----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:38:04]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.188510135000000 5.323209360000000 7.698240425000001 b 4.188510135000000 -5.323209360000000 7.698240425000001 c 4.188510135000000 5.323209360000000 -7.698240425000001 Atomic positions (fractional): *1 S 0.93241615921602 0.89175572226741 0.60708529255529 32.065 2 S 0.56758384078398 0.17466913333927 0.95933956305139 32.065 3 S 0.21532957028788 0.60824427773259 0.04066043694861 32.065 4 S 0.28467042971213 0.32533086666073 0.39291470744471 32.065 5 S 0.06758384078398 0.10824427773259 0.39291470744471 32.065 6 S 0.43241615921602 0.82533086666073 0.04066043694861 32.065 7 S 0.78467042971212 0.39175572226741 0.95933956305139 32.065 8 S 0.71532957028788 0.67466913333927 0.60708529255529 32.065 *9 S 0.48876784319757 0.64623197916334 0.43506600437446 32.065 10 S 0.01123215680243 0.44629816117689 0.15746413596577 32.065 11 S 0.28883402521112 0.85376802083666 0.84253586403423 32.065 12 S 0.21116597478888 0.05370183882311 0.56493399562554 32.065 13 S 0.51123215680243 0.35376802083666 0.56493399562554 32.065 14 S 0.98876784319757 0.55370183882311 0.84253586403423 32.065 15 S 0.71116597478888 0.14623197916334 0.15746413596577 32.065 16 S 0.78883402521112 0.94629816117689 0.43506600437446 32.065 *17 S 0.84566979140935 0.92602156373313 0.77169135514247 32.065 18 S 0.65433020859065 0.42602156373312 0.08035177232378 32.065 19 S 0.34566979140935 0.57397843626687 0.91964822767622 32.065 20 S 0.15433020859065 0.07397843626688 0.22830864485753 32.065 *21 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 22 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 *23 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 24 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 *25 Au 0.38691806944737 0.75000000000000 0.63691806944737 196.967 26 Au 0.11308193055263 0.75000000000000 0.36308193055263 196.967 27 Au 0.61308193055263 0.25000000000000 0.36308193055263 196.967 28 Au 0.88691806944737 0.25000000000000 0.63691806944737 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.377020269999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.646418720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.396480850000001 Atomic positions (fractional): *1 S 0.78321242780334 0.82387286475195 0.10854329446407 32.065 > 1 2 S 0.28321242780334 0.67612713524805 0.89145670553593 32.065 > 2 3 S 0.71678757219666 0.32387286475195 0.89145670553593 32.065 > 3 4 S 0.21678757219666 0.17612713524805 0.10854329446407 32.065 > 4 5 S 0.21678757219666 0.17612713524805 0.89145670553593 32.065 > 5 6 S 0.71678757219666 0.32387286475195 0.10854329446407 32.065 > 6 7 S 0.28321242780334 0.67612713524805 0.10854329446407 32.065 > 7 8 S 0.78321242780334 0.82387286475195 0.89145670553593 32.065 > 8 *9 S 0.79626507017011 0.63880093420434 0.84996690899323 32.065 > 9 10 S 0.79626507017011 0.36119906579566 0.65003309100677 32.065 > 10 11 S 0.20373492982989 0.63880093420434 0.65003309100677 32.065 > 11 12 S 0.20373492982989 0.36119906579566 0.84996690899323 32.065 > 12 13 S 0.20373492982989 0.36119906579566 0.15003309100678 32.065 > 13 14 S 0.20373492982989 0.63880093420434 0.34996690899323 32.065 > 14 15 S 0.79626507017011 0.36119906579566 0.34996690899323 32.065 > 15 16 S 0.79626507017011 0.63880093420434 0.15003309100678 32.065 > 16 *17 S 0.92602156373313 0.84566979140935 0.00000000000000 32.065 > 17 18 S 0.42602156373312 0.65433020859065 0.00000000000000 32.065 > 18 19 S 0.57397843626687 0.34566979140935 0.00000000000000 32.065 > 19 20 S 0.07397843626688 0.15433020859065 0.00000000000000 32.065 > 20 21 S 0.28321242780334 0.32387286475195 0.60854329446407 32.065 > 1 22 S 0.78321242780334 0.17612713524805 0.39145670553593 32.065 > 2 23 S 0.21678757219666 0.82387286475195 0.39145670553593 32.065 > 3 24 S 0.71678757219666 0.67612713524805 0.60854329446407 32.065 > 4 25 S 0.71678757219666 0.67612713524805 0.39145670553593 32.065 > 5 26 S 0.21678757219666 0.82387286475195 0.60854329446407 32.065 > 6 27 S 0.78321242780334 0.17612713524805 0.60854329446407 32.065 > 7 28 S 0.28321242780334 0.32387286475195 0.39145670553593 32.065 > 8 29 S 0.29626507017011 0.13880093420434 0.34996690899323 32.065 > 9 30 S 0.29626507017011 0.86119906579566 0.15003309100678 32.065 > 10 31 S 0.70373492982989 0.13880093420434 0.15003309100678 32.065 > 11 32 S 0.70373492982989 0.86119906579566 0.34996690899323 32.065 > 12 33 S 0.70373492982989 0.86119906579566 0.65003309100677 32.065 > 13 34 S 0.70373492982989 0.13880093420434 0.84996690899323 32.065 > 14 35 S 0.29626507017011 0.86119906579566 0.84996690899323 32.065 > 15 36 S 0.29626507017011 0.13880093420434 0.65003309100677 32.065 > 16 37 S 0.42602156373312 0.34566979140935 0.50000000000000 32.065 > 17 38 S 0.92602156373313 0.15433020859065 0.50000000000000 32.065 > 18 39 S 0.07397843626688 0.84566979140935 0.50000000000000 32.065 > 19 40 S 0.57397843626687 0.65433020859065 0.50000000000000 32.065 > 20 *41 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 21 42 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 22 *43 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 23 44 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 24 45 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 21 46 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 22 47 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 23 48 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 24 *49 Au 0.00000000000000 0.63691806944737 0.75000000000000 196.967 > 25 50 Au 0.00000000000000 0.36308193055263 0.75000000000000 196.967 > 26 51 Au 0.00000000000000 0.36308193055263 0.25000000000000 196.967 > 27 52 Au 0.00000000000000 0.63691806944737 0.25000000000000 196.967 > 28 53 Au 0.50000000000000 0.13691806944737 0.25000000000000 196.967 > 25 54 Au 0.50000000000000 0.86308193055263 0.25000000000000 196.967 > 26 55 Au 0.50000000000000 0.86308193055263 0.75000000000000 196.967 > 27 56 Au 0.50000000000000 0.13691806944737 0.75000000000000 196.967 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.754040539999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.646418720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.396480850000001 Atomic positions (fractional): *1 S 0.39160621390167 0.82387286475195 0.10854329446407 32.065 > 1 2 S 0.89160621390167 0.82387286475195 0.10854329446407 32.065 > 1 3 S 0.14160621390167 0.67612713524805 0.89145670553593 32.065 > 2 4 S 0.64160621390167 0.67612713524805 0.89145670553593 32.065 > 2 5 S 0.35839378609833 0.32387286475195 0.89145670553593 32.065 > 3 6 S 0.85839378609833 0.32387286475195 0.89145670553593 32.065 > 3 7 S 0.10839378609833 0.17612713524805 0.10854329446407 32.065 > 4 8 S 0.60839378609833 0.17612713524805 0.10854329446407 32.065 > 4 9 S 0.10839378609833 0.17612713524805 0.89145670553593 32.065 > 5 10 S 0.60839378609833 0.17612713524805 0.89145670553593 32.065 > 5 11 S 0.35839378609833 0.32387286475195 0.10854329446407 32.065 > 6 12 S 0.85839378609833 0.32387286475195 0.10854329446407 32.065 > 6 13 S 0.14160621390167 0.67612713524805 0.10854329446407 32.065 > 7 14 S 0.64160621390167 0.67612713524805 0.10854329446407 32.065 > 7 15 S 0.39160621390167 0.82387286475195 0.89145670553593 32.065 > 8 16 S 0.89160621390167 0.82387286475195 0.89145670553593 32.065 > 8 *17 S 0.39813253508506 0.63880093420434 0.84996690899323 32.065 > 9 18 S 0.89813253508506 0.63880093420434 0.84996690899323 32.065 > 9 19 S 0.39813253508506 0.36119906579566 0.65003309100677 32.065 > 10 20 S 0.89813253508506 0.36119906579566 0.65003309100677 32.065 > 10 21 S 0.10186746491494 0.63880093420434 0.65003309100677 32.065 > 11 22 S 0.60186746491494 0.63880093420434 0.65003309100677 32.065 > 11 23 S 0.10186746491494 0.36119906579566 0.84996690899323 32.065 > 12 24 S 0.60186746491494 0.36119906579566 0.84996690899323 32.065 > 12 25 S 0.10186746491494 0.36119906579566 0.15003309100678 32.065 > 13 26 S 0.60186746491494 0.36119906579566 0.15003309100678 32.065 > 13 27 S 0.10186746491494 0.63880093420434 0.34996690899323 32.065 > 14 28 S 0.60186746491494 0.63880093420434 0.34996690899323 32.065 > 14 29 S 0.39813253508506 0.36119906579566 0.34996690899323 32.065 > 15 30 S 0.89813253508506 0.36119906579566 0.34996690899323 32.065 > 15 31 S 0.39813253508506 0.63880093420434 0.15003309100678 32.065 > 16 32 S 0.89813253508506 0.63880093420434 0.15003309100678 32.065 > 16 *33 S 0.46301078186656 0.84566979140935 0.00000000000000 32.065 > 17 34 S 0.96301078186656 0.84566979140935 0.00000000000000 32.065 > 17 35 S 0.21301078186656 0.65433020859065 0.00000000000000 32.065 > 18 36 S 0.71301078186656 0.65433020859065 0.00000000000000 32.065 > 18 37 S 0.28698921813344 0.34566979140935 0.00000000000000 32.065 > 19 38 S 0.78698921813344 0.34566979140935 0.00000000000000 32.065 > 19 39 S 0.03698921813344 0.15433020859065 0.00000000000000 32.065 > 20 40 S 0.53698921813344 0.15433020859065 0.00000000000000 32.065 > 20 41 S 0.14160621390167 0.32387286475195 0.60854329446407 32.065 > 1 42 S 0.64160621390167 0.32387286475195 0.60854329446407 32.065 > 1 43 S 0.39160621390167 0.17612713524805 0.39145670553593 32.065 > 2 44 S 0.89160621390167 0.17612713524805 0.39145670553593 32.065 > 2 45 S 0.10839378609833 0.82387286475195 0.39145670553593 32.065 > 3 46 S 0.60839378609833 0.82387286475195 0.39145670553593 32.065 > 3 47 S 0.35839378609833 0.67612713524805 0.60854329446407 32.065 > 4 48 S 0.85839378609833 0.67612713524805 0.60854329446407 32.065 > 4 49 S 0.35839378609833 0.67612713524805 0.39145670553593 32.065 > 5 50 S 0.85839378609833 0.67612713524805 0.39145670553593 32.065 > 5 51 S 0.10839378609833 0.82387286475195 0.60854329446407 32.065 > 6 52 S 0.60839378609833 0.82387286475195 0.60854329446407 32.065 > 6 53 S 0.39160621390167 0.17612713524805 0.60854329446407 32.065 > 7 54 S 0.89160621390167 0.17612713524805 0.60854329446407 32.065 > 7 55 S 0.14160621390167 0.32387286475195 0.39145670553593 32.065 > 8 56 S 0.64160621390167 0.32387286475195 0.39145670553593 32.065 > 8 57 S 0.14813253508506 0.13880093420434 0.34996690899323 32.065 > 9 58 S 0.64813253508506 0.13880093420434 0.34996690899323 32.065 > 9 59 S 0.14813253508506 0.86119906579566 0.15003309100678 32.065 > 10 60 S 0.64813253508506 0.86119906579566 0.15003309100678 32.065 > 10 61 S 0.35186746491494 0.13880093420434 0.15003309100678 32.065 > 11 62 S 0.85186746491494 0.13880093420434 0.15003309100678 32.065 > 11 63 S 0.35186746491494 0.86119906579566 0.34996690899323 32.065 > 12 64 S 0.85186746491494 0.86119906579566 0.34996690899323 32.065 > 12 65 S 0.35186746491494 0.86119906579566 0.65003309100677 32.065 > 13 66 S 0.85186746491494 0.86119906579566 0.65003309100677 32.065 > 13 67 S 0.35186746491494 0.13880093420434 0.84996690899323 32.065 > 14 68 S 0.85186746491494 0.13880093420434 0.84996690899323 32.065 > 14 69 S 0.14813253508506 0.86119906579566 0.84996690899323 32.065 > 15 70 S 0.64813253508506 0.86119906579566 0.84996690899323 32.065 > 15 71 S 0.14813253508506 0.13880093420434 0.65003309100677 32.065 > 16 72 S 0.64813253508506 0.13880093420434 0.65003309100677 32.065 > 16 73 S 0.21301078186656 0.34566979140935 0.50000000000000 32.065 > 17 74 S 0.71301078186656 0.34566979140935 0.50000000000000 32.065 > 17 75 S 0.46301078186656 0.15433020859065 0.50000000000000 32.065 > 18 76 S 0.96301078186656 0.15433020859065 0.50000000000000 32.065 > 18 77 S 0.03698921813344 0.84566979140935 0.50000000000000 32.065 > 19 78 S 0.53698921813344 0.84566979140935 0.50000000000000 32.065 > 19 79 S 0.28698921813344 0.65433020859065 0.50000000000000 32.065 > 20 80 S 0.78698921813344 0.65433020859065 0.50000000000000 32.065 > 20 *81 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 21 82 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 21 83 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 22 84 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 22 *85 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 23 86 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 23 87 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 24 88 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 24 89 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 21 90 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 21 91 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 22 92 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 22 93 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 23 94 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 23 95 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 24 96 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 24 *97 Au 0.00000000000000 0.63691806944737 0.75000000000000 196.967 > 25 98 Au 0.50000000000000 0.63691806944737 0.75000000000000 196.967 > 25 99 Au 0.00000000000000 0.36308193055263 0.75000000000000 196.967 > 26 100 Au 0.50000000000000 0.36308193055263 0.75000000000000 196.967 > 26 101 Au 0.00000000000000 0.36308193055263 0.25000000000000 196.967 > 27 102 Au 0.50000000000000 0.36308193055263 0.25000000000000 196.967 > 27 103 Au 0.00000000000000 0.63691806944737 0.25000000000000 196.967 > 28 104 Au 0.50000000000000 0.63691806944737 0.25000000000000 196.967 > 28 105 Au 0.25000000000000 0.13691806944737 0.25000000000000 196.967 > 25 106 Au 0.75000000000000 0.13691806944737 0.25000000000000 196.967 > 25 107 Au 0.25000000000000 0.86308193055263 0.25000000000000 196.967 > 26 108 Au 0.75000000000000 0.86308193055263 0.25000000000000 196.967 > 26 109 Au 0.25000000000000 0.86308193055263 0.75000000000000 196.967 > 27 110 Au 0.75000000000000 0.86308193055263 0.75000000000000 196.967 > 27 111 Au 0.25000000000000 0.13691806944737 0.75000000000000 196.967 > 28 112 Au 0.75000000000000 0.13691806944737 0.75000000000000 196.967 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7492915 0.0000000 0.0000000 0.0000000 5.5126526 0.0000000 0.0000000 0.0000000 7.4720623 -------------------------- Born effective charges -------------------------- 1 S 0.0138580 -0.1117529 -0.6101401 0.0694358 0.1876766 -0.1921069 -0.3840418 -0.6119132 0.1184480 2 S 0.0138580 0.1117529 0.6101401 -0.0694358 0.1876766 -0.1921069 0.3840418 -0.6119132 0.1184480 3 S 0.0138580 0.1117529 -0.6101401 -0.0694358 0.1876766 0.1921069 -0.3840418 0.6119132 0.1184480 4 S 0.0138580 -0.1117529 0.6101401 0.0694358 0.1876766 0.1921069 0.3840418 0.6119132 0.1184480 5 S 0.0138580 -0.1117529 -0.6101401 0.0694358 0.1876766 -0.1921069 -0.3840418 -0.6119132 0.1184480 6 S 0.0138580 0.1117529 0.6101401 -0.0694358 0.1876766 -0.1921069 0.3840418 -0.6119132 0.1184480 7 S 0.0138580 0.1117529 -0.6101401 -0.0694358 0.1876766 0.1921069 -0.3840418 0.6119132 0.1184480 8 S 0.0138580 -0.1117529 0.6101401 0.0694358 0.1876766 0.1921069 0.3840418 0.6119132 0.1184480 9 S -0.6262391 0.0452806 -0.1377518 -0.0817886 -0.9862573 0.1710511 0.0049696 -0.6625012 -0.8645357 10 S -0.6262391 -0.0452806 0.1377518 0.0817886 -0.9862573 0.1710511 -0.0049696 -0.6625012 -0.8645357 11 S -0.6262391 -0.0452806 -0.1377518 0.0817886 -0.9862573 -0.1710511 0.0049696 0.6625012 -0.8645357 12 S -0.6262391 0.0452806 0.1377518 -0.0817886 -0.9862573 -0.1710511 -0.0049696 0.6625012 -0.8645357 13 S -0.6262391 0.0452806 -0.1377518 -0.0817886 -0.9862573 0.1710511 0.0049696 -0.6625012 -0.8645357 14 S -0.6262391 -0.0452806 0.1377518 0.0817886 -0.9862573 0.1710511 -0.0049696 -0.6625012 -0.8645357 15 S -0.6262391 -0.0452806 -0.1377518 0.0817886 -0.9862573 -0.1710511 0.0049696 0.6625012 -0.8645357 16 S -0.6262391 0.0452806 0.1377518 -0.0817886 -0.9862573 -0.1710511 -0.0049696 0.6625012 -0.8645357 17 S -0.2558701 0.2825342 0.0000000 -0.1673018 -0.2097728 0.0000000 0.0000000 0.0000000 -0.0269336 18 S -0.2558701 -0.2825342 0.0000000 0.1673018 -0.2097728 0.0000000 0.0000000 0.0000000 -0.0269336 19 S -0.2558701 -0.2825342 0.0000000 0.1673018 -0.2097728 0.0000000 0.0000000 0.0000000 -0.0269336 20 S -0.2558701 0.2825342 0.0000000 -0.1673018 -0.2097728 0.0000000 0.0000000 0.0000000 -0.0269336 21 K 1.3864346 0.0000000 0.0000000 