( 0.000 0.000 -2.884) 2.884 0.839 ( 0.000 0.000 5.736) 5.736 0.839 ( 0.000 0.000 5.736) 5.736 0.875 ( 0.000 0.000 0.422) 0.422 0.994 ( 0.000 0.000 4.974) 4.974 1.019 ( 0.000 0.000 -0.386) 0.386 1.019 ( 0.000 0.000 -0.386) 0.386 1.066 ( 0.000 0.000 1.489) 1.489 1.089 ( 0.000 0.000 -1.547) 1.547 1.089 ( 0.000 0.000 -1.547) 1.547 1.119 ( 0.000 0.000 6.387) 6.387 1.189 ( 0.000 -0.000 1.286) 1.286 1.220 ( 0.000 0.000 -0.896) 0.896 1.220 ( 0.000 0.000 -0.896) 0.896 1.233 ( -0.000 0.000 -1.772) 1.772 1.287 ( 0.000 0.000 6.356) 6.356 1.308 ( 0.000 0.000 -3.549) 3.549 1.332 ( 0.000 0.000 3.899) 3.899 1.332 ( -0.000 0.000 3.899) 3.899 1.359 ( 0.000 0.000 0.807) 0.807 1.473 ( 0.000 -0.000 -0.300) 0.300 1.473 ( 0.000 -0.000 -0.300) 0.300 1.489 ( 0.000 0.000 2.308) 2.308 1.496 ( -0.000 0.000 12.042) 12.042 1.515 ( 0.000 0.000 -2.486) 2.486 1.515 ( 0.000 0.000 -2.486) 2.486 1.567 ( 0.000 0.000 -0.091) 0.091 1.572 ( 0.000 0.000 5.455) 5.455 1.649 ( 0.000 0.000 3.254) 3.254 1.649 ( -0.000 0.000 3.254) 3.254 1.704 ( -0.000 0.000 4.533) 4.533 1.704 ( 0.000 -0.000 4.533) 4.533 1.806 ( 0.000 -0.000 3.487) 3.487 1.867 ( 0.000 0.000 3.777) 3.777 1.882 ( 0.000 0.000 5.494) 5.494 1.893 ( -0.000 0.000 -0.282) 0.282 1.893 ( 0.000 0.000 -0.282) 0.282 1.898 ( -0.000 0.000 1.121) 1.121 1.905 ( 0.000 0.000 -2.917) 2.917 1.928 ( 0.000 0.000 -1.424) 1.424 1.928 ( 0.000 0.000 -1.424) 1.424 1.943 ( 0.000 0.000 1.842) 1.842 1.958 ( 0.000 0.000 2.680) 2.680 2.011 ( 0.000 0.000 -0.310) 0.310 2.022 ( -0.000 0.000 2.525) 2.525 2.062 ( 0.000 0.000 -1.932) 1.932 2.062 ( 0.000 0.000 -1.932) 1.932 2.099 ( 0.000 0.000 -0.884) 0.884 2.099 ( 0.000 0.000 -0.884) 0.884 2.169 ( -0.000 0.000 -1.223) 1.223 2.169 ( 0.000 0.000 -1.223) 1.223 2.175 ( -0.000 0.000 -1.396) 1.396 2.206 ( 0.000 0.000 0.889) 0.889 2.282 ( -0.000 0.000 -0.942) 0.942 2.282 ( -0.000 0.000 -0.942) 0.942 2.299 ( 0.000 -0.000 -3.597) 3.597 2.331 ( -0.000 0.000 -3.190) 3.190 2.331 ( 0.000 0.000 -3.190) 3.190 2.351 ( 0.000 0.000 -2.528) 2.528 2.409 ( 0.000 0.000 1.591) 1.591 2.409 ( 0.000 0.000 1.591) 1.591 2.410 ( 0.000 0.000 -4.571) 4.571 2.413 ( 0.000 0.000 2.231) 2.231 2.431 ( 0.000 0.000 -2.689) 2.689 2.461 ( 0.000 -0.000 -1.083) 1.083 2.517 ( 0.000 0.000 1.044) 1.044 2.517 ( 0.000 -0.000 1.044) 1.044 2.529 ( 0.000 0.000 1.562) 1.562 2.576 ( 0.000 0.000 2.471) 2.471 2.586 ( 0.000 0.000 -7.126) 7.126 2.632 ( 0.000 0.000 1.199) 1.199 2.632 ( 0.000 0.000 1.199) 1.199 2.687 ( 0.000 0.000 -1.828) 1.828 2.687 ( 0.000 0.000 -1.828) 1.828 2.731 ( 0.000 0.000 -4.099) 4.099 2.773 ( 0.000 0.000 -3.662) 3.662 2.804 ( -0.000 0.000 -1.569) 1.569 2.804 ( -0.000 0.000 -1.569) 1.569 2.826 ( -0.000 0.000 -2.715) 2.715 2.973 ( 0.000 -0.000 3.684) 3.684 3.036 ( 0.000 0.000 7.057) 7.057 3.070 ( -0.000 -0.000 -2.122) 2.122 3.174 ( 0.000 0.000 2.013) 2.013 3.174 ( 0.000 0.000 2.013) 2.013 3.264 ( 0.000 -0.000 1.089) 1.089 3.272 ( -0.000 -0.000 -2.304) 2.304 3.302 ( -0.000 -0.000 -2.446) 2.446 3.302 ( 0.000 -0.000 -2.446) 2.446 3.476 ( 0.000 -0.000 -2.302) 2.302 3.530 ( -0.000 0.000 -4.666) 4.666 3.751 ( 0.000 0.000 3.060) 3.060 3.751 ( 0.000 0.000 3.060) 3.060 3.780 ( 0.000 0.000 3.940) 3.940 3.802 ( 0.000 0.000 2.566) 2.566 5.255 ( 0.000 0.000 -2.176) 2.176 5.482 ( -0.000 0.000 26.308) 26.308 5.586 ( 0.000 0.000 7.112) 7.112 5.586 ( -0.000 -0.000 7.112) 7.112 5.617 ( 0.000 0.000 -1.466) 1.466 5.759 ( 0.000 0.000 4.914) 4.914 5.759 ( 0.000 0.000 4.914) 4.914 5.794 ( 0.000 0.000 2.183) 2.183 5.794 ( 0.000 0.000 2.183) 2.183 5.878 ( -0.000 0.000 -0.475) 0.475 6.046 ( 0.000 0.000 7.700) 7.700 6.133 ( 0.000 -0.000 8.399) 8.399 6.162 ( 0.000 0.000 17.132) 17.132 6.162 ( 0.000 0.000 17.132) 17.132 6.336 ( 0.000 0.000 10.968) 10.968 6.503 ( 0.000 0.000 -5.064) 5.064 6.672 ( 0.000 0.000 0.458) 0.458 6.672 ( 0.000 0.000 0.458) 0.458 6.750 ( 0.000 0.000 10.980) 10.980 6.785 ( -0.000 0.000 -1.374) 1.374 6.785 ( 0.000 0.000 -1.374) 1.374 6.811 ( 0.000 -0.000 -14.046) 14.046 6.936 ( 0.000 -0.000 -1.887) 1.887 7.045 ( 0.000 0.000 -0.548) 0.548 7.047 ( 0.000 0.000 -3.869) 3.869 7.143 ( -0.000 0.000 -3.352) 3.352 7.147 ( -0.000 0.000 -6.045) 6.045 7.147 ( 0.000 0.000 -6.045) 6.045 7.188 ( 0.000 0.000 -1.415) 1.415 7.232 ( 0.000 0.000 -2.360) 2.360 7.232 ( 0.000 0.000 -2.360) 2.360 7.376 ( 0.000 0.000 0.806) 0.806 7.577 ( 0.000 -0.000 0.759) 0.759 7.764 ( -0.000 0.000 -3.709) 3.709 7.797 ( 0.000 0.000 -1.424) 1.424 7.845 ( 0.000 0.000 -0.727) 0.727 7.845 ( 0.000 0.000 -0.727) 0.727 7.897 ( -0.000 0.000 1.165) 1.165 7.897 ( -0.000 0.000 1.165) 1.165 7.974 ( 0.000 0.000 -0.019) 0.019 8.089 ( 0.000 0.000 -4.031) 4.031 8.089 ( 0.000 0.000 -4.031) 4.031 8.131 ( -0.000 0.000 4.812) 4.812 8.360 ( 0.000 0.000 -5.649) 5.649 9.116 ( 0.000 0.000 0.293) 0.293 9.116 ( 0.000 0.000 0.293) 0.293 9.121 ( 0.000 -0.000 0.889) 0.889 9.164 ( 0.000 -0.000 -0.468) 0.468 ======================= Grid point 51 (16/28) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 3.043 2.034 10.313) 10.944 0.618 ( 5.033 -2.403 9.419) 10.947 0.704 ( -0.101 -0.056 -2.203) 2.206 0.833 ( 0.147 0.619 5.144) 5.183 0.859 ( 2.058 -0.083 5.324) 5.709 0.869 ( -1.363 0.611 0.792) 1.690 0.976 ( -1.208 -0.281 3.256) 3.484 1.018 ( -0.812 -0.115 -0.617) 1.027 1.030 ( -0.650 -0.699 1.895) 2.121 1.065 ( 0.266 -0.025 1.884) 1.903 1.075 ( 0.744 -1.053 1.468) 1.954 1.098 ( 0.956 2.153 -2.440) 3.392 1.120 ( -0.751 -0.100 3.246) 3.333 1.144 ( -3.619 -0.574 -0.342) 3.681 1.190 ( -1.978 -1.079 -0.922) 2.435 1.209 ( 0.063 -0.260 0.653) 0.705 1.235 ( -3.171 2.304 0.374) 3.938 1.279 ( 0.447 -0.486 2.141) 2.240 1.286 ( -2.231 -1.017 -1.720) 2.995 1.332 ( 1.085 0.829 1.235) 1.841 1.366 ( 0.333 0.523 -0.065) 0.623 1.386 ( 4.351 -0.956 4.857) 6.591 1.473 ( -0.578 -0.378 1.686) 1.821 1.476 ( -0.957 -0.210 1.317) 1.642 1.492 ( 1.109 -0.501 5.107) 5.250 1.499 ( 1.055 2.455 -0.328) 2.692 1.517 ( -0.607 -1.870 -0.264) 1.983 1.532 ( 1.912 -0.552 2.817) 3.449 1.555 ( -0.795 1.082 3.784) 4.015 1.607 ( 2.994 -0.314 0.049) 3.011 1.651 ( 0.500 -0.782 2.200) 2.388 1.678 ( 2.137 0.264 5.624) 6.022 1.701 ( 0.205 0.612 4.655) 4.700 1.712 ( 0.384 0.848 4.779) 4.869 1.796 ( -1.492 0.829 2.076) 2.688 1.835 ( -2.649 -0.595 0.872) 2.852 1.840 ( -2.353 0.357 1.014) 2.587 1.859 ( -1.220 0.054 2.129) 2.455 1.885 ( 0.119 -0.256 2.187) 2.205 1.902 ( -0.595 -1.631 -0.033) 1.737 1.908 ( 0.393 -0.433 -1.540) 1.647 1.920 ( -0.270 1.442 0.436) 1.531 1.935 ( 0.417 -0.822 3.205) 3.335 1.951 ( -1.443 -0.371 0.405) 1.544 1.978 ( 2.438 0.163 0.739) 2.552 2.019 ( -0.076 -1.605 0.395) 1.655 2.028 ( 1.930 3.667 -0.301) 4.155 2.061 ( -0.008 -1.290 -0.507) 1.386 2.078 ( 0.141 -0.655 -1.716) 1.842 2.111 ( 0.498 -0.316 0.202) 0.623 2.114 ( -0.265 0.563 1.514) 1.637 2.150 ( 1.007 -0.100 -1.848) 2.107 2.156 ( -0.164 -0.358 -1.249) 1.310 2.187 ( 0.504 0.734 -0.215) 0.916 2.216 ( -2.307 1.416 -1.344) 3.022 2.235 ( -1.490 0.034 -0.519) 1.578 2.267 ( -1.941 -1.236 -1.399) 2.693 2.298 ( 0.273 0.124 -2.995) 3.010 2.317 ( -1.573 -0.813 0.093) 1.773 2.338 ( -1.780 0.481 -1.054) 2.124 2.347 ( -1.991 -0.823 -2.289) 3.143 2.352 ( 1.378 -0.125 -1.879) 2.334 2.379 ( -3.005 0.300 0.380) 3.044 2.401 ( -0.868 1.734 -0.129) 1.944 2.445 ( 1.530 0.034 -2.274) 2.741 2.460 ( -0.011 -2.566 0.664) 2.650 2.477 ( 1.377 0.664 -1.714) 2.297 2.492 ( 1.443 0.609 -0.234) 1.584 2.529 ( 1.060 1.543 -0.038) 1.873 2.540 ( -2.371 -0.212 -4.084) 4.728 2.572 ( 0.702 -0.536 1.074) 1.390 2.591 ( 1.850 -0.511 1.103) 2.214 2.640 ( 0.308 -0.880 0.988) 1.359 2.653 ( -0.483 1.062 -0.963) 1.513 2.677 ( -0.906 -0.861 -2.044) 2.396 2.683 ( 0.966 -0.101 -1.214) 1.555 2.728 ( -0.399 -0.061 -2.262) 2.298 2.746 ( -0.931 1.197 -2.849) 3.227 2.803 ( 0.400 -0.704 -3.174) 3.275 2.822 ( -0.356 0.600 -2.535) 2.629 2.851 ( 2.907 -0.240 -2.674) 3.957 2.976 ( -0.467 0.032 3.550) 3.581 3.039 ( 0.561 -0.148 6.190) 6.217 3.071 ( 0.310 0.104 -2.442) 2.464 3.146 ( -1.916 -0.893 2.700) 3.429 3.165 ( -0.958 1.075 2.256) 2.677 3.268 ( -0.223 -0.241 -3.406) 3.422 3.289 ( 1.495 0.210 0.627) 1.634 3.298 ( -0.242 -0.307 -2.617) 2.646 3.306 ( 0.397 0.127 -1.431) 1.490 3.487 ( 1.056 0.067 -2.147) 2.394 3.529 ( -0.137 -0.050 -4.141) 4.144 3.753 ( 0.237 0.221 3.330) 3.346 3.757 ( 0.481 -0.243 3.128) 3.174 3.782 ( 0.209 0.023 3.518) 3.524 3.801 ( -0.169 -0.005 2.488) 2.494 5.273 ( 1.898 0.060 -2.024) 2.776 5.437 ( -2.717 -0.889 23.055) 23.232 5.506 ( -5.327 1.150 0.576) 5.480 5.643 ( 3.581 0.405 5.975) 6.978 5.668 ( -1.520 -0.987 6.672) 6.914 5.678 ( -4.066 0.264 6.957) 8.062 5.757 ( -1.195 -0.158 1.609) 2.010 5.808 ( 2.760 3.263 8.436) 9.457 5.817 ( 4.043 -3.375 7.204) 8.924 5.875 ( -1.360 0.433 1.754) 2.261 6.047 ( -1.038 0.115 8.395) 8.460 6.061 ( -2.283 1.088 12.606) 12.857 6.122 ( -4.019 -6.313 16.648) 18.253 6.152 ( -2.777 4.970 10.437) 11.889 6.411 ( 5.794 0.022 9.200) 10.872 6.517 ( 1.309 -0.001 -5.514) 5.667 6.671 ( -0.408 -0.685 1.368) 1.583 6.679 ( 0.259 0.423 0.628) 0.800 6.742 ( 0.063 0.678 7.063) 7.096 6.770 ( -0.766 1.059 -1.445) 1.949 6.822 ( 2.588 -3.427 -4.002) 5.870 6.838 ( 1.731 1.626 -9.045) 9.351 6.940 ( 0.268 -0.228 -2.182) 2.210 7.044 ( -0.389 0.350 -2.860) 2.908 7.059 ( 1.487 -0.383 -0.736) 1.703 7.092 ( -3.974 0.878 -2.959) 5.032 7.132 ( -0.804 -0.825 -3.004) 3.218 7.160 ( 0.357 0.633 -4.501) 4.559 7.160 ( 0.755 0.283 -5.952) 6.006 7.225 ( -0.919 0.029 -3.031) 3.167 7.335 ( 6.110 -0.668 -1.755) 6.392 7.375 ( 0.144 0.169 -0.088) 0.238 7.563 ( -1.143 0.089 -0.121) 1.153 7.698 ( -6.329 -0.964 -2.089) 6.735 7.792 ( 0.687 2.271 -1.892) 3.034 