0.0000000 1.6841467 0.0000000 0.0000000 0.0000000 1.2477896 22 K 1.3864346 0.0000000 0.0000000 0.0000000 1.6841467 0.0000000 0.0000000 0.0000000 1.2477896 23 K 1.1500123 0.0538718 0.0000000 0.1394402 1.3946515 0.0000000 0.0000000 0.0000000 1.2966785 24 K 1.1500123 -0.0538718 0.0000000 -0.1394402 1.3946515 0.0000000 0.0000000 0.0000000 1.2966785 25 Au 0.2124088 0.0000000 -0.4789979 0.0000000 0.2675352 0.0000000 -0.7454283 0.0000000 0.2468749 26 Au 0.2124088 0.0000000 0.4789979 0.0000000 0.2675352 0.0000000 0.7454283 0.0000000 0.2468749 27 Au 0.2124088 0.0000000 -0.4789979 0.0000000 0.2675352 0.0000000 -0.7454283 0.0000000 0.2468749 28 Au 0.2124088 0.0000000 0.4789979 0.0000000 0.2675352 0.0000000 0.7454283 0.0000000 0.2468749 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1911 Number of blocks in projector: 1911 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 404 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 378 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 364 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 255 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 255 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 255 Use standard eigh solver. Tree of FC basis block matrices: - (1911, 1875), data: False |-- (255, 249), data: True |-- (255, 249), data: True |-- (255, 249), data: True |-- (364, 360), data: True |-- (378, 372), data: True |-- (404, 396), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 480 - Time: 0.426 Solver_block: 200 / 480 - Time: 0.409 Solver_block: 300 / 480 - Time: 0.401 Solver_block: 400 / 480 - Time: 0.397 Solver_block: 480 / 480 - Time: 0.361 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.035 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1911 Number of blocks in projector: 1911 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 404 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 378 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 364 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 255 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 255 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 255 Use standard eigh solver. Tree of FC basis block matrices: - (1911, 1875), data: False |-- (255, 249), data: True |-- (255, 249), data: True |-- (255, 249), data: True |-- (364, 360), data: True |-- (378, 372), data: True |-- (404, 396), 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 2026-01-07 19:38:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:38:23]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.188510135000000 5.323209360000000 7.698240425000001 b 4.188510135000000 -5.323209360000000 7.698240425000001 c 4.188510135000000 5.323209360000000 -7.698240425000001 Atomic positions (fractional): 1 S 0.93241615921602 0.89175572226741 0.60708529255529 32.065 2 S 0.56758384078398 0.17466913333927 0.95933956305139 32.065 3 S 0.21532957028788 0.60824427773259 0.04066043694861 32.065 4 S 0.28467042971213 0.32533086666073 0.39291470744471 32.065 5 S 0.06758384078398 0.10824427773259 0.39291470744471 32.065 6 S 0.43241615921602 0.82533086666073 0.04066043694861 32.065 7 S 0.78467042971212 0.39175572226741 0.95933956305139 32.065 8 S 0.71532957028788 0.67466913333927 0.60708529255529 32.065 9 S 0.48876784319757 0.64623197916334 0.43506600437446 32.065 10 S 0.01123215680243 0.44629816117689 0.15746413596577 32.065 11 S 0.28883402521112 0.85376802083666 0.84253586403423 32.065 12 S 0.21116597478888 0.05370183882311 0.56493399562554 32.065 13 S 0.51123215680243 0.35376802083666 0.56493399562554 32.065 14 S 0.98876784319757 0.55370183882311 0.84253586403423 32.065 15 S 0.71116597478888 0.14623197916334 0.15746413596577 32.065 16 S 0.78883402521112 0.94629816117689 0.43506600437446 32.065 17 S 0.84566979140935 0.92602156373313 0.77169135514247 32.065 18 S 0.65433020859065 0.42602156373312 0.08035177232378 32.065 19 S 0.34566979140935 0.57397843626687 0.91964822767622 32.065 20 S 0.15433020859065 0.07397843626688 0.22830864485753 32.065 21 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 22 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 23 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 24 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 25 Au 0.38691806944737 0.75000000000000 0.63691806944737 196.967 26 Au 0.11308193055263 0.75000000000000 0.36308193055263 196.967 27 Au 0.61308193055263 0.25000000000000 0.36308193055263 196.967 28 Au 0.88691806944737 0.25000000000000 0.63691806944737 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.754040539999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.646418720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.396480850000001 Atomic positions (fractional): 1 S 0.39160621390167 0.82387286475195 0.10854329446407 32.065 > 1 2 S 0.89160621390167 0.82387286475195 0.10854329446407 32.065 > 1 3 S 0.14160621390167 0.67612713524805 0.89145670553593 32.065 > 3 4 S 0.64160621390167 0.67612713524805 0.89145670553593 32.065 > 3 5 S 0.35839378609833 0.32387286475195 0.89145670553593 32.065 > 5 6 S 0.85839378609833 0.32387286475195 0.89145670553593 32.065 > 5 7 S 0.10839378609833 0.17612713524805 0.10854329446407 32.065 > 7 8 S 0.60839378609833 0.17612713524805 0.10854329446407 32.065 > 7 9 S 0.10839378609833 0.17612713524805 0.89145670553593 32.065 > 9 10 S 0.60839378609833 0.17612713524805 0.89145670553593 32.065 > 9 11 S 0.35839378609833 0.32387286475195 0.10854329446407 32.065 > 11 12 S 0.85839378609833 0.32387286475195 0.10854329446407 32.065 > 11 13 S 0.14160621390167 0.67612713524805 0.10854329446407 32.065 > 13 14 S 0.64160621390167 0.67612713524805 0.10854329446407 32.065 > 13 15 S 0.39160621390167 0.82387286475195 0.89145670553593 32.065 > 15 16 S 0.89160621390167 0.82387286475195 0.89145670553593 32.065 > 15 17 S 0.39813253508506 0.63880093420434 0.84996690899323 32.065 > 17 18 S 0.89813253508506 0.63880093420434 0.84996690899323 32.065 > 17 19 S 0.39813253508506 0.36119906579566 0.65003309100677 32.065 > 19 20 S 0.89813253508506 0.36119906579566 0.65003309100677 32.065 > 19 21 S 0.10186746491494 0.63880093420434 0.65003309100677 32.065 > 21 22 S 0.60186746491494 0.63880093420434 0.65003309100677 32.065 > 21 23 S 0.10186746491494 0.36119906579566 0.84996690899323 32.065 > 23 24 S 0.60186746491494 0.36119906579566 0.84996690899323 32.065 > 23 25 S 0.10186746491494 0.36119906579566 0.15003309100678 32.065 > 25 26 S 0.60186746491494 0.36119906579566 0.15003309100678 32.065 > 25 27 S 0.10186746491494 0.63880093420434 0.34996690899323 32.065 > 27 28 S 0.60186746491494 0.63880093420434 0.34996690899323 32.065 > 27 29 S 0.39813253508506 0.36119906579566 0.34996690899323 32.065 > 29 30 S 0.89813253508506 0.36119906579566 0.34996690899323 32.065 > 29 31 S 0.39813253508506 0.63880093420434 0.15003309100678 32.065 > 31 32 S 0.89813253508506 0.63880093420434 0.15003309100678 32.065 > 31 33 S 0.46301078186656 0.84566979140935 0.00000000000000 32.065 > 33 34 S 0.96301078186656 0.84566979140935 0.00000000000000 32.065 > 33 35 S 0.21301078186656 0.65433020859065 0.00000000000000 32.065 > 35 36 S 0.71301078186656 0.65433020859065 0.00000000000000 32.065 > 35 37 S 0.28698921813344 0.34566979140935 0.00000000000000 32.065 > 37 38 S 0.78698921813344 0.34566979140935 0.00000000000000 32.065 > 37 39 S 0.03698921813344 0.15433020859065 0.00000000000000 32.065 > 39 40 S 0.53698921813344 0.15433020859065 0.00000000000000 32.065 > 39 41 S 0.14160621390167 0.32387286475195 0.60854329446407 32.065 > 1 42 S 0.64160621390167 0.32387286475195 0.60854329446407 32.065 > 1 43 S 0.39160621390167 0.17612713524805 0.39145670553593 32.065 > 3 44 S 0.89160621390167 0.17612713524805 0.39145670553593 32.065 > 3 45 S 0.10839378609833 0.82387286475195 0.39145670553593 32.065 > 5 46 S 0.60839378609833 0.82387286475195 0.39145670553593 32.065 > 5 47 S 0.35839378609833 0.67612713524805 0.60854329446407 32.065 > 7 48 S 0.85839378609833 0.67612713524805 0.60854329446407 32.065 > 7 49 S 0.35839378609833 0.67612713524805 0.39145670553593 32.065 > 9 50 S 0.85839378609833 0.67612713524805 0.39145670553593 32.065 > 9 51 S 0.10839378609833 0.82387286475195 0.60854329446407 32.065 > 11 52 S 0.60839378609833 0.82387286475195 0.60854329446407 32.065 > 11 53 S 0.39160621390167 0.17612713524805 0.60854329446407 32.065 > 13 54 S 0.89160621390167 0.17612713524805 0.60854329446407 32.065 > 13 55 S 0.14160621390167 0.32387286475195 0.39145670553593 32.065 > 15 56 S 0.64160621390167 0.32387286475195 0.39145670553593 32.065 > 15 57 S 0.14813253508506 0.13880093420434 0.34996690899323 32.065 > 17 58 S 0.64813253508506 0.13880093420434 0.34996690899323 32.065 > 17 59 S 0.14813253508506 0.86119906579566 0.15003309100678 32.065 > 19 60 S 0.64813253508506 0.86119906579566 0.15003309100678 32.065 > 19 61 S 0.35186746491494 0.13880093420434 0.15003309100678 32.065 > 21 62 S 0.85186746491494 0.13880093420434 0.15003309100678 32.065 > 21 63 S 0.35186746491494 0.86119906579566 0.34996690899323 32.065 > 23 64 S 0.85186746491494 0.86119906579566 0.34996690899323 32.065 > 23 65 S 0.35186746491494 0.86119906579566 0.65003309100677 32.065 > 25 66 S 0.85186746491494 0.86119906579566 0.65003309100677 32.065 > 25 67 S 0.35186746491494 0.13880093420434 0.84996690899323 32.065 > 27 68 S 0.85186746491494 0.13880093420434 0.84996690899323 32.065 > 27 69 S 0.14813253508506 0.86119906579566 0.84996690899323 32.065 > 29 70 S 0.64813253508506 0.86119906579566 0.84996690899323 32.065 > 29 71 S 0.14813253508506 0.13880093420434 0.65003309100677 32.065 > 31 72 S 0.64813253508506 0.13880093420434 0.65003309100677 32.065 > 31 73 S 0.21301078186656 0.34566979140935 0.50000000000000 32.065 > 33 74 S 0.71301078186656 0.34566979140935 0.50000000000000 32.065 > 33 75 S 0.46301078186656 0.15433020859065 0.50000000000000 32.065 > 35 76 S 0.96301078186656 0.15433020859065 0.50000000000000 32.065 > 35 77 S 0.03698921813344 0.84566979140935 0.50000000000000 32.065 > 37 78 S 0.53698921813344 0.84566979140935 0.50000000000000 32.065 > 37 79 S 0.28698921813344 0.65433020859065 0.50000000000000 32.065 > 39 80 S 0.78698921813344 0.65433020859065 0.50000000000000 32.065 > 39 81 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 81 82 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 81 83 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 83 84 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 83 85 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 85 86 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 85 87 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 87 88 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 87 89 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 81 90 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 81 91 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 83 92 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 83 93 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 85 94 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 85 95 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 87 96 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 87 97 Au 0.00000000000000 0.63691806944737 0.75000000000000 196.967 > 97 98 Au 0.50000000000000 0.63691806944737 0.75000000000000 196.967 > 97 99 Au 0.00000000000000 0.36308193055263 0.75000000000000 196.967 > 99 100 Au 0.50000000000000 0.36308193055263 0.75000000000000 196.967 > 99 101 Au 0.00000000000000 0.36308193055263 0.25000000000000 196.967 > 101 102 Au 0.50000000000000 0.36308193055263 0.25000000000000 196.967 > 101 103 Au 0.00000000000000 0.63691806944737 0.25000000000000 196.967 > 103 104 Au 0.50000000000000 0.63691806944737 0.25000000000000 196.967 > 103 105 Au 0.25000000000000 0.13691806944737 0.25000000000000 196.967 > 97 106 Au 0.75000000000000 0.13691806944737 0.25000000000000 196.967 > 97 107 Au 0.25000000000000 0.86308193055263 0.25000000000000 196.967 > 99 108 Au 0.75000000000000 0.86308193055263 0.25000000000000 196.967 > 99 109 Au 0.25000000000000 0.86308193055263 0.75000000000000 196.967 > 101 110 Au 0.75000000000000 0.86308193055263 0.75000000000000 196.967 > 101 111 Au 0.25000000000000 0.13691806944737 0.75000000000000 196.967 > 103 112 Au 0.75000000000000 0.13691806944737 0.75000000000000 196.967 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7492915 0.0000000 0.0000000 0.0000000 5.5126526 0.0000000 0.0000000 0.0000000 7.4720623 -------------------------- Born effective charges -------------------------- 1 S 0.0138580 -0.1117529 -0.6101401 0.0694358 0.1876766 -0.1921069 -0.3840418 -0.6119132 0.1184480 2 S 0.0138580 0.1117529 0.6101401 -0.0694358 0.1876766 -0.1921069 0.3840418 -0.6119132 0.1184480 3 S 0.0138580 0.1117529 -0.6101401 -0.0694358 0.1876766 0.1921069 -0.3840418 0.6119132 0.1184480 4 S 0.0138580 -0.1117529 0.6101401 0.0694358 0.1876766 0.1921069 0.3840418 0.6119132 0.1184480 5 S 0.0138580 -0.1117529 -0.6101401 0.0694358 0.1876766 -0.1921069 -0.3840418 -0.6119132 0.1184480 6 S 0.0138580 0.1117529 0.6101401 -0.0694358 0.1876766 -0.1921069 0.3840418 -0.6119132 0.1184480 7 S 0.0138580 0.1117529 -0.6101401 -0.0694358 0.1876766 0.1921069 -0.3840418 0.6119132 0.1184480 8 S 0.0138580 -0.1117529 0.6101401 0.0694358 0.1876766 0.1921069 0.3840418 0.6119132 0.1184480 9 S -0.6262391 0.0452806 -0.1377518 -0.0817886 -0.9862573 0.1710511 0.0049696 -0.6625012 -0.8645357 10 S -0.6262391 -0.0452806 0.1377518 0.0817886 -0.9862573 0.1710511 -0.0049696 -0.6625012 -0.8645357 11 S -0.6262391 -0.0452806 -0.1377518 0.0817886 -0.9862573 -0.1710511 0.0049696 0.6625012 -0.8645357 12 S -0.6262391 0.0452806 0.1377518 -0.0817886 -0.9862573 -0.1710511 -0.0049696 0.6625012 -0.8645357 13 S -0.6262391 0.0452806 -0.1377518 -0.0817886 -0.9862573 0.1710511 0.0049696 -0.6625012 -0.8645357 14 S -0.6262391 -0.0452806 0.1377518 0.0817886 -0.9862573 0.1710511 -0.0049696 -0.6625012 -0.8645357 15 S -0.6262391 -0.0452806 -0.1377518 0.0817886 -0.9862573 -0.1710511 0.0049696 0.6625012 -0.8645357 16 S -0.6262391 0.0452806 0.1377518 -0.0817886 -0.9862573 -0.1710511 -0.0049696 0.6625012 -0.8645357 17 S -0.2558701 0.2825342 0.0000000 -0.1673018 -0.2097728 0.0000000 0.0000000 0.0000000 -0.0269336 18 S -0.2558701 -0.2825342 0.0000000 0.1673018 -0.2097728 0.0000000 0.0000000 0.0000000 -0.0269336 19 S -0.2558701 -0.2825342 0.0000000 0.1673018 -0.2097728 0.0000000 0.0000000 0.0000000 -0.0269336 20 S -0.2558701 0.2825342 0.0000000 -0.1673018 -0.2097728 0.0000000 0.0000000 0.0000000 -0.0269336 21 K 1.3864346 0.0000000 0.0000000 0.0000000 1.6841467 0.0000000 0.0000000 0.0000000 1.2477896 22 K 1.3864346 0.0000000 0.0000000 0.0000000 1.6841467 0.0000000 0.0000000 0.0000000 1.2477896 23 K 1.1500123 0.0538718 0.0000000 0.1394402 1.3946515 0.0000000 0.0000000 0.0000000 1.2966785 24 K 1.1500123 -0.0538718 0.0000000 -0.1394402 1.3946515 0.0000000 0.0000000 0.0000000 1.2966785 25 Au 0.2124088 0.0000000 -0.4789979 0.0000000 0.2675352 0.0000000 -0.7454283 0.0000000 0.2468749 26 Au 0.2124088 0.0000000 0.4789979 0.0000000 0.2675352 0.0000000 0.7454283 0.0000000 0.2468749 27 Au 0.2124088 0.0000000 -0.4789979 0.0000000 0.2675352 0.0000000 -0.7454283 0.0000000 0.2468749 28 Au 0.2124088 0.0000000 0.4789979 0.0000000 0.2675352 0.0000000 0.7454283 0.0000000 0.2468749 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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[ 85, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) 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 2026-01-07 19:38:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:38:41]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.188510135000000 5.323209360000000 7.698240425000001 b 4.188510135000000 -5.323209360000000 7.698240425000001 c 4.188510135000000 5.323209360000000 -7.698240425000001 Atomic positions (fractional): 1 S 0.93241615921602 0.89175572226741 0.60708529255529 32.065 2 S 0.56758384078398 0.17466913333927 0.95933956305139 32.065 3 S 0.21532957028788 0.60824427773259 0.04066043694861 32.065 4 S 0.28467042971213 0.32533086666073 0.39291470744471 32.065 5 S 0.06758384078398 0.10824427773259 0.39291470744471 32.065 6 S 0.43241615921602 0.82533086666073 0.04066043694861 32.065 7 S 0.78467042971212 0.39175572226741 0.95933956305139 32.065 8 S 0.71532957028788 0.67466913333927 0.60708529255529 32.065 9 S 0.48876784319757 0.64623197916334 0.43506600437446 32.065 10 S 0.01123215680243 0.44629816117689 0.15746413596577 32.065 11 S 0.28883402521112 0.85376802083666 0.84253586403423 32.065 12 S 0.21116597478888 0.05370183882311 0.56493399562554 32.065 13 S 0.51123215680243 0.35376802083666 0.56493399562554 32.065 14 S 0.98876784319757 0.55370183882311 0.84253586403423 32.065 15 S 0.71116597478888 0.14623197916334 0.15746413596577 32.065 16 S 0.78883402521112 0.94629816117689 0.43506600437446 32.065 17 S 0.84566979140935 0.92602156373313 0.77169135514247 32.065 18 S 0.65433020859065 0.42602156373312 0.08035177232378 32.065 19 S 0.34566979140935 0.57397843626687 0.91964822767622 32.065 20 S 0.15433020859065 0.07397843626688 0.22830864485753 32.065 21 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 22 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 23 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 24 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 25 Au 0.38691806944737 0.75000000000000 0.63691806944737 196.967 26 Au 0.11308193055263 0.75000000000000 0.36308193055263 196.967 27 Au 0.61308193055263 0.25000000000000 0.36308193055263 196.967 28 Au 0.88691806944737 0.25000000000000 0.63691806944737 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.754040539999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.646418720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.396480850000001 Atomic positions (fractional): 1 S 0.39160621390167 0.82387286475195 0.10854329446407 32.065 > 1 2 S 0.89160621390167 0.82387286475195 0.10854329446407 32.065 > 1 3 S 0.14160621390167 0.67612713524805 0.89145670553593 32.065 > 3 4 S 0.64160621390167 0.67612713524805 0.89145670553593 32.065 > 3 5 S 0.35839378609833 0.32387286475195 0.89145670553593 32.065 > 5 6 S 0.85839378609833 0.32387286475195 0.89145670553593 32.065 > 5 7 S 0.10839378609833 0.17612713524805 0.10854329446407 32.065 > 7 8 S 0.60839378609833 0.17612713524805 0.10854329446407 32.065 > 7 9 S 0.10839378609833 0.17612713524805 0.89145670553593 32.065 > 9 10 S 0.60839378609833 0.17612713524805 0.89145670553593 32.065 > 9 11 S 0.35839378609833 0.32387286475195 0.10854329446407 32.065 > 11 12 S 0.85839378609833 0.32387286475195 0.10854329446407 32.065 > 11 13 S 0.14160621390167 0.67612713524805 0.10854329446407 32.065 > 13 14 S 0.64160621390167 0.67612713524805 0.10854329446407 32.065 > 13 15 S 0.39160621390167 0.82387286475195 0.89145670553593 32.065 > 15 16 S 0.89160621390167 0.82387286475195 0.89145670553593 32.065 > 15 17 S 0.39813253508506 0.63880093420434 0.84996690899323 32.065 > 17 18 S 0.89813253508506 0.63880093420434 0.84996690899323 32.065 > 17 19 S 0.39813253508506 0.36119906579566 0.65003309100677 32.065 > 19 20 S 0.89813253508506 0.36119906579566 0.65003309100677 32.065 > 19 21 S 0.10186746491494 0.63880093420434 0.65003309100677 32.065 > 21 22 S 0.60186746491494 0.63880093420434 0.65003309100677 32.065 > 21 23 S 0.10186746491494 0.36119906579566 0.84996690899323 32.065 > 23 24 S 0.60186746491494 0.36119906579566 0.84996690899323 32.065 > 23 25 S 0.10186746491494 0.36119906579566 0.15003309100678 32.065 > 25 26 S 0.60186746491494 0.36119906579566 0.15003309100678 32.065 > 25 27 S 0.10186746491494 0.63880093420434 0.34996690899323 32.065 > 27 28 S 0.60186746491494 0.63880093420434 0.34996690899323 32.065 > 27 29 S 0.39813253508506 0.36119906579566 0.34996690899323 32.065 > 29 30 S 0.89813253508506 0.36119906579566 0.34996690899323 32.065 > 29 31 S 0.39813253508506 0.63880093420434 0.15003309100678 32.065 > 31 32 S 0.89813253508506 0.63880093420434 0.15003309100678 32.065 > 31 33 S 0.46301078186656 0.84566979140935 0.00000000000000 32.065 > 33 34 S 0.96301078186656 0.84566979140935 0.00000000000000 32.065 > 33 35 S 0.21301078186656 0.65433020859065 0.00000000000000 32.065 > 35 36 S 0.71301078186656 0.65433020859065 0.00000000000000 32.065 > 35 37 S 0.28698921813344 0.34566979140935 0.00000000000000 32.065 > 37 38 S 0.78698921813344 0.34566979140935 0.00000000000000 32.065 > 37 39 S 0.03698921813344 0.15433020859065 0.00000000000000 32.065 > 39 40 S 0.53698921813344 0.15433020859065 0.00000000000000 32.065 > 39 41 S 0.14160621390167 0.32387286475195 0.60854329446407 32.065 > 1 42 S 0.64160621390167 0.32387286475195 0.60854329446407 32.065 > 1 43 S 0.39160621390167 0.17612713524805 0.39145670553593 32.065 > 3 44 S 0.89160621390167 0.17612713524805 0.39145670553593 32.065 > 3 45 S 0.10839378609833 0.82387286475195 0.39145670553593 32.065 > 5 46 S 0.60839378609833 0.82387286475195 0.39145670553593 32.065 > 5 47 S 0.35839378609833 0.67612713524805 0.60854329446407 32.065 > 7 48 S 0.85839378609833 0.67612713524805 0.60854329446407 32.065 > 7 49 S 0.35839378609833 0.67612713524805 0.39145670553593 32.065 > 9 50 S 0.85839378609833 0.67612713524805 0.39145670553593 32.065 > 9 51 S 0.10839378609833 0.82387286475195 0.60854329446407 32.065 > 11 52 S 0.60839378609833 0.82387286475195 0.60854329446407 32.065 > 11 53 S 0.39160621390167 0.17612713524805 0.60854329446407 32.065 > 13 54 S 0.89160621390167 0.17612713524805 0.60854329446407 32.065 > 13 55 S 0.14160621390167 0.32387286475195 0.39145670553593 32.065 > 15 56 S 0.64160621390167 0.32387286475195 0.39145670553593 32.065 > 15 57 S 0.14813253508506 0.13880093420434 0.34996690899323 32.065 > 17 58 S 0.64813253508506 0.13880093420434 0.34996690899323 32.065 > 17 59 S 0.14813253508506 0.86119906579566 0.15003309100678 32.065 > 19 60 S 0.64813253508506 0.86119906579566 0.15003309100678 32.065 > 19 61 S 0.35186746491494 0.13880093420434 0.15003309100678 32.065 > 21 62 S 0.85186746491494 0.13880093420434 0.15003309100678 32.065 > 21 63 S 0.35186746491494 0.86119906579566 0.34996690899323 32.065 > 23 64 S 0.85186746491494 0.86119906579566 0.34996690899323 32.065 > 23 65 S 0.35186746491494 0.86119906579566 0.65003309100677 32.065 > 25 66 S 0.85186746491494 0.86119906579566 0.65003309100677 32.065 > 25 67 S 0.35186746491494 0.13880093420434 0.84996690899323 32.065 > 27 68 S 0.85186746491494 0.13880093420434 0.84996690899323 32.065 > 27 69 S 0.14813253508506 0.86119906579566 0.84996690899323 32.065 > 29 70 S 0.64813253508506 0.86119906579566 0.84996690899323 32.065 > 29 71 S 0.14813253508506 0.13880093420434 0.65003309100677 32.065 > 31 72 S 0.64813253508506 0.13880093420434 0.65003309100677 32.065 > 31 73 S 0.21301078186656 0.34566979140935 0.50000000000000 32.065 > 33 74 S 0.71301078186656 0.34566979140935 0.50000000000000 32.065 > 33 75 S 0.46301078186656 0.15433020859065 0.50000000000000 32.065 > 35 76 S 0.96301078186656 0.15433020859065 0.50000000000000 32.065 > 35 77 S 0.03698921813344 0.84566979140935 0.50000000000000 32.065 > 37 78 S 0.53698921813344 0.84566979140935 0.50000000000000 32.065 > 37 79 S 0.28698921813344 0.65433020859065 0.50000000000000 32.065 > 39 80 S 0.78698921813344 0.65433020859065 0.50000000000000 32.065 > 39 81 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 81 82 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 81 83 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 83 84 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 83 85 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 85 86 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 85 87 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 87 88 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 87 89 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 81 90 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 81 91 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 83 92 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 83 93 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 85 94 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 85 95 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 87 96 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 87 97 Au 0.00000000000000 0.63691806944737 0.75000000000000 196.967 > 97 98 Au 0.50000000000000 0.63691806944737 0.75000000000000 196.967 > 97 99 Au 0.00000000000000 0.36308193055263 0.75000000000000 196.967 > 99 100 Au 0.50000000000000 0.36308193055263 0.75000000000000 196.967 > 99 101 Au 0.00000000000000 0.36308193055263 0.25000000000000 196.967 > 101 102 Au 0.50000000000000 0.36308193055263 0.25000000000000 196.967 > 101 103 Au 0.00000000000000 0.63691806944737 0.25000000000000 196.967 > 103 104 Au 0.50000000000000 0.63691806944737 0.25000000000000 196.967 > 103 105 Au 0.25000000000000 0.13691806944737 0.25000000000000 196.967 > 97 106 Au 0.75000000000000 0.13691806944737 0.25000000000000 196.967 > 97 107 Au 0.25000000000000 0.86308193055263 0.25000000000000 196.967 > 99 108 Au 0.75000000000000 0.86308193055263 0.25000000000000 196.967 > 99 109 Au 0.25000000000000 0.86308193055263 0.75000000000000 196.967 > 101 110 Au 0.75000000000000 0.86308193055263 0.75000000000000 196.967 > 101 111 Au 0.25000000000000 0.13691806944737 0.75000000000000 196.967 > 103 112 Au 0.75000000000000 0.13691806944737 0.75000000000000 196.967 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7492915 0.0000000 0.0000000 0.0000000 5.5126526 0.0000000 0.0000000 0.0000000 7.4720623 -------------------------- Born effective charges -------------------------- 1 S 0.0138580 -0.1117529 -0.6101401 0.0694358 0.1876766 -0.1921069 -0.3840418 -0.6119132 0.1184480 2 S 0.0138580 0.1117529 0.6101401 -0.0694358 0.1876766 -0.1921069 0.3840418 -0.6119132 0.1184480 3 S 0.0138580 0.1117529 -0.6101401 -0.0694358 0.1876766 0.1921069 -0.3840418 0.6119132 0.1184480 4 S 0.0138580 -0.1117529 0.6101401 0.0694358 0.1876766 0.1921069 0.3840418 0.6119132 0.1184480 5 S 0.0138580 -0.1117529 -0.6101401 0.0694358 0.1876766 -0.1921069 -0.3840418 -0.6119132 0.1184480 6 S 0.0138580 0.1117529 0.6101401 -0.0694358 0.1876766 -0.1921069 0.3840418 -0.6119132 0.1184480 7 S 0.0138580 0.1117529 -0.6101401 -0.0694358 0.1876766 0.1921069 -0.3840418 0.6119132 0.1184480 8 S 0.0138580 -0.1117529 0.6101401 0.0694358 0.1876766 0.1921069 0.3840418 0.6119132 0.1184480 9 S -0.6262391 0.0452806 -0.1377518 -0.0817886 -0.9862573 0.1710511 0.0049696 -0.6625012 -0.8645357 10 S -0.6262391 -0.0452806 0.1377518 0.0817886 -0.9862573 0.1710511 -0.0049696 -0.6625012 -0.8645357 11 S -0.6262391 -0.0452806 -0.1377518 0.0817886 -0.9862573 -0.1710511 0.0049696 0.6625012 -0.8645357 12 S -0.6262391 0.0452806 0.1377518 -0.0817886 -0.9862573 -0.1710511 -0.0049696 0.6625012 -0.8645357 13 S -0.6262391 0.0452806 -0.1377518 -0.0817886 -0.9862573 0.1710511 0.0049696 -0.6625012 -0.8645357 14 S -0.6262391 -0.0452806 0.1377518 0.0817886 -0.9862573 0.1710511 -0.0049696 -0.6625012 -0.8645357 15 S -0.6262391 -0.0452806 -0.1377518 0.0817886 -0.9862573 -0.1710511 0.0049696 0.6625012 -0.8645357 16 S -0.6262391 0.0452806 0.1377518 -0.0817886 -0.9862573 -0.1710511 -0.0049696 0.6625012 -0.8645357 17 S -0.2558701 0.2825342 0.0000000 -0.1673018 -0.2097728 0.0000000 0.0000000 0.0000000 -0.0269336 18 S -0.2558701 -0.2825342 0.0000000 0.1673018 -0.2097728 0.0000000 0.0000000 0.0000000 -0.0269336 19 S -0.2558701 -0.2825342 0.0000000 0.1673018 -0.2097728 0.0000000 0.0000000 0.0000000 -0.0269336 20 S -0.2558701 0.2825342 0.0000000 -0.1673018 -0.2097728 0.0000000 0.0000000 0.0000000 -0.0269336 21 K 1.3864346 0.0000000 0.0000000 0.0000000 1.6841467 0.0000000 0.0000000 0.0000000 1.2477896 22 K 1.3864346 0.0000000 0.0000000 0.0000000 1.6841467 0.0000000 0.0000000 0.0000000 1.2477896 23 K 1.1500123 0.0538718 0.0000000 0.1394402 1.3946515 0.0000000 0.0000000 0.0000000 1.2966785 24 K 1.1500123 -0.0538718 0.0000000 -0.1394402 1.3946515 0.0000000 0.0000000 0.0000000 1.2966785 25 Au 0.2124088 0.0000000 -0.4789979 0.0000000 0.2675352 0.0000000 -0.7454283 0.0000000 0.2468749 26 Au 0.2124088 0.0000000 0.4789979 0.0000000 0.2675352 0.0000000 0.7454283 0.0000000 0.2468749 27 Au 0.2124088 0.0000000 -0.4789979 0.0000000 0.2675352 0.0000000 -0.7454283 0.0000000 0.2468749 28 Au 0.2124088 0.0000000 0.4789979 0.0000000 0.2675352 0.0000000 0.7454283 0.0000000 0.2468749 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) 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 ... Generalized regular grid: [ 1 3 60 ] Grid generation matrix: [ 0 6 6 ] [ 5 0 5 ] [ 3 3 0 ] 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: 0.47, Number of G-points: 297, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.642 ( 0.000 0.000 0.000) 0.000 0.759 ( 0.000 0.000 0.000) 0.000 0.883 ( 0.000 0.000 0.000) 0.000 1.131 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.486 ( 0.000 0.000 0.000) 0.000 3.597 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.676 ( 0.000 0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.444 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 5.679 ( 0.000 0.000 0.000) 0.000 5.781 ( 0.000 0.000 0.000) 0.000 6.170 ( 0.000 0.000 0.000) 0.000 6.172 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.552 ( 0.000 0.000 0.000) 0.000 6.663 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 7.096 ( 0.000 0.000 0.000) 0.000 7.317 ( 0.000 0.000 0.000) 0.000 7.339 ( 0.000 0.000 0.000) 0.000 7.389 ( 0.000 0.000 0.000) 0.000 9.426 ( 0.000 0.000 0.000) 0.000 9.431 ( 0.000 0.000 0.000) 0.000 9.448 ( 0.000 0.000 0.000) 0.000 9.458 ( 0.000 0.000 0.000) 0.000 9.696 ( 0.000 0.000 0.000) 0.000 9.740 ( 0.000 0.000 0.000) 0.000 9.784 ( 0.000 0.000 0.000) 0.000 9.859 ( 0.000 0.000 0.000) 0.000 11.245 ( 0.000 0.000 0.000) 0.000 11.329 ( 0.000 0.000 0.000) 0.000 11.447 ( 0.000 0.000 0.000) 0.000 11.538 ( 0.000 0.000 0.000) 0.000 12.909 ( 0.000 0.000 0.000) 0.000 12.921 ( 0.000 0.000 0.000) 0.000 12.981 ( 0.000 0.000 0.000) 0.000 13.057 ( 0.000 0.000 0.000) 0.000 13.318 ( 0.000 0.000 0.000) 0.000 13.367 ( 0.000 0.000 0.000) 0.000 13.424 ( 0.000 0.000 0.000) 0.000 13.436 ( 0.000 0.000 0.000) 0.000 13.436 ( 0.000 0.000 0.000) 0.000 13.446 ( 0.000 0.000 0.000) 0.000 13.472 ( 0.000 0.000 0.000) 0.000 13.499 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.00 0.33 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 9.745 -0.000 1.195) 9.818 0.544 ( 10.370 -0.000 2.332) 10.629 0.712 ( -0.043 -0.000 -0.149) 0.156 0.721 ( 2.013 -0.000 1.502) 2.511 0.761 ( -0.017 -0.000 -0.763) 0.763 0.867 ( 0.441 0.000 5.410) 5.428 1.034 ( -0.139 -0.000 -5.289) 5.291 1.122 ( -5.342 0.000 -1.282) 5.494 1.230 ( 3.146 -0.000 -1.507) 3.489 1.277 ( 0.471 -0.000 -1.035) 1.137 1.550 ( 7.509 -0.000 2.980) 8.079 1.580 ( -2.024 0.000 12.641) 12.802 1.634 ( 1.810 -0.000 -3.728) 4.144 1.702 ( 2.294 -0.000 0.527) 2.354 1.743 ( -4.538 0.000 6.630) 8.035 1.777 ( -3.398 0.000 0.243) 3.407 1.938 ( 2.295 -0.000 -1.276) 2.626 1.971 ( -4.789 0.000 -5.185) 7.058 2.116 ( 0.262 0.000 2.205) 2.220 2.122 ( -0.742 0.000 2.333) 2.448 2.137 ( 2.154 -0.000 -2.567) 3.352 2.178 ( 1.021 0.000 4.619) 4.730 2.250 ( -1.574 0.000 3.771) 4.087 2.292 ( 2.890 -0.000 -3.662) 4.666 2.358 ( 3.393 -0.000 1.118) 3.572 2.405 ( 3.227 -0.000 1.798) 3.694 2.472 ( -3.594 0.000 -0.384) 3.614 2.589 ( -4.370 0.000 -7.192) 8.416 2.712 ( -2.998 0.000 -5.790) 6.520 2.721 ( -1.388 -0.000 -6.947) 7.084 2.795 ( 2.796 0.000 7.998) 8.473 2.920 ( 2.690 -0.000 4.921) 5.608 3.069 ( 0.966 0.000 5.238) 5.327 3.070 ( -4.955 0.000 5.750) 7.590 3.195 ( 3.380 -0.000 -2.198) 4.032 3.360 ( -3.054 0.000 -7.881) 8.452 3.454 ( -5.488 0.000 -7.666) 9.428 3.491 ( -2.347 -0.000 -6.448) 6.861 3.768 ( 2.091 -0.000 2.750) 3.455 3.888 ( -0.826 0.000 2.647) 2.773 4.095 ( 6.814 -0.000 -3.406) 7.618 4.150 ( -0.702 0.000 5.718) 5.761 4.359 ( 0.328 -0.000 -1.623) 1.656 4.418 ( -0.006 -0.000 -5.577) 5.577 4.429 ( 2.508 -0.000 1.196) 2.779 4.489 ( -1.658 0.000 6.615) 6.820 4.606 ( -0.083 0.000 1.354) 1.357 4.774 ( -1.876 -0.000 -6.663) 6.922 5.791 ( 0.230 0.000 7.169) 7.173 5.887 ( 1.745 -0.000 0.200) 1.757 6.060 ( -0.562 -0.000 -3.385) 3.432 