7.842 ( -0.465 -1.268 -0.558) 1.461 7.852 ( 0.143 0.191 -0.715) 0.754 7.886 ( -1.179 -0.258 0.913) 1.514 7.914 ( 1.669 -0.407 -0.940) 1.958 8.000 ( 1.739 1.186 1.178) 2.412 8.063 ( -1.706 -1.833 -2.688) 3.674 8.117 ( 1.720 1.865 -1.206) 2.809 8.151 ( 2.287 -0.849 0.593) 2.511 8.345 ( -1.601 0.016 -5.368) 5.602 9.117 ( 0.120 0.059 0.362) 0.385 9.118 ( 0.212 -0.153 0.431) 0.504 9.124 ( 0.265 0.110 0.366) 0.465 9.158 ( -0.568 -0.015 -0.492) 0.751 ======================= Grid point 52 (17/28) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 3.469 1.157 4.454) 5.763 0.695 ( 0.125 0.055 -0.674) 0.688 0.725 ( 4.606 -3.199 4.982) 7.501 0.811 ( -4.134 2.612 2.348) 5.425 0.860 ( 2.462 1.538 5.527) 6.243 0.918 ( 2.824 -1.284 3.775) 4.886 0.926 ( -2.935 -1.405 5.692) 6.557 0.976 ( -1.985 0.571 0.165) 2.072 1.039 ( -1.497 0.595 -0.168) 1.619 1.049 ( -3.483 -0.796 -1.103) 3.739 1.073 ( 2.486 0.346 2.577) 3.598 1.107 ( 1.325 -1.487 0.342) 2.021 1.126 ( 0.341 0.064 2.531) 2.555 1.132 ( 2.078 1.328 -2.094) 3.235 1.164 ( -1.187 -2.076 2.120) 3.196 1.181 ( -2.884 2.574 -0.007) 3.866 1.217 ( 0.887 2.073 1.420) 2.664 1.244 ( -2.219 -0.659 3.163) 3.919 1.259 ( 0.625 -2.678 -1.919) 3.353 1.326 ( -4.558 -0.091 -0.401) 4.577 1.399 ( 4.590 1.311 -0.492) 4.798 1.446 ( 1.739 -0.762 0.941) 2.119 1.461 ( -0.371 0.957 0.837) 1.325 1.471 ( 0.609 -0.915 1.001) 1.487 1.478 ( -2.928 -1.479 1.608) 3.654 1.500 ( -1.358 1.073 -0.272) 1.752 1.522 ( 1.300 1.705 3.618) 4.205 1.541 ( -0.376 -1.372 2.908) 3.237 1.587 ( 2.562 -0.884 2.472) 3.668 1.620 ( -0.631 -1.079 2.463) 2.762 1.679 ( -0.354 2.665 3.224) 4.198 1.690 ( -0.146 0.010 2.727) 2.731 1.719 ( 3.127 2.738 4.491) 6.119 1.737 ( 1.737 -2.070 5.667) 6.278 1.784 ( 0.139 0.685 0.851) 1.102 1.793 ( -1.338 -0.072 0.276) 1.368 1.835 ( 0.992 -0.376 1.670) 1.978 1.847 ( -0.295 -1.358 2.570) 2.921 1.873 ( -1.126 -0.356 -0.472) 1.272 1.889 ( -1.484 0.354 -0.739) 1.696 1.905 ( 0.476 -0.298 2.412) 2.477 1.919 ( -0.589 0.534 -0.344) 0.866 1.939 ( 0.787 -0.438 1.004) 1.349 1.970 ( 3.833 -0.645 2.787) 4.783 1.983 ( -3.338 0.786 -0.852) 3.533 2.020 ( -0.256 -0.328 2.141) 2.181 2.052 ( 0.253 2.287 0.604) 2.379 2.055 ( -0.033 -1.148 0.405) 1.218 2.080 ( 1.003 -1.756 0.156) 2.028 2.096 ( 0.172 -0.421 -2.002) 2.053 2.132 ( -0.240 -0.499 2.090) 2.162 2.136 ( -1.395 0.748 -2.298) 2.790 2.156 ( -0.206 0.539 1.247) 1.374 2.189 ( -2.769 1.222 1.384) 3.328 2.201 ( 0.563 0.405 0.412) 0.807 2.203 ( 0.325 0.308 2.196) 2.241 2.249 ( -0.471 0.904 -1.031) 1.450 2.271 ( -0.591 -2.491 -0.206) 2.568 2.289 ( -0.541 -2.545 -3.369) 4.257 2.308 ( -1.984 2.605 0.265) 3.285 2.330 ( -0.398 0.549 -1.227) 1.401 2.343 ( -1.203 -0.189 -2.301) 2.604 2.375 ( 1.356 -0.651 -2.377) 2.813 2.401 ( -0.164 0.860 -2.212) 2.379 2.450 ( 1.179 0.192 -1.353) 1.805 2.477 ( 0.988 -1.034 1.096) 1.801 2.484 ( -0.350 0.532 -1.854) 1.960 2.501 ( -1.921 -0.501 -1.481) 2.476 2.532 ( 1.672 1.752 -0.480) 2.468 2.553 ( 0.229 -0.172 -0.401) 0.493 2.574 ( 0.724 -1.208 -1.305) 1.920 2.602 ( -1.658 1.084 -2.467) 3.164 2.629 ( 0.563 -2.064 -2.035) 2.952 2.640 ( -0.801 0.509 -1.755) 1.995 2.682 ( 1.482 -1.300 0.201) 1.982 2.712 ( -0.169 0.943 0.076) 0.962 2.716 ( 0.302 1.361 -0.774) 1.595 2.735 ( -0.565 -0.424 -1.056) 1.271 2.814 ( 0.460 0.289 -4.550) 4.582 2.818 ( 0.059 0.063 -3.686) 3.687 2.899 ( 2.346 -0.619 -1.230) 2.720 2.944 ( -2.451 0.380 1.825) 3.079 3.062 ( 1.560 -0.592 4.393) 4.700 3.079 ( 0.050 0.398 -0.161) 0.432 3.124 ( -0.210 -0.948 2.342) 2.536 3.140 ( -1.551 1.209 1.931) 2.756 3.270 ( 0.478 -0.072 -4.229) 4.257 3.284 ( -0.838 -0.160 -3.613) 3.713 3.312 ( 0.493 -0.121 0.374) 0.630 3.313 ( 0.260 0.156 0.073) 0.312 3.509 ( 1.088 0.224 -2.236) 2.497 3.523 ( -0.497 -0.205 -3.021) 3.068 3.759 ( 0.295 0.320 3.743) 3.768 3.762 ( 0.007 -0.353 3.638) 3.655 3.789 ( 0.461 0.048 2.564) 2.606 3.796 ( -0.324 -0.022 2.322) 2.344 5.324 ( 3.524 0.471 -1.371) 3.810 5.398 ( -3.639 -2.781 4.785) 6.624 5.433 ( 0.268 2.381 15.768) 15.949 5.508 ( -7.171 0.194 16.756) 18.227 5.690 ( 1.798 2.460 0.575) 3.101 5.723 ( -1.839 -1.561 0.300) 2.431 5.750 ( 4.312 -3.517 8.529) 10.184 5.825 ( -3.523 1.931 5.945) 7.176 5.883 ( 4.518 4.748 9.396) 11.456 5.911 ( 4.832 -3.387 12.735) 14.036 5.992 ( -3.267 -0.845 11.440) 11.928 6.035 ( -4.775 -2.098 16.606) 17.406 6.067 ( 0.734 -0.215 7.463) 7.502 6.093 ( -2.457 2.172 7.677) 8.348 6.503 ( 3.679 0.226 3.544) 5.113 6.536 ( 0.150 -0.081 -4.186) 4.190 6.658 ( -0.398 -0.849 3.237) 3.370 6.669 ( -1.150 0.756 0.616) 1.507 6.756 ( 1.028 1.094 4.346) 4.598 6.765 ( 0.064 -0.329 2.595) 2.617 6.853 ( 0.526 -0.942 -6.090) 6.184 6.857 ( 0.405 -0.170 -7.602) 7.615 6.951 ( 1.469 -1.913 -1.246) 2.715 7.000 ( -3.360 2.222 -0.753) 4.098 7.082 ( 1.600 1.900 -4.397) 5.051 7.095 ( 1.408 -0.690 -2.250) 2.742 7.125 ( 0.482 -2.082 -3.695) 4.268 7.151 ( -1.001 -0.015 -3.354) 3.500 7.179 ( 0.468 1.275 -4.531) 4.731 7.197 ( -1.771 -0.049 -3.769) 4.165 7.400 ( 2.801 1.392 -1.795) 3.606 7.422 ( 2.322 -1.798 -1.979) 3.541 7.544 ( -0.597 -0.047 -1.307) 1.437 7.581 ( -5.162 -0.280 -1.837) 5.486 7.809 ( 1.249 2.676 -0.851) 3.073 7.840 ( -1.510 -2.155 -0.498) 2.678 7.845 ( 0.696 -0.462 -0.013) 0.836 7.862 ( -0.968 0.344 0.245) 1.057 7.949 ( 2.064 -0.375 -2.426) 3.207 7.991 ( -2.276 0.789 -2.260) 3.303 8.073 ( 2.361 -1.093 1.491) 2.998 8.114 ( -1.566 0.854 2.374) 2.969 8.224 ( 4.523 -0.242 -3.656) 5.821 8.299 ( -3.381 0.085 -4.616) 5.722 9.120 ( 0.157 -0.139 0.373) 0.427 9.121 ( 0.041 0.053 0.465) 0.470 9.131 ( 0.614 0.170 -0.219) 0.673 9.145 ( -0.793 -0.084 -0.467) 0.924 ======================= Grid point 56 (18/28) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 3.823 2.162 6.902) 8.181 0.688 ( 3.907 7.166 9.415) 12.460 0.709 ( 0.935 0.877 -1.895) 2.288 0.831 ( 0.496 -1.384 3.716) 3.996 0.844 ( 0.162 -0.045 4.899) 4.902 0.893 ( 1.831 0.437 1.743) 2.565 0.969 ( -1.013 -0.506 3.839) 4.002 1.016 ( -0.325 -0.103 -2.194) 2.220 1.033 ( -2.369 1.249 0.066) 2.679 1.047 ( -0.548 -1.983 3.326) 3.911 1.078 ( 0.468 0.239 2.651) 2.703 1.092 ( -0.025 -1.550 3.434) 3.768 1.112 ( -1.357 -0.341 -1.486) 2.042 1.152 ( -2.085 0.973 -0.971) 2.497 1.155 ( 0.384 -2.283 -1.251) 2.632 1.190 ( -1.821 -3.062 3.684) 5.124 1.234 ( -2.362 0.791 -0.382) 2.520 1.263 ( -0.136 -0.169 -0.667) 0.702 1.265 ( 2.299 -1.771 0.967) 3.059 1.339 ( -2.744 0.139 -0.548) 2.802 1.362 ( 0.386 -0.890 1.184) 1.530 1.429 ( 1.214 2.317 1.537) 3.034 1.455 ( -1.105 -1.561 0.374) 1.948 1.463 ( -0.277 -0.944 -1.729) 1.989 1.497 ( 0.762 0.685 2.668) 2.858 1.509 ( 1.012 2.272 6.039) 6.531 1.535 ( -0.298 -0.673 0.923) 1.180 1.544 ( 1.014 0.780 3.630) 3.849 1.571 ( 0.928 2.153 -0.022) 2.344 1.608 ( 1.524 0.568 2.955) 3.373 1.641 ( -2.211 -0.508 1.950) 2.991 1.673 ( 1.455 -1.120 3.494) 3.947 1.709 ( 2.156 1.582 5.059) 5.723 1.733 ( 1.465 0.347 4.422) 4.672 1.778 ( -0.784 -1.777 1.787) 2.639 1.816 ( -2.013 -1.334 2.476) 3.459 1.839 ( 0.178 -0.093 1.420) 1.434 1.868 ( 0.781 -0.315 1.860) 2.042 1.873 ( -1.708 0.875 0.486) 1.980 1.899 ( -0.242 -1.057 1.955) 2.236 1.910 ( -0.492 0.751 0.074) 0.901 1.912 ( -0.650 1.650 0.837) 1.961 1.945 ( 0.759 -1.686 2.322) 2.968 1.954 ( -0.575 0.827 -0.177) 1.022 1.990 ( 0.357 0.952 0.373) 1.083 1.994 ( 1.727 0.523 0.395) 1.847 2.040 ( 0.742 0.303 -0.550) 0.972 2.057 ( -0.602 -0.228 -1.837) 1.946 2.105 ( -0.599 0.468 -0.425) 0.871 2.117 ( 0.081 0.644 2.429) 2.514 2.126 ( -0.294 0.126 0.898) 0.954 2.143 ( 0.456 0.069 -2.034) 2.086 2.153 ( 0.414 0.296 -1.537) 1.619 2.168 ( -0.703 -1.457 1.405) 2.143 2.197 ( -0.924 -3.886 -0.503) 4.026 2.227 ( -0.323 -0.778 -0.995) 1.304 2.258 ( -1.962 -0.840 -1.071) 2.388 2.279 ( -0.513 -0.435 -1.794) 1.916 2.307 ( -1.970 1.101 -1.802) 2.888 2.323 ( -0.328 -1.594 -1.191) 2.017 2.340 ( -1.361 -0.022 -1.248) 1.847 2.365 ( -0.983 0.471 -2.094) 2.360 2.388 ( 1.532 -1.637 -0.558) 2.311 2.401 ( 2.012 -2.234 1.449) 3.338 2.430 ( -1.668 1.080 -2.973) 3.575 2.453 ( -1.983 1.314 -0.003) 2.379 2.480 ( 0.811 -0.515 -0.246) 0.992 2.496 ( -0.914 -1.466 -2.422) 2.975 2.523 ( 0.339 -0.183 -1.417) 1.469 2.544 ( 1.957 0.075 -1.690) 2.587 2.561 ( -0.596 0.087 1.414) 1.537 2.604 ( 0.026 1.641 0.198) 1.653 2.646 ( 0.412 0.384 -0.095) 0.571 2.659 ( -1.289 0.600 -2.308) 2.711 2.682 ( 2.082 0.515 0.066) 2.146 2.690 ( -0.522 0.711 -1.765) 1.973 2.725 ( 0.022 0.285 -1.316) 1.347 2.753 ( 1.636 -0.893 -2.418) 3.053 2.807 ( -0.109 -0.071 -3.678) 3.680 2.820 ( 0.139 0.045 -2.708) 2.712 2.858 ( 0.579 1.329 -2.127) 2.574 2.972 ( -0.851 -1.080 2.877) 3.189 3.045 ( 0.417 0.936 5.316) 5.414 3.075 ( 0.791 0.516 -2.342) 2.525 3.121 ( -1.787 -1.140 3.579) 4.159 3.169 ( 0.235 -0.895 1.986) 2.191 3.264 ( -0.448 -0.160 -3.620) 3.651 3.290 ( -0.861 -0.380 -2.102) 2.303 3.299 ( 0.773 0.592 -0.740) 1.223 3.311 ( 0.439 0.317 -1.280) 1.390 3.495 ( 0.846 0.667 -1.888) 2.174 3.530 ( 0.048 0.192 -3.382) 3.388 3.754 ( 0.227 0.025 3.777) 3.784 3.763 ( 0.340 0.611 2.859) 2.943 3.782 ( 0.073 0.004 3.337) 3.338 3.802 ( 0.118 0.130 2.361) 2.368 5.287 ( 1.515 1.284 -1.695) 2.611 5.399 ( -3.350 -2.069 16.548) 17.010 5.520 ( -0.486 -2.132 6.776) 7.120 5.594 ( 0.134 0.077 5.745) 5.747 5.617 ( -5.328 -6.390 11.939) 14.552 5.715 ( -3.203 -1.853 1.462) 3.978 5.731 ( 0.267 2.958 3.955) 4.946 5.784 ( 2.610 0.257 8.830) 9.211 5.868 ( -0.561 -1.958 3.142) 3.744 5.901 ( 4.662 5.433 10.109) 12.387 6.007 ( -4.210 -4.186 16.098) 17.158 6.051 ( -0.308 0.235 7.576) 7.586 6.075 ( -1.023 0.303 10.256) 10.311 6.203 ( 0.609 -0.576 11.251) 11.282 6.436 ( 3.039 2.838 8.951) 9.869 6.526 ( 0.892 0.900 -5.654) 5.795 6.663 ( -0.991 -0.208 1.933) 2.182 6.687 ( 0.448 0.232 1.806) 1.875 6.735 ( 0.076 -1.799 3.425) 3.870 6.777 ( 1.414 -0.204 2.090) 2.531 6.803 ( -1.695 1.682 -7.497) 7.868 6.867 ( 0.218 0.558 -7.228) 7.252 6.948 ( 0.707 1.590 -1.347) 2.200 7.019 ( -0.863 -1.574 -1.149) 2.131 7.061 ( -0.169 -1.641 -5.444) 5.688 7.085 ( 1.423 1.719 -0.902) 2.407 7.137 ( -1.467 0.353 -3.776) 4.066 7.170 ( 1.196 0.355 -3.999) 4.189 7.181 ( 2.438 1.236 -5.354) 6.011 7.239 ( 0.637 -0.004 -2.706) 2.780 7.362 ( 2.116 4.205 -1.810) 5.043 7.373 ( 0.471 -0.309 -0.667) 0.873 7.552 ( -0.822 -0.985 -0.735) 1.478 7.678 ( -5.455 -1.956 -1.993) 6.128 7.736 ( -0.020 -4.886 -1.312) 5.059 7.807 ( -2.605 -2.273 -0.874) 3.566 7.849 ( -1.428 -0.143 -0.125) 1.441 7.907 ( 2.512 2.132 -1.176) 3.498 7.969 ( 1.181 3.622 1.012) 3.942 7.996 ( 2.265 -1.349 0.355) 2.660 8.078 ( -2.106 2.621 -1.330) 3.615 8.117 ( 3.691 -1.777 -2.780) 4.951 8.153 ( -0.724 1.444 0.725) 1.771 8.334 ( -1.233 -1.283 -5.043) 5.348 9.115 ( 0.021 0.087 0.523) 0.530 9.121 ( 0.127 0.215 0.215) 0.330 9.127 ( 0.398 0.190 0.125) 0.458 9.154 ( -0.474 -0.422 -0.512) 0.816 ======================= Grid point 57 (19/28) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 0.979 0.023 1.140) 1.502 0.729 ( 3.026 4.926 1.080) 5.881 0.762 ( 2.520 5.059 5.682) 8.014 0.841 ( 0.190 -1.740 4.201) 4.551 0.864 ( -0.404 0.176 2.474) 2.513 0.911 ( 0.863 2.233 2.436) 3.415 0.943 ( -0.535 1.803 4.950) 5.295 0.983 ( -0.845 0.690 -1.140) 1.578 1.026 ( -3.554 -0.238 1.639) 3.921 1.042 ( 0.688 -2.799 1.447) 3.226 1.066 ( 0.054 -0.448 3.983) 4.008 1.080 ( 1.069 -0.685 0.254) 1.295 1.095 ( 0.435 -2.195 3.216) 3.918 1.124 ( -1.942 -0.396 -2.610) 3.277 1.166 ( 0.992 -1.885 0.844) 2.291 1.178 ( 0.951 0.810 1.322) 1.819 1.228 ( -2.177 -0.694 -1.715) 2.857 1.239 ( -1.814 1.547 2.488) 3.446 1.276 ( 0.578 1.103 1.462) 1.920 1.328 ( -0.803 -0.826 0.244) 1.177 1.341 ( 1.904 -3.753 0.209) 4.213 1.422 ( -3.274 -3.294 -0.048) 4.645 1.440 ( 0.753 -0.903 -0.010) 1.176 1.459 ( -0.096 -1.917 -1.606) 2.503 1.478 ( -1.758 1.057 0.762) 2.188 1.515 ( -0.412 0.871 -0.203) 0.985 1.550 ( 1.691 -0.076 2.306) 2.860 1.563 ( -0.075 0.837 2.590) 2.723 1.581 ( 0.756 2.886 1.694) 3.430 1.619 ( 1.154 0.061 4.528) 4.673 1.650 ( -0.095 -2.429 1.487) 2.849 1.699 ( 0.577 -1.699 3.699) 4.111 1.744 ( -0.140 1.591 3.444) 3.796 1.749 ( 0.689 0.287 3.528) 3.606 1.780 ( 0.174 1.324 3.515) 3.761 1.796 ( 2.659 -1.115 0.693) 2.965 1.820 ( -2.603 0.408 2.793) 3.839 1.854 ( 0.811 1.082 2.498) 2.841 1.880 ( -0.770 -0.365 0.876) 1.222 1.893 ( -0.011 1.972 -0.039) 1.972 1.909 ( 1.240 1.230 -1.326) 2.193 1.918 ( 0.432 -0.802 1.976) 2.176 1.937 ( -0.791 0.664 2.028) 2.276 1.980 ( 1.796 1.420 2.213) 3.184 1.996 ( 0.355 -0.587 0.775) 1.035 2.031 ( -1.112 0.419 -0.161) 1.199 2.033 ( -0.171 0.499 2.686) 2.737 2.047 ( 0.924 -1.272 -1.690) 2.308 2.086 ( -0.445 -0.954 -0.110) 1.059 2.090 ( -0.625 0.453 -0.409) 0.874 2.116 ( -0.438 -0.481 1.507) 1.642 2.142 ( -0.742 0.062 -1.292) 1.492 2.157 ( -0.745 -1.776 0.938) 2.142 2.167 ( -0.989 -1.838 0.717) 2.207 2.181 ( -0.018 -2.013 0.593) 2.099 2.233 ( -2.240 2.619 1.533) 3.772 2.240 ( 0.429 -0.501 1.036) 1.228 2.261 ( 1.250 0.111 -1.608) 2.040 2.269 ( -0.441 0.308 -3.577) 3.617 2.321 ( 0.928 -0.800 -2.250) 2.562 2.334 ( -1.496 -0.041 -1.664) 2.238 2.351 ( -0.948 -0.141 -1.647) 1.906 2.375 ( -1.651 1.470 -0.843) 2.366 2.420 ( 0.049 -1.716 0.289) 1.741 2.430 ( 1.863 0.666 -0.502) 2.041 2.447 ( 1.157 -2.147 -1.191) 2.714 2.472 ( -1.738 -1.223 -3.910) 4.450 2.490 ( -0.423 -0.823 -1.566) 1.819 2.499 ( -1.135 -3.521 2.472) 4.449 2.564 ( 1.066 1.213 -1.874) 2.474 2.592 ( 0.151 2.442 -2.102) 3.225 2.608 ( 1.325 0.100 -0.282) 1.358 2.638 ( 0.187 1.620 0.036) 1.631 2.661 ( 0.081 0.654 -2.160) 2.258 2.673 ( -0.156 1.038 -1.020) 1.464 2.704 ( 0.265 -1.402 -0.980) 1.731 2.735 ( 0.812 1.080 -0.845) 1.593 2.763 ( -1.229 2.026 -2.771) 3.646 2.814 ( 0.154 0.822 -2.397) 2.538 2.824 ( 0.518 -0.608 -3.813) 3.896 2.869 ( 1.108 -2.059 0.246) 2.351 2.942 ( -1.839 -1.051 0.555) 2.189 3.061 ( 1.200 0.522 3.707) 3.932 3.089 ( -0.125 0.170 1.968) 1.979 3.107 ( 0.584 0.203 1.030) 1.201 3.158 ( -1.364 0.271 2.350) 2.731 3.261 ( 0.106 -0.554 -4.461) 4.496 3.276 ( -0.399 -0.668 -3.233) 3.326 3.309 ( 0.299 -0.136 -1.418) 1.455 3.317 ( 0.032 -0.039 -0.264) 0.269 3.509 ( 0.371 0.026 -1.967) 2.002 3.531 ( 0.164 0.770 -1.788) 1.953 3.757 ( 0.072 -0.086 4.186) 4.188 3.768 ( 0.214 0.576 3.116) 3.176 3.784 ( 0.062 -0.302 2.743) 2.760 3.804 ( 0.107 0.603 2.118) 2.204 5.326 ( 2.319 -0.498 0.417) 2.408 5.348 ( -1.781 -2.118 9.048) 9.462 5.477 ( -2.230 1.883 11.680) 12.040 5.514 ( -4.042 0.684 16.633) 17.131 5.649 ( 2.159 -4.350 6.282) 7.940 5.662 ( -1.256 -3.773 0.607) 4.023 5.735 ( 1.501 -0.471 5.360) 5.586 5.828 ( -1.154 -2.673 6.632) 7.243 5.864 ( 2.033 -0.340 6.382) 6.707 5.894 ( -3.881 -2.062 14.270) 14.931 6.030 ( 5.586 6.522 13.979) 16.406 6.048 ( 0.039 0.323 7.326) 7.333 6.076 ( 0.338 1.004 8.783) 8.846 6.156 ( -4.635 3.577 9.815) 11.429 6.504 ( 3.233 -0.221 5.446) 6.337 6.536 ( -0.333 0.091 -3.235) 3.254 6.648 ( -0.249 -0.101 2.358) 2.373 6.680 ( -1.098 0.310 0.977) 1.502 6.734 ( -0.297 -2.133 2.934) 3.639 6.790 ( 0.751 0.029 -3.311) 3.396 6.803 ( 0.628 -0.912 0.290) 1.145 6.847 ( -1.039 -1.745 -5.405) 5.774 6.959 ( 0.457 2.628 -1.747) 3.189 7.025 ( 0.501 0.175 -2.890) 2.938 7.074 ( -0.231 -1.535 -5.588) 5.800 7.100 ( 0.825 0.355 -2.083) 2.269 7.127 ( 1.131 1.770 -2.334) 3.140 7.176 ( -0.107 2.144 -4.302) 4.808 7.211 ( 0.125 1.746 -4.275) 4.620 7.231 ( -1.343 2.852 -3.049) 4.386 7.399 ( 0.819 0.347 -2.240) 2.410 7.420 ( 4.492 0.568 -1.932) 4.923 7.534 ( -1.011 -0.717 -1.450) 1.907 7.576 ( -4.056 -0.338 -2.133) 4.595 7.745 ( 0.348 -6.172 -0.796) 6.233 7.755 ( -2.468 -4.939 -1.281) 5.668 7.834 ( -0.160 -0.675 0.827) 1.080 7.944 ( 1.104 4.044 -0.454) 4.217 7.973 ( 0.337 2.671 -1.450) 3.058 8.039 ( -1.228 2.900 -1.503) 3.489 8.055 ( 2.341 -0.020 0.914) 2.514 8.127 ( -1.762 0.349 1.802) 2.545 8.188 ( 3.183 -3.019 -3.870) 5.850 8.302 ( -1.881 -0.191 -4.251) 4.653 9.117 ( 0.087 0.079 0.446) 0.461 9.126 ( 0.309 0.128 0.108) 0.352 9.134 ( 0.319 0.144 -0.207) 0.406 9.142 ( -0.669 -0.208 -0.485) 0.852 ======================= Grid point 58 (20/28) ======================= q-point: (-0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -2.005 1.439 1.465) 2.870 0.746 ( -2.180 3.656 -0.261) 4.264 0.797 ( -2.836 1.979 5.182) 6.229 0.815 ( 2.094 3.614 2.882) 5.075 0.833 ( -1.480 1.605 4.443) 4.950 0.924 ( -3.352 -1.851 4.694) 6.058 0.944 ( 0.889 0.937 1.349) 1.867 0.985 ( 2.959 1.696 5.709) 6.650 1.014 ( 1.693 -2.260 -0.761) 2.924 1.049 ( 1.209 -0.534 -0.231) 1.342 1.063 ( 1.183 -1.127 2.356) 2.867 1.091 ( -0.463 -1.195 1.698) 2.127 1.099 ( -1.669 -2.061 -0.421) 2.685 1.130 ( 0.875 -0.600 0.388) 1.130 1.154 ( -0.635 1.073 -1.804) 2.193 1.181 ( 0.182 -0.796 2.915) 3.028 1.213 ( 1.828 1.135 1.934) 2.893 1.237 ( -0.257 0.490 3.677) 3.718 1.305 ( 1.231 -0.817 -0.782) 1.672 1.318 ( -0.675 -2.751 -3.053) 4.165 1.349 ( -0.542 -0.197 0.790) 0.978 1.414 ( 3.004 -3.206 0.810) 4.467 1.447 ( -0.280 -2.378 -0.246) 2.407 1.458 ( -0.376 -0.584 -1.532) 1.683 1.471 ( 1.799 -0.536 1.303) 2.285 1.514 ( 0.461 1.347 0.084) 1.426 1.551 ( -0.627 2.513 4.629) 5.304 1.575 ( -0.488 -0.613 -0.762) 1.093 1.593 ( 0.503 1.898 3.090) 3.661 1.609 ( -1.809 -2.530 2.498) 3.989 1.647 ( 0.077 0.879 2.721) 2.860 1.675 ( -1.987 -1.705 2.210) 3.426 1.727 ( -1.057 2.637 3.616) 4.598 1.755 ( 0.070 -1.218 3.704) 3.900 1.768 ( -1.833 1.273 4.046) 4.621 1.806 ( 0.832 1.232 3.962) 4.231 1.830 ( -0.687 -0.907 1.124) 1.600 1.869 ( 1.460 0.263 1.678) 2.240 1.876 ( 0.118 -0.325 0.420) 0.544 1.889 ( 0.983 1.296 1.229) 2.039 1.912 ( -1.154 0.694 1.237) 1.829 1.930 ( -1.229 -0.454 0.149) 1.319 1.938 ( 0.495 1.936 -0.305) 2.021 1.978 ( 0.855 0.677 1.099) 1.548 1.992 ( -0.721 -0.924 1.672) 2.042 2.002 ( -1.537 -0.412 0.979) 1.869 2.046 ( 1.133 1.441 0.672) 1.953 2.066 ( -0.976 -0.223 -1.016) 1.426 2.089 ( 1.371 -1.548 -1.059) 2.323 2.105 ( 0.872 -0.049 -0.136) 0.884 2.122 ( 0.798 0.709 1.468) 1.815 2.135 ( 0.454 -3.147 2.073) 3.796 2.142 ( 0.254 -1.548 0.864) 1.791 2.157 ( -0.109 0.604 1.291) 1.429 2.177 ( 0.123 -0.715 1.636) 1.789 2.206 ( 0.316 1.052 -2.410) 2.649 2.238 ( -0.292 -0.784 -0.331) 0.900 2.288 ( 0.710 -0.676 -1.271) 1.605 2.293 ( -0.064 0.419 -1.634) 1.688 2.315 ( 3.252 1.121 -1.741) 3.856 2.327 ( -0.529 0.196 -1.143) 1.275 2.351 ( 0.627 -1.310 -0.671) 1.600 2.363 ( -0.375 0.529 -2.066) 2.165 2.410 ( -1.052 0.663 -2.188) 2.517 2.430 ( -0.552 -1.458 -2.208) 2.702 2.463 ( 0.603 -1.157 -1.284) 1.831 2.475 ( 0.906 -1.508 0.040) 1.760 2.486 ( -0.118 -1.447 1.437) 2.043 2.494 ( 0.909 -2.424 -0.577) 2.653 2.565 ( -1.206 1.303 -1.531) 2.345 2.579 ( -0.959 1.520 -1.911) 2.623 2.620 ( -0.055 0.845 -1.084) 1.376 2.641 ( 0.385 1.254 -2.066) 2.447 2.674 ( 0.207 -0.570 -0.693) 0.921 2.685 ( 0.697 0.878 -2.030) 2.319 2.697 ( -0.829 -0.289 0.919) 1.271 2.733 ( -0.573 2.313 -0.256) 2.397 2.747 ( -0.128 0.981 -1.962) 2.197 2.796 ( -0.698 -0.269 -3.284) 3.368 2.830 ( -0.127 0.179 -4.563) 4.568 2.887 ( -0.971 -1.640 -0.230) 1.920 2.934 ( 2.002 -0.983 0.970) 2.432 3.070 ( -1.272 0.245 2.867) 3.146 3.083 ( 0.351 0.270 2.667) 2.704 3.113 ( -0.470 0.071 2.021) 2.076 3.146 ( 0.971 0.546 1.083) 1.554 3.261 ( 0.046 -0.605 -4.623) 4.662 3.281 ( 0.637 -0.665 -2.510) 2.673 3.311 ( -0.531 -0.193 -1.036) 1.181 3.313 ( 0.074 -0.004 -0.794) 0.797 3.507 ( -0.484 0.178 -1.992) 2.058 3.533 ( -0.068 0.634 -1.785) 1.895 3.756 ( -0.165 0.035 4.203) 4.207 3.770 ( -0.068 0.463 3.085) 3.120 3.783 ( -0.113 -0.305 2.696) 2.716 3.805 ( -0.101 0.594 2.178) 2.260 5.315 ( -1.614 -0.387 1.134) 2.010 5.368 ( 1.570 -3.209 7.969) 8.733 5.467 ( 1.757 2.995 14.667) 15.072 5.509 ( 3.605 0.864 15.204) 15.649 5.621 ( -1.703 -3.846 0.998) 4.323 5.690 ( 1.150 -4.176 2.144) 4.834 5.777 ( -2.210 -3.575 8.040) 9.073 5.798 ( 3.089 -1.960 8.542) 9.292 5.825 ( -2.222 2.689 8.615) 9.294 5.923 ( 2.712 -2.811 9.891) 10.635 6.025 ( -3.980 5.065 12.498) 14.060 6.060 ( -1.014 0.266 7.226) 7.301 6.083 ( -1.042 0.715 6.897) 7.012 6.144 ( 4.976 5.085 13.738) 15.471 6.498 ( -3.139 -0.204 4.700) 5.656 6.538 ( 0.077 0.125 -3.191) 3.194 6.657 ( 0.633 -0.479 1.124) 1.376 6.673 ( 0.892 0.532 3.577) 3.725 6.725 ( -0.568 -1.578 0.588) 1.777 6.786 ( -0.860 0.962 3.610) 3.833 6.817 ( 0.336 -2.514 -6.250) 6.744 6.851 ( 1.333 -1.814 -4.741) 5.248 6.972 ( 0.457 1.477 -1.382) 2.074 7.013 ( -1.391 1.875 -3.016) 3.814 7.052 ( -0.719 -0.876 -5.061) 5.186 7.118 ( -0.876 0.640 -2.601) 2.818 7.141 ( 0.160 -0.195 -2.027) 2.043 7.171 ( -0.054 2.271 -4.156) 4.736 7.204 ( -1.170 3.494 -4.263) 5.634 7.221 ( 1.206 1.919 -3.671) 4.314 7.379 ( -1.463 -0.263 -1.971) 2.469 7.448 ( -3.284 0.984 -1.953) 3.946 7.539 ( 0.079 -0.330 -1.600) 1.636 7.581 ( 6.238 -0.444 -1.803) 6.509 7.714 ( -1.205 -5.855 -1.609) 6.190 7.768 ( 1.712 -4.875 -0.643) 5.207 7.840 ( 0.671 -1.430 0.874) 1.805 7.941 ( -1.242 4.209 -0.290) 4.398 7.979 ( 0.256 2.275 -2.147) 3.139 8.019 ( -1.307 2.662 -0.057) 2.966 8.084 ( 0.703 0.438 -1.789) 1.972 8.108 ( 0.027 0.265 3.160) 3.171 8.194 ( -2.455 -2.881 -3.572) 5.205 8.301 ( 1.874 -0.135 -4.241) 4.639 9.118 ( -0.030 0.067 0.507) 0.512 9.127 ( -0.375 -0.067 -0.138) 0.405 9.130 ( -0.207 0.355 -0.003) 0.411 9.144 ( 0.564 -0.211 -0.497) 0.781 ======================= Grid point 62 (21/28) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 1.293 1.216 -0.085) 1.777 0.784 ( -0.098 0.588 3.033) 3.091 0.801 ( -0.281 -1.926 3.229) 3.770 0.872 ( 1.927 3.724 -2.707) 4.991 0.907 ( 1.113 6.081 2.502) 6.670 0.924 ( 3.720 -1.057 0.475) 3.896 0.957 ( 1.061 0.718 4.944) 5.107 0.986 ( 0.393 -2.059 4.560) 5.019 1.009 ( -0.960 -1.068 1.312) 1.945 1.033 ( -0.783 -0.103 6.597) 6.644 1.044 ( -0.344 -1.098 -0.196) 1.167 1.071 ( -0.430 1.225 7.990) 8.095 1.089 ( 0.053 1.358 -0.878) 1.618 1.112 ( -0.571 -1.527 -0.193) 1.642 1.161 ( -0.176 -0.069 0.669) 0.695 1.190 ( 1.104 1.466 -0.779) 1.994 1.212 ( -0.307 -0.939 -0.909) 1.343 1.254 ( -2.081 -0.893 -0.474) 2.314 1.275 ( 1.828 -0.804 2.254) 3.011 1.286 ( -0.669 0.470 -0.855) 1.183 1.301 ( -3.256 -2.334 2.905) 4.948 1.348 ( -3.862 -4.022 -1.092) 5.681 1.428 ( -0.091 -0.359 -0.506) 0.627 1.438 ( -0.227 -0.042 0.886) 0.916 1.499 ( 1.408 -0.448 -2.148) 2.607 1.508 ( -1.260 0.654 -5.285) 5.473 1.559 ( 0.207 0.510 1.768) 1.852 1.564 ( -0.201 -0.333 1.879) 1.919 1.600 ( 0.321 -0.819 2.899) 3.030 1.608 ( -1.408 -0.781 1.533) 2.223 1.655 ( 0.994 2.564 3.733) 4.636 1.677 ( 1.249 -0.818 3.321) 3.641 1.724 ( -2.072 -1.639 3.592) 4.459 1.769 ( 1.347 0.813 1.184) 1.969 1.802 ( 2.091 1.401 2.352) 3.445 1.821 ( 0.592 1.955 3.426) 3.989 1.836 ( -0.413 -0.029 1.938) 1.982 1.851 ( -0.466 -0.339 2.233) 2.306 1.873 ( -0.008 -0.662 4.434) 4.483 1.918 ( 1.226 1.198 3.592) 3.980 1.923 ( 0.125 0.460 2.128) 2.181 1.935 ( 1.224 0.781 -1.304) 1.952 1.964 ( -0.344 2.193 1.370) 2.608 1.973 ( 0.320 -1.245 0.597) 1.418 2.002 ( 0.843 -0.731 0.522) 1.232 2.013 ( 0.701 -0.244 -0.370) 0.829 2.043 ( -2.127 -0.144 3.126) 3.784 2.058 ( 0.313 1.466 0.251) 1.519 2.065 ( -0.025 -0.295 -0.006) 0.296 2.083 ( -0.263 -0.541 -1.645) 1.752 2.107 ( -0.736 -0.340 1.826) 1.997 2.120 ( -0.342 -1.098 -0.153) 1.160 2.133 ( -0.428 -1.427 -1.660) 2.230 2.147 ( -1.751 -0.848 1.234) 2.304 2.161 ( -0.041 -0.139 -0.291) 0.325 2.218 ( -1.342 -1.417 0.368) 1.987 2.258 ( 3.528 0.897 -0.807) 3.729 2.278 ( 0.504 2.248 -0.815) 2.443 2.290 ( -1.266 0.325 -1.541) 2.021 2.323 ( 0.179 -0.610 -3.609) 3.665 2.327 ( -1.062 0.296 -1.764) 2.080 2.358 ( 1.695 -1.018 -0.435) 2.024 2.363 ( -0.801 -0.411 1.205) 1.504 2.388 ( -0.890 -0.153 -1.288) 1.573 2.412 ( -1.124 -1.138 0.082) 1.602 2.433 ( -1.810 -2.014 -0.026) 2.708 2.453 ( -0.504 0.013 -1.226) 1.325 2.468 ( -0.064 0.218 -1.088) 1.112 2.475 ( -0.200 -0.608 -0.112) 0.650 2.585 ( 0.794 0.850 -0.859) 1.446 2.614 ( 1.338 0.388 -0.912) 1.665 2.628 ( 0.082 1.162 -3.903) 4.073 2.654 ( -0.171 0.188 1.833) 1.851 2.671 ( -0.921 -1.352 0.631) 1.754 2.684 ( 2.725 1.744 -2.459) 4.064 2.711 ( -0.481 1.753 -3.358) 3.818 2.756 ( 0.423 0.516 -1.393) 1.544 2.764 ( 0.482 -1.500 -2.439) 2.904 2.808 ( -0.435 -0.109 -0.506) 0.675 2.832 ( 1.492 -0.220 -2.945) 3.308 2.849 ( -1.992 0.298 -0.963) 2.233 2.911 ( -1.096 -1.486 -0.152) 1.853 3.073 ( 0.094 0.394 4.915) 4.932 3.086 ( 0.290 0.023 2.020) 2.041 3.131 ( 1.064 1.586 1.155) 2.232 3.150 ( -0.176 -0.838 1.843) 2.032 3.253 ( -0.226 -0.213 -4.981) 4.991 3.263 ( -0.772 -0.586 -2.726) 2.893 3.308 ( -0.030 0.075 -2.522) 2.523 3.311 ( -0.194 -0.361 -1.960) 2.002 3.511 ( 0.166 0.135 -0.966) 0.989 3.543 ( 0.345 0.371 -0.540) 0.741 3.758 ( 0.079 0.059 4.510) 4.511 3.777 ( 0.163 0.266 2.701) 2.719 3.780 ( -0.058 -0.138 2.786) 2.790 3.814 ( 0.291 0.292 2.015) 2.057 5.311 ( -0.090 -0.630 5.849) 5.884 5.320 ( -1.558 -0.929 9.126) 9.304 5.501 ( 1.297 1.016 13.100) 13.203 5.541 ( 0.365 1.674 12.075) 12.196 5.579 ( 0.770 -2.613 4.756) 5.481 5.609 ( -3.925 -1.726 2.618) 5.024 5.726 ( -1.021 0.309 8.711) 8.776 5.754 ( -2.431 -3.729 10.208) 11.136 5.869 ( 1.721 0.891 6.822) 7.092 5.888 ( -1.208 -0.341 7.641) 7.743 6.047 ( -0.075 -0.056 6.418) 6.419 6.090 ( 0.485 0.465 7.249) 7.280 6.141 ( 4.622 4.737 11.962) 13.671 6.192 ( -0.242 -0.300 11.478) 11.485 6.499 ( 0.168 -0.060 7.899) 7.901 6.537 ( -0.150 -0.017 -0.259) 0.300 6.655 ( 0.412 0.735 -0.041) 0.844 6.677 ( -0.307 -0.862 1.558) 1.807 6.694 ( -1.292 -1.163 -2.832) 3.322 6.782 ( -0.419 -0.077 2.029) 2.073 6.806 ( 0.485 -0.207 -2.548) 2.602 6.817 ( -1.398 -0.810 -2.504) 2.980 6.993 ( 0.047 0.117 -3.901) 3.903 7.032 ( 0.868 0.859 -3.191) 3.417 7.061 ( 0.782 0.285 -4.530) 4.606 7.110 ( -0.076 0.399 -2.357) 2.392 7.161 ( 1.378 1.673 -2.360) 3.204 7.206 ( 1.352 0.848 -4.220) 4.512 7.236 ( -0.398 0.895 -3.417) 3.555 7.245 ( 0.276 -0.970 -3.183) 3.339 7.429 ( 5.164 1.062 -2.450) 5.814 7.455 ( -0.688 3.716 -2.417) 4.486 7.533 ( -0.317 0.752 -2.061) 2.217 7.561 ( -1.551 -1.878 -2.313) 3.359 7.639 ( -1.210 -3.504 -1.716) 4.085 7.673 ( -4.818 -3.590 -1.553) 6.206 7.814 ( -0.916 -0.869 2.786) 3.059 8.002 ( 2.235 2.251 -3.380) 4.635 8.027 ( 1.847 1.893 1.177) 2.895 8.048 ( 1.130 0.845 -0.198) 1.425 8.086 ( -0.865 -0.152 1.432) 1.680 8.128 ( 0.888 -1.282 -1.322) 2.045 8.139 ( -1.826 -0.116 -3.383) 3.846 8.290 ( -0.715 -0.737 -3.816) 3.951 9.122 ( 0.246 0.332 0.162) 0.444 9.126 ( 0.119 0.040 -0.005) 0.126 9.135 ( -0.004 -0.198 -0.408) 0.454 9.138 ( -0.266 -0.079 -0.332) 0.433 ======================= Grid point 75 (22/28) ======================= 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.000 0.000 0.000) 0.000 0.716 ( 0.000 0.000 0.000) 0.000 0.716 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.927 ( 0.000 0.000 0.000) 0.000 0.927 ( 0.000 0.000 0.000) 0.000 0.954 ( 0.000 0.000 -0.000) 0.000 0.954 ( 0.000 0.000 -0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 -0.000 0.000) 0.000 1.071 ( -0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.175 ( -0.000 0.000 -0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.220 ( 0.000 0.000 0.000) 0.000 1.220 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 -0.000 -0.000) 0.000 1.252 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 -0.000) 0.000 1.330 ( -0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 -0.000) 0.000 1.389 ( 0.000 0.000 -0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.513 ( -0.000 -0.000 0.000) 0.000 1.551 ( 0.000 0.000 -0.000) 0.000 1.661 ( 0.000 0.000 -0.000) 0.000 1.695 ( -0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.807 ( -0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 -0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.859 ( -0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.895 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 -0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 -0.000) 0.000 1.972 ( 0.000 -0.000 0.000) 0.000 1.991 ( 0.000 0.000 -0.000) 0.000 1.991 ( -0.000 0.000 -0.000) 0.000 2.054 ( 0.000 0.000 -0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 -0.000) 0.000 2.107 ( 0.000 0.000 -0.000) 0.000 2.115 ( 0.000 0.000 -0.000) 0.000 2.123 ( 0.000 0.000 -0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.274 ( -0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 -0.000) 0.000 2.292 ( 0.000 0.000 -0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 -0.000) 0.000 2.432 ( -0.000 0.000 -0.000) 0.000 2.432 ( 0.000 0.000 -0.000) 0.000 2.467 ( 0.000 0.000 -0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.518 ( -0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.656 ( -0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 -0.000) 0.000 2.673 ( -0.000 0.000 -0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 -0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 -0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 -0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 -0.000 0.000) 0.000 3.275 ( -0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 -0.000 0.000) 0.000 3.448 ( -0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.821 ( 0.000 0.000 0.000) 0.000 3.830 ( -0.000 0.000 0.000) 0.000 5.233 ( 0.000 0.000 0.000) 0.000 5.603 ( 0.000 0.000 -0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 5.629 ( -0.000 0.000 0.000) 0.000 5.741 ( 0.000 0.000 -0.000) 0.000 5.782 ( 0.000 -0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 5.872 ( -0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 5.891 ( -0.000 0.000 0.000) 0.000 6.256 ( 0.000 0.000 -0.000) 0.000 6.292 ( 0.000 0.000 -0.000) 0.000 6.355 ( 0.000 0.000 0.000) 0.000 6.355 ( 0.000 -0.000 0.000) 0.000 6.419 ( 0.000 0.000 0.000) 0.000 6.461 ( 0.000 -0.000 0.000) 0.000 6.521 ( 0.000 0.000 0.000) 0.000 6.718 ( -0.000 0.000 -0.000) 0.000 6.718 ( 0.000 0.000 -0.000) 0.000 6.748 ( 0.000 0.000 0.000) 0.000 6.748 ( 0.000 0.000 0.000) 0.000 6.888 ( 0.000 0.000 0.000) 0.000 6.921 ( 0.000 0.000 0.000) 0.000 6.985 ( -0.000 0.000 -0.000) 0.000 7.040 ( 0.000 0.000 0.000) 0.000 7.052 ( 0.000 0.000 0.000) 0.000 7.052 ( 0.000 0.000 0.000) 0.000 7.098 ( 0.000 0.000 0.000) 0.000 7.177 ( -0.000 0.000 0.000) 0.000 7.206 ( 0.000 0.000 0.000) 0.000 7.206 ( 0.000 0.000 0.000) 0.000 7.387 ( 0.000 0.000 0.000) 0.000 7.590 ( -0.000 0.000 0.000) 0.000 7.711 ( 0.000 0.000 0.000) 0.000 7.782 ( 0.000 0.000 0.000) 0.000 7.837 ( 0.000 0.000 0.000) 0.000 7.837 ( -0.000 0.000 0.000) 0.000 7.915 ( 0.000 0.000 -0.000) 0.000 7.915 ( 0.000 0.000 -0.000) 0.000 7.974 ( 0.000 0.000 0.000) 0.000 8.039 ( 0.000 0.000 0.000) 0.000 8.039 ( 0.000 0.000 0.000) 0.000 8.219 ( 0.000 0.000 -0.000) 0.000 8.262 ( 0.000 0.000 0.000) 0.000 9.119 ( 0.000 0.000 0.000) 0.000 9.119 ( 0.000 0.000 0.000) 0.000 9.130 ( 0.000 0.000 0.000) 0.000 9.159 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 77 (23/28) ======================= q-point: ( 0.20 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 0.197 -0.403 0.000) 0.448 0.733 ( 1.655 0.175 0.000) 1.664 0.752 ( 2.846 -0.038 0.000) 2.847 0.873 ( -1.093 0.391 0.000) 1.161 0.903 ( -1.712 0.333 0.000) 1.744 0.912 ( -3.071 1.460 -0.000) 3.400 0.954 ( 0.084 -1.507 0.000) 1.509 0.958 ( 2.946 0.224 -0.000) 2.955 1.032 ( 2.185 -0.323 0.000) 2.209 1.064 ( -0.764 -1.713 0.000) 1.876 1.087 ( 1.657 1.457 0.000) 2.206 1.130 ( -4.664 0.110 0.000) 4.665 1.142 ( -0.434 -0.083 -0.000) 0.441 1.169 ( -1.448 0.243 0.000) 1.468 1.189 ( -2.295 -1.267 0.000) 2.621 1.223 ( -0.660 -0.983 -0.000) 1.184 1.233 ( -0.795 -0.483 0.000) 0.930 1.267 ( -1.936 0.956 0.000) 2.159 1.288 ( 3.321 2.522 0.000) 4.170 1.364 ( -0.288 -0.077 0.000) 0.298 1.388 ( -2.411 1.201 -0.000) 2.693 1.411 ( 2.071 0.349 0.000) 2.100 1.434 ( 0.733 -2.299 -0.000) 2.413 1.441 ( 2.922 -0.621 0.000) 2.987 1.492 ( 0.593 -0.381 0.000) 0.705 1.511 ( 0.923 -1.717 -0.000) 1.949 1.532 ( -1.898 -0.197 0.000) 1.908 1.581 ( 4.944 3.282 0.000) 5.934 1.638 ( -3.686 0.925 0.000) 3.801 1.656 ( -0.164 -0.996 0.000) 1.009 1.690 ( -0.387 -1.044 0.000) 1.113 1.751 ( 2.340 0.698 0.000) 2.442 1.784 ( -3.153 2.749 0.000) 4.183 1.805 ( 0.119 0.520 -0.000) 0.534 1.810 ( -0.426 -0.882 -0.000) 0.979 1.820 ( -2.459 -3.976 0.000) 4.676 1.842 ( -1.140 0.561 -0.000) 1.271 1.875 ( -0.688 0.672 0.000) 0.962 1.881 ( -0.089 0.405 0.000) 0.415 1.916 ( 1.888 0.250 0.000) 1.905 1.924 ( -0.162 -1.057 0.000) 1.070 1.931 ( 1.516 -0.367 0.000) 1.560 1.956 ( -1.641 0.899 -0.000) 1.871 1.978 ( 1.680 1.321 0.000) 2.137 1.979 ( -1.296 -0.687 -0.000) 1.467 2.020 ( 2.148 0.031 0.000) 2.148 2.028 ( -2.728 0.197 0.000) 2.736 2.064 ( -1.226 -0.261 0.000) 1.254 2.091 ( 1.500 -0.262 0.000) 1.522 2.104 ( -0.946 -1.069 -0.000) 1.427 2.130 ( 1.991 1.684 0.000) 2.608 2.138 ( -0.482 -0.256 -0.000) 0.546 2.157 ( 1.126 0.934 0.000) 1.463 2.180 ( 1.536 -0.285 -0.000) 1.562 2.184 ( 2.464 -2.407 0.000) 3.444 2.220 ( -3.375 0.822 0.000) 3.474 2.223 ( 1.697 0.472 -0.000) 1.761 2.243 ( -0.432 -0.207 0.000) 0.479 2.266 ( -0.926 -1.088 0.000) 1.429 2.301 ( 0.918 -0.583 0.000) 1.087 2.329 ( 0.605 1.218 -0.000) 1.360 2.330 ( 2.123 0.326 0.000) 2.147 2.387 ( -3.318 0.715 -0.000) 3.394 2.412 ( -1.658 -0.125 -0.000) 1.663 2.436 ( -4.086 -0.014 0.000) 4.086 2.453 ( 2.172 -0.198 -0.000) 2.181 2.475 ( -1.598 0.006 -0.000) 1.598 2.478 ( 0.788 0.618 0.000) 1.001 2.486 ( 0.866 -0.581 0.000) 1.042 2.524 ( -0.350 -0.153 0.000) 0.382 2.575 ( 1.942 -0.742 0.000) 2.079 2.611 ( 0.131 0.992 0.000) 1.000 2.644 ( -2.884 1.928 0.000) 3.469 2.656 ( -2.889 -2.377 -0.000) 3.741 2.669 ( 1.421 -0.517 0.000) 1.512 2.684 ( 1.982 -0.314 0.000) 2.006 2.709 ( 0.173 0.163 0.000) 0.237 2.720 ( 1.185 -0.160 0.000) 1.196 2.761 ( -1.270 0.813 -0.000) 1.508 2.790 ( -0.909 0.719 0.000) 1.159 2.825 ( 3.179 -0.553 0.000) 3.226 3.016 ( 2.418 -0.006 0.000) 2.418 3.037 ( -2.752 0.024 0.000) 2.752 3.103 ( 0.249 -0.177 -0.000) 0.305 3.174 ( -1.647 -0.462 -0.000) 1.711 3.201 ( 0.492 0.555 0.000) 0.741 3.238 ( -2.676 1.116 0.000) 2.900 3.264 ( -0.987 -1.510 0.000) 1.804 3.303 ( 1.610 0.269 0.000) 1.632 3.306 ( 1.151 0.096 0.000) 1.155 3.461 ( 1.157 0.205 0.000) 1.175 3.468 ( 0.864 -0.186 0.000) 0.884 3.787 ( 0.491 -0.041 0.000) 0.493 3.789 ( 0.683 0.048 0.000) 0.685 3.818 ( -0.276 0.009 0.000) 0.276 3.827 ( -0.302 -0.020 0.000) 0.303 5.252 ( 2.053 0.038 0.000) 2.053 5.502 ( -6.153 -0.117 0.000) 6.154 5.623 ( -0.614 -1.862 0.000) 1.961 5.680 ( 0.287 4.185 0.000) 4.195 5.723 ( -4.702 0.033 0.000) 4.702 5.749 ( 3.124 -2.457 0.000) 3.974 5.764 ( -1.786 -0.180 0.000) 1.795 5.883 ( 0.108 0.059 0.000) 0.123 5.932 ( 4.091 0.109 0.000) 4.092 5.964 ( 6.315 0.185 0.000) 6.317 6.255 ( -0.603 -0.141 -0.000) 0.620 6.277 ( -5.961 1.787 0.000) 6.223 6.287 ( -0.386 -0.007 -0.000) 0.386 6.326 ( -2.799 -1.848 0.000) 3.354 6.411 ( -0.582 -0.024 0.000) 0.583 6.482 ( -1.197 0.136 -0.000) 1.205 6.549 ( 4.398 -0.036 0.000) 4.398 6.721 ( 0.188 1.445 -0.000) 1.457 6.722 ( 0.178 -1.410 0.000) 1.421 6.742 ( -0.470 0.016 0.000) 0.470 6.787 ( 3.835 0.186 0.000) 3.840 6.910 ( 2.383 -0.109 0.000) 2.385 6.920 ( -0.127 -0.108 0.000) 0.167 6.966 ( -1.367 0.057 0.000) 1.369 7.053 ( 1.310 0.218 0.000) 1.328 7.060 ( 0.322 0.207 0.000) 0.383 7.075 ( 1.836 -0.974 0.000) 2.078 7.078 ( -5.189 -0.098 -0.000) 5.190 7.108 ( 1.113 0.643 0.000) 1.286 7.188 ( -1.775 0.623 0.000) 1.881 7.315 ( 6.121 -0.813 0.000) 6.175 7.375 ( -0.908 0.245 0.000) 0.941 7.565 ( -2.121 0.095 0.000) 2.123 7.669 ( -5.322 -0.912 0.000) 5.399 7.768 ( 0.558 1.763 0.000) 1.849 7.836 ( -0.077 -1.866 0.000) 1.868 7.844 ( 0.440 1.589 0.000) 1.649 7.895 ( -1.230 -4.962 -0.000) 5.112 7.909 ( -0.159 4.594 0.000) 4.596 8.009 ( -2.770 -0.234 0.000) 2.780 8.048 ( 5.294 -0.465 -0.000) 5.314 8.063 ( 2.454 0.437 0.000) 2.493 8.224 ( 0.131 -0.136 -0.000) 0.188 8.246 ( -1.704 0.113 0.000) 1.708 9.120 ( 0.136 -0.104 0.000) 0.171 9.122 ( 0.286 0.097 0.000) 0.302 9.129 ( -0.109 0.012 -0.000) 0.109 9.153 ( -0.576 -0.006 0.000) 0.576 ======================= Grid point 79 (24/28) ======================= q-point: ( 0.40 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 1.944 -1.737 0.000) 2.607 0.735 ( -2.914 3.825 0.000) 4.809 0.788 ( 2.499 -4.390 0.000) 5.051 0.839 ( -2.592 2.407 0.000) 3.538 0.897 ( 1.627 0.855 -0.000) 1.837 0.917 ( 2.529 2.560 0.000) 3.599 0.956 ( 0.317 -1.869 0.000) 1.896 0.993 ( -0.817 -2.242 -0.000) 2.387 1.042 ( -3.018 1.498 -0.000) 3.370 1.050 ( -1.351 -0.174 0.000) 1.362 1.075 ( 1.770 -1.222 0.000) 2.151 1.124 ( 1.830 1.201 -0.000) 2.189 1.129 ( -3.097 -2.246 0.000) 3.825 1.134 ( 3.068 0.376 -0.000) 3.091 1.158 ( -1.156 -0.129 0.000) 1.163 1.195 ( -2.518 0.637 -0.000) 2.597 1.234 ( 1.062 0.592 0.000) 1.216 1.279 ( 2.475 1.341 -0.000) 2.815 1.284 ( -4.502 -0.566 0.000) 4.537 1.333 ( -1.745 -1.743 0.000) 2.466 1.388 ( 3.420 2.821 -0.000) 4.434 1.452 ( 1.385 2.827 0.000) 3.148 1.463 ( -1.087 -3.372 0.000) 3.543 1.466 ( 1.657 -0.972 -0.000) 1.921 1.492 ( -0.821 -1.711 0.000) 1.898 1.495 ( -1.344 -0.985 -0.000) 1.667 1.533 ( 1.325 0.256 0.000) 1.349 1.568 ( -3.027 1.462 0.000) 3.362 1.651 ( 1.977 1.512 0.000) 2.488 1.686 ( -0.770 -1.764 0.000) 1.924 1.690 ( 3.351 -0.996 -0.000) 3.496 1.717 ( -1.974 4.199 0.000) 4.640 1.791 ( -0.072 -0.537 0.000) 0.542 1.794 ( 1.344 -1.274 -0.000) 1.852 1.798 ( -0.074 -2.100 0.000) 2.102 1.806 ( -0.403 0.910 0.000) 0.995 1.847 ( 0.642 0.576 0.000) 0.862 1.867 ( -2.050 0.049 0.000) 2.050 1.882 ( 0.647 0.050 0.000) 0.649 1.900 ( -0.218 -0.619 -0.000) 0.657 1.906 ( -2.226 1.952 0.000) 2.961 1.935 ( -1.577 -1.649 -0.000) 2.282 1.955 ( -0.250 -2.308 0.000) 2.321 1.956 ( 0.491 3.893 -0.000) 3.924 2.000 ( 0.814 -1.459 -0.000) 1.671 2.016 ( 2.149 -0.049 0.000) 2.149 2.024 ( -1.292 0.719 0.000) 1.479 2.060 ( -1.030 0.251 0.000) 1.060 2.092 ( 0.091 -1.429 -0.000) 1.432 2.114 ( -0.768 -0.498 0.000) 0.915 2.139 ( 0.424 0.772 -0.000) 0.881 2.141 ( -0.835 0.909 0.000) 1.234 2.181 ( 0.844 -0.256 -1.178) 1.471 2.181 ( 1.504 0.543 1.178) 1.985 2.192 ( 2.076 2.740 0.000) 3.437 2.234 ( -1.651 -2.115 0.000) 2.683 2.240 ( 1.410 -2.342 0.000) 2.734 2.245 ( 0.201 -2.007 -0.000) 2.017 2.287 ( 3.270 0.704 0.000) 3.345 2.315 ( 0.148 -2.025 0.000) 2.030 2.323 ( -0.734 3.705 0.000) 3.777 2.326 ( -1.020 -0.697 -0.000) 1.236 2.347 ( -2.069 -0.278 -0.000) 2.088 2.361 ( -3.493 1.085 0.000) 3.658 2.407 ( 2.424 3.540 0.000) 4.290 2.454 ( -1.550 -2.602 -0.000) 3.029 2.491 ( 0.766 1.393 0.000) 1.590 2.507 ( -1.033 -0.453 -0.000) 1.128 2.508 ( 3.298 -2.816 0.000) 4.337 2.515 ( 2.353 1.233 -0.000) 2.656 2.569 ( -3.697 -0.219 0.000) 3.703 2.580 ( -3.853 0.418 0.000) 3.876 2.610 ( 0.209 -1.839 -0.000) 1.851 2.614 ( 