6.126 ( -1.616 0.000 -2.682) 3.131 6.598 ( 0.594 0.000 3.164) 3.219 6.639 ( 0.770 -0.000 0.850) 1.147 6.677 ( -0.101 0.000 3.690) 3.691 6.754 ( 0.279 -0.000 -2.966) 2.979 7.141 ( 0.418 0.000 4.465) 4.485 7.306 ( -1.749 0.000 -1.255) 2.153 7.352 ( 1.107 -0.000 -1.396) 1.782 7.376 ( -0.880 -0.000 -3.270) 3.386 9.437 ( 0.133 -0.000 0.150) 0.201 9.439 ( 0.167 -0.000 -0.266) 0.314 9.448 ( -0.219 0.000 -0.242) 0.327 9.450 ( -0.318 0.000 -0.037) 0.320 9.711 ( 0.473 -0.000 0.541) 0.719 9.755 ( -0.599 0.000 -1.141) 1.289 9.775 ( 1.024 -0.000 0.979) 1.417 9.838 ( -0.756 0.000 -0.801) 1.101 11.313 ( 1.351 -0.000 3.124) 3.403 11.350 ( -0.405 0.000 2.490) 2.523 11.418 ( 0.067 -0.000 -2.492) 2.493 11.469 ( -1.222 -0.000 -3.467) 3.676 12.890 ( -0.074 0.000 0.209) 0.222 12.920 ( -0.430 0.000 -1.070) 1.153 13.023 ( 1.071 -0.000 -0.036) 1.072 13.047 ( -0.634 0.000 0.505) 0.810 13.355 ( 1.297 -0.000 0.708) 1.478 13.389 ( -0.837 0.000 1.924) 2.099 13.413 ( 0.529 -0.000 -1.987) 2.057 13.415 ( -0.924 0.000 -0.204) 0.946 13.418 ( -0.173 0.000 -0.033) 0.176 13.442 ( 0.013 -0.000 -0.706) 0.706 13.492 ( 0.019 0.000 0.054) 0.057 13.502 ( -0.474 0.000 1.361) 1.441 ======================= Grid point 3 (3/42) ======================= q-point: ( 0.18 0.15 0.02) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 2.549 6.524 6.919) 9.846 0.472 ( 6.553 10.957 4.311) 13.475 0.681 ( 3.205 0.818 3.871) 5.092 0.694 ( 1.444 1.295 2.707) 3.330 0.797 ( -1.833 0.317 -3.653) 4.100 0.870 ( 2.023 6.186 9.052) 11.149 1.011 ( 0.975 -2.609 -7.023) 7.556 1.177 ( -1.918 -0.242 -1.035) 2.193 1.229 ( 0.456 1.951 -1.476) 2.488 1.261 ( 1.345 0.823 -3.134) 3.508 1.407 ( 5.723 2.571 3.694) 7.281 1.606 ( -2.329 -2.197 0.893) 3.324 1.677 ( -0.978 2.009 -0.820) 2.380 1.717 ( -3.728 0.997 9.801) 10.533 1.806 ( -3.908 -2.258 3.391) 5.646 1.884 ( -0.274 1.718 1.500) 2.298 1.929 ( -2.650 3.237 3.553) 5.489 2.022 ( 0.581 -2.379 -3.292) 4.103 2.039 ( -1.131 -2.361 -0.325) 2.638 2.086 ( 0.752 -3.074 0.190) 3.170 2.134 ( 4.914 0.987 1.450) 5.217 2.187 ( 0.395 1.478 -2.801) 3.192 2.219 ( -0.724 -0.545 6.128) 6.195 2.283 ( -0.758 1.283 3.738) 4.024 2.346 ( 2.226 1.502 1.040) 2.880 2.368 ( 0.808 2.771 -3.461) 4.506 2.512 ( 0.332 0.529 1.006) 1.184 2.649 ( -2.801 -2.201 -8.903) 9.589 2.717 ( -0.153 -0.766 -3.820) 3.900 2.751 ( 0.754 -0.675 4.196) 4.316 2.855 ( -3.018 0.932 -4.544) 5.534 2.901 ( 0.143 4.081 0.215) 4.089 3.010 ( 3.669 2.636 0.260) 4.525 3.112 ( -0.633 -2.434 -0.256) 2.528 3.150 ( -0.508 -2.814 -0.820) 2.975 3.423 ( -4.365 -2.174 -5.802) 7.579 3.517 ( -0.622 0.218 -3.608) 3.668 3.587 ( -2.998 1.012 1.831) 3.656 3.740 ( -0.238 1.361 -0.473) 1.460 3.879 ( 1.041 0.989 2.764) 3.115 3.946 ( 3.995 -2.294 -0.769) 4.671 4.140 ( 2.268 -2.974 -4.624) 5.948 4.309 ( 0.284 0.951 1.335) 1.663 4.416 ( -0.831 0.325 2.007) 2.197 4.462 ( 1.587 3.106 -6.535) 7.408 4.505 ( -0.306 0.081 7.819) 7.825 4.603 ( -0.117 -0.671 -0.320) 0.753 4.776 ( -0.973 -2.876 -6.906) 7.544 5.807 ( 0.069 2.115 7.886) 8.165 5.870 ( 0.941 1.154 4.799) 5.025 6.067 ( -0.668 -0.513 -6.390) 6.446 6.146 ( -1.672 -2.097 -2.924) 3.968 6.595 ( 0.396 0.679 4.264) 4.336 6.632 ( 0.670 0.795 3.481) 3.633 6.682 ( -0.338 0.146 1.418) 1.465 6.744 ( -0.011 -0.666 -3.146) 3.215 7.147 ( 0.013 0.799 3.541) 3.630 7.299 ( 0.748 -2.057 -2.698) 3.474 7.338 ( -0.727 -0.487 2.477) 2.627 7.382 ( 0.614 0.694 -4.115) 4.218 9.433 ( 0.390 0.013 -0.128) 0.410 9.437 ( 0.025 0.228 0.141) 0.269 9.448 ( -0.062 -0.290 -0.188) 0.351 9.455 ( -0.248 -0.173 0.012) 0.302 9.706 ( 0.292 0.372 0.467) 0.665 9.763 ( -0.009 0.325 -0.306) 0.447 9.766 ( 0.054 0.245 -0.359) 0.438 9.842 ( -0.342 -0.767 -0.574) 1.017 11.294 ( 0.737 0.395 3.134) 3.244 11.359 ( -0.198 0.184 2.313) 2.328 11.415 ( -0.072 -0.387 -2.508) 2.539 11.482 ( -0.600 -0.545 -3.493) 3.586 12.895 ( -0.293 0.129 -0.568) 0.652 12.912 ( 0.349 -0.820 -0.519) 1.031 13.013 ( 0.557 0.839 0.450) 1.103 13.054 ( -0.354 -0.428 0.386) 0.676 13.338 ( 0.635 0.308 0.911) 1.152 13.398 ( -0.420 -0.581 0.840) 1.105 13.401 ( 0.167 -0.408 -1.354) 1.424 13.426 ( 0.045 0.009 -0.877) 0.878 13.440 ( -0.069 0.501 -0.197) 0.543 13.448 ( -0.736 1.418 -0.789) 1.782 13.497 ( -0.672 -0.466 0.523) 0.971 13.503 ( -0.247 -0.577 1.719) 1.830 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.18 -0.52 0.02) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -3.544 2.052 -1.412) 4.332 0.652 ( 1.463 0.254 1.247) 1.939 0.703 ( 1.260 0.147 0.424) 1.337 0.748 ( -0.587 0.169 3.401) 3.456 0.838 ( -2.417 2.571 -2.793) 4.501 0.862 ( -0.745 3.340 -1.567) 3.764 1.012 ( 5.098 0.172 0.266) 5.107 1.076 ( -3.232 0.695 4.361) 5.472 1.254 ( 1.044 -0.464 -1.989) 2.294 1.300 ( -0.195 1.526 2.150) 2.644 1.521 ( -1.393 -4.504 -6.419) 7.964 1.621 ( -2.007 -3.600 0.738) 4.188 1.650 ( 0.546 -0.208 -3.746) 3.791 1.686 ( -1.374 0.610 2.267) 2.720 1.781 ( -4.548 0.871 -2.463) 5.245 1.863 ( -1.363 -0.521 0.058) 1.461 1.884 ( 2.781 3.232 4.871) 6.474 1.941 ( 1.359 2.298 3.788) 4.634 2.056 ( -0.440 -3.861 -1.118) 4.044 2.107 ( -0.364 -1.660 1.569) 2.313 2.169 ( 0.364 -0.887 -2.997) 3.146 2.195 ( 0.864 0.215 1.296) 1.573 2.245 ( 0.089 1.971 -0.495) 2.034 2.312 ( -1.274 -1.822 2.693) 3.492 2.398 ( -0.416 0.563 -0.748) 1.025 2.463 ( -2.491 0.377 -4.257) 4.947 2.496 ( -3.190 2.276 -1.486) 4.191 2.540 ( 3.416 3.540 6.986) 8.544 2.666 ( 1.967 0.275 2.888) 3.505 2.719 ( 0.878 1.594 7.502) 7.720 2.873 ( -4.055 -1.532 -10.083) 10.975 2.907 ( 3.932 -1.054 -7.146) 8.225 3.003 ( -2.227 0.801 -8.503) 8.826 3.068 ( 3.615 2.533 3.576) 5.681 3.283 ( -3.301 -2.031 2.941) 4.865 3.297 ( -0.621 0.396 -0.279) 0.788 3.397 ( 4.290 1.166 5.665) 7.201 3.433 ( 4.215 3.375 3.136) 6.244 3.812 ( -2.613 -1.102 -0.279) 2.850 3.833 ( 0.648 -3.222 2.027) 3.862 4.108 ( 1.443 -0.401 -6.336) 6.511 4.201 ( -0.447 0.376 0.811) 0.999 4.329 ( 0.420 -1.322 -2.515) 2.872 4.394 ( -0.789 -1.365 3.034) 3.419 4.460 ( 1.021 0.784 -6.695) 6.818 4.532 ( -1.786 2.639 3.236) 4.542 4.596 ( 0.244 -0.839 -2.028) 2.208 4.721 ( 1.365 -1.552 6.303) 6.633 5.810 ( -0.563 0.928 -5.775) 5.876 5.933 ( -1.992 0.761 3.977) 4.512 6.040 ( 0.256 -1.372 -0.367) 1.443 6.096 ( 1.126 -0.125 3.579) 3.754 6.621 ( -1.094 0.493 -1.923) 2.267 6.659 ( 0.076 0.694 0.012) 0.698 6.676 ( -0.645 -0.256 -2.234) 2.339 6.748 ( -0.049 -1.052 2.648) 2.850 7.167 ( -1.037 1.060 -5.254) 5.459 7.269 ( 1.672 0.223 1.921) 2.556 7.336 ( 0.948 -1.465 0.588) 1.841 7.372 ( -0.831 -0.312 2.286) 2.452 9.441 ( -0.004 0.045 0.006) 0.046 9.441 ( -0.066 0.068 0.029) 0.099 9.444 ( 0.070 0.011 -0.015) 0.072 9.444 ( 0.132 -0.050 0.017) 0.142 9.721 ( -0.369 0.064 -0.861) 0.939 9.742 ( 0.684 0.143 0.931) 1.164 9.796 ( -0.966 -0.133 -0.857) 1.298 9.818 ( 0.790 -0.195 0.991) 1.283 11.334 ( -0.390 -0.331 -2.912) 2.957 11.354 ( -0.675 0.683 -2.578) 2.751 11.415 ( 0.202 -0.522 2.277) 2.345 11.442 ( 1.068 0.152 3.183) 3.361 12.890 ( -0.048 -0.150 -0.851) 0.865 12.907 ( 0.576 0.031 0.604) 0.835 13.029 ( 0.027 -0.397 -0.733) 0.833 13.049 ( -0.378 0.366 0.919) 1.059 13.371 ( 0.100 -0.266 -1.755) 1.778 13.386 ( -0.745 0.272 -0.855) 1.166 13.398 ( 1.067 0.326 0.472) 1.211 13.420 ( -0.146 0.045 1.715) 1.722 13.429 ( -0.326 0.569 -0.040) 0.656 13.440 ( 0.323 0.513 0.629) 0.874 13.487 ( 0.393 -0.532 -0.728) 0.984 13.498 ( -0.946 -0.676 0.321) 1.206 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.18 -0.18 0.02) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( -10.329 6.140 -0.000) 12.016 0.351 ( -9.133 7.505 -0.000) 11.821 0.600 ( -7.763 16.960 -0.000) 18.652 0.653 ( -0.956 -0.009 -0.000) 0.956 0.797 ( -0.925 1.511 -0.000) 1.772 0.848 ( 2.435 0.110 0.000) 2.437 1.111 ( 0.151 -1.288 0.000) 1.296 1.193 ( 0.324 -0.930 0.000) 0.984 1.270 ( -1.216 0.594 -0.000) 1.353 1.302 ( 0.942 0.292 0.000) 0.987 1.366 ( -6.944 3.624 -0.000) 7.833 1.469 ( 6.634 1.013 0.000) 6.711 1.656 ( -0.180 -0.915 -0.000) 0.932 1.744 ( 1.011 2.312 0.000) 2.523 1.775 ( 3.757 0.306 0.000) 3.770 1.841 ( 5.522 2.730 0.000) 6.160 1.895 ( -5.009 2.127 -0.000) 5.442 2.012 ( 2.323 -4.362 0.000) 4.942 2.077 ( -0.252 -0.343 -0.000) 0.426 2.079 ( -4.123 0.969 -0.000) 4.236 2.118 ( -1.337 -2.522 -0.000) 2.855 2.139 ( -0.855 -2.444 -0.000) 2.589 2.189 ( -3.138 -1.986 -0.000) 3.714 2.291 ( 0.742 3.407 0.000) 3.487 2.303 ( 4.278 6.362 0.000) 7.667 2.427 ( -1.483 3.084 -0.000) 3.423 2.582 ( -2.147 -0.617 -0.000) 2.234 2.602 ( 0.440 -1.861 0.000) 1.912 2.777 ( 1.028 1.037 0.000) 1.460 2.796 ( 0.884 0.971 0.000) 1.313 2.873 ( -0.075 -1.405 0.000) 1.407 2.947 ( 5.002 -3.485 0.000) 6.096 2.993 ( -1.328 1.404 -0.000) 1.932 3.087 ( 9.898 4.681 0.000) 10.949 3.250 ( -1.307 -0.313 -0.000) 1.344 3.433 ( 0.357 -5.533 0.000) 5.544 3.522 ( -0.693 -4.685 -0.000) 4.736 3.564 ( 3.407 -2.125 0.000) 4.016 3.744 ( -0.971 3.357 -0.000) 3.495 3.837 ( -1.008 6.418 -0.000) 6.497 3.993 ( -4.646 -4.108 -0.000) 6.202 4.216 ( 1.774 -3.275 0.000) 3.725 4.338 ( -0.543 2.607 -0.000) 2.663 4.343 ( 1.261 -2.329 0.000) 2.649 4.381 ( 1.153 -0.605 0.000) 1.302 4.590 ( -1.305 3.536 -0.000) 3.770 4.609 ( 0.373 -0.143 0.000) 0.400 4.843 ( 0.785 -2.696 0.000) 2.808 5.711 ( -0.300 2.540 -0.000) 2.558 5.813 ( -2.581 0.534 -0.000) 2.635 6.146 ( 1.600 -0.752 0.000) 1.768 6.165 ( 0.301 -0.377 0.000) 0.483 6.542 ( -0.814 0.507 -0.000) 0.959 6.584 ( -1.452 1.479 -0.000) 2.073 6.667 ( 0.569 1.015 0.000) 1.164 6.780 ( 0.113 -0.677 0.000) 0.686 7.102 ( 0.272 1.028 0.000) 1.063 7.300 ( 0.640 -1.021 0.000) 1.205 7.327 ( -1.034 -1.882 -0.000) 2.147 7.452 ( -1.154 -1.740 -0.000) 2.088 9.434 ( -0.148 0.087 -0.000) 0.172 9.441 ( -0.591 -0.500 -0.000) 0.774 9.445 ( 0.097 -0.156 0.000) 0.184 9.455 ( 0.178 -0.137 0.000) 0.224 9.700 ( -0.220 0.178 -0.000) 0.283 9.754 ( -0.437 0.842 -0.000) 0.949 9.788 ( 1.009 -0.125 0.000) 1.016 9.849 ( 0.275 -0.672 0.000) 0.726 11.257 ( -0.692 0.439 -0.000) 0.819 11.329 ( 0.236 0.247 0.000) 0.341 11.444 ( -0.056 -0.331 -0.000) 0.336 11.524 ( 0.612 -0.673 0.000) 0.910 12.901 ( 0.927 -0.200 0.000) 0.948 12.920 ( -0.780 -1.392 -0.000) 1.595 13.009 ( -0.625 0.770 -0.000) 0.992 13.051 ( 0.130 -0.096 0.000) 0.162 13.326 ( -0.632 0.076 -0.000) 0.637 13.369 ( 0.177 0.422 0.000) 0.458 13.427 ( 0.131 -0.469 0.000) 0.487 13.440 ( -0.548 -0.153 -0.000) 0.569 13.452 ( 0.247 0.525 0.000) 0.580 13.455 ( 1.498 1.483 0.000) 2.108 13.473 ( 0.178 0.220 0.000) 0.283 13.491 ( 0.344 -0.401 0.000) 0.528 ======================= Grid point 6 (6/42) ======================= q-point: ( 0.37 0.30 0.03) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 1.314 2.888 3.244) 4.538 0.623 ( 2.626 -3.000 -0.823) 4.071 0.724 ( -0.517 1.185 -0.549) 1.405 0.760 ( -0.195 1.293 3.249) 3.502 0.862 ( 4.566 -3.449 -5.902) 8.221 0.925 ( 3.021 7.041 2.805) 8.159 1.016 ( -4.459 0.609 -1.808) 4.850 1.110 ( -2.452 -2.732 2.622) 4.511 1.253 ( -0.223 1.184 -1.156) 1.669 1.308 ( 1.549 1.246 2.289) 3.032 1.474 ( -2.287 -2.805 -2.278) 4.276 1.586 ( -2.196 -4.134 4.468) 6.471 1.679 ( -0.023 1.187 -4.360) 4.519 1.713 ( 0.744 2.618 -0.597) 2.786 1.790 ( -0.306 -2.952 -4.351) 5.267 1.871 ( -3.061 -1.995 -2.706) 4.547 1.928 ( -2.995 0.887 8.375) 8.938 1.982 ( -0.691 -1.579 4.548) 4.864 2.026 ( 0.183 0.900 -2.381) 2.552 2.090 ( -0.418 -0.753 6.326) 6.384 2.141 ( 1.973 1.686 -1.133) 2.832 2.181 ( 0.657 0.364 -1.973) 2.111 2.241 ( 0.171 -1.390 1.218) 1.856 2.322 ( -1.306 -0.946 4.318) 4.609 2.404 ( 2.393 0.035 -5.540) 6.035 2.468 ( -0.325 -1.406 -2.938) 3.273 2.520 ( 0.077 0.550 -1.270) 1.386 2.608 ( -0.277 -0.133 5.001) 5.010 2.681 ( -1.742 2.589 2.957) 4.299 2.731 ( 1.217 1.831 4.663) 5.155 2.818 ( 0.911 -0.853 -8.986) 9.072 2.926 ( -0.069 1.615 -4.159) 4.462 3.018 ( 3.679 1.702 3.610) 5.428 3.081 ( -2.730 -0.402 -3.206) 4.230 3.264 ( 3.367 -1.711 1.674) 4.131 3.275 ( -1.396 -1.769 6.363) 6.751 3.442 ( -2.699 4.625 -8.570) 10.105 3.472 ( 0.325 4.289 -3.636) 5.632 3.754 ( -0.206 -1.556 3.336) 3.687 3.843 ( -2.249 -2.228 4.260) 5.307 4.071 ( 2.673 0.367 -4.289) 5.066 4.139 ( 5.485 0.360 1.117) 5.609 4.311 ( -0.453 -0.560 -4.287) 4.347 4.409 ( -2.351 -0.943 3.106) 4.008 4.478 ( -0.101 1.329 -6.830) 6.959 4.561 ( 0.218 -0.568 -1.502) 1.620 4.590 ( 0.219 0.273 3.217) 3.236 4.684 ( 0.138 -0.173 6.673) 6.677 5.840 ( -1.105 0.229 -6.033) 6.138 5.976 ( -0.653 -1.767 3.471) 3.949 6.008 ( -0.823 -0.005 -0.920) 1.234 6.081 ( 0.869 0.797 4.763) 4.906 6.643 ( 0.110 -0.966 -3.386) 3.522 6.653 ( -0.577 0.258 -1.732) 1.844 6.701 ( -0.503 0.933 2.841) 3.032 6.718 ( 0.383 -1.624 1.940) 2.559 7.194 ( 0.098 -0.296 -4.337) 4.348 7.256 ( 1.184 1.351 2.255) 2.883 7.299 ( -0.148 -0.421 -2.129) 2.175 7.387 ( -1.305 -0.486 3.243) 3.529 9.439 ( 0.183 0.114 -0.058) 0.223 9.441 ( 0.158 -0.021 -0.084) 0.180 9.444 ( -0.097 0.124 0.053) 0.166 9.446 ( -0.191 -0.125 0.005) 0.228 9.724 ( -0.069 -0.240 -1.035) 1.065 9.739 ( 0.250 0.650 0.896) 1.135 9.801 ( -0.385 -0.792 -0.710) 1.131 9.808 ( 0.287 0.475 0.974) 1.121 11.326 ( 0.358 -0.394 -2.938) 2.986 11.375 ( -0.194 -0.526 -2.805) 2.861 11.397 ( 0.224 0.380 2.663) 2.699 11.444 ( -0.207 0.674 2.954) 3.037 12.887 ( 0.034 0.045 -0.820) 0.822 12.902 ( 0.293 0.210 0.349) 0.502 13.027 ( -0.247 -0.055 -0.829) 0.867 13.054 ( 0.104 -0.176 1.049) 1.069 13.361 ( 0.516 -0.198 -1.577) 1.671 13.385 ( 0.761 0.503 0.832) 1.234 13.399 ( -0.216 -0.132 -0.695) 0.740 13.424 ( -0.114 0.085 1.383) 1.391 13.447 ( -0.315 0.685 0.048) 0.755 13.450 ( 0.123 0.643 -0.274) 0.710 13.476 ( -0.537 -0.432 -0.308) 0.755 13.500 ( -0.984 -1.194 0.633) 1.671 ======================= Grid point 7 (7/42) ======================= q-point: ( 0.37 -0.37 0.03) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -6.356 4.584 -0.000) 7.836 0.619 ( -6.816 3.045 -0.000) 7.465 0.656 ( -0.123 -1.133 0.000) 1.140 0.806 ( 1.852 0.402 0.000) 1.895 0.826 ( -1.101 1.420 -0.000) 1.796 0.868 ( 1.312 5.773 0.000) 5.920 1.073 ( 0.516 -4.238 0.000) 4.269 1.142 ( 1.705 -1.698 0.000) 2.406 1.267 ( 2.932 1.535 0.000) 3.310 1.335 ( -2.520 0.820 -0.000) 2.650 1.374 ( 4.158 1.298 0.000) 4.356 1.512 ( -1.911 1.371 -0.000) 2.352 1.642 ( 0.192 0.153 0.000) 0.245 1.755 ( 0.031 0.440 -0.000) 0.441 1.790 ( -0.761 2.752 -0.000) 2.855 1.812 ( 0.961 -0.992 0.000) 1.382 1.922 ( 1.154 2.632 0.000) 2.874 2.023 ( 1.989 -3.620 0.000) 4.130 2.049 ( -1.984 1.102 -0.000) 2.270 2.103 ( -2.520 2.669 -0.000) 3.671 2.138 ( -1.922 1.115 -0.000) 2.222 2.188 ( -2.303 -1.399 -0.000) 2.695 2.257 ( -2.869 1.162 -0.000) 3.096 2.323 ( 1.547 1.380 0.000) 2.073 2.328 ( -0.023 2.523 -0.000) 2.523 2.470 ( -0.490 0.659 -0.000) 0.821 2.536 ( 2.723 -2.833 0.000) 3.929 2.593 ( -0.006 -0.614 0.000) 0.614 2.708 ( 2.065 -2.553 0.000) 3.283 2.760 ( 2.517 0.414 0.000) 2.550 2.847 ( 2.857 -0.852 0.000) 2.981 2.855 ( 0.021 0.472 -0.000) 0.472 3.002 ( 1.529 2.586 0.000) 3.004 3.160 ( -4.065 6.033 -0.000) 7.275 3.282 ( -1.314 0.088 -0.000) 1.317 3.303 ( -0.421 -6.859 0.000) 6.872 3.420 ( 4.842 -3.790 0.000) 6.149 3.468 ( -0.939 -3.297 -0.000) 3.428 3.806 ( -0.461 1.564 -0.000) 1.631 3.934 ( 0.234 -3.904 0.000) 3.911 3.953 ( 0.221 3.727 -0.000) 3.734 4.206 ( -4.895 -2.515 -0.000) 5.504 4.285 ( 0.440 -1.354 0.000) 1.424 4.343 ( 1.012 -0.484 0.000) 1.122 4.389 ( 1.890 3.289 0.000) 3.794 4.583 ( 0.741 -1.136 0.000) 1.357 4.648 ( 0.098 1.361 -0.000) 1.365 4.780 ( 0.391 -1.882 0.000) 1.922 5.753 ( 0.061 1.183 -0.000) 1.185 5.900 ( -3.227 2.097 -0.000) 3.849 6.082 ( 2.779 -1.229 0.000) 3.038 6.155 ( -0.034 -0.327 0.000) 0.328 6.576 ( -1.058 0.936 -0.000) 1.413 6.625 ( 0.255 0.487 0.000) 0.549 6.694 ( -0.559 2.228 -0.000) 2.297 6.758 ( 0.441 -1.197 0.000) 1.276 7.128 ( -0.221 1.565 -0.000) 1.581 7.262 ( 0.753 -1.266 0.000) 1.473 7.321 ( -1.586 -1.383 -0.000) 2.104 7.427 ( 1.501 -0.286 0.000) 1.528 9.439 ( -0.196 0.051 -0.000) 0.202 9.441 ( -0.020 -0.113 -0.000) 0.115 9.443 ( -0.038 0.031 -0.000) 0.049 9.448 ( 0.199 -0.141 0.000) 0.244 9.708 ( -0.185 0.186 -0.000) 0.262 9.764 ( 0.398 -0.586 0.000) 0.708 9.778 ( -0.211 0.741 -0.000) 0.770 9.830 ( 0.168 -0.610 0.000) 0.632 11.281 ( -0.733 0.385 -0.000) 0.828 11.330 ( 0.290 0.444 0.000) 0.530 11.439 ( -0.200 -0.381 -0.000) 0.430 11.496 ( 0.666 -0.739 0.000) 0.995 12.881 ( 0.396 -0.295 0.000) 0.493 12.915 ( -0.461 -0.519 -0.000) 0.694 13.012 ( 0.467 0.022 0.000) 0.468 13.063 ( -0.496 0.382 -0.000) 0.626 13.340 ( -0.604 -0.006 -0.000) 0.604 13.376 ( 0.055 0.517 -0.000) 0.520 13.417 ( -0.167 -0.574 -0.000) 0.598 13.449 ( -0.290 -0.248 -0.000) 0.381 13.451 ( -0.028 0.129 -0.000) 0.132 13.452 ( 0.761 0.585 0.000) 0.960 13.467 ( 0.054 -0.673 0.000) 0.675 13.483 ( 0.846 0.898 0.000) 1.234 ======================= Grid point 8 (8/42) ======================= q-point: ( 0.37 -0.03 0.03) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 0.000 6.786 5.253) 8.582 0.562 ( 0.000 6.543 12.452) 14.066 0.684 ( 0.000 0.065 0.949) 0.951 0.703 ( -0.000 2.609 -3.770) 4.584 0.803 ( -0.000 -1.691 -3.734) 4.099 0.920 ( -0.000 -4.931 -9.332) 10.555 1.039 ( 0.000 10.080 7.834) 12.766 1.203 ( 0.000 -1.486 0.338) 1.524 1.254 ( -0.000 0.881 -3.469) 3.579 1.254 ( -0.000 1.133 -2.302) 2.565 1.431 ( 0.000 5.397 3.252) 6.301 1.581 ( -0.000 -2.844 -2.105) 3.539 1.759 ( 0.000 -1.811 0.695) 1.940 1.760 ( -0.000 3.947 -4.515) 5.997 1.827 ( 0.000 0.807 12.077) 12.104 1.920 ( -0.000 -1.705 -0.230) 1.720 1.925 ( 0.000 -0.217 4.913) 4.918 2.014 ( 0.000 -0.900 0.630) 1.099 2.026 ( -0.000 -0.520 -1.120) 1.235 2.058 ( 0.000 1.660 1.211) 2.055 2.092 ( 0.000 1.942 0.258) 1.959 2.164 ( -0.000 0.033 -0.367) 0.369 2.233 ( 0.000 -0.339 7.698) 7.706 2.329 ( 0.000 1.846 0.360) 1.881 2.383 ( -0.000 -0.173 -6.264) 6.267 2.394 ( -0.000 2.222 -4.639) 5.143 2.518 ( 0.000 2.339 0.954) 2.526 2.627 ( -0.000 -2.467 -6.752) 7.188 2.704 ( -0.000 -0.684 -5.976) 6.015 2.719 ( 0.000 -1.871 5.327) 5.646 2.827 ( -0.000 -2.955 -1.792) 3.455 2.952 ( -0.000 0.289 -2.692) 2.707 3.044 ( 0.000 1.623 0.546) 1.712 3.072 ( 0.000 -4.377 3.145) 5.389 3.135 ( -0.000 4.268 -0.110) 4.269 3.367 ( -0.000 -7.767 -5.397) 9.458 3.550 ( -0.000 3.000 -1.304) 3.271 3.565 ( 0.000 -4.392 6.301) 7.681 3.842 ( 0.000 0.446 1.602) 1.663 3.847 ( 0.000 3.014 3.094) 4.319 3.953 ( -0.000 2.530 -2.762) 3.745 4.003 ( -0.000 -5.381 -6.032) 8.083 4.321 ( 0.000 -0.165 3.734) 3.738 4.445 ( 0.000 0.725 4.416) 4.475 4.485 ( -0.000 1.593 -9.150) 9.287 4.535 ( 0.000 2.736 6.214) 6.789 4.578 ( -0.000 -2.188 -2.354) 3.213 4.722 ( -0.000 -3.067 -6.272) 6.981 5.852 ( 0.000 1.873 7.990) 8.206 5.905 ( 0.000 3.816 6.247) 7.320 6.061 ( -0.000 -1.008 -7.355) 7.424 6.106 ( -0.000 -3.082 -4.397) 5.369 6.611 ( 0.000 1.310 4.496) 4.683 6.647 ( 0.000 1.455 2.774) 3.132 6.693 ( -0.000 0.476 -0.574) 0.746 6.729 ( -0.000 -0.948 -3.510) 3.635 7.164 ( 0.000 1.041 3.113) 3.283 7.254 ( -0.000 -1.517 -2.487) 2.913 7.330 ( 0.000 -1.036 3.788) 3.927 7.398 ( -0.000 1.233 -3.520) 3.729 9.431 ( 0.000 0.230 0.248) 0.338 9.442 ( -0.000 -0.400 -0.076) 0.407 9.444 ( 0.000 0.411 0.071) 0.418 9.452 ( -0.000 -0.299 -0.052) 0.304 9.713 ( 0.000 0.649 0.853) 1.072 9.757 ( -0.000 -1.078 -1.500) 1.847 9.782 ( 0.000 1.435 0.690) 1.592 9.825 ( -0.000 -1.216 -0.763) 1.436 11.299 ( 0.000 0.838 2.995) 3.110 11.362 ( 0.000 0.039 0.995) 0.996 11.409 ( -0.000 -0.250 -1.072) 1.101 11.473 ( -0.000 -1.044 -3.173) 3.341 12.892 ( 0.000 -0.693 0.524) 0.869 12.901 ( -0.000 -0.006 -0.732) 0.732 13.028 ( 0.000 1.115 0.273) 1.148 13.046 ( 0.000 -0.632 0.092) 0.639 13.339 ( 0.000 0.460 1.218) 1.301 13.385 ( -0.000 -0.809 -1.749) 1.927 13.398 ( 0.000 -0.003 1.235) 1.235 13.422 ( -0.000 -0.100 -0.866) 0.872 13.456 ( -0.000 0.497 -0.001) 0.497 13.470 ( -0.000 -0.271 -0.615) 0.672 13.494 ( 0.000 -0.458 1.373) 1.447 13.503 ( -0.000 0.680 -0.545) 0.872 ======================= Grid point 9 (9/42) ======================= q-point: (-0.45 0.45 0.05) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -0.398 -0.105 -0.000) 0.412 0.705 ( -0.163 0.181 -0.000) 0.244 0.706 ( 0.876 -0.942 0.000) 1.287 0.805 ( 2.128 -0.321 0.000) 2.152 0.846 ( 0.653 -2.247 0.000) 2.340 0.861 ( 1.935 -2.301 0.000) 3.007 1.019 ( -4.178 1.374 -0.000) 4.398 1.126 ( 0.302 3.088 -0.000) 3.103 1.233 ( 0.136 -3.413 0.000) 3.416 1.356 ( 2.022 3.219 0.000) 3.801 1.358 ( -0.177 -1.005 -0.000) 1.020 1.568 ( 1.872 1.503 0.000) 2.401 1.601 ( -1.039 -0.926 -0.000) 1.391 1.767 ( 0.983 1.605 0.000) 1.882 1.797 ( 0.716 -3.385 0.000) 3.460 1.826 ( -1.444 1.424 -0.000) 2.027 1.919 ( 1.902 -1.553 0.000) 2.455 1.993 ( -0.266 3.204 -0.000) 3.215 2.053 ( -0.770 -0.986 -0.000) 1.251 2.128 ( 0.397 -0.167 0.000) 0.431 2.190 ( -1.564 -1.896 -0.000) 2.458 2.219 ( 4.866 -3.743 0.000) 6.139 2.289 ( -2.132 1.782 -0.000) 2.779 2.294 ( 0.608 0.020 0.000) 0.608 2.349 ( 1.346 1.814 0.000) 2.259 2.484 ( -1.419 2.220 -0.000) 2.635 2.509 ( 1.823 -0.836 0.000) 2.005 2.583 ( -0.458 0.909 -0.000) 1.018 2.686 ( -0.420 1.083 -0.000) 1.162 2.697 ( -1.700 -1.325 -0.000) 2.155 2.806 ( -0.524 -0.965 -0.000) 1.098 2.855 ( -0.118 -0.743 -0.000) 0.753 3.012 ( 1.201 -4.004 0.000) 4.180 3.192 ( 0.039 -6.323 0.000) 6.323 3.276 ( -2.457 -2.805 -0.000) 3.729 3.317 ( -0.407 5.434 -0.000) 5.450 3.367 ( 0.318 5.249 -0.000) 5.259 3.456 ( -2.074 -0.099 -0.000) 2.076 3.817 ( 0.627 -0.318 0.000) 0.703 3.921 ( -0.822 2.377 -0.000) 2.515 3.959 ( 0.969 -1.377 0.000) 1.684 4.249 ( -2.035 -1.354 -0.000) 2.444 4.276 ( -0.459 0.216 -0.000) 0.507 4.331 ( -0.102 0.040 -0.000) 0.109 4.386 ( 2.529 1.729 0.000) 3.064 4.569 ( -0.596 0.345 -0.000) 0.689 4.646 ( 0.090 -1.253 0.000) 1.256 4.771 ( -0.500 0.780 -0.000) 0.926 5.755 ( 0.251 -0.595 0.000) 0.646 5.962 ( 2.137 -0.228 0.000) 2.149 6.033 ( -1.213 1.169 -0.000) 1.685 6.153 ( -0.271 -0.264 -0.000) 0.378 6.601 ( 1.222 -0.247 0.000) 1.247 6.613 ( -0.579 0.305 -0.000) 0.654 6.713 ( 1.151 -1.739 0.000) 2.086 6.748 ( -0.516 1.725 -0.000) 1.800 7.134 ( 0.336 -1.399 0.000) 1.439 7.250 ( -0.369 0.843 -0.000) 0.920 7.340 ( -0.475 0.872 -0.000) 0.993 7.403 ( -0.001 0.005 -0.000) 0.005 9.441 ( -0.037 -0.006 -0.000) 0.037 9.442 ( 0.140 -0.043 0.000) 0.146 9.443 ( -0.088 0.048 -0.000) 0.100 9.445 ( -0.104 -0.026 -0.000) 0.108 9.711 ( 0.083 -0.025 0.000) 0.087 9.757 ( -0.360 -0.121 -0.000) 0.380 9.784 ( 0.405 0.069 0.000) 0.411 9.826 ( -0.248 0.154 -0.000) 0.291 11.293 ( 0.220 0.132 0.000) 0.257 11.328 ( 0.188 -0.262 0.000) 0.322 11.441 ( -0.109 0.180 -0.000) 0.211 11.483 ( -0.448 -0.054 -0.000) 0.451 12.876 ( -0.073 0.098 -0.000) 0.122 12.917 ( -0.351 -0.143 -0.000) 0.379 13.008 ( 0.178 0.390 0.000) 0.429 13.069 ( 0.109 -0.223 0.000) 0.248 13.347 ( -0.013 0.091 -0.000) 0.092 13.379 ( 0.301 -0.093 0.000) 0.315 13.414 ( -0.560 -0.547 -0.000) 0.782 13.443 ( -0.353 -0.825 -0.000) 0.898 13.449 ( 0.540 0.553 0.000) 0.773 13.455 ( -0.121 -0.390 -0.000) 0.408 13.462 ( -0.604 -0.094 -0.000) 0.612 13.483 ( 1.010 1.087 0.000) 1.484 ======================= Grid point 10 (10/42) ======================= q-point: (-0.45 -0.22 0.05) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -0.502 3.839 2.592) 4.659 0.619 ( 1.408 -3.592 -5.793) 6.960 0.706 ( -2.917 -0.389 6.474) 7.111 0.749 ( -0.639 -3.280 -2.563) 4.212 0.787 ( -1.932 4.710 1.966) 5.457 0.856 ( -3.528 -6.672 -5.436) 9.301 1.098 ( 3.489 0.475 3.088) 4.683 1.159 ( 1.932 0.656 -2.710) 3.392 1.246 ( -0.781 -1.095 -0.832) 1.582 1.283 ( -0.776 -1.136 -2.772) 3.095 1.513 ( 1.464 1.470 -0.646) 2.173 1.570 ( -2.691 1.760 -3.433) 4.704 1.684 ( 0.958 -1.990 0.521) 2.269 1.747 ( 3.899 1.036 0.127) 4.036 1.853 ( 4.197 3.354 8.507) 10.062 1.913 ( 0.337 0.907 2.300) 2.495 1.968 ( -2.037 2.391 -1.722) 3.582 2.001 ( 1.742 0.340 -1.534) 2.346 2.009 ( 1.130 0.277 -0.858) 1.445 2.090 ( -0.835 1.347 0.186) 1.596 2.133 ( 1.778 -1.106 -5.690) 6.063 2.158 ( -1.312 0.489 1.243) 1.872 2.243 ( 0.186 1.209 0.673) 1.396 2.350 ( -0.326 -1.403 -1.883) 2.371 2.353 ( -0.364 0.715 -1.181) 1.428 2.446 ( -2.353 1.225 -2.240) 3.472 2.545 ( 1.918 -0.058 2.207) 2.925 2.612 ( 0.089 0.807 -3.237) 3.338 2.683 ( -2.542 -3.295 -2.174) 4.696 2.705 ( 0.048 0.145 -3.190) 3.194 2.809 ( -0.065 0.120 5.265) 5.267 2.924 ( -0.434 -1.487 -2.565) 2.997 2.978 ( 0.126 -3.206 3.376) 4.658 3.125 ( 0.240 2.220 1.217) 2.543 3.201 ( -1.266 -0.326 2.177) 2.539 3.260 ( -2.169 -0.737 -2.637) 3.493 3.470 ( 0.084 -4.886 6.277) 7.955 3.536 ( 5.442 -1.291 5.903) 8.132 3.772 ( 1.903 -0.243 -2.503) 3.154 3.889 ( 2.132 1.854 -3.104) 4.197 4.005 ( -5.991 1.370 2.383) 6.592 4.018 ( -3.921 -3.035 -1.963) 5.333 4.318 ( 0.207 0.013 4.899) 4.903 4.453 ( 1.871 1.142 -2.783) 3.542 4.481 ( 0.149 -1.235 2.880) 3.137 4.551 ( -0.749 -0.071 -1.038) 1.282 4.585 ( -0.182 1.248 0.473) 1.347 4.683 ( 0.051 -0.746 -6.178) 6.223 5.864 ( 1.099 0.343 7.358) 7.447 5.985 ( 0.370 4.078 3.284) 5.249 6.029 ( 0.914 -1.190 -5.801) 5.992 6.062 ( -0.825 -1.835 -5.570) 5.922 6.639 ( -0.184 1.278 4.062) 4.262 6.668 ( 0.732 0.691 0.652) 1.200 6.707 ( -0.317 -0.088 -2.737) 2.757 6.711 ( 0.114 0.527 -2.590) 2.646 7.188 ( -0.401 0.885 3.789) 3.911 7.238 ( -0.595 -1.062 -2.616) 2.886 7.307 ( 0.444 -0.582 3.419) 3.496 7.408 ( 0.715 0.500 -3.335) 3.447 9.436 ( -0.130 -0.224 0.037) 0.261 9.437 ( -0.179 0.105 0.240) 0.317 9.446 ( 0.084 -0.237 -0.114) 0.276 9.450 ( 0.164 0.328 -0.015) 0.367 9.725 ( 0.026 0.469 1.168) 1.259 9.735 ( -0.154 -1.126 -0.841) 1.414 9.804 ( -0.150 -0.945 -0.993) 1.379 9.808 ( 0.248 1.277 0.578) 1.423 11.320 ( -0.228 0.809 2.884) 3.004 11.368 ( -0.543 0.272 -0.459) 0.761 11.402 ( 0.411 -0.253 0.591) 0.763 11.449 ( 0.211 -1.061 -2.799) 3.000 12.884 ( -0.241 -0.418 0.779) 0.916 12.900 ( 0.024 -0.033 -0.052) 0.066 13.032 ( 0.255 -0.225 0.129) 0.364 13.050 ( -0.223 0.609 -0.492) 0.814 13.352 ( -0.332 0.383 1.459) 1.544 13.373 ( -0.435 -0.783 -1.237) 1.527 13.401 ( 0.010 0.265 0.888) 0.927 13.423 ( -0.124 0.014 -0.944) 0.952 13.449 ( 0.031 -0.864 0.765) 1.154 13.453 ( 0.223 -0.869 -0.038) 0.898 13.491 ( 0.766 0.783 0.014) 1.095 13.517 ( 0.652 1.203 -1.022) 1.708 ======================= Grid point 11 (11/42) ======================= q-point: (-0.45 0.12 0.05) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 0.896 -6.652 -4.390) 8.020 0.648 ( 5.794 -7.164 -7.777) 12.058 0.677 ( -0.662 1.842 1.181) 2.286 0.712 ( 1.433 -1.405 -0.239) 2.021 0.797 ( -0.768 0.900 3.210) 3.421 0.952 ( 2.782 3.699 8.280) 9.486 1.019 ( -1.798 -7.721 -6.735) 10.403 1.167 ( -3.138 0.978 1.043) 3.448 1.251 ( 1.195 -0.454 0.918) 1.574 1.284 ( 1.138 -1.062 2.208) 2.701 1.466 ( 2.542 -3.276 -2.100) 4.648 1.566 ( -1.691 1.368 1.049) 2.415 1.718 ( -2.165 0.408 0.610) 2.286 1.728 ( -1.800 -0.921 -1.215) 2.359 1.789 ( -4.384 -2.327 -9.070) 10.339 1.900 ( -2.677 0.464 -2.885) 3.963 1.947 ( 2.482 0.641 0.367) 2.590 2.000 ( -2.031 -0.216 4.110) 4.590 2.033 ( 1.407 1.428 0.091) 2.007 2.047 ( 0.483 -2.290 -1.742) 2.918 2.145 ( 3.366 -0.407 -0.000) 3.391 2.173 ( -0.540 2.098 1.275) 2.514 2.228 ( 0.318 -0.695 -6.159) 6.206 2.323 ( -1.674 -2.106 2.330) 3.559 2.368 ( 0.936 -0.200 -0.407) 1.040 2.408 ( 0.847 -2.120 3.788) 4.423 2.529 ( -0.657 -1.192 -3.691) 3.934 2.612 ( -0.459 1.117 6.453) 6.565 2.707 ( 0.695 0.453 6.248) 6.303 2.739 ( 1.580 1.111 -4.730) 5.109 2.824 ( -0.635 2.490 2.346) 3.479 2.950 ( -0.144 0.191 0.763) 0.799 3.049 ( -0.030 3.995 -1.294) 4.199 3.074 ( -0.476 -3.467 2.800) 4.482 3.141 ( 1.985 -2.731 -3.837) 5.111 3.348 ( -1.918 5.414 5.715) 8.102 3.530 ( -1.583 -0.857 -1.493) 2.339 3.556 ( -1.009 3.437 -5.164) 6.284 3.780 ( -1.762 -1.051 -0.064) 2.053 3.870 ( -4.068 0.617 5.119) 6.568 3.961 ( 5.486 -2.760 -2.377) 6.585 4.077 ( 4.513 3.168 2.909) 6.234 4.317 ( -0.369 0.031 -3.678) 3.697 4.428 ( -1.376 -0.868 -1.936) 2.529 4.487 ( 0.021 -0.645 0.230) 0.685 4.544 ( 0.770 -2.634 -0.861) 2.876 4.579 ( 0.176 1.780 2.102) 2.760 4.717 ( -0.522 2.836 6.453) 7.069 5.847 ( -0.532 -1.565 -7.488) 7.668 5.910 ( 0.532 -3.366 -4.882) 5.954 6.052 ( -0.905 1.084 6.189) 6.348 6.102 ( -0.256 2.330 4.414) 4.997 6.614 ( 0.310 -1.234 -4.266) 4.452 6.651 ( 0.437 -1.081 -2.465) 2.726 6.689 ( -0.326 -0.681 0.425) 0.867 6.727 ( -0.130 0.996 3.324) 3.472 7.167 ( 0.267 -1.238 -3.273) 3.509 7.263 ( 0.858 1.653 2.636) 3.228 7.323 ( -0.732 0.966 -3.702) 3.895 7.396 ( -0.349 -0.720 3.843) 3.925 9.434 ( 0.270 -0.137 -0.130) 0.329 9.442 ( 0.019 0.214 0.076) 0.228 9.443 ( -0.028 -0.229 -0.095) 0.249 9.451 ( -0.144 0.243 0.073) 0.292 9.715 ( 0.149 -0.551 -0.846) 1.020 9.755 ( -0.210 0.876 1.376) 1.644 9.784 ( 0.115 -1.223 -0.730) 1.429 9.823 ( -0.157 1.077 0.753) 1.324 11.305 ( 0.551 -0.701 -3.041) 3.169 11.363 ( 0.048 -0.261 -1.382) 1.407 11.408 ( -0.096 0.356 1.434) 1.481 11.468 ( -0.449 0.942 3.204) 3.370 12.893 ( -0.078 0.480 -0.368) 0.610 12.901 ( 0.174 0.177 0.531) 0.586 13.029 ( -0.004 -0.665 -0.498) 0.831 13.047 ( 0.096 0.261 0.244) 0.369 13.344 ( 0.483 -0.376 -1.232) 1.376 13.387 ( 0.218 0.685 1.318) 1.501 13.397 ( -0.018 -0.075 -0.899) 0.903 13.424 ( 0.225 0.138 1.017) 1.051 13.453 ( -0.297 -0.564 0.043) 0.639 13.465 ( -0.454 0.078 0.506) 0.684 13.489 ( -0.411 0.512 -1.215) 1.381 13.496 ( -0.620 -0.591 0.284) 0.903 ======================= Grid point 12 (12/42) ======================= q-point: (-0.27 -0.40 0.07) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -2.919 -1.378 -6.084) 6.887 0.658 ( -3.660 -1.265 -1.454) 4.136 0.677 ( 0.350 -2.194 2.830) 3.598 0.730 ( -1.358 -1.482 -2.725) 3.386 0.800 ( -2.973 -4.012 -0.098) 4.995 0.906 ( -1.913 1.017 4.324) 4.836 0.998 ( 4.895 -1.077 -1.334) 5.187 1.148 ( 3.269 1.140 -3.534) 4.947 1.232 ( -0.868 -0.640 0.574) 1.221 1.275 ( -2.281 -1.859 -1.409) 3.262 1.535 ( 0.037 2.557 1.091) 2.780 1.642 ( -1.943 -1.638 -2.491) 3.558 1.685 ( -1.415 3.330 -1.621) 3.965 1.693 ( 5.011 2.837 2.998) 6.492 1.835 ( 1.108 1.357 2.605) 3.139 1.866 ( 3.393 -0.830 2.326) 4.197 1.916 ( 4.121 -1.839 -6.799) 8.160 1.962 ( 1.570 -3.316 -2.968) 4.719 2.064 ( 0.192 3.975 -0.929) 4.087 2.116 ( 0.541 1.887 -0.002) 1.963 2.139 ( -1.846 1.887 -1.264) 2.927 2.179 ( -0.826 -0.088 -0.254) 0.868 2.246 ( 0.166 -1.338 -0.706) 1.522 2.338 ( 1.225 1.092 -0.557) 1.733 2.409 ( -1.896 0.512 -1.462) 2.449 2.444 ( -0.888 -3.501 -0.333) 3.628 2.513 ( 0.938 0.221 -0.463) 1.069 2.598 ( 4.079 -1.895 -2.218) 5.015 2.636 ( 0.076 -1.466 0.234) 1.486 2.700 ( -1.466 -1.280 -7.260) 7.516 2.837 ( -2.348 1.009 8.339) 8.722 2.924 ( 0.316 1.444 9.375) 9.491 2.984 ( -3.491 -1.137 -5.960) 7.000 3.077 ( 4.336 -0.993 8.063) 9.209 3.277 ( -6.318 -0.043 -6.027) 8.732 3.318 ( -0.753 -0.246 3.899) 3.978 3.353 ( 4.508 -1.990 2.567) 5.556 3.390 ( 0.147 -3.666 0.394) 3.690 3.810 ( -1.037 3.410 -3.752) 5.175 3.876 ( 2.860 1.232 -0.600) 3.171 4.046 ( -4.139 -1.709 2.802) 5.282 4.150 ( -5.244 0.911 3.227) 6.224 4.321 ( -0.369 0.299 4.237) 4.263 4.421 ( 1.132 -0.013 -6.812) 6.906 4.453 ( 0.730 -0.665 4.852) 4.952 4.568 ( 1.753 -1.008 -1.273) 2.389 4.588 ( -0.586 1.216 3.472) 3.725 4.698 ( -0.959 0.922 -5.904) 6.052 5.831 ( 1.508 -0.522 5.475) 5.702 5.972 ( 1.873 -0.770 -7.050) 7.335 6.042 ( 0.458 2.006 2.699) 3.394 6.070 ( -1.502 -0.360 -3.851) 4.149 6.648 ( 1.530 -0.061 0.281) 1.556 6.657 ( -0.044 0.152 2.267) 2.273 6.688 ( 0.477 -0.264 -1.259) 1.372 6.746 ( -0.350 1.147 -2.535) 2.804 7.187 ( 0.823 -0.685 5.923) 6.019 7.240 ( -1.204 -0.499 -2.772) 3.063 7.315 ( -0.891 0.939 0.892) 1.572 7.395 ( 1.180 0.372 -2.495) 2.785 9.437 ( -0.279 -0.093 0.037) 0.296 9.441 ( 0.007 -0.111 -0.105) 0.153 9.442 ( -0.097 0.035 0.205) 0.230 9.448 ( 0.353 0.075 0.019) 0.361 9.727 ( 0.247 0.093 1.041) 1.074 9.728 ( -0.646 -0.444 -0.602) 0.988 9.802 ( -0.760 -0.206 -1.102) 1.355 9.815 ( 0.856 0.542 0.692) 1.227 11.333 ( -0.126 0.353 2.509) 2.537 11.376 ( 1.215 -0.318 2.951) 3.207 11.399 ( -1.254 0.541 -2.729) 3.052 11.432 ( -0.103 -0.639 -2.374) 2.460 12.888 ( -0.441 0.082 0.674) 0.809 12.898 ( -0.084 -0.178 0.379) 0.427 13.028 ( -0.079 0.012 0.000) 0.080 13.057 ( 0.363 0.165 -0.693) 0.800 13.363 ( -0.458 0.065 1.464) 1.535 13.377 ( -0.949 -0.314 -0.463) 1.102 13.401 ( 0.438 0.066 0.732) 0.855 13.420 ( 0.116 -0.334 -0.505) 0.616 13.433 ( -0.163 -0.770 0.014) 0.787 13.441 ( 0.256 -0.072 -0.735) 0.782 13.487 ( 0.655 0.543 0.091) 0.856 13.518 ( 1.025 0.732 -0.754) 1.468 ======================= Grid point 13 (13/42) ======================= q-point: (-0.27 -0.07 0.07) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( -0.000 -7.606 -8.980) 11.768 0.392 ( -0.000 -12.379 -6.855) 14.151 0.628 ( -0.000 -2.835 -8.528) 8.987 