0.054 1.837 0.000) 1.838 2.701 ( 1.424 0.486 0.000) 1.505 2.714 ( -0.176 -0.330 -0.000) 0.374 2.716 ( 1.808 -1.935 0.000) 2.648 2.742 ( 0.985 -0.939 0.000) 1.361 2.747 ( -0.674 2.083 -0.000) 2.189 2.761 ( -1.769 0.992 0.000) 2.028 2.893 ( 4.064 -0.163 0.000) 4.067 2.970 ( -4.096 -0.028 0.000) 4.096 3.067 ( 2.704 0.269 0.000) 2.718 3.104 ( -0.798 -0.775 -0.000) 1.112 3.155 ( 0.216 -0.238 -0.000) 0.321 3.186 ( -2.614 0.957 -0.000) 2.784 3.216 ( 1.178 1.048 0.000) 1.577 3.241 ( -1.405 -1.553 0.000) 2.094 3.322 ( 0.534 -0.624 0.000) 0.821 3.323 ( 0.471 0.820 0.000) 0.946 3.480 ( 0.696 0.694 0.000) 0.983 3.483 ( 0.467 -0.685 -0.000) 0.829 3.799 ( 0.680 -0.070 0.000) 0.684 3.804 ( 0.854 0.107 0.000) 0.861 3.811 ( -0.555 0.050 -0.000) 0.557 3.818 ( -0.619 -0.092 -0.000) 0.626 5.307 ( 3.892 0.219 0.000) 3.898 5.394 ( -5.370 -0.357 0.000) 5.382 5.615 ( 0.245 -1.086 0.000) 1.113 5.646 ( -3.136 0.238 0.000) 3.145 5.689 ( 1.266 2.924 0.000) 3.186 5.724 ( -2.301 -1.106 0.000) 2.553 5.817 ( 3.314 -1.673 0.000) 3.713 5.865 ( -1.906 0.593 0.000) 1.997 6.031 ( 6.317 -0.520 0.000) 6.339 6.093 ( 7.099 0.802 -0.000) 7.144 6.155 ( -6.784 1.030 0.000) 6.862 6.211 ( -5.013 -0.124 -0.000) 5.015 6.280 ( -0.280 0.134 0.000) 0.310 6.283 ( -0.935 -1.197 -0.000) 1.519 6.411 ( 0.857 -0.101 0.000) 0.863 6.442 ( -2.327 0.065 -0.000) 2.328 6.638 ( 4.527 0.165 0.000) 4.530 6.704 ( -2.287 -0.835 -0.000) 2.434 6.728 ( 0.391 1.113 0.000) 1.180 6.735 ( -0.325 -0.300 0.000) 0.442 6.864 ( 3.675 -0.075 0.000) 3.675 6.910 ( -1.296 0.295 -0.000) 1.329 6.956 ( 0.743 -0.989 -0.000) 1.237 6.973 ( 3.758 0.532 0.000) 3.795 6.999 ( -2.830 0.822 0.000) 2.947 7.045 ( -2.400 -0.681 -0.000) 2.495 7.083 ( 1.606 -0.044 0.000) 1.607 7.097 ( 0.377 -1.175 0.000) 1.234 7.127 ( 0.626 1.351 0.000) 1.489 7.150 ( -1.930 0.307 0.000) 1.954 7.381 ( 1.947 1.592 0.000) 2.515 7.398 ( 1.991 -1.993 0.000) 2.818 7.532 ( -1.054 0.074 0.000) 1.056 7.559 ( -4.827 -0.485 0.000) 4.851 7.800 ( 2.233 3.361 -0.000) 4.035 7.832 ( -0.768 -4.435 0.000) 4.501 7.847 ( 0.311 3.359 0.000) 3.374 7.866 ( -1.552 -2.892 -0.000) 3.283 7.919 ( 1.187 1.403 0.000) 1.837 7.954 ( -2.652 -0.246 0.000) 2.664 8.119 ( 3.167 1.324 0.000) 3.433 8.133 ( 3.050 -1.718 -0.000) 3.501 8.205 ( -2.042 1.197 -0.000) 2.367 8.212 ( -1.465 -0.865 0.000) 1.701 9.124 ( 0.189 -0.158 0.000) 0.246 9.127 ( -0.139 0.077 0.000) 0.159 9.129 ( 0.490 0.131 0.000) 0.508 9.140 ( -0.699 -0.053 0.000) 0.701 ======================= Grid point 87 (25/28) ======================= q-point: ( 0.20 0.20 -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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 0.613 1.761 0.000) 1.865 0.715 ( 0.023 -0.394 0.000) 0.395 0.816 ( 4.058 4.382 0.000) 5.973 0.874 ( -0.052 -0.977 0.000) 0.978 0.895 ( 0.223 -2.982 0.000) 2.990 0.907 ( 0.652 -0.897 -0.000) 1.109 0.954 ( -1.150 1.815 0.000) 2.149 0.954 ( 0.896 1.023 -0.000) 1.360 1.034 ( -0.377 0.216 0.000) 0.434 1.063 ( -0.200 2.623 0.000) 2.631 1.105 ( 1.757 0.179 0.000) 1.766 1.131 ( -1.842 -1.713 0.000) 2.515 1.133 ( -1.502 -3.444 0.000) 3.757 1.137 ( -0.635 -0.824 -0.000) 1.040 1.178 ( -4.410 1.269 0.000) 4.589 1.208 ( -0.481 -0.124 -0.000) 0.497 1.234 ( -0.313 0.353 0.000) 0.472 1.264 ( 1.284 -0.937 -0.000) 1.589 1.272 ( 2.571 -2.237 0.000) 3.408 1.352 ( -2.296 -3.930 -0.000) 4.551 1.387 ( -0.148 -0.224 -0.000) 0.268 1.390 ( -0.764 1.112 0.000) 1.349 1.444 ( -0.749 0.594 0.000) 0.956 1.486 ( 1.338 2.004 0.000) 2.410 1.493 ( -0.508 2.466 0.000) 2.518 1.511 ( -2.107 -1.371 -0.000) 2.514 1.529 ( 0.715 1.654 0.000) 1.802 1.590 ( 3.799 -1.252 0.000) 4.000 1.617 ( -1.687 -3.501 0.000) 3.887 1.668 ( 1.068 2.273 0.000) 2.511 1.677 ( -2.050 -0.954 -0.000) 2.261 1.741 ( 1.229 -1.688 0.000) 2.088 1.770 ( 0.013 0.897 0.000) 0.897 1.800 ( -0.791 0.220 -0.000) 0.821 1.820 ( 0.590 0.674 0.000) 0.895 1.833 ( -2.338 0.524 -0.000) 2.396 1.846 ( 0.464 -0.972 0.000) 1.077 1.858 ( -0.398 -1.682 0.000) 1.729 1.893 ( -0.077 1.050 -0.000) 1.053 1.893 ( -0.318 0.953 -0.000) 1.004 1.895 ( 0.751 -1.200 0.000) 1.415 1.949 ( -0.672 -1.058 0.000) 1.253 1.959 ( -0.293 -0.325 0.000) 0.437 1.986 ( -0.676 0.395 -0.000) 0.783 2.002 ( 2.242 1.629 -0.000) 2.771 2.042 ( 1.425 -3.529 0.000) 3.806 2.044 ( 1.661 2.210 -0.000) 2.765 2.063 ( -0.612 -1.559 0.000) 1.675 2.069 ( -1.093 3.591 0.000) 3.754 2.088 ( -1.338 1.670 0.000) 2.140 2.109 ( 0.610 -2.466 -0.000) 2.540 2.146 ( 0.362 0.137 -0.000) 0.387 2.165 ( -0.159 0.011 0.000) 0.159 2.193 ( -1.556 1.403 0.000) 2.095 2.201 ( 0.630 -1.478 0.000) 1.607 2.205 ( 0.187 0.295 -0.000) 0.350 2.216 ( 0.376 0.175 -0.000) 0.414 2.256 ( -0.631 0.237 0.000) 0.674 2.260 ( 0.367 1.647 -0.000) 1.687 2.294 ( -0.216 1.571 -0.000) 1.586 2.326 ( 0.447 -2.124 0.000) 2.171 2.336 ( 0.131 -0.229 -0.000) 0.264 2.393 ( -2.303 -1.309 -0.000) 2.649 2.400 ( 1.808 -1.753 0.000) 2.518 2.413 ( -1.887 -3.478 -0.000) 3.957 2.440 ( 0.003 1.536 -0.000) 1.536 2.465 ( -1.555 0.635 -0.000) 1.680 2.475 ( 1.091 -0.200 -0.000) 1.109 2.508 ( -0.508 -0.407 0.000) 0.651 2.515 ( 1.425 2.080 0.000) 2.521 2.594 ( -2.899 -3.486 0.000) 4.534 2.598 ( -0.378 1.568 -0.000) 1.612 2.612 ( 1.369 -0.629 0.000) 1.507 2.670 ( -1.015 0.249 -0.000) 1.045 2.673 ( 0.420 1.037 0.000) 1.118 2.701 ( 0.032 -0.418 0.000) 0.419 2.707 ( 1.163 2.098 0.000) 2.398 2.732 ( 0.760 1.433 -0.000) 1.622 2.760 ( 0.464 -1.021 0.000) 1.122 2.787 ( 0.403 -1.798 0.000) 1.843 2.838 ( 1.113 2.236 0.000) 2.497 3.014 ( -2.455 -2.468 0.000) 3.481 3.036 ( 2.007 1.949 -0.000) 2.798 3.106 ( 0.146 0.800 -0.000) 0.813 3.173 ( -1.410 0.318 -0.000) 1.445 3.190 ( 0.792 -1.478 0.000) 1.677 3.217 ( -0.999 -2.509 0.000) 2.701 3.274 ( -2.556 1.825 0.000) 3.141 3.289 ( 0.447 -1.572 0.000) 1.634 3.311 ( 0.822 0.120 0.000) 0.830 3.477 ( 1.585 1.054 -0.000) 1.903 3.480 ( 0.833 1.358 0.000) 1.593 3.791 ( 0.362 0.422 0.000) 0.555 3.796 ( 0.663 0.578 0.000) 0.880 3.816 ( -0.217 -0.246 0.000) 0.328 3.826 ( -0.191 -0.128 0.000) 0.230 5.268 ( 1.768 1.633 0.000) 2.407 5.462 ( -3.973 -3.586 0.000) 5.351 5.609 ( -2.046 -0.008 0.000) 2.046 5.693 ( 4.071 -2.867 0.000) 4.980 5.709 ( -1.560 -3.280 0.000) 3.632 5.719 ( -3.866 -1.657 0.000) 4.206 5.763 ( -0.912 4.196 0.000) 4.294 5.886 ( -0.146 -0.396 0.000) 0.422 5.923 ( 2.041 1.633 0.000) 2.614 6.052 ( 6.453 6.146 0.000) 8.912 6.199 ( -5.030 -5.603 -0.000) 7.530 6.259 ( 0.072 -1.015 -0.000) 1.018 6.283 ( -0.359 -0.379 0.000) 0.522 6.337 ( -1.798 0.205 0.000) 1.809 6.409 ( -0.031 0.049 0.000) 0.058 6.477 ( -0.849 -0.865 -0.000) 1.212 6.580 ( 3.353 3.266 0.000) 4.681 6.697 ( -0.906 -0.862 0.000) 1.250 6.746 ( 0.776 0.588 -0.000) 0.973 6.765 ( -0.091 0.889 0.000) 0.893 6.776 ( 1.467 0.182 -0.000) 1.479 6.932 ( 0.539 -0.840 -0.000) 0.998 6.933 ( 2.367 2.493 0.000) 3.438 6.940 ( -1.973 -0.216 -0.000) 1.985 7.024 ( -2.195 -2.852 -0.000) 3.599 7.072 ( 0.325 0.576 -0.000) 0.661 7.078 ( 0.786 0.971 0.000) 1.249 7.083 ( 0.502 1.643 -0.000) 1.718 7.130 ( 2.456 1.416 0.000) 2.835 7.207 ( 0.852 -0.727 0.000) 1.120 7.341 ( 1.943 4.310 0.000) 4.728 7.365 ( -0.185 -1.165 0.000) 1.180 7.547 ( -1.478 -1.678 0.000) 2.236 7.651 ( -4.961 -1.613 0.000) 5.217 7.723 ( -0.088 -4.934 0.000) 4.934 7.797 ( -2.843 -1.977 0.000) 3.463 7.856 ( -0.946 0.340 -0.000) 1.006 7.875 ( 1.414 1.457 0.000) 2.030 7.986 ( 3.491 1.775 0.000) 3.916 8.021 ( -0.970 0.437 -0.000) 1.063 8.050 ( 1.558 -0.514 -0.000) 1.641 8.059 ( 1.149 3.047 0.000) 3.257 8.227 ( -0.165 0.242 -0.000) 0.292 8.231 ( -1.225 -1.675 0.000) 2.075 9.121 ( 0.019 0.177 0.000) 0.178 9.125 ( 0.298 0.160 0.000) 0.338 9.128 ( -0.061 -0.105 -0.000) 0.121 9.148 ( -0.467 -0.441 0.000) 0.642 ======================= Grid point 89 (26/28) ======================= q-point: ( 0.40 0.20 -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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.811 2.463 -0.000) 2.594 0.727 ( 0.649 -1.185 0.000) 1.351 0.831 ( -1.388 3.104 0.000) 3.400 0.862 ( -0.629 -1.200 -0.000) 1.355 0.919 ( -0.135 1.117 0.000) 1.125 0.936 ( 1.136 2.153 -0.000) 2.435 0.956 ( 0.051 -0.133 -0.000) 0.143 0.978 ( 5.181 1.703 -0.000) 5.454 1.040 ( -1.696 0.057 -0.000) 1.697 1.060 ( 0.810 0.021 -0.000) 0.810 1.061 ( -4.881 0.998 0.000) 4.983 1.088 ( -1.410 -1.132 0.000) 1.808 1.119 ( 3.301 -0.156 0.000) 3.305 1.146 ( -1.044 -1.488 0.000) 1.818 1.171 ( 2.581 1.597 0.000) 3.035 1.203 ( -0.563 -0.182 0.000) 0.592 1.236 ( 0.795 -0.452 0.000) 0.915 1.253 ( -5.100 -2.197 -0.000) 5.553 1.311 ( 3.413 1.124 0.000) 3.594 1.324 ( -1.488 0.501 -0.000) 1.570 1.371 ( 1.701 -2.733 0.000) 3.219 1.397 ( -0.901 -2.714 0.000) 2.859 1.424 ( -0.929 -3.540 0.000) 3.660 1.433 ( -2.951 -3.859 -0.000) 4.858 1.499 ( 0.368 2.294 -0.000) 2.324 1.503 ( -0.849 0.603 0.000) 1.041 1.557 ( 1.417 -0.037 0.000) 1.417 1.577 ( -1.619 -1.114 0.000) 1.965 1.622 ( 1.077 -1.123 0.000) 1.556 1.660 ( -0.734 -0.779 0.000) 1.070 1.726 ( 2.448 2.296 0.000) 3.356 1.762 ( -0.220 -1.272 0.000) 1.291 1.769 ( 0.634 1.041 0.000) 1.219 1.779 ( 0.244 -0.787 0.000) 0.824 1.805 ( -0.426 1.977 -0.000) 2.022 1.831 ( 0.676 1.706 0.000) 1.835 1.854 ( -0.791 -0.859 0.000) 1.167 1.855 ( 0.803 0.205 -0.000) 0.829 1.863 ( -1.826 -0.157 -0.000) 1.832 1.904 ( -0.963 -0.465 -0.000) 1.070 1.923 ( 2.159 0.895 -0.000) 2.338 1.928 ( -1.307 -0.474 0.000) 1.391 1.946 ( -2.599 1.897 0.000) 3.218 1.973 ( 2.428 -0.266 -0.000) 2.443 2.015 ( -0.415 0.635 -0.000) 0.758 2.034 ( -1.178 -0.019 -0.000) 1.178 2.042 ( 0.195 1.935 0.000) 1.945 2.069 ( -1.199 -0.470 -0.000) 1.288 2.078 ( 1.171 0.894 0.000) 1.473 2.084 ( 