0.685 ( -0.000 -1.719 -2.188) 2.783 0.820 ( 0.000 0.394 4.761) 4.777 0.842 ( -0.000 -8.095 -8.998) 12.103 1.000 ( 0.000 3.432 7.615) 8.353 1.203 ( 0.000 -1.431 1.480) 2.058 1.225 ( 0.000 -1.082 0.735) 1.308 1.240 ( 0.000 -0.520 3.567) 3.604 1.345 ( -0.000 -3.399 -4.624) 5.739 1.631 ( 0.000 2.217 0.091) 2.219 1.691 ( 0.000 -2.817 3.136) 4.215 1.766 ( -0.000 -0.228 -6.127) 6.131 1.811 ( -0.000 -1.681 -8.558) 8.721 1.947 ( -0.000 2.037 -4.048) 4.532 1.956 ( -0.000 0.844 -3.926) 4.015 2.022 ( 0.000 -1.668 1.681) 2.368 2.036 ( -0.000 0.408 -1.211) 1.278 2.063 ( 0.000 3.153 3.242) 4.522 2.088 ( -0.000 1.664 -2.469) 2.978 2.165 ( 0.000 -0.227 0.808) 0.839 2.245 ( -0.000 0.900 -6.535) 6.596 2.280 ( -0.000 -2.857 -2.283) 3.657 2.338 ( 0.000 -3.303 2.677) 4.252 2.362 ( 0.000 -1.997 1.850) 2.722 2.482 ( 0.000 -1.475 0.495) 1.556 2.686 ( 0.000 2.161 10.212) 10.438 2.730 ( 0.000 2.242 5.315) 5.768 2.735 ( -0.000 0.657 -7.754) 7.782 2.880 ( 0.000 1.561 0.875) 1.789 2.901 ( -0.000 -3.209 -1.042) 3.374 2.974 ( 0.000 -7.559 9.294) 11.980 3.125 ( 0.000 2.860 0.559) 2.914 3.154 ( 0.000 4.055 0.334) 4.069 3.469 ( 0.000 0.816 9.382) 9.418 3.528 ( 0.000 2.955 1.397) 3.268 3.615 ( -0.000 0.170 -5.020) 5.023 3.779 ( -0.000 -3.902 -2.160) 4.460 3.796 ( 0.000 -3.518 -0.000) 3.518 3.944 ( -0.000 2.585 -1.866) 3.188 4.108 ( 0.000 5.307 9.141) 10.570 4.311 ( -0.000 -2.204 -0.853) 2.363 4.430 ( -0.000 -0.874 -2.975) 3.101 4.434 ( 0.000 -3.338 7.072) 7.821 4.507 ( -0.000 0.296 -8.178) 8.184 4.604 ( 0.000 0.707 0.641) 0.955 4.786 ( 0.000 3.089 6.950) 7.605 5.805 ( -0.000 -2.477 -8.315) 8.676 5.860 ( -0.000 -1.256 -6.441) 6.562 6.074 ( 0.000 0.373 7.607) 7.616 6.169 ( 0.000 3.455 3.265) 4.754 6.590 ( -0.000 -0.791 -4.733) 4.798 6.625 ( -0.000 -0.764 -4.450) 4.515 6.686 ( -0.000 -0.240 -0.922) 0.953 6.745 ( 0.000 0.636 3.293) 3.354 7.147 ( -0.000 -0.696 -3.348) 3.419 7.288 ( 0.000 2.050 2.550) 3.272 7.348 ( -0.000 0.724 -3.297) 3.375 7.368 ( 0.000 -1.870 3.484) 3.954 9.427 ( -0.000 -0.131 -0.109) 0.170 9.437 ( -0.000 -0.259 -0.195) 0.324 9.449 ( 0.000 0.349 0.240) 0.424 9.457 ( -0.000 0.249 -0.067) 0.258 9.703 ( -0.000 -0.437 -0.409) 0.599 9.760 ( -0.000 -0.869 -0.916) 1.263 9.769 ( 0.000 0.149 1.899) 1.905 9.845 ( 0.000 0.825 0.511) 0.970 11.287 ( -0.000 -0.460 -3.116) 3.150 11.361 ( -0.000 -0.106 -2.254) 2.257 11.416 ( 0.000 0.510 2.590) 2.640 11.489 ( 0.000 0.598 3.509) 3.560 12.899 ( 0.000 -0.201 1.136) 1.154 12.907 ( 0.000 0.790 0.041) 0.791 13.007 ( -0.000 -1.038 -0.755) 1.284 13.058 ( -0.000 0.591 -0.410) 0.719 13.331 ( -0.000 -0.373 -0.917) 0.990 13.398 ( 0.000 0.538 2.123) 2.190 13.405 ( -0.000 0.815 -1.388) 1.610 13.424 ( 0.000 0.107 0.826) 0.833 13.443 ( 0.000 -0.656 0.219) 0.691 13.457 ( 0.000 -1.220 1.640) 2.044 13.505 ( -0.000 0.574 -0.694) 0.901 13.506 ( -0.000 0.586 -1.952) 2.038 ======================= Grid point 14 (14/42) ======================= q-point: (-0.27 0.27 0.07) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 7.286 -5.242 0.000) 8.976 0.558 ( 10.702 -2.882 0.000) 11.084 0.676 ( 1.196 0.995 0.000) 1.556 0.743 ( 5.392 -6.453 0.000) 8.410 0.794 ( -2.661 -0.658 -0.000) 2.741 0.821 ( 1.283 0.319 0.000) 1.322 1.104 ( -0.590 -0.315 -0.000) 0.669 1.197 ( 0.353 3.368 -0.000) 3.386 1.225 ( -6.925 -1.950 -0.000) 7.194 1.303 ( 1.990 -2.327 0.000) 3.062 1.380 ( -0.525 0.952 -0.000) 1.087 1.511 ( 6.649 1.221 0.000) 6.760 1.639 ( -2.591 0.091 -0.000) 2.593 1.730 ( -1.055 -1.961 -0.000) 2.226 1.754 ( 2.075 0.058 0.000) 2.076 1.771 ( 0.957 -5.585 0.000) 5.667 1.947 ( -3.612 4.725 -0.000) 5.947 1.997 ( 4.664 -2.985 0.000) 5.538 2.085 ( 0.607 0.304 0.000) 0.679 2.096 ( -1.804 2.910 -0.000) 3.424 2.148 ( -0.257 1.730 -0.000) 1.749 2.159 ( -0.356 -3.819 0.000) 3.835 2.240 ( 3.894 -0.679 0.000) 3.953 2.278 ( 0.076 -3.007 0.000) 3.008 2.309 ( 3.868 0.257 0.000) 3.876 2.451 ( 0.919 -1.394 0.000) 1.670 2.592 ( -0.853 2.749 -0.000) 2.878 2.607 ( 0.788 0.602 0.000) 0.991 2.729 ( -3.580 -2.612 -0.000) 4.432 2.766 ( -2.634 2.821 -0.000) 3.859 2.845 ( -1.477 -0.085 -0.000) 1.479 2.863 ( -4.499 1.198 -0.000) 4.656 2.930 ( -4.396 -4.229 -0.000) 6.100 3.041 ( 2.570 -6.060 0.000) 6.583 3.267 ( -0.138 -0.819 -0.000) 0.830 3.429 ( -0.313 6.124 -0.000) 6.132 3.500 ( -2.693 3.625 -0.000) 4.516 3.518 ( -1.450 1.859 -0.000) 2.357 3.770 ( 1.700 -2.167 0.000) 2.754 3.868 ( 2.134 -4.388 0.000) 4.879 4.031 ( -1.169 5.497 -0.000) 5.620 4.216 ( 1.700 -2.336 0.000) 2.889 4.309 ( -1.781 1.040 -0.000) 2.063 4.356 ( -1.305 0.731 -0.000) 1.496 4.377 ( 2.562 3.251 0.000) 4.139 4.595 ( -0.150 -4.343 0.000) 4.346 4.597 ( -0.764 0.412 -0.000) 0.868 4.821 ( -1.354 2.046 -0.000) 2.453 5.721 ( 0.666 -1.810 0.000) 1.929 5.881 ( 4.041 -0.150 0.000) 4.044 6.104 ( -2.421 0.931 -0.000) 2.594 6.157 ( -0.500 0.000 -0.000) 0.500 6.563 ( 1.347 -0.452 0.000) 1.421 6.615 ( 1.171 -0.543 0.000) 1.291 6.659 ( 0.185 -1.315 0.000) 1.328 6.779 ( -0.059 0.971 -0.000) 0.972 7.098 ( -0.056 -1.313 0.000) 1.314 7.284 ( -0.902 0.947 -0.000) 1.308 7.352 ( 1.414 1.599 0.000) 2.135 7.437 ( -2.084 0.784 -0.000) 2.226 9.437 ( 0.159 -0.155 0.000) 0.222 9.443 ( -0.103 0.058 -0.000) 0.118 9.447 ( 0.022 0.327 -0.000) 0.328 9.450 ( -0.302 0.073 -0.000) 0.311 9.705 ( 0.287 -0.135 0.000) 0.317 9.767 ( 0.831 -0.404 0.000) 0.923 9.770 ( -0.813 0.026 -0.000) 0.814 9.842 ( -0.455 0.560 -0.000) 0.722 11.276 ( 1.150 -0.203 0.000) 1.168 11.323 ( -0.338 -0.319 -0.000) 0.465 11.445 ( 0.077 0.268 0.000) 0.278 11.507 ( -1.128 0.432 -0.000) 1.208 12.885 ( -0.572 0.120 -0.000) 0.584 12.926 ( -0.184 0.649 -0.000) 0.674 13.017 ( 0.220 0.477 0.000) 0.525 13.052 ( 0.323 -0.696 0.000) 0.767 13.342 ( 0.901 0.222 0.000) 0.928 13.366 ( -0.048 -0.551 0.000) 0.553 13.419 ( -0.693 -0.220 -0.000) 0.728 13.432 ( -0.778 -1.488 -0.000) 1.679 13.450 ( 0.172 0.233 0.000) 0.290 13.451 ( 0.311 0.025 0.000) 0.312 13.471 ( -0.134 0.206 -0.000) 0.246 13.486 ( 0.130 0.552 0.000) 0.567 ======================= Grid point 15 (15/42) ======================= q-point: (-0.08 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( -4.688 0.000 -8.807) 9.977 0.327 ( -10.534 0.000 -5.364) 11.821 0.670 ( -3.538 -0.000 -10.570) 11.146 0.674 ( -2.339 0.000 -0.831) 2.482 0.797 ( 2.233 -0.000 4.090) 4.660 0.812 ( -3.631 0.000 -8.401) 9.152 1.039 ( -0.062 0.000 6.487) 6.488 1.189 ( -0.829 0.000 2.219) 2.368 1.194 ( 2.041 -0.000 0.975) 2.262 1.254 ( -1.377 0.000 3.531) 3.790 1.382 ( -6.789 0.000 -4.680) 8.246 1.623 ( 1.083 -0.000 2.819) 3.020 1.675 ( -0.798 0.000 0.577) 0.985 1.697 ( 6.686 -0.000 -16.611) 17.906 1.832 ( -2.215 0.000 1.111) 2.478 1.866 ( 6.782 -0.000 -4.288) 8.024 1.887 ( 2.339 -0.000 -4.304) 4.898 2.040 ( 1.317 0.000 5.623) 5.775 2.092 ( -1.557 0.000 1.257) 2.001 2.112 ( -4.462 0.000 -4.099) 6.058 2.120 ( 0.056 -0.000 -1.422) 1.424 2.146 ( 0.649 -0.000 -1.003) 1.194 2.244 ( -1.332 0.000 1.171) 1.774 2.277 ( 1.126 -0.000 -6.294) 6.394 2.323 ( -0.205 -0.000 -1.654) 1.666 2.329 ( -4.011 0.000 -0.497) 4.041 2.508 ( -0.920 0.000 0.794) 1.215 2.666 ( 2.984 0.000 8.132) 8.662 2.740 ( 0.116 -0.000 -4.081) 4.082 2.749 ( 1.203 0.000 6.874) 6.978 2.819 ( 4.113 -0.000 5.117) 6.565 2.865 ( -2.122 0.000 -4.699) 5.156 2.982 ( -6.067 0.000 -2.778) 6.673 3.141 ( 2.110 -0.000 0.791) 2.254 3.184 ( 1.100 -0.000 2.487) 2.720 3.440 ( 3.645 -0.000 7.018) 7.908 3.519 ( 1.915 0.000 5.942) 6.243 3.554 ( 3.904 -0.000 0.401) 3.925 3.739 ( -0.923 -0.000 -2.953) 3.094 3.864 ( -5.186 0.000 -2.713) 5.853 3.988 ( -1.472 0.000 1.552) 2.139 4.159 ( 0.545 0.000 2.064) 2.135 4.308 ( -3.526 0.000 2.628) 4.398 4.408 ( -0.960 0.000 5.685) 5.766 4.419 ( 0.445 -0.000 -3.224) 3.255 4.513 ( 0.706 -0.000 -6.852) 6.888 4.609 ( 0.110 -0.000 -0.279) 0.300 4.806 ( 1.187 0.000 6.970) 7.070 5.786 ( -0.352 -0.000 -8.200) 8.208 5.859 ( -1.033 -0.000 -4.459) 4.577 6.071 ( 0.520 0.000 6.501) 6.522 6.169 ( 2.812 -0.000 2.561) 3.804 6.589 ( -0.416 -0.000 -4.146) 4.167 6.625 ( -0.602 -0.000 -3.914) 3.960 6.681 ( 0.213 -0.000 -2.159) 2.169 6.750 ( -0.067 0.000 3.114) 3.115 7.139 ( 0.073 -0.000 -3.713) 3.713 7.333 ( 0.826 -0.000 1.130) 1.400 7.333 ( -0.698 0.000 1.173) 1.365 7.374 ( -1.209 0.000 3.557) 3.757 9.433 ( -0.453 0.000 0.361) 0.579 9.435 ( -0.043 -0.000 -0.233) 0.237 9.451 ( 0.122 0.000 0.425) 0.442 9.456 ( 0.335 -0.000 -0.049) 0.338 9.702 ( -0.346 0.000 -0.291) 0.452 9.758 ( -0.541 0.000 -0.918) 1.066 9.765 ( 0.257 0.000 1.210) 1.237 9.849 ( 0.405 -0.000 0.555) 0.687 11.291 ( -0.797 -0.000 -3.170) 3.269 11.357 ( 0.255 -0.000 -2.529) 2.542 11.419 ( 0.209 0.000 2.857) 2.865 11.488 ( 0.652 0.000 3.599) 3.658 12.893 ( 0.212 0.000 0.643) 0.677 12.922 ( -0.294 0.000 1.105) 1.144 13.003 ( -0.775 0.000 -0.703) 1.047 13.059 ( 0.517 -0.000 -0.563) 0.764 13.334 ( -0.704 0.000 -0.787) 1.056 13.406 ( -0.232 0.000 2.244) 2.256 13.411 ( 1.353 -0.000 -0.897) 1.623 13.421 ( 0.080 -0.000 0.158) 0.177 13.430 ( 0.424 -0.000 0.161) 0.454 13.437 ( -0.224 0.000 0.302) 0.376 13.502 ( 0.748 -0.000 -0.628) 0.977 13.509 ( 0.249 -0.000 -1.847) 1.864 ======================= Grid point 16 (16/42) ======================= q-point: (-0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( 11.919 -0.000 0.000) 11.919 0.272 ( 13.411 -0.000 0.000) 13.411 0.384 ( 17.827 -0.000 0.000) 17.827 0.658 ( 1.444 -0.000 0.000) 1.444 0.775 ( 1.707 -0.000 0.000) 1.707 0.845 ( -3.016 0.000 -0.000) 3.016 1.123 ( -0.958 0.000 -0.000) 0.958 1.213 ( 1.237 -0.000 0.000) 1.237 1.255 ( 0.181 -0.000 0.000) 0.181 1.298 ( -1.096 0.000 -0.000) 1.096 1.331 ( 8.108 -0.000 0.000) 8.108 1.459 ( -6.276 0.000 -0.000) 6.276 1.669 ( 0.269 -0.000 0.000) 0.269 1.716 ( 0.371 -0.000 0.000) 0.371 1.779 ( -3.760 0.000 -0.000) 3.760 1.805 ( -7.778 0.000 -0.000) 7.778 1.875 ( 4.124 -0.000 0.000) 4.124 2.049 ( 4.539 -0.000 0.000) 4.539 2.084 ( 0.161 -0.000 0.000) 0.161 2.127 ( -2.465 0.000 -0.000) 2.465 2.131 ( -3.914 0.000 -0.000) 3.914 2.137 ( 5.499 -0.000 0.000) 5.499 2.180 ( 1.900 -0.000 0.000) 1.900 2.241 ( -1.807 0.000 -0.000) 1.807 2.247 ( 2.989 -0.000 0.000) 2.989 2.381 ( 2.580 -0.000 0.000) 2.580 2.608 ( -0.259 0.000 -0.000) 0.259 2.626 ( -0.388 0.000 -0.000) 0.388 2.748 ( -1.730 0.000 -0.000) 1.730 2.779 ( 0.226 -0.000 0.000) 0.226 2.882 ( 4.248 -0.000 0.000) 4.248 2.921 ( -2.508 0.000 -0.000) 2.508 2.986 ( -4.916 0.000 -0.000) 4.916 3.034 ( -5.877 0.000 -0.000) 5.877 3.263 ( 0.221 -0.000 0.000) 0.221 3.497 ( 0.981 -0.000 0.000) 0.981 3.581 ( -1.693 0.000 -0.000) 1.693 3.592 ( -3.460 0.000 -0.000) 3.460 3.692 ( 1.640 -0.000 0.000) 1.640 3.767 ( 2.150 -0.000 0.000) 2.150 4.042 ( 6.945 -0.000 0.000) 6.945 4.185 ( -4.025 0.000 -0.000) 4.025 4.368 ( -2.131 0.000 -0.000) 2.131 4.385 ( -0.704 0.000 -0.000) 0.704 4.391 ( 3.642 -0.000 0.000) 3.642 4.528 ( -1.073 0.000 -0.000) 1.073 4.609 ( -0.242 0.000 -0.000) 0.242 4.870 ( -0.995 0.000 -0.000) 0.995 5.684 ( 0.584 -0.000 0.000) 0.584 5.810 ( 2.735 -0.000 0.000) 2.735 6.154 ( -1.613 0.000 -0.000) 1.613 6.168 ( -0.390 0.000 -0.000) 0.390 6.540 ( 0.547 -0.000 0.000) 0.547 6.569 ( 1.639 -0.000 0.000) 1.639 6.657 ( -0.511 0.000 -0.000) 0.511 6.788 ( 0.035 -0.000 0.000) 0.035 7.092 ( -0.374 0.000 -0.000) 0.374 7.311 ( -0.652 0.000 -0.000) 0.652 7.347 ( 0.805 -0.000 0.000) 0.805 7.499 ( -1.856 0.000 -0.000) 1.856 9.432 ( 0.080 -0.000 0.000) 0.080 9.446 ( -0.139 0.000 -0.000) 0.139 9.455 ( -0.136 0.000 -0.000) 0.136 9.456 ( -0.198 0.000 -0.000) 0.198 9.698 ( 0.224 -0.000 0.000) 0.224 9.746 ( 0.610 -0.000 0.000) 0.610 9.780 ( -0.385 0.000 -0.000) 0.385 9.856 ( -0.270 0.000 -0.000) 0.270 11.253 ( 0.760 -0.000 0.000) 0.760 11.327 ( -0.260 0.000 -0.000) 0.260 11.447 ( 0.033 -0.000 0.000) 0.033 11.531 ( -0.683 0.000 -0.000) 0.683 12.900 ( -0.767 0.000 -0.000) 0.767 12.948 ( -0.393 0.000 -0.000) 0.393 12.996 ( 1.282 -0.000 0.000) 1.282 13.052 ( -0.464 0.000 -0.000) 0.464 13.325 ( 0.726 -0.000 0.000) 0.726 13.365 ( -0.218 0.000 -0.000) 0.218 13.421 ( -0.293 0.000 -0.000) 0.293 13.431 ( -0.514 0.000 -0.000) 0.514 13.442 ( 0.547 -0.000 0.000) 0.547 13.448 ( 0.166 -0.000 0.000) 0.166 13.474 ( 0.083 -0.000 0.000) 0.083 13.496 ( -0.334 0.000 -0.000) 0.334 ======================= Grid point 17 (17/42) ======================= q-point: (-0.08 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 4.096 -0.000 3.061) 5.114 0.649 ( -3.370 0.000 -2.432) 4.156 0.707 ( 2.384 -0.000 -0.038) 2.385 0.738 ( -1.575 0.000 -2.703) 3.128 0.817 ( 5.773 -0.000 1.998) 6.109 0.830 ( -2.788 0.000 -0.423) 2.820 1.007 ( -4.820 0.000 -0.489) 4.845 1.064 ( 3.591 -0.000 -3.800) 5.228 1.265 ( -1.433 0.000 0.525) 1.526 1.279 ( 0.826 -0.000 -0.919) 1.235 1.565 ( 0.536 0.000 7.264) 7.284 1.634 ( 1.543 -0.000 4.054) 4.338 1.657 ( -0.359 -0.000 -1.046) 1.106 1.761 ( 3.200 -0.000 -6.887) 7.595 1.775 ( 3.899 -0.000 4.499) 5.954 1.778 ( 4.641 -0.000 1.141) 4.779 1.881 ( -2.175 0.000 -3.754) 4.338 1.914 ( -4.156 0.000 -3.597) 5.496 2.114 ( -0.189 0.000 1.876) 1.885 2.126 ( 0.674 -0.000 1.140) 1.324 2.178 ( 1.837 -0.000 -2.248) 2.903 2.184 ( -0.313 0.000 4.237) 4.249 2.216 ( -1.340 0.000 1.814) 2.255 2.340 ( 1.556 -0.000 -4.611) 4.866 2.395 ( -1.512 0.000 -2.478) 2.903 2.458 ( 4.033 -0.000 2.903) 4.969 2.462 ( 3.415 -0.000 1.208) 3.622 2.502 ( -4.388 0.000 -6.013) 7.444 2.662 ( -2.116 0.000 -2.976) 3.652 2.700 ( -0.652 -0.000 -7.451) 7.479 2.877 ( 3.369 -0.000 7.762) 8.462 2.959 ( 1.137 0.000 8.118) 8.197 2.973 ( -2.456 0.000 13.388) 13.611 3.040 ( -3.083 0.000 -2.479) 3.956 3.269 ( 2.661 -0.000 5.970) 6.536 3.328 ( -0.335 -0.000 -8.653) 8.660 3.369 ( -2.224 -0.000 -9.010) 9.280 3.408 ( -5.904 0.000 -5.476) 8.053 3.822 ( 3.201 -0.000 1.883) 3.714 3.870 ( -0.942 0.000 -1.680) 1.926 4.114 ( -3.199 0.000 6.415) 7.168 4.194 ( 2.124 -0.000 0.554) 2.195 4.343 ( -1.157 0.000 2.737) 2.972 4.414 ( 0.053 -0.000 -5.865) 5.865 4.454 ( -1.549 0.000 5.327) 5.547 4.496 ( 3.436 -0.000 -1.613) 3.796 4.605 ( -0.076 0.000 3.047) 3.048 4.737 ( -1.720 -0.000 -6.133) 6.370 5.800 ( 0.813 0.000 5.826) 5.882 5.926 ( 2.010 -0.000 -4.403) 4.840 6.053 ( 0.042 -0.000 0.008) 0.043 6.097 ( -1.401 0.000 -3.023) 3.332 6.616 ( 1.260 -0.000 1.620) 2.052 6.651 ( 0.332 -0.000 -0.914) 0.973 6.680 ( 0.390 0.000 3.589) 3.610 6.759 ( 0.116 -0.000 -2.792) 2.794 7.157 ( 1.070 0.000 5.637) 5.738 7.268 ( -1.927 0.000 -2.528) 3.178 7.351 ( -1.402 0.000 -0.954) 1.696 7.375 ( 1.242 -0.000 -1.762) 2.156 9.440 ( 0.080 -0.000 -0.016) 0.081 9.440 ( -0.015 -0.000 -0.041) 0.044 9.444 ( -0.079 0.000 0.042) 0.090 9.445 ( -0.166 0.000 -0.052) 0.174 9.720 ( 0.457 -0.000 0.833) 0.951 9.740 ( -0.815 0.000 -0.886) 1.204 9.797 ( 1.186 -0.000 0.880) 1.477 9.820 ( -0.986 0.000 -1.025) 1.423 11.342 ( -0.226 0.000 2.424) 2.435 11.342 ( 1.414 0.000 2.914) 3.239 11.421 ( 0.158 -0.000 -2.108) 2.114 11.440 ( -1.601 0.000 -3.188) 3.567 12.891 ( 0.189 0.000 0.816) 0.838 12.907 ( -0.873 0.000 -0.466) 0.989 13.035 ( -0.497 0.000 0.138) 0.516 13.043 ( 0.952 -0.000 -0.468) 1.061 13.375 ( -0.610 0.000 1.896) 1.992 13.382 ( 1.339 -0.000 0.673) 1.498 13.395 ( -1.099 0.000 -0.295) 1.138 13.415 ( -0.137 0.000 -0.122) 0.183 13.427 ( 0.866 -0.000 -1.528) 1.756 13.435 ( -0.553 0.000 -0.736) 0.921 13.492 ( -0.416 0.000 0.804) 0.905 13.504 ( 0.992 -0.000 -0.363) 1.056 ======================= Grid point 18 (18/42) ======================= q-point: ( 0.10 -0.10 0.10) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.183 ( 0.000 9.741 -0.000) 9.741 0.247 ( 0.000 12.168 -0.000) 12.168 0.505 ( 0.000 24.993 -0.000) 24.993 0.643 ( 0.000 0.479 -0.000) 0.479 0.788 ( 0.000 2.236 -0.000) 2.236 0.876 ( -0.000 -0.788 0.000) 0.788 1.112 ( -0.000 -2.075 0.000) 2.075 1.209 ( 0.000 1.242 -0.000) 1.242 1.256 ( -0.000 -0.230 0.000) 0.230 1.278 ( 0.000 4.344 -0.000) 4.344 1.308 ( 0.000 0.309 -0.000) 0.309 1.547 ( 0.000 1.325 -0.000) 1.325 1.653 ( -0.000 -0.498 0.000) 0.498 1.774 ( 0.000 5.450 -0.000) 5.450 1.824 ( -0.000 -0.729 0.000) 0.729 1.839 ( 0.000 0.687 -0.000) 0.687 1.898 ( -0.000 -1.402 0.000) 1.402 2.002 ( 0.000 4.189 -0.000) 4.189 2.062 ( -0.000 -5.033 0.000) 5.033 2.075 ( -0.000 -0.370 0.000) 0.370 2.120 ( -0.000 -1.027 0.000) 1.027 2.129 ( -0.000 -2.239 0.000) 2.239 2.132 ( -0.000 -4.959 0.000) 4.959 2.298 ( 0.000 3.124 -0.000) 3.124 2.399 ( 0.000 3.476 -0.000) 3.476 2.402 ( 0.000 3.833 -0.000) 3.833 2.529 ( 0.000 1.495 -0.000) 1.495 2.608 ( -0.000 -1.728 0.000) 1.728 2.784 ( 0.000 0.109 -0.000) 0.109 2.815 ( 0.000 3.291 -0.000) 3.291 2.847 ( 0.000 1.117 -0.000) 1.117 2.990 ( -0.000 -4.586 0.000) 4.586 3.016 ( -0.000 -6.579 0.000) 6.579 3.205 ( -0.000 -5.399 0.000) 5.399 3.279 ( 0.000 1.921 -0.000) 1.921 3.440 ( -0.000 -3.744 0.000) 3.744 3.510 ( -0.000 -6.592 0.000) 6.592 3.603 ( -0.000 -0.080 0.000) 0.080 3.733 ( 0.000 3.615 -0.000) 3.615 3.827 ( 0.000 7.224 -0.000) 7.224 3.925 ( -0.000 -2.577 0.000) 2.577 4.227 ( -0.000 -7.985 0.000) 7.985 4.355 ( -0.000 -2.817 0.000) 2.817 4.388 ( 0.000 4.171 -0.000) 4.171 4.394 ( -0.000 -0.568 0.000) 0.568 4.536 ( 0.000 5.560 -0.000) 5.560 4.612 ( -0.000 -0.024 0.000) 0.024 4.851 ( -0.000 -2.922 0.000) 2.922 5.708 ( 0.000 2.839 -0.000) 2.839 5.786 ( 0.000 0.710 -0.000) 0.710 6.161 ( -0.000 -0.864 0.000) 0.864 6.170 ( -0.000 -0.380 0.000) 0.380 6.530 ( 0.000 0.907 -0.000) 0.907 6.568 ( 0.000 1.697 -0.000) 1.697 6.674 ( 0.000 0.948 -0.000) 0.948 6.783 ( -0.000 -0.526 0.000) 0.526 7.106 ( 0.000 0.897 -0.000) 0.897 7.307 ( -0.000 -1.046 0.000) 1.046 7.314 ( -0.000 -1.851 0.000) 1.851 7.412 ( 0.000 1.684 -0.000) 1.684 9.426 ( 0.000 0.032 -0.000) 0.032 9.435 ( 0.000 0.348 -0.000) 0.348 9.446 ( -0.000 -0.203 0.000) 0.203 9.457 ( -0.000 -0.157 0.000) 0.157 9.698 ( 0.000 0.191 -0.000) 0.191 9.750 ( 0.000 1.014 -0.000) 1.014 9.803 ( -0.000 -1.069 0.000) 1.069 9.853 ( -0.000 -0.626 0.000) 0.626 11.250 ( 0.000 0.509 -0.000) 0.509 11.331 ( 0.000 0.220 -0.000) 0.220 11.443 ( -0.000 -0.357 0.000) 0.357 11.531 ( -0.000 -0.745 0.000) 0.745 12.906 ( -0.000 -1.187 0.000) 1.187 12.914 ( -0.000 -0.176 0.000) 0.176 12.998 ( 0.000 1.399 -0.000) 1.399 13.053 ( -0.000 -0.402 0.000) 0.402 13.319 ( 0.000 0.157 -0.000) 0.157 13.371 ( 0.000 0.397 -0.000) 0.397 13.428 ( -0.000 -0.730 0.000) 0.730 13.434 ( -0.000 -0.140 0.000) 0.140 13.455 ( 0.000 0.818 -0.000) 0.818 13.467 ( -0.000 -0.514 0.000) 0.514 13.488 ( -0.000 -0.001 0.000) 0.001 13.497 ( 0.000 0.215 -0.000) 0.215 ======================= Grid point 19 (19/42) ======================= q-point: ( 0.10 0.23 0.10) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 8.689 3.043 0.769) 9.239 0.611 ( 6.169 5.619 2.596) 8.739 0.709 ( 1.596 0.027 -0.359) 1.636 0.741 ( -0.922 1.221 -1.206) 1.949 0.770 ( 1.645 0.846 1.611) 2.453 0.890 ( -0.563 2.936 5.735) 6.468 1.033 ( 1.321 -0.268 -5.872) 6.025 1.118 ( -4.472 -0.531 -0.960) 4.605 1.251 ( 1.481 1.612 -1.019) 2.414 1.284 ( 0.833 0.898 -1.547) 1.973 1.531 ( 0.030 -4.004 8.015) 8.959 1.543 ( 2.866 -0.781 2.983) 4.210 1.656 ( 0.810 2.252 -0.907) 2.560 1.703 ( -2.567 -0.308 4.418) 5.119 1.720 ( 0.145 0.235 -0.304) 0.410 1.833 ( -1.557 2.556 2.191) 3.709 1.948 ( -0.335 1.687 -0.122) 1.724 1.988 ( -3.016 0.657 -6.084) 6.823 2.040 ( 1.119 -3.896 1.736) 4.409 2.098 ( 0.540 -1.760 -0.214) 1.853 2.170 ( -0.573 -0.504 1.306) 1.512 2.208 ( 0.182 2.007 1.591) 2.568 2.239 ( 2.153 -0.596 -0.217) 2.244 2.274 ( 0.929 -0.004 1.452) 1.724 2.390 ( 1.429 1.331 -2.687) 3.321 2.410 ( 3.079 0.502 3.130) 4.419 2.471 ( -2.328 0.844 2.394) 3.444 2.605 ( -2.200 0.896 -6.602) 7.016 2.709 ( -1.476 0.307 -5.034) 5.255 2.755 ( -2.810 1.902 -6.273) 7.132 2.797 ( 2.019 0.641 6.484) 6.821 2.929 ( 1.628 1.207 4.523) 4.956 3.020 ( -2.737 -2.838 5.244) 6.561 3.113 ( -1.137 2.498 2.047) 3.424 3.185 ( 5.372 -1.316 -2.556) 6.092 3.334 ( -3.765 -1.754 -5.094) 6.573 3.481 ( -3.604 0.887 -4.906) 6.152 3.512 ( -3.742 2.442 -3.740) 5.827 3.762 ( 2.036 -0.155 -0.053) 2.043 3.856 ( -1.437 -3.201 1.096) 3.676 4.067 ( 5.494 -1.253 1.986) 5.975 4.175 ( 1.261 0.622 -0.334) 1.445 4.325 ( 0.908 -1.807 0.140) 2.027 4.397 ( -0.916 -0.427 1.584) 1.879 4.480 ( -0.397 0.430 3.182) 3.236 4.503 ( 0.807 3.300 -1.253) 3.621 4.600 ( -0.185 -0.691 0.708) 1.007 4.751 ( -1.507 -2.285 -6.712) 7.249 5.806 ( -0.082 1.483 6.906) 7.064 5.896 ( 1.642 0.936 0.656) 2.000 6.051 ( -0.789 -0.868 -3.250) 3.456 6.117 ( -1.149 -0.816 -3.285) 3.575 6.605 ( 0.581 0.666 3.332) 3.447 6.649 ( 0.929 0.972 0.780) 1.554 6.674 ( -0.375 -0.227 2.900) 2.933 6.746 ( 0.174 -0.862 -2.895) 3.026 7.151 ( 0.515 1.007 4.232) 4.380 7.299 ( -1.059 -0.585 -1.475) 1.908 7.334 ( 0.607 -1.546 0.067) 1.662 7.378 ( -0.852 0.092 -3.583) 3.684 9.438 ( 0.137 0.094 0.103) 0.196 9.439 ( 0.151 0.050 -0.167) 0.230 9.446 ( -0.119 -0.148 -0.103) 0.216 9.449 ( -0.290 -0.070 -0.070) 0.306 9.713 ( 0.397 0.236 0.631) 0.783 9.755 ( -0.573 -0.074 -1.216) 1.346 9.778 ( 0.811 0.326 0.930) 1.276 9.832 ( -0.607 -0.551 -0.783) 1.134 11.314 ( 1.180 0.180 3.144) 3.362 11.354 ( -0.282 0.365 2.404) 2.448 11.415 ( 0.063 -0.332 -2.409) 2.433 11.465 ( -1.083 -0.358 -3.423) 3.608 12.890 ( -0.161 0.007 0.306) 0.346 12.915 ( -0.110 -0.490 -0.904) 1.034 13.025 ( 0.496 0.134 0.471) 0.696 13.047 ( -0.229 0.085 -0.097) 0.263 13.356 ( 1.117 0.083 0.937) 1.460 13.388 ( -0.479 0.009 1.674) 1.741 13.409 ( 0.474 -0.365 -1.705) 1.807 13.418 ( -0.750 0.275 -0.871) 1.182 13.434 ( -0.576 1.277 0.001) 1.401 13.444 ( 0.118 0.221 -0.605) 0.655 13.487 ( -0.056 -0.516 0.072) 0.524 13.496 ( -0.459 -0.572 1.249) 1.448 ======================= Grid point 22 (20/42) ======================= q-point: ( 0.28 -0.62 0.12) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -2.067 0.358 -0.259) 2.114 0.659 ( 1.766 0.444 -1.935) 2.657 0.711 ( 0.448 0.398 3.256) 3.311 0.743 ( -0.446 -0.464 4.146) 4.196 0.903 ( -4.943 3.575 -5.352) 8.116 0.932 ( 2.414 2.165 -4.444) 5.501 1.013 ( 4.105 1.073 1.829) 4.620 1.064 ( -2.304 -2.384 3.841) 5.074 1.255 ( 0.612 0.432 -2.238) 2.360 1.326 ( 0.012 0.969 3.067) 3.216 1.437 ( -0.700 -3.139 -5.333) 6.228 1.545 ( -1.211 -2.683 3.965) 4.938 1.671 ( 0.489 1.140 -5.256) 5.401 1.729 ( -0.094 3.030 -1.676) 3.464 1.792 ( -2.417 -1.080 -0.767) 2.756 1.831 ( -0.007 -0.789 -1.877) 2.037 1.922 ( 2.492 0.600 6.667) 7.143 1.962 ( -0.669 -0.893 7.296) 7.381 2.014 ( -0.655 -0.113 -3.001) 3.074 2.086 ( -0.167 -0.420 5.448) 5.467 2.167 ( 0.228 0.557 -2.325) 2.402 2.193 ( 0.917 0.315 -1.284) 1.609 2.246 ( -0.058 -1.742 2.437) 2.996 2.302 ( -0.758 0.456 3.953) 4.051 2.420 ( -0.282 1.559 -6.401) 6.594 2.454 ( -1.067 -1.267 -6.749) 6.949 2.532 ( -1.051 1.193 -0.861) 1.808 2.597 ( 0.584 1.754 7.088) 7.325 2.668 ( 1.166 -0.035 2.243) 2.529 2.744 ( 0.537 0.787 6.444) 6.514 2.830 ( -0.244 -1.442 -11.705) 11.796 2.943 ( 2.066 3.088 -3.390) 5.030 3.002 ( -3.064 -0.902 -5.000) 5.933 3.117 ( 2.974 2.295 5.894) 6.990 3.219 ( -2.128 -3.258 3.514) 5.243 3.301 ( -0.574 -0.364 3.559) 3.624 3.436 ( 1.812 2.119 -4.860) 5.603 3.492 ( 1.692 2.084 -0.731) 2.782 3.758 ( 0.484 -2.796 1.724) 3.320 3.805 ( -1.377 -0.424 4.466) 4.693 4.103 ( 0.060 -0.164 -6.364) 6.366 4.204 ( 0.394 0.085 2.803) 2.831 4.304 ( -0.123 -0.906 -2.840) 2.984 4.375 ( -0.364 -0.511 1.838) 1.942 4.478 ( 0.201 0.794 -9.346) 9.382 4.562 ( -0.057 0.098 0.354) 0.371 4.591 ( -0.206 0.672 2.793) 2.880 4.690 ( 0.540 -1.275 7.049) 7.184 5.826 ( -0.138 0.576 -5.760) 5.790 5.954 ( -1.444 1.304 4.310) 4.729 6.008 ( 0.713 -1.683 -1.936) 2.662 6.094 ( 0.428 -0.083 4.507) 4.528 6.634 ( -0.678 0.747 -2.596) 2.785 6.656 ( 0.430 -0.741 -3.268) 3.379 6.690 ( -0.581 1.415 2.057) 2.564 6.723 ( 0.168 -1.488 2.330) 2.769 7.189 ( -0.597 0.912 -4.459) 4.591 7.278 ( 0.993 0.796 0.235) 1.294 7.303 ( 0.137 -1.739 0.599) 1.844 7.366 ( -0.286 -0.250 3.085) 3.108 9.442 ( -0.028 0.060 -0.036) 0.075 9.442 ( -0.041 0.054 0.008) 0.069 9.443 ( 0.083 -0.058 -0.022) 0.104 9.444 ( 0.029 -0.006 0.047) 0.055 9.722 ( -0.139 0.042 -0.907) 0.919 9.745 ( 0.276 0.092 1.000) 1.041 9.794 ( -0.374 -0.086 -0.818) 0.904 9.814 ( 0.297 -0.126 0.935) 0.989 11.330 ( -0.135 -0.108 -3.087) 3.092 11.366 ( -0.404 0.437 -3.009) 3.068 11.405 ( 0.272 -0.400 2.854) 2.895 11.445 ( 0.344 0.061 3.233) 3.252 12.887 ( 0.022 -0.088 -0.901) 0.906 12.908 ( 0.166 0.010 0.827) 0.843 13.024 ( -0.022 -0.146 -1.289) 1.297 13.054 ( -0.102 0.138 1.243) 1.255 13.368 ( -0.017 -0.116 -1.752) 1.756 13.390 ( -0.232 0.105 -0.892) 0.927 13.406 ( 0.916 0.461 0.888) 1.356 13.415 ( -0.720 -0.394 1.857) 2.030 13.446 ( 0.225 0.819 -0.254) 0.886 13.453 ( 0.158 0.835 0.385) 0.933 13.474 ( 0.283 -0.652 -0.512) 0.876 13.481 ( -0.705 -0.917 0.169) 1.169 ======================= Grid point 23 (21/42) ======================= q-point: ( 0.28 -0.28 0.12) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -7.777 6.922 -0.000) 10.411 0.495 ( -4.899 6.926 -0.000) 8.483 0.660 ( 0.044 0.443 -0.000) 0.445 0.818 ( 0.074 0.878 -0.000) 0.881 0.838 ( 1.107 -1.512 0.000) 1.874 0.888 ( 0.717 11.892 -0.000) 11.914 1.059 ( -1.196 -4.917 -0.000) 5.060 1.187 ( 2.420 0.234 0.000) 2.431 1.281 ( -1.884 0.885 -0.000) 2.081 1.306 ( 1.040 0.062 0.000) 1.042 1.455 ( -4.526 5.416 -0.000) 7.058 1.504 ( 7.111 3.095 0.000) 7.755 1.632 ( 0.289 -1.604 0.000) 1.630 1.770 ( 1.343 0.218 0.000) 1.361 1.800 ( 2.264 1.575 0.000) 2.758 1.871 ( 2.929 0.283 0.000) 2.942 1.946 ( 1.239 -0.963 0.000) 1.570 1.968 ( -4.707 5.606 -0.000) 7.320 2.042 ( -0.661 -4.425 -0.000) 4.474 2.081 ( -0.051 0.572 -0.000) 0.574 2.114 ( -1.075 0.041 -0.000) 1.075 2.121 ( -2.691 1.476 -0.000) 3.069 2.182 ( -3.813 1.834 -0.000) 4.231 2.348 ( 0.792 2.435 0.000) 2.561 2.378 ( 3.813 1.908 0.000) 4.263 2.468 ( -0.227 1.257 -0.000) 1.277 2.574 ( 1.191 -1.024 0.000) 1.571 2.582 ( -1.071 0.348 -0.000) 1.126 2.769 ( 3.844 -3.727 0.000) 5.354 2.789 ( 0.502 0.224 0.000) 0.550 2.859 ( 0.357 -0.081 0.000) 0.366 2.880 ( 1.363 -2.217 0.000) 2.603 3.036 ( -7.348 2.776 -0.000) 7.855 3.066 ( 2.518 -4.876 0.000) 5.488 3.268 ( 0.832 0.393 0.000) 0.920 3.322 ( 1.960 -5.775 0.000) 6.099 3.428 ( -2.696 -5.212 -0.000) 5.868 3.527 ( 5.445 -1.650 0.000) 5.690 3.797 ( -0.367 2.461 -0.000) 2.488 3.915 ( -2.426 -3.595 -0.000) 4.337 3.960 ( 0.376 5.603 -0.000) 5.615 4.116 ( -3.211 -5.019 -0.000) 5.958 4.292 ( 0.260 -2.602 0.000) 2.615 4.365 ( 1.075 -0.803 0.000) 1.342 4.435 ( 2.712 5.335 0.000) 5.985 4.595 ( 0.444 -1.546 0.000) 1.609 4.639 ( -1.199 1.532 -0.000) 1.945 4.786 ( 0.203 -2.778 0.000) 2.785 5.754 ( 0.033 1.414 -0.000) 1.414 5.848 ( -1.794 3.617 -0.000) 4.038 6.128 ( 1.527 -1.134 0.000) 1.902 6.154 ( 0.120 -0.745 0.000) 0.754 6.560 ( -0.567 1.301 -0.000) 1.419 6.619 ( -0.600 2.122 -0.000) 2.205 6.694 ( 0.333 1.760 0.000) 1.791 6.765 ( 0.349 -0.858 0.000) 0.926 7.126 ( -0.046 1.248 -0.000) 1.249 7.276 ( 0.584 -1.440 0.000) 1.554 7.293 ( -1.024 -1.370 -0.000) 1.711 7.443 ( 0.018 0.151 -0.000) 0.152 9.433 ( -0.414 -0.037 -0.000) 0.415 9.441 ( -0.005 -0.259 0.000) 0.259 9.443 ( 0.008 0.368 -0.000) 0.368 9.452 ( 0.131 -0.225 0.000) 0.260 9.705 ( -0.154 0.324 -0.000) 0.359 9.772 ( 0.358 -1.304 0.000) 1.352 9.775 ( -0.065 1.337 -0.000) 1.338 9.834 ( 0.211 -0.890 0.000) 0.915 11.269 ( -0.495 0.767 -0.000) 0.912 11.336 ( 0.185 0.450 0.000) 0.486 11.435 ( -0.137 -0.574 -0.000) 0.590 11.507 ( 0.416 -1.157 0.000) 1.230 12.887 ( 0.032 -0.872 0.000) 0.872 12.907 ( -0.114 -0.394 -0.000) 0.410 13.022 ( 0.364 0.568 0.000) 0.675 13.051 ( -0.548 0.187 -0.000) 0.579 13.328 ( -0.455 0.242 -0.000) 0.516 13.379 ( 0.148 0.547 0.000) 0.567 13.413 ( -0.229 -1.017 -0.000) 1.043 13.437 ( -0.508 -0.202 -0.000) 0.547 13.454 ( 0.051 -0.716 0.000) 0.718 13.468 ( 0.681 1.140 0.000) 1.327 13.472 ( 0.302 -0.845 0.000) 0.897 13.502 ( 1.002 1.463 0.000) 1.773 ======================= Grid point 24 (22/42) ======================= q-point: (-0.53 0.20 0.13) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 5.321 -4.147 -0.475) 6.763 0.669 ( -0.010 1.959 -0.582) 2.044 0.717 ( 1.083 -2.237 3.413) 4.222 0.767 ( -2.056 -0.733 2.501) 3.319 0.793 ( 5.788 -2.547 -8.125) 10.296 0.976 ( -2.263 -5.099 -4.866) 7.403 1.012 ( 2.904 2.302 6.295) 7.304 1.097 ( -3.880 1.521 0.980) 4.282 1.266 ( -0.051 0.065 -0.381) 0.390 1.309 ( 1.403 -1.131 2.525) 3.101 1.465 ( -2.775 2.043 -5.629) 6.600 1.539 ( -0.368 -0.803 2.061) 2.243 1.696 ( -1.186 0.417 -4.599) 4.768 1.710 ( 0.561 -2.819 -4.158) 5.055 1.748 ( 1.308 -2.188 2.827) 3.807 1.838 ( -2.017 0.704 -2.871) 3.579 1.966 ( -1.090 1.147 4.464) 4.736 1.976 ( -0.909 1.621 3.665) 4.109 2.023 ( -1.589 -1.820 -0.396) 2.448 2.074 ( 1.256 0.002 2.393) 2.703 2.158 ( 0.423 0.207 -1.943) 1.999 2.213 ( 0.957 2.224 -2.281) 3.326 2.225 ( 0.570 -0.084 2.762) 2.821 2.296 ( -0.456 -1.703 3.170) 3.627 2.404 ( 1.818 -0.260 -4.615) 4.967 2.428 ( 1.103 -1.919 -2.434) 3.290 2.505 ( -0.201 -1.901 -3.843) 4.292 2.610 ( -0.117 0.175 6.128) 6.131 2.710 ( -1.356 0.502 4.369) 4.602 2.762 ( -0.742 0.994 3.113) 3.351 2.809 ( 0.806 -0.248 -5.077) 5.146 2.957 ( 1.186 0.713 -3.624) 3.879 3.000 ( -3.221 -2.394 -2.869) 4.934 3.107 ( 2.376 2.866 4.580) 5.902 3.200 ( 2.708 -3.187 -0.671) 4.235 3.297 ( -2.300 2.152 4.816) 5.754 3.488 ( -2.673 0.435 -3.035) 4.068 3.529 ( -1.736 1.309 -1.952) 2.922 3.766 ( -0.128 1.270 1.025) 1.637 3.805 ( -1.810 -0.327 5.546) 5.843 4.063 ( 3.990 -0.569 -4.678) 6.174 4.162 ( 3.786 1.467 2.815) 4.941 4.308 ( -0.445 0.290 -3.088) 3.134 4.396 ( -1.746 -0.331 -0.211) 1.789 4.484 ( -0.302 -0.311 -7.239) 7.252 4.557 ( 0.440 -1.496 2.031) 2.561 4.584 ( 0.327 0.405 2.035) 2.101 4.704 ( -0.741 2.197 6.843) 7.225 5.833 ( -0.708 -1.004 -6.463) 6.579 5.927 ( 1.146 -2.445 -0.955) 2.864 6.029 ( -1.242 1.393 2.821) 3.383 6.099 ( -0.148 1.071 4.448) 4.577 6.622 ( 0.486 -1.116 -3.601) 3.801 6.660 ( 0.197 0.248 -2.610) 2.629 6.683 ( -0.055 -1.505 0.940) 1.775 6.725 ( -0.085 1.206 2.866) 3.111 7.176 ( 0.630 -1.418 -3.819) 4.122 7.284 ( 0.965 1.218 3.195) 3.553 7.305 ( -0.868 1.132 -3.403) 3.690 7.380 ( -1.152 -0.186 3.772) 3.949 9.439 ( 0.198 -0.047 -0.041) 0.208 9.442 ( -0.002 -0.150 0.050) 0.158 9.443 ( 0.018 0.129 -0.069) 0.147 9.447 ( -0.193 0.123 0.090) 0.246 9.718 ( 0.192 -0.320 -0.847) 0.926 9.750 ( -0.268 0.436 1.160) 1.268 9.787 ( 0.256 -0.659 -0.809) 1.075 9.820 ( -0.226 0.692 0.829) 1.103 11.319 ( 0.773 -0.318 -3.134) 3.243 11.363 ( -0.039 -0.623 -2.273) 2.357 11.407 ( 0.002 0.521 2.245) 2.305 11.456 ( -0.697 0.595 3.277) 3.402 12.889 ( -0.188 0.135 -0.627) 0.669 12.907 ( 0.245 0.320 0.745) 0.847 13.026 ( -0.195 -0.033 -1.123) 1.141 13.050 ( 0.236 -0.207 0.955) 1.006 13.357 ( 0.763 -0.115 -1.354) 1.559 13.390 ( -0.056 -0.116 -0.862) 0.872 13.401 ( 0.484 0.397 1.158) 1.316 13.423 ( -0.548 -0.185 1.273) 1.399 13.450 ( 0.037 -0.459 0.174) 0.492 13.455 ( -0.338 -0.328 0.171) 0.501 13.479 ( -0.458 0.123 -0.291) 0.556 13.483 ( -0.555 0.388 -0.504) 0.844 ======================= Grid point 25 (23/42) ======================= q-point: ( 0.47 -0.47 0.13) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 0.535 -0.930 0.000) 1.073 0.660 ( -3.257 1.417 -0.000) 3.552 0.667 ( -4.008 1.476 -0.000) 4.271 0.800 ( -0.818 -1.131 -0.000) 1.395 0.869 ( -1.250 1.727 -0.000) 2.132 0.932 ( 4.953 0.995 0.000) 5.052 0.953 ( -2.218 -7.001 -0.000) 7.344 1.158 ( 2.645 3.114 0.000) 4.086 1.258 ( 2.093 -1.860 0.000) 2.800 1.331 ( -2.375 -1.180 -0.000) 2.652 1.447 ( 6.747 5.725 0.000) 8.849 1.548 ( 0.136 1.639 -0.000) 1.645 1.649 ( 0.555 1.018 0.000) 1.160 1.748 ( -2.053 -2.463 -0.000) 3.207 1.779 ( -0.088 2.052 -0.000) 2.053 1.849 ( 2.712 0.087 0.000) 2.713 1.951 ( 0.538 -0.611 0.000) 0.814 2.016 ( 1.494 3.855 0.000) 4.134 2.042 ( 0.098 -1.114 0.000) 1.118 2.133 ( 0.078 0.664 -0.000) 0.669 2.139 ( -2.979 -2.733 -0.000) 4.043 2.212 ( -4.597 5.265 -0.000) 6.989 2.277 ( -1.296 0.794 -0.000) 1.520 2.314 ( 3.769 -2.393 0.000) 4.464 2.386 ( 1.187 3.273 0.000) 3.482 2.485 ( -1.373 1.163 -0.000) 1.799 2.502 ( 2.698 -0.683 0.000) 2.783 2.592 ( 0.219 0.478 0.000) 0.525 2.685 ( 0.344 0.346 0.000) 0.488 2.739 ( 3.781 -2.859 0.000) 4.741 2.818 ( 1.688 -1.906 0.000) 2.546 2.849 ( -0.485 -1.523 -0.000) 1.598 3.016 ( -1.094 -1.409 -0.000) 1.784 3.176 ( -2.158 -5.063 -0.000) 5.504 3.228 ( -1.471 -4.894 -0.000) 5.110 3.267 ( -3.539 4.049 -0.000) 5.377 3.398 ( -3.504 -3.975 -0.000) 5.299 3.411 ( 3.709 2.333 0.000) 4.382 3.830 ( 0.635 1.097 0.000) 1.267 3.905 ( -0.862 0.881 -0.000) 1.233 3.987 ( 1.526 -0.250 0.000) 1.546 4.157 ( -6.122 -2.545 -0.000) 6.630 4.267 ( -0.323 -0.392 -0.000) 0.508 