0.910 -1.422 -0.000) 1.688 2.134 ( 0.523 -2.107 -0.000) 2.171 2.145 ( -1.675 -0.785 0.000) 1.850 2.169 ( 2.401 -1.275 -0.000) 2.719 2.174 ( -1.077 -1.583 -0.000) 1.915 2.199 ( -0.179 1.875 -0.000) 1.883 2.215 ( 1.016 -0.397 0.000) 1.091 2.231 ( 0.716 0.589 0.000) 0.927 2.233 ( 0.681 -0.158 -0.000) 0.699 2.296 ( 0.249 0.491 0.000) 0.551 2.299 ( 1.807 -0.111 0.000) 1.811 2.313 ( -2.507 0.071 0.000) 2.508 2.319 ( -0.444 -2.375 -0.000) 2.416 2.349 ( -1.785 0.085 0.000) 1.787 2.385 ( -1.231 -1.869 -0.000) 2.238 2.428 ( -2.482 2.348 -0.000) 3.416 2.440 ( 2.428 -1.683 0.000) 2.955 2.471 ( 2.935 0.676 0.000) 3.012 2.494 ( -1.176 -0.465 -0.000) 1.264 2.504 ( 1.052 -0.225 0.000) 1.076 2.526 ( -3.249 -2.355 -0.000) 4.013 2.544 ( 2.272 1.860 0.000) 2.936 2.591 ( -0.831 0.282 0.000) 0.877 2.631 ( -2.342 2.440 -0.000) 3.383 2.644 ( 1.462 0.590 0.000) 1.576 2.691 ( 1.441 -0.168 -0.000) 1.451 2.703 ( -0.204 -0.839 0.000) 0.863 2.721 ( 0.552 1.380 0.000) 1.487 2.737 ( -0.164 0.861 0.000) 0.876 2.764 ( -0.514 -0.691 0.000) 0.861 2.784 ( -0.620 1.270 -0.000) 1.413 2.883 ( 3.523 -0.845 0.000) 3.623 2.953 ( -3.711 -1.839 0.000) 4.142 3.085 ( 3.001 1.594 0.000) 3.398 3.105 ( -0.585 1.100 -0.000) 1.246 3.155 ( -0.112 0.256 -0.000) 0.279 3.199 ( -1.044 -1.532 -0.000) 1.854 3.211 ( -3.501 0.457 0.000) 3.531 3.215 ( 1.844 -1.129 0.000) 2.162 3.298 ( 0.428 -1.475 0.000) 1.536 3.320 ( -0.075 -1.254 0.000) 1.256 3.492 ( 0.367 1.560 0.000) 1.603 3.503 ( 0.906 1.276 -0.000) 1.565 3.800 ( 0.536 0.174 0.000) 0.564 3.810 ( 0.760 0.419 0.000) 0.868 3.810 ( -0.433 -0.103 -0.000) 0.445 3.819 ( -0.483 0.177 -0.000) 0.514 5.316 ( 3.365 0.665 0.000) 3.430 5.380 ( -4.315 -0.974 0.000) 4.424 5.598 ( 0.781 -1.154 0.000) 1.393 5.650 ( -2.853 -0.920 0.000) 2.998 5.677 ( -1.795 -1.818 0.000) 2.554 5.721 ( -1.090 0.780 0.000) 1.340 5.790 ( 4.024 -1.044 0.000) 4.157 5.870 ( -1.526 -0.678 0.000) 1.670 5.993 ( 4.829 -0.990 -0.000) 4.929 6.096 ( -5.915 -4.103 -0.000) 7.198 6.169 ( 5.522 4.566 0.000) 7.165 6.258 ( -1.413 0.563 -0.000) 1.521 6.278 ( -2.984 1.956 -0.000) 3.568 6.281 ( 0.435 0.002 0.000) 0.435 6.418 ( 1.139 0.826 0.000) 1.407 6.448 ( -1.870 0.388 -0.000) 1.910 6.655 ( 4.119 1.834 0.000) 4.509 6.682 ( -0.955 -0.835 -0.000) 1.268 6.735 ( -1.806 0.297 -0.000) 1.831 6.749 ( -0.332 0.692 0.000) 0.767 6.830 ( 2.897 -2.942 -0.000) 4.129 6.888 ( -2.909 -3.147 -0.000) 4.285 6.950 ( 0.902 1.257 0.000) 1.547 6.995 ( -1.046 -0.740 -0.000) 1.281 7.000 ( 4.516 1.986 0.000) 4.933 7.048 ( -2.205 0.767 -0.000) 2.334 7.099 ( 1.095 1.221 -0.000) 1.640 7.110 ( 1.279 1.920 0.000) 2.307 7.156 ( 0.076 1.686 0.000) 1.687 7.193 ( -1.923 2.961 0.000) 3.531 7.372 ( 0.423 0.300 0.000) 0.519 7.399 ( 3.957 0.315 0.000) 3.969 7.522 ( -1.001 -0.970 0.000) 1.394 7.548 ( -4.148 -0.631 0.000) 4.195 7.738 ( 0.981 -6.708 0.000) 6.779 7.741 ( -3.051 -5.004 0.000) 5.861 7.865 ( 1.618 1.408 -0.000) 2.144 7.883 ( -0.410 1.110 0.000) 1.183 7.992 ( -1.036 3.426 -0.000) 3.579 8.004 ( -0.627 5.417 0.000) 5.453 8.094 ( 1.215 -2.100 -0.000) 2.426 8.111 ( 3.840 -1.923 0.000) 4.295 8.206 ( -2.190 0.134 -0.000) 2.194 8.212 ( -0.364 -0.616 0.000) 0.715 9.122 ( 0.140 0.053 0.000) 0.150 9.127 ( -0.023 -0.015 -0.000) 0.028 9.131 ( 0.378 0.046 0.000) 0.381 9.138 ( -0.617 -0.203 0.000) 0.650 ======================= Grid point 91 (27/28) ======================= q-point: (-0.40 0.20 -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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.826 0.834 0.000) 1.174 0.715 ( -1.805 0.970 0.000) 2.049 0.836 ( 2.090 1.368 -0.000) 2.498 0.853 ( 0.151 -2.025 0.000) 2.030 0.900 ( -3.480 5.458 0.000) 6.473 0.903 ( -0.962 2.104 -0.000) 2.313 0.988 ( -2.005 -0.526 -0.000) 2.073 0.994 ( -2.487 -1.535 -0.000) 2.923 1.027 ( 5.627 1.515 0.000) 5.827 1.056 ( 0.089 0.551 0.000) 0.559 1.080 ( 0.929 -2.085 -0.000) 2.283 1.105 ( 2.484 -2.618 0.000) 3.609 1.108 ( -0.423 2.069 -0.000) 2.112 1.151 ( -4.221 1.209 0.000) 4.391 1.171 ( 1.343 -0.109 -0.000) 1.348 1.220 ( 3.111 2.649 0.000) 4.086 1.222 ( 1.018 -0.755 -0.000) 1.267 1.275 ( 0.164 -3.097 0.000) 3.101 1.277 ( -2.083 1.209 -0.000) 2.408 1.285 ( -2.791 -3.346 -0.000) 4.357 1.393 ( 2.065 1.691 -0.000) 2.669 1.397 ( -0.686 -2.381 0.000) 2.477 1.439 ( 0.777 -4.070 0.000) 4.143 1.450 ( 3.655 -4.465 0.000) 5.770 1.486 ( 0.325 -0.722 -0.000) 0.792 1.508 ( 1.078 0.305 0.000) 1.121 1.562 ( -0.527 -0.027 0.000) 0.528 1.569 ( 0.326 0.630 -0.000) 0.709 1.622 ( -3.508 0.755 0.000) 3.588 1.652 ( 1.745 -1.916 0.000) 2.592 1.716 ( -3.015 0.713 0.000) 3.098 1.723 ( -0.251 2.007 -0.000) 2.023 1.800 ( 1.283 0.490 0.000) 1.373 1.806 ( -0.764 -0.382 -0.000) 0.855 1.816 ( 1.127 1.642 -0.000) 1.992 1.821 ( -0.073 -0.216 0.000) 0.228 1.834 ( -1.272 -0.146 0.000) 1.281 1.870 ( -1.909 -0.405 -0.000) 1.951 1.874 ( 2.096 1.143 0.000) 2.387 1.879 ( 1.728 -0.477 0.000) 1.793 1.911 ( -0.747 -0.208 -0.000) 0.775 1.928 ( 1.423 1.506 0.000) 2.072 1.945 ( 0.442 -0.537 0.000) 0.696 1.992 ( -1.025 1.193 0.000) 1.573 2.013 ( -0.541 -0.013 0.000) 0.541 2.030 ( 2.122 0.769 -0.000) 2.257 2.038 ( -1.972 1.362 0.000) 2.396 2.063 ( 0.991 0.289 -0.000) 1.032 2.103 ( -2.235 -0.272 -0.000) 2.252 2.116 ( 2.015 -2.594 0.000) 3.285 2.116 ( 0.350 -0.037 -0.000) 0.352 2.125 ( 0.927 -0.730 0.000) 1.180 2.134 ( -0.318 -1.408 -0.000) 1.443 2.184 ( -1.328 1.355 0.000) 1.897 2.196 ( -1.618 0.858 0.000) 1.832 2.231 ( 0.268 -3.545 0.000) 3.555 2.249 ( 0.412 0.032 0.000) 0.413 2.272 ( -1.135 0.143 -0.000) 1.144 2.275 ( 1.160 -1.551 0.000) 1.937 2.300 ( -1.238 1.564 0.000) 1.995 2.300 ( 1.929 -1.596 -0.000) 2.504 2.340 ( -0.936 -0.037 -0.000) 0.937 2.343 ( 2.423 -0.063 0.000) 2.424 2.354 ( 0.346 -1.356 0.000) 1.399 2.392 ( -0.705 2.994 0.000) 3.076 2.470 ( -1.033 -0.625 -0.000) 1.207 2.482 ( 1.214 -0.362 0.000) 1.267 2.486 ( -1.635 -0.818 -0.000) 1.828 2.498 ( -0.441 -0.942 -0.000) 1.040 2.531 ( 2.952 -1.456 0.000) 3.291 2.555 ( -2.375 1.608 -0.000) 2.869 2.599 ( 2.569 0.072 0.000) 2.570 2.609 ( -0.301 1.624 -0.000) 1.652 2.655 ( 0.204 1.978 -0.000) 1.989 2.692 ( -0.916 -0.382 0.000) 0.992 2.709 ( -0.279 -0.953 -0.000) 0.993 2.735 ( 1.339 0.133 0.000) 1.346 2.741 ( -1.586 0.498 -0.000) 1.663 2.747 ( 1.754 1.061 0.000) 2.050 2.765 ( -1.642 1.129 0.000) 1.993 2.888 ( -3.115 -0.670 0.000) 3.187 2.953 ( 3.788 -1.887 0.000) 4.232 3.077 ( -2.165 1.468 -0.000) 2.616 3.128 ( 0.019 1.754 -0.000) 1.754 3.160 ( -0.043 0.147 0.000) 0.153 3.174 ( 1.907 -0.431 -0.000) 1.955 3.185 ( -0.781 -1.779 0.000) 1.942 3.254 ( 2.121 -0.380 0.000) 2.155 3.306 ( -1.373 -2.054 0.000) 2.471 3.306 ( 0.446 -0.784 -0.000) 0.902 3.491 ( -0.446 1.637 -0.000) 1.697 3.504 ( -0.821 1.206 0.000) 1.459 3.801 ( -0.561 0.126 0.000) 0.575 3.808 ( -0.692 0.472 0.000) 0.838 3.809 ( 0.470 -0.071 -0.000) 0.476 3.821 ( 0.407 0.135 0.000) 0.429 5.311 ( -3.035 0.686 0.000) 3.112 5.387 ( 4.140 -1.068 0.000) 4.276 5.617 ( -0.886 -2.982 0.000) 3.111 5.636 ( 3.305 -1.206 0.000) 3.518 5.660 ( 0.364 2.626 -0.000) 2.651 5.709 ( -0.027 -1.632 0.000) 1.632 5.830 ( -2.880 -0.976 0.000) 3.040 5.856 ( 2.795 -0.743 0.000) 2.892 5.990 ( -5.092 -1.296 0.000) 5.254 6.092 ( 5.698 -3.483 -0.000) 6.678 6.167 ( -6.034 5.287 0.000) 8.023 6.235 ( 1.796 0.860 -0.000) 1.991 6.275 ( 0.489 -0.357 0.000) 0.605 6.311 ( 2.415 0.989 0.000) 2.609 6.419 ( -1.123 0.722 0.000) 1.335 6.449 ( 1.971 0.594 -0.000) 2.058 6.646 ( -3.125 1.296 0.000) 3.383 6.695 ( -0.376 -0.816 0.000) 0.898 6.731 ( 1.870 0.799 -0.000) 2.034 6.747 ( 0.582 1.019 0.000) 1.173 6.830 ( -3.427 -3.288 0.000) 4.749 6.881 ( 2.763 -2.742 -0.000) 3.893 6.972 ( 1.173 0.204 0.000) 1.190 6.972 ( -1.656 0.680 -0.000) 1.790 6.997 ( -2.655 1.390 -0.000) 2.997 7.068 ( 1.856 0.919 0.000) 2.071 7.104 ( -1.542 1.591 0.000) 2.216 7.107 ( -0.475 0.239 -0.000) 0.532 7.157 ( -1.616 3.734 0.000) 4.069 7.173 ( 2.009 2.128 0.000) 2.927 7.355 ( -0.782 -0.358 0.000) 0.860 7.426 ( -3.087 0.830 0.000) 3.197 7.522 ( 0.605 -0.748 0.000) 0.962 7.562 ( 6.072 -0.399 0.000) 6.085 7.696 ( -1.353 -6.213 0.000) 6.358 7.762 ( 1.697 -5.416 0.000) 5.675 7.869 ( -0.879 0.145 -0.000) 0.891 7.890 ( 0.283 1.588 0.000) 1.614 7.988 ( 0.348 4.870 -0.000) 4.883 8.000 ( 0.876 4.007 0.000) 4.102 8.080 ( -2.145 -2.236 -0.000) 3.099 8.138 ( -3.789 -1.651 0.000) 4.133 8.186 ( 2.796 -0.245 -0.000) 2.806 8.222 ( 0.832 -0.166 0.000) 0.849 9.126 ( 0.167 -0.019 -0.000) 0.168 9.126 ( -0.217 -0.037 0.000) 0.220 9.128 ( -0.326 0.130 0.000) 0.351 9.139 ( 0.500 -0.194 0.000) 0.536 ======================= Grid point 99 (28/28) ======================= q-point: ( 0.40 0.40 -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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 1.224 1.451 -0.000) 1.898 0.736 ( 1.385 1.408 0.000) 1.976 0.821 ( -0.827 -1.681 -0.000) 1.874 0.826 ( -1.858 -1.496 -0.000) 2.386 0.937 ( 0.460 0.071 0.000) 0.466 0.950 ( -1.326 -0.358 0.000) 1.374 1.004 ( 2.299 3.855 0.000) 4.489 1.005 ( 3.795 1.966 -0.000) 4.274 1.055 ( -1.188 -0.854 -0.000) 1.464 1.063 ( -0.298 -1.644 0.000) 1.671 1.075 ( 1.923 1.925 -0.000) 2.721 1.097 ( 2.491 -0.646 0.000) 2.574 1.136 ( -3.051 2.689 -0.000) 4.067 1.139 ( 1.292 1.686 0.000) 2.124 1.183 ( 2.364 0.912 0.000) 2.534 1.208 ( -1.450 1.649 -0.000) 2.196 1.214 ( 0.365 -2.146 0.000) 2.176 1.222 ( -2.882 -1.427 -0.000) 3.216 1.280 ( 1.423 -3.522 0.000) 3.799 1.296 ( -1.140 -1.411 -0.000) 1.814 1.353 ( -3.604 -1.309 0.000) 3.834 1.358 ( -3.480 -3.472 -0.000) 4.916 1.389 ( 1.668 0.814 -0.000) 1.856 1.403 ( -0.819 2.034 0.000) 2.193 1.469 ( -0.287 -3.851 0.000) 3.862 1.476 ( -3.094 -1.547 -0.000) 3.459 1.571 ( 0.926 1.189 0.000) 1.507 1.576 ( 0.302 0.540 -0.000) 0.619 1.627 ( -0.138 0.825 0.000) 0.836 1.641 ( -0.309 -1.437 0.000) 1.469 1.741 ( 1.805 -0.116 -0.000) 1.808 1.752 ( 0.107 0.576 0.000) 0.586 1.772 ( -0.784 -1.170 0.000) 1.408 1.778 ( -1.816 0.287 0.000) 1.839 1.842 ( 1.429 2.486 0.000) 2.867 1.856 ( 2.195 0.127 0.000) 2.199 1.859 ( 1.482 1.190 0.000) 1.901 1.869 ( -0.018 1.579 0.000) 1.579 1.871 ( -0.163 0.244 -0.000) 0.294 1.891 ( 0.019 -1.357 -0.000) 1.357 1.920 ( 0.400 -0.524 -0.000) 0.659 1.929 ( -1.476 -0.181 -0.000) 1.487 1.972 ( 3.202 -0.359 0.000) 3.222 1.984 ( -1.291 1.681 -0.000) 2.120 2.009 ( -0.424 0.110 0.000) 0.438 2.023 ( -1.224 -1.133 0.000) 1.668 2.052 ( 0.672 0.861 0.000) 1.092 2.064 ( -0.512 -0.294 -0.000) 0.590 2.088 ( 0.750 0.601 -0.000) 0.961 2.103 ( -0.772 1.087 0.000) 1.334 2.111 ( 0.562 0.303 -0.000) 0.638 2.116 ( -0.537 -1.845 0.000) 1.921 2.136 ( 1.038 -2.387 0.000) 2.603 2.151 ( -3.320 -0.392 -0.000) 3.343 2.198 ( 0.178 -0.206 -0.000) 0.272 2.218 ( -1.772 -1.509 0.000) 2.327 2.232 ( -1.804 0.161 -0.000) 1.811 2.240 ( -0.703 -2.967 0.000) 3.049 2.270 ( 3.191 4.214 0.000) 5.286 2.318 ( 0.883 -0.770 0.000) 1.171 2.326 ( 1.209 0.759 0.000) 1.428 2.331 ( -0.873 1.975 -0.000) 2.159 2.344 ( -0.300 -0.612 0.000) 0.682 2.348 ( -0.003 -1.115 0.000) 1.115 2.412 ( 0.513 -0.094 0.000) 0.522 2.446 ( -2.699 -2.019 0.000) 3.371 2.483 ( 1.348 0.671 -0.000) 1.506 2.487 ( -0.081 0.637 0.000) 0.642 2.493 ( 1.027 -0.564 0.000) 1.172 2.507 ( -1.624 -0.297 0.000) 1.651 2.578 ( 1.196 1.555 0.000) 1.962 2.595 ( -0.312 -0.252 0.000) 0.401 2.655 ( 2.533 0.873 0.000) 2.679 2.670 ( -0.424 1.264 -0.000) 1.333 2.689 ( 0.152 -0.138 -0.000) 0.205 2.691 ( -0.540 0.028 0.000) 0.540 2.732 ( -1.350 0.248 -0.000) 1.373 2.733 ( 0.064 -2.151 0.000) 2.152 2.779 ( 0.568 2.297 0.000) 2.366 2.790 ( 1.647 -0.491 0.000) 1.719 2.877 ( 0.090 0.641 0.000) 0.647 2.908 ( -2.502 -2.659 -0.000) 3.651 3.120 ( 2.987 1.994 0.000) 3.591 3.146 ( -0.449 3.207 -0.000) 3.239 3.161 ( -0.608 0.341 -0.000) 0.697 3.168 ( -0.269 -1.191 0.000) 1.221 3.178 ( 2.178 -2.714 -0.000) 3.480 3.214 ( -3.570 -1.103 0.000) 3.737 3.282 ( -0.155 0.076 0.000) 0.173 3.293 ( -0.737 -1.220 0.000) 1.425 3.520 ( 0.966 0.464 0.000) 1.072 3.520 ( 0.449 0.956 -0.000) 1.056 3.804 ( 0.194 0.224 0.000) 0.296 3.807 ( -0.155 -0.183 0.000) 0.240 3.818 ( 0.443 0.363 0.000) 0.573 3.822 ( -0.076 0.004 -0.000) 0.077 5.332 ( 1.492 1.149 0.000) 1.883 5.360 ( -1.694 -1.287 0.000) 2.127 5.578 ( -0.606 -0.345 0.000) 0.697 5.598 ( -2.243 -2.533 0.000) 3.384 5.699 ( 0.529 2.325 0.000) 2.385 5.718 ( 2.109 -1.116 0.000) 2.386 5.793 ( -1.226 1.602 -0.000) 2.017 5.830 ( -1.962 -3.297 0.000) 3.837 6.001 ( 1.701 1.464 0.000) 2.245 6.038 ( -2.427 -2.290 -0.000) 3.337 6.236 ( 1.312 2.255 -0.000) 2.609 6.247 ( 0.413 -0.657 -0.000) 0.776 6.283 ( 1.742 0.496 0.000) 1.811 6.306 ( -1.316 0.039 0.000) 1.317 6.436 ( 0.967 0.898 0.000) 1.319 6.450 ( -0.576 -0.383 -0.000) 0.692 6.693 ( 0.536 2.177 0.000) 2.242 6.694 ( 3.537 1.295 -0.000) 3.767 6.746 ( 0.870 -1.285 -0.000) 1.552 6.752 ( -3.095 1.997 0.000) 3.684 6.776 ( 0.551 -2.198 -0.000) 2.266 6.818 ( -3.846 -3.617 -0.000) 5.280 6.980 ( 0.226 1.178 0.000) 1.200 6.984 ( 0.599 -0.343 -0.000) 0.690 7.033 ( 2.186 1.492 0.000) 2.647 7.058 ( -1.218 -0.170 0.000) 1.229 7.132 ( 1.254 2.225 -0.000) 2.554 7.140 ( 2.119 0.685 0.000) 2.227 7.187 ( -0.545 1.519 0.000) 1.614 7.202 ( 0.373 -1.605 0.000) 1.648 7.404 ( 5.122 0.841 0.000) 5.191 7.428 ( -0.798 3.783 0.000) 3.866 7.510 ( -0.358 0.068 0.000) 0.364 7.533 ( -2.398 -1.585 0.000) 2.874 7.622 ( -0.717 -3.912 0.000) 3.977 7.656 ( -5.439 -3.741 0.000) 6.601 7.887 ( 1.394 0.972 -0.000) 1.699 7.900 ( -0.277 0.335 0.000) 0.435 8.049 ( -0.470 2.009 -0.000) 2.063 8.054 ( 1.738 -0.880 -0.000) 1.948 8.079 ( 3.434 -0.593 0.000) 3.485 8.095 ( -2.078 2.486 0.000) 3.240 8.188 ( 0.389 -1.234 -0.000) 1.293 8.201 ( -1.819 -0.738 0.000) 1.963 9.125 ( 0.003 0.208 0.000) 0.208 9.126 ( 0.079 -0.078 -0.000) 0.111 9.131 ( 0.161 -0.012 0.000) 0.162 9.134 ( -0.309 -0.184 0.000) 0.360 =================== 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 3/21600 10.0 6.481 6.481 6.604 -0.000 0.000 0.000 3/21600 20.0 1.298 1.298 1.743 -0.000 0.000 0.000 3/21600 30.0 0.658 0.658 0.938 -0.000 0.000 0.000 3/21600 40.0 0.444 0.444 0.659 -0.000 0.000 0.000 3/21600 50.0 0.339 0.339 0.526 -0.000 0.000 0.000 3/21600 60.0 0.277 0.277 0.448 -0.000 0.000 0.000 3/21600 70.0 0.236 0.236 0.395 -0.000 0.000 0.000 3/21600 80.0 0.206 0.206 0.355 -0.000 0.000 0.000 3/21600 90.0 0.183 0.183 0.323 -0.000 0.000 0.000 3/21600 100.0 0.166 0.166 0.297 -0.000 0.000 0.000 3/21600 110.0 0.151 0.151 0.275 -0.000 0.000 0.000 3/21600 120.0 0.139 0.139 0.255 -0.000 0.000 0.000 3/21600 130.0 0.129 0.129 0.239 -0.000 0.000 0.000 3/21600 140.0 0.120 0.120 0.224 -0.000 0.000 0.000 3/21600 150.0 0.112 0.112 0.211 -0.000 0.000 0.000 3/21600 160.0 0.106 0.106 0.199 -0.000 0.000 0.000 3/21600 170.0 0.100 0.100 0.188 -0.000 0.000 0.000 3/21600 180.0 0.094 0.094 0.179 -0.000 0.000 0.000 3/21600 190.0 0.090 0.090 0.170 -0.000 0.000 0.000 3/21600 200.0 0.085 0.085 0.162 -0.000 0.000 0.000 3/21600 210.0 0.081 0.081 0.155 -0.000 0.000 0.000 3/21600 220.0 0.078 0.078 0.149 -0.000 0.000 0.000 3/21600 230.0 0.074 0.074 0.143 -0.000 0.000 0.000 3/21600 240.0 0.071 0.071 0.137 -0.000 0.000 0.000 3/21600 250.0 0.069 0.069 0.132 -0.000 0.000 0.000 3/21600 260.0 0.066 0.066 0.127 -0.000 0.000 0.000 3/21600 270.0 0.064 0.064 0.123 -0.000 0.000 0.000 3/21600 280.0 0.061 0.061 0.118 -0.000 0.000 0.000 3/21600 290.0 0.059 0.059 0.114 -0.000 0.000 0.000 3/21600 300.0 0.057 0.057 0.111 -0.000 0.000 0.000 3/21600 310.0 0.056 0.056 0.107 -0.000 0.000 0.000 3/21600 320.0 0.054 0.054 0.104 -0.000 0.000 0.000 3/21600 330.0 0.052 0.052 0.101 -0.000 0.000 0.000 3/21600 340.0 0.051 0.051 0.098 -0.000 0.000 0.000 3/21600 350.0 0.049 0.049 0.095 -0.000 0.000 0.000 3/21600 360.0 0.048 0.048 0.093 -0.000 0.000 0.000 3/21600 370.0 0.047 0.047 0.090 -0.000 0.000 0.000 3/21600 380.0 0.045 0.045 0.088 -0.000 0.000 0.000 3/21600 390.0 0.044 0.044 0.086 -0.000 0.000 0.000 3/21600 400.0 0.043 0.043 0.084 -0.000 0.000 0.000 3/21600 410.0 0.042 0.042 0.082 -0.000 0.000 0.000 3/21600 420.0 0.041 0.041 0.080 -0.000 0.000 0.000 3/21600 430.0 0.040 0.040 0.078 -0.000 0.000 0.000 3/21600 440.0 0.039 0.039 0.076 -0.000 0.000 0.000 3/21600 450.0 0.038 0.038 0.075 -0.000 0.000 0.000 3/21600 460.0 0.038 0.038 0.073 -0.000 0.000 0.000 3/21600 470.0 0.037 0.037 0.071 -0.000 0.000 0.000 3/21600 480.0 0.036 0.036 0.070 -0.000 0.000 0.000 3/21600 490.0 0.035 0.035 0.069 -0.000 0.000 0.000 3/21600 500.0 0.035 0.035 0.067 -0.000 0.000 0.000 3/21600 510.0 0.034 0.034 0.066 -0.000 0.000 0.000 3/21600 520.0 0.033 0.033 0.065 -0.000 0.000 0.000 3/21600 530.0 0.033 0.033 0.064 -0.000 0.000 0.000 3/21600 540.0 0.032 0.032 0.062 -0.000 0.000 0.000 3/21600 550.0 0.032 0.032 0.061 -0.000 0.000 0.000 3/21600 560.0 0.031 0.031 0.060 -0.000 0.000 0.000 3/21600 570.0 0.030 0.030 0.059 -0.000 0.000 0.000 3/21600 580.0 0.030 0.030 0.058 -0.000 0.000 0.000 3/21600 590.0 0.029 0.029 0.057 -0.000 0.000 0.000 3/21600 600.0 0.029 0.029 0.056 -0.000 0.000 0.000 3/21600 610.0 0.028 0.028 0.055 -0.000 0.000 0.000 3/21600 620.0 0.028 0.028 0.054 -0.000 0.000 0.000 3/21600 630.0 0.028 0.028 0.054 -0.000 0.000 0.000 3/21600 640.0 0.027 0.027 0.053 -0.000 0.000 0.000 3/21600 650.0 0.027 0.027 0.052 -0.000 0.000 0.000 3/21600 660.0 0.026 0.026 0.051 -0.000 0.000 0.000 3/21600 670.0 0.026 0.026 0.050 -0.000 0.000 0.000 3/21600 680.0 0.026 0.026 0.050 -0.000 0.000 0.000 3/21600 690.0 0.025 0.025 0.049 -0.000 0.000 0.000 3/21600 700.0 0.025 0.025 0.048 -0.000 0.000 0.000 3/21600 710.0 0.024 0.024 0.048 -0.000 0.000 0.000 3/21600 720.0 0.024 0.024 0.047 -0.000 0.000 0.000 3/21600 730.0 0.024 0.024 0.046 -0.000 0.000 0.000 3/21600 740.0 0.023 0.023 0.046 -0.000 0.000 0.000 3/21600 750.0 0.023 0.023 0.045 -0.000 0.000 0.000 3/21600 760.0 0.023 0.023 0.044 -0.000 0.000 0.000 3/21600 770.0 0.023 0.023 0.044 -0.000 0.000 0.000 3/21600 780.0 0.022 0.022 0.043 -0.000 0.000 0.000 3/21600 790.0 0.022 0.022 0.043 -0.000 0.000 0.000 3/21600 800.0 0.022 0.022 0.042 -0.000 0.000 0.000 3/21600 810.0 0.021 0.021 0.042 -0.000 0.000 0.000 3/21600 820.0 0.021 0.021 0.041 -0.000 0.000 0.000 3/21600 830.0 0.021 0.021 0.041 -0.000 0.000 0.000 3/21600 840.0 0.021 0.021 0.040 -0.000 0.000 0.000 3/21600 850.0 0.020 0.020 0.040 -0.000 0.000 0.000 3/21600 860.0 0.020 0.020 0.039 -0.000 0.000 0.000 3/21600 870.0 0.020 0.020 0.039 -0.000 0.000 0.000 3/21600 880.0 0.020 0.020 0.038 -0.000 0.000 0.000 3/21600 890.0 0.020 0.020 0.038 -0.000 0.000 0.000 3/21600 900.0 0.019 0.019 0.038 -0.000 0.000 0.000 3/21600 910.0 0.019 0.019 0.037 -0.000 0.000 0.000 3/21600 920.0 0.019 0.019 0.037 -0.000 0.000 0.000 3/21600 930.0 0.019 0.019 0.036 -0.000 0.000 0.000 3/21600 940.0 0.018 0.018 0.036 -0.000 0.000 0.000 3/21600 950.0 0.018 0.018 0.036 -0.000 0.000 0.000 3/21600 960.0 0.018 0.018 0.035 -0.000 0.000 0.000 3/21600 970.0 0.018 0.018 0.035 -0.000 0.000 0.000 3/21600 980.0 0.018 0.018 0.035 -0.000 0.000 0.000 3/21600 990.0 0.018 0.018 0.034 -0.000 0.000 0.000 3/21600 1000.0 0.017 0.017 0.034 -0.000 0.000 0.000 3/21600 Thermal conductivity related properties were written into "kappa-m556.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:56:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|