4.339 ( 0.897 0.007 0.000) 0.897 4.455 ( 3.595 3.376 0.000) 4.931 4.559 ( -0.480 -1.121 -0.000) 1.219 4.650 ( 0.189 -0.948 0.000) 0.967 4.761 ( -0.432 -0.098 -0.000) 0.443 5.762 ( 0.416 -0.055 0.000) 0.420 5.954 ( -1.499 3.224 -0.000) 3.555 6.064 ( 2.797 -0.538 0.000) 2.848 6.144 ( -0.513 -0.776 -0.000) 0.930 6.595 ( -0.608 1.024 -0.000) 1.191 6.634 ( 1.501 0.502 0.000) 1.583 6.734 ( 0.758 -0.408 0.000) 0.860 6.738 ( -0.320 1.449 -0.000) 1.484 7.139 ( 0.100 -0.736 0.000) 0.743 7.249 ( 0.216 0.140 0.000) 0.257 7.308 ( -1.892 0.047 -0.000) 1.892 7.425 ( 1.435 -0.007 0.000) 1.435 9.439 ( -0.170 -0.129 -0.000) 0.213 9.439 ( -0.264 0.008 -0.000) 0.264 9.445 ( 0.100 -0.171 0.000) 0.198 9.446 ( 0.218 0.152 0.000) 0.266 9.712 ( -0.013 0.165 -0.000) 0.165 9.750 ( -0.309 -0.840 -0.000) 0.895 9.793 ( 0.468 0.822 0.000) 0.946 9.821 ( -0.259 -0.374 -0.000) 0.455 11.290 ( -0.312 0.529 -0.000) 0.614 11.337 ( 0.545 0.197 0.000) 0.579 11.433 ( -0.545 -0.139 -0.000) 0.563 11.480 ( 0.073 -0.879 0.000) 0.882 12.877 ( 0.068 -0.097 0.000) 0.118 12.905 ( -0.656 -0.589 -0.000) 0.882 13.017 ( 0.624 0.502 0.000) 0.801 13.067 ( -0.322 0.066 -0.000) 0.328 13.342 ( -0.401 0.150 -0.000) 0.428 13.384 ( 0.164 0.293 0.000) 0.336 13.402 ( -0.505 -0.884 -0.000) 1.018 13.437 ( -0.211 -0.873 -0.000) 0.899 13.446 ( -0.570 -0.704 -0.000) 0.906 13.456 ( -0.113 -0.125 -0.000) 0.169 13.468 ( 1.258 0.976 0.000) 1.592 13.507 ( 1.237 1.309 0.000) 1.801 ======================= Grid point 26 (24/42) ======================= q-point: (-0.53 -0.13 0.13) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 0.000 2.696 2.600) 3.745 0.641 ( -0.000 -3.103 -5.106) 5.975 0.655 ( 0.000 2.751 9.913) 10.288 0.743 ( -0.000 -4.808 -3.151) 5.749 0.775 ( 0.000 4.421 0.767) 4.487 0.811 ( -0.000 -6.642 -7.082) 9.710 1.148 ( 0.000 1.234 5.425) 5.564 1.162 ( -0.000 -2.199 -1.350) 2.580 1.250 ( -0.000 -1.452 -5.239) 5.437 1.266 ( -0.000 0.324 -3.380) 3.395 1.533 ( -0.000 -2.148 -5.893) 6.273 1.533 ( 0.000 5.223 2.114) 5.634 1.706 ( 0.000 -2.953 0.251) 2.963 1.807 ( -0.000 0.225 -3.404) 3.411 1.868 ( 0.000 3.148 6.589) 7.303 1.927 ( 0.000 0.223 6.455) 6.459 1.934 ( -0.000 2.604 -1.726) 3.124 2.011 ( 0.000 0.184 5.274) 5.277 2.043 ( -0.000 2.897 -3.087) 4.233 2.081 ( 0.000 1.285 0.374) 1.338 2.132 ( 0.000 1.497 0.415) 1.554 2.168 ( -0.000 0.405 -4.063) 4.083 2.246 ( 0.000 2.115 2.492) 3.268 2.331 ( -0.000 -2.128 -2.998) 3.677 2.370 ( -0.000 -0.374 -4.634) 4.649 2.409 ( -0.000 -0.515 -4.575) 4.603 2.568 ( 0.000 2.371 1.915) 3.048 2.616 ( -0.000 0.550 -5.153) 5.182 2.643 ( 0.000 -4.841 -0.125) 4.843 2.710 ( -0.000 1.788 -2.479) 3.057 2.809 ( 0.000 0.141 5.100) 5.102 2.919 ( -0.000 -1.995 -5.023) 5.405 2.988 ( 0.000 -4.339 5.093) 6.690 3.106 ( 0.000 3.633 3.167) 4.819 3.216 ( -0.000 -7.845 -4.354) 8.972 3.221 ( 0.000 4.624 5.251) 6.996 3.472 ( 0.000 -5.052 6.604) 8.315 3.600 ( 0.000 1.751 2.364) 2.942 3.827 ( 0.000 -2.045 2.840) 3.500 3.881 ( 0.000 0.078 2.013) 2.014 3.931 ( -0.000 -1.229 -4.551) 4.714 3.977 ( -0.000 0.051 -3.027) 3.028 4.320 ( 0.000 -0.204 4.820) 4.824 4.476 ( -0.000 -2.571 -7.741) 8.157 4.481 ( 0.000 3.335 7.337) 8.060 4.540 ( -0.000 -1.300 -4.794) 4.967 4.584 ( 0.000 2.168 3.746) 4.328 4.684 ( -0.000 -1.094 -6.005) 6.103 5.876 ( 0.000 0.805 8.352) 8.391 5.990 ( 0.000 4.695 5.140) 6.962 6.038 ( -0.000 -1.388 -7.344) 7.474 6.054 ( -0.000 -2.461 -6.537) 6.985 6.637 ( 0.000 1.386 4.172) 4.396 6.677 ( 0.000 1.685 0.810) 1.870 6.701 ( -0.000 0.106 -2.595) 2.597 6.714 ( -0.000 -0.399 -3.359) 3.383 7.183 ( 0.000 0.923 3.590) 3.707 7.232 ( -0.000 -0.876 -2.587) 2.731 7.312 ( 0.000 -0.845 3.627) 3.725 7.415 ( -0.000 0.578 -3.290) 3.340 9.434 ( -0.000 -0.347 -0.053) 0.351 9.435 ( 0.000 0.238 0.383) 0.451 9.446 ( -0.000 -0.282 -0.137) 0.313 9.452 ( -0.000 0.418 -0.020) 0.419 9.725 ( 0.000 0.560 1.225) 1.347 9.733 ( -0.000 -1.325 -0.826) 1.561 9.802 ( -0.000 -1.143 -1.024) 1.534 9.811 ( 0.000 1.460 0.533) 1.554 11.317 ( 0.000 1.047 2.887) 3.071 11.362 ( -0.000 -0.076 -1.087) 1.090 11.407 ( 0.000 -0.030 1.216) 1.216 11.451 ( -0.000 -1.209 -2.762) 3.015 12.881 ( 0.000 -0.508 0.921) 1.052 12.900 ( -0.000 -0.018 -0.142) 0.143 13.035 ( -0.000 -0.535 -0.376) 0.654 13.048 ( -0.000 0.991 0.002) 0.991 13.348 ( 0.000 0.461 1.441) 1.513 13.369 ( -0.000 -0.878 -1.342) 1.604 13.401 ( 0.000 0.286 0.860) 0.906 13.422 ( -0.000 0.123 -0.853) 0.862 13.450 ( 0.000 -1.017 1.018) 1.439 13.455 ( 0.000 -0.976 0.051) 0.978 13.500 ( -0.000 0.983 -0.102) 0.988 13.523 ( -0.000 1.169 -1.193) 1.670 ======================= Grid point 27 (25/42) ======================= q-point: (-0.35 0.35 0.15) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 1.774 -3.921 0.000) 4.304 0.690 ( -0.017 -0.057 -0.000) 0.059 0.711 ( 0.811 0.250 0.000) 0.849 0.792 ( 5.812 -1.568 0.000) 6.019 0.797 ( 0.425 -1.471 0.000) 1.531 0.834 ( -0.479 0.028 -0.000) 0.479 1.041 ( -5.966 0.723 -0.000) 6.009 1.156 ( 1.520 -4.017 0.000) 4.295 1.203 ( 0.539 4.076 0.000) 4.112 1.327 ( -0.200 -2.085 0.000) 2.095 1.424 ( 4.636 3.288 0.000) 5.684 1.574 ( -2.487 -1.561 -0.000) 2.936 1.619 ( 3.473 3.590 0.000) 4.995 1.736 ( 2.317 -2.067 0.000) 3.105 1.813 ( 3.029 2.639 0.000) 4.018 1.839 ( 0.375 -3.957 0.000) 3.974 1.887 ( 0.400 2.527 0.000) 2.558 2.023 ( -1.803 -1.848 -0.000) 2.582 2.065 ( 0.139 1.975 -0.000) 1.980 2.116 ( 1.408 -1.001 0.000) 1.728 2.139 ( -1.561 -1.849 -0.000) 2.420 2.163 ( 3.637 -1.575 0.000) 3.964 2.294 ( 0.845 -0.407 0.000) 0.938 2.301 ( 1.524 -0.316 0.000) 1.556 2.392 ( 3.420 2.404 0.000) 4.180 2.485 ( 3.188 -1.641 0.000) 3.586 2.548 ( -3.627 3.748 -0.000) 5.216 2.609 ( -0.777 1.534 -0.000) 1.719 2.660 ( -2.836 -2.044 -0.000) 3.496 2.722 ( -0.889 2.470 -0.000) 2.625 2.776 ( -1.948 -1.829 -0.000) 2.672 2.823 ( -1.093 -2.554 -0.000) 2.779 2.913 ( 1.017 -4.906 0.000) 5.010 3.081 ( 1.462 -4.863 0.000) 5.078 3.235 ( -3.081 -1.614 -0.000) 3.478 3.400 ( -2.952 2.991 -0.000) 4.202 3.457 ( -4.665 0.345 -0.000) 4.678 3.464 ( -0.870 4.166 -0.000) 4.256 3.811 ( 2.305 -0.036 0.000) 2.305 3.916 ( 2.416 -2.783 0.000) 3.686 3.990 ( -2.193 3.994 -0.000) 4.557 4.213 ( -2.927 -2.097 -0.000) 3.601 4.281 ( -1.014 0.267 -0.000) 1.049 4.333 ( -0.706 0.223 -0.000) 0.740 4.440 ( 3.732 3.762 0.000) 5.299 4.578 ( -1.173 0.473 -0.000) 1.265 4.600 ( 0.755 -3.505 0.000) 3.585 4.792 ( -1.395 1.227 -0.000) 1.858 5.737 ( 0.968 -0.988 0.000) 1.383 5.962 ( 3.700 0.244 0.000) 3.709 6.061 ( -1.497 1.387 -0.000) 2.041 6.144 ( -0.794 -0.522 -0.000) 0.951 6.597 ( 2.094 -0.113 0.000) 2.097 6.619 ( -0.398 0.245 -0.000) 0.467 6.684 ( 1.770 -1.261 0.000) 2.174 6.777 ( -0.139 1.225 -0.000) 1.233 7.102 ( 0.420 -1.548 0.000) 1.604 7.267 ( -0.710 0.754 -0.000) 1.036 7.366 ( -1.438 1.564 -0.000) 2.125 7.402 ( 0.138 -0.180 0.000) 0.226 9.441 ( -0.047 -0.009 -0.000) 0.048 9.441 ( 0.267 -0.061 0.000) 0.274 9.444 ( -0.296 -0.047 -0.000) 0.299 9.445 ( -0.211 0.091 -0.000) 0.230 9.711 ( 0.230 -0.038 0.000) 0.234 9.753 ( -0.864 -0.194 -0.000) 0.885 9.786 ( 1.045 0.108 0.000) 1.051 9.830 ( -0.687 0.237 -0.000) 0.727 11.297 ( 0.713 0.362 0.000) 0.800 11.320 ( 0.291 -0.555 0.000) 0.626 11.446 ( -0.100 0.296 -0.000) 0.313 11.482 ( -1.292 -0.108 -0.000) 1.296 12.879 ( -0.103 0.166 -0.000) 0.196 12.913 ( -1.002 -0.216 -0.000) 1.025 13.021 ( 0.295 0.914 0.000) 0.960 13.060 ( 0.411 -0.646 0.000) 0.766 13.350 ( -0.153 0.180 -0.000) 0.237 13.376 ( 0.919 -0.204 0.000) 0.942 13.402 ( -0.929 -0.502 -0.000) 1.056 13.422 ( -0.258 -1.052 -0.000) 1.083 13.447 ( -0.609 -0.306 -0.000) 0.681 13.460 ( 0.867 0.533 0.000) 1.018 13.466 ( -0.397 0.227 -0.000) 0.457 13.501 ( 1.202 0.722 0.000) 1.402 ======================= Grid point 28 (26/42) ======================= q-point: (-0.35 -0.32 0.15) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 0.450 -3.031 -8.693) 9.217 0.576 ( -3.522 -6.796 -5.402) 9.369 0.675 ( 0.045 0.154 4.076) 4.080 0.706 ( -1.272 -1.689 0.309) 2.137 0.736 ( -3.026 -3.877 0.759) 4.977 0.869 ( -1.318 3.165 3.957) 5.235 1.085 ( 3.167 -1.253 0.815) 3.502 1.172 ( -1.245 0.780 -3.471) 3.769 1.216 ( -0.566 -1.639 -2.980) 3.448 1.254 ( 0.638 -1.701 -3.668) 4.093 1.527 ( -1.609 0.399 -6.197) 6.415 1.603 ( 0.366 -0.028 -1.964) 1.998 1.656 ( -0.758 0.275 0.819) 1.149 1.786 ( 2.480 2.813 0.211) 3.757 1.892 ( 0.720 -1.389 3.889) 4.192 1.902 ( 1.481 0.609 3.859) 4.178 1.953 ( 3.591 -2.068 4.292) 5.966 2.027 ( -0.771 2.032 -0.125) 2.177 2.079 ( 2.422 3.774 -3.435) 5.648 2.118 ( 1.724 -0.226 -10.471) 10.614 2.148 ( 2.093 4.839 -2.794) 5.966 2.160 ( -0.952 -0.463 0.745) 1.294 2.258 ( 0.863 -1.051 -0.951) 1.660 2.311 ( -2.611 -0.971 -1.989) 3.423 2.374 ( -0.598 1.101 -1.982) 2.345 2.443 ( -2.294 -1.437 -2.762) 3.867 2.514 ( 0.821 -2.558 1.780) 3.222 2.626 ( 0.637 0.902 2.486) 2.720 2.653 ( -2.595 -0.483 -9.642) 9.996 2.714 ( 4.603 -0.008 1.659) 4.892 2.807 ( -0.987 0.292 5.948) 6.037 2.900 ( -0.880 -1.208 -1.745) 2.298 2.956 ( -0.873 1.112 4.673) 4.882 3.115 ( -2.274 -4.021 -1.584) 4.883 3.177 ( -1.391 1.281 1.147) 2.211 3.291 ( -1.334 0.194 7.596) 7.715 3.394 ( 0.744 -2.036 7.295) 7.610 3.491 ( 7.816 -2.662 3.763) 9.074 3.789 ( -1.056 1.436 -3.935) 4.320 3.920 ( 0.939 0.961 0.168) 1.354 3.958 ( -4.357 -2.071 -2.252) 5.324 4.030 ( -5.407 0.866 4.926) 7.366 4.314 ( -0.317 -0.406 4.035) 4.068 4.425 ( -0.161 -2.055 -5.148) 5.546 4.488 ( 2.090 0.187 -0.920) 2.291 4.570 ( -1.091 1.814 4.198) 4.702 4.599 ( 1.188 0.320 1.668) 2.073 4.682 ( -0.631 0.340 -5.976) 6.019 5.865 ( 1.703 -0.085 6.727) 6.940 6.002 ( 1.090 -1.035 -8.501) 8.632 6.035 ( -1.509 -0.726 -4.857) 5.138 6.058 ( 0.695 2.644 3.724) 4.620 6.658 ( 0.109 0.670 3.340) 3.408 6.679 ( 1.454 0.472 -1.095) 1.881 6.694 ( 0.215 -0.508 -2.965) 3.016 6.734 ( -0.821 1.036 -2.583) 2.902 7.196 ( 0.109 0.066 5.536) 5.538 7.224 ( -0.401 -0.443 -2.770) 2.834 7.303 ( -0.288 0.112 1.898) 1.923 7.414 ( 0.675 0.222 -2.782) 2.872 9.431 ( -0.220 -0.165 0.003) 0.275 9.440 ( -0.079 0.099 0.375) 0.395 9.442 ( 0.032 -0.151 -0.136) 0.206 9.455 ( 0.299 0.206 -0.030) 0.364 9.717 ( -0.448 -0.749 -0.448) 0.982 9.731 ( 0.151 0.229 1.274) 1.303 9.789 ( -0.461 -0.542 -1.145) 1.349 9.828 ( 0.508 0.818 0.535) 1.101 11.333 ( 0.149 0.580 2.476) 2.548 11.373 ( -1.110 0.273 -2.120) 2.408 11.398 ( 0.814 -0.172 2.490) 2.626 11.431 ( -0.040 -0.777 -2.210) 2.343 12.877 ( -0.440 -0.277 0.898) 1.037 12.900 ( 0.107 0.065 0.556) 0.570 13.026 ( -0.030 -0.295 -0.635) 0.700 13.063 ( 0.165 0.567 -0.282) 0.654 13.356 ( -0.246 -0.110 0.630) 0.685 13.362 ( -0.552 -0.187 0.009) 0.583 13.405 ( 0.083 0.155 0.665) 0.688 13.423 ( 0.068 -0.221 -0.320) 0.395 13.432 ( 0.044 -0.748 0.604) 0.963 13.440 ( -0.163 -0.301 -0.265) 0.433 13.508 ( 1.039 0.750 -0.415) 1.347 13.535 ( 0.625 0.730 -1.114) 1.471 ======================= Grid point 30 (27/42) ======================= q-point: (-0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -3.785 0.000 -7.974) 8.827 0.601 ( -4.801 0.000 0.338) 4.813 0.679 ( -1.294 0.000 -1.306) 1.839 0.715 ( -0.597 0.000 0.803) 1.001 0.772 ( -3.581 0.000 -0.461) 3.611 0.911 ( 0.513 0.000 4.122) 4.154 0.986 ( 4.053 -0.000 -1.981) 4.511 1.157 ( 4.732 -0.000 -3.034) 5.621 1.231 ( -1.761 0.000 -2.549) 3.098 1.252 ( -3.062 0.000 0.620) 3.124 1.557 ( 0.040 0.000 2.798) 2.799 1.620 ( -3.672 0.000 -4.112) 5.513 1.719 ( -0.173 0.000 1.704) 1.713 1.754 ( 3.657 -0.000 1.443) 3.931 1.838 ( -0.286 -0.000 -1.872) 1.894 1.858 ( 3.230 -0.000 3.161) 4.520 1.901 ( 8.291 -0.000 -11.037) 13.804 1.907 ( 0.180 0.000 1.286) 1.298 2.117 ( 0.275 -0.000 -1.943) 1.963 2.139 ( 0.560 -0.000 0.424) 0.702 2.149 ( -2.265 0.000 5.995) 6.409 2.204 ( 0.826 -0.000 -1.382) 1.611 2.209 ( 0.052 -0.000 -4.381) 4.382 2.361 ( -0.207 -0.000 -3.560) 3.566 2.389 ( 0.776 0.000 3.341) 3.430 2.418 ( -2.786 0.000 -6.016) 6.629 2.517 ( 0.464 -0.000 -0.957) 1.064 2.566 ( 6.751 -0.000 -0.266) 6.756 2.625 ( -0.764 0.000 1.082) 1.324 2.687 ( -1.131 -0.000 -8.707) 8.780 2.850 ( -2.466 0.000 8.347) 8.704 2.938 ( -3.815 0.000 4.524) 5.918 2.990 ( -0.473 0.000 -0.658) 0.810 3.056 ( 6.473 -0.000 11.921) 13.565 3.258 ( -7.920 0.000 -2.656) 8.354 3.297 ( 0.280 0.000 10.123) 10.127 3.356 ( 2.724 -0.000 -7.551) 8.027 3.361 ( 0.774 -0.000 -2.568) 2.682 3.849 ( -1.318 -0.000 -4.171) 4.374 3.887 ( 3.122 -0.000 1.424) 3.431 4.026 ( -5.142 0.000 2.721) 5.817 4.160 ( -5.036 0.000 5.406) 7.388 4.323 ( -0.850 0.000 3.563) 3.663 4.417 ( -0.574 -0.000 -5.739) 5.768 4.450 ( 1.616 -0.000 1.294) 2.070 4.556 ( 2.542 -0.000 -1.470) 2.936 4.602 ( -0.205 0.000 5.512) 5.515 4.708 ( -1.240 -0.000 -5.671) 5.805 5.825 ( 1.710 0.000 5.244) 5.516 5.964 ( 1.752 -0.000 -7.516) 7.718 6.063 ( 0.908 -0.000 2.285) 2.459 6.066 ( -1.786 0.000 -3.358) 3.803 6.648 ( 1.815 -0.000 -0.160) 1.822 6.656 ( 0.299 -0.000 0.474) 0.561 6.688 ( 0.256 -0.000 0.617) 0.669 6.757 ( -0.343 -0.000 -2.763) 2.784 7.180 ( 1.116 0.000 6.610) 6.704 7.235 ( -1.250 0.000 -3.108) 3.350 7.325 ( -1.168 0.000 0.507) 1.273 7.399 ( 1.082 -0.000 -2.182) 2.436 9.436 ( -0.314 0.000 0.042) 0.317 9.440 ( -0.007 -0.000 -0.101) 0.102 9.442 ( -0.087 0.000 0.217) 0.233 9.449 ( 0.417 -0.000 0.031) 0.418 9.724 ( -0.832 0.000 -0.570) 1.008 9.728 ( 0.348 0.000 1.090) 1.144 9.800 ( -0.954 0.000 -1.147) 1.492 9.820 ( 1.026 -0.000 0.698) 1.241 11.337 ( -0.101 0.000 2.185) 2.187 11.372 ( 1.399 -0.000 2.711) 3.051 11.407 ( -1.665 0.000 -2.739) 3.205 11.423 ( 0.074 -0.000 -1.702) 1.704 12.889 ( -0.875 0.000 0.302) 0.926 12.896 ( 0.281 0.000 1.010) 1.048 13.028 ( -0.298 0.000 -0.441) 0.532 13.059 ( 0.634 -0.000 -0.477) 0.793 13.363 ( -0.589 0.000 1.034) 1.190 13.374 ( -0.863 0.000 0.116) 0.870 13.402 ( 0.508 -0.000 0.664) 0.836 13.416 ( 0.339 -0.000 0.030) 0.340 13.425 ( -0.435 0.000 -0.277) 0.516 13.441 ( 0.289 -0.000 -1.021) 1.061 13.493 ( 0.719 -0.000 0.051) 0.721 13.525 ( 1.034 -0.000 -0.786) 1.298 ======================= Grid point 31 (28/42) ======================= q-point: (-0.17 -0.17 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.192 ( -0.000 -0.000 -9.928) 9.928 0.270 ( -0.000 -0.000 -12.854) 12.854 0.608 ( -0.000 -0.000 -22.278) 22.278 0.647 ( -0.000 -0.000 -0.106) 0.106 0.776 ( -0.000 -0.000 -4.142) 4.142 0.823 ( 0.000 0.000 5.061) 5.061 1.036 ( 0.000 0.000 6.872) 6.872 1.184 ( 0.000 0.000 2.231) 2.231 1.214 ( 0.000 0.000 0.584) 0.584 1.235 ( 0.000 0.000 3.641) 3.641 1.312 ( -0.000 -0.000 -5.249) 5.249 1.654 ( 0.000 0.000 0.028) 0.028 1.665 ( 0.000 0.000 2.652) 2.652 1.775 ( 0.000 0.000 2.288) 2.288 1.776 ( -0.000 -0.000 -17.584) 17.584 1.959 ( -0.000 -0.000 -7.218) 7.218 1.976 ( -0.000 -0.000 -4.405) 4.405 2.001 ( 0.000 0.000 3.966) 3.966 2.032 ( -0.000 -0.000 -3.853) 3.853 2.093 ( 0.000 0.000 5.220) 5.220 2.113 ( -0.000 -0.000 -2.447) 2.447 2.157 ( 0.000 0.000 0.983) 0.983 2.253 ( -0.000 -0.000 -5.295) 5.295 2.267 ( 0.000 0.000 5.375) 5.375 2.290 ( -0.000 -0.000 -8.268) 8.268 2.336 ( -0.000 -0.000 -1.139) 1.139 2.467 ( 0.000 0.000 1.210) 1.210 2.694 ( 0.000 0.000 7.520) 7.520 2.744 ( -0.000 -0.000 -7.252) 7.252 2.760 ( 0.000 0.000 6.234) 6.234 2.867 ( -0.000 -0.000 -2.026) 2.026 2.870 ( 0.000 0.000 7.578) 7.578 2.889 ( -0.000 -0.000 -1.760) 1.760 3.161 ( 0.000 0.000 3.003) 3.003 3.198 ( 0.000 0.000 1.772) 1.772 3.462 ( 0.000 0.000 9.635) 9.635 3.580 ( 0.000 0.000 4.139) 4.139 3.594 ( -0.000 -0.000 -4.734) 4.734 3.730 ( -0.000 -0.000 -2.664) 2.664 3.765 ( -0.000 -0.000 -1.625) 1.625 3.995 ( -0.000 -0.000 -0.347) 0.347 4.170 ( 0.000 0.000 12.471) 12.471 4.264 ( -0.000 -0.000 -3.998) 3.998 4.392 ( 0.000 0.000 4.339) 4.339 4.424 ( -0.000 -0.000 -2.441) 2.441 4.519 ( -0.000 -0.000 -6.743) 6.743 4.610 ( 0.000 0.000 0.014) 0.014 4.818 ( 0.000 0.000 7.070) 7.070 5.780 ( -0.000 -0.000 -8.738) 8.738 5.849 ( -0.000 -0.000 -6.178) 6.178 6.077 ( 0.000 0.000 7.736) 7.736 6.212 ( 0.000 0.000 4.821) 4.821 6.583 ( -0.000 -0.000 -4.821) 4.821 6.618 ( -0.000 -0.000 -5.102) 5.102 6.683 ( -0.000 -0.000 -1.564) 1.564 6.751 ( 0.000 0.000 3.196) 3.196 7.140 ( -0.000 -0.000 -3.490) 3.490 7.326 ( 0.000 0.000 1.110) 1.110 7.333 ( 0.000 0.000 4.916) 4.916 7.355 ( -0.000 -0.000 -3.032) 3.032 9.426 ( -0.000 -0.000 -0.036) 0.036 9.435 ( -0.000 -0.000 -0.265) 0.265 9.453 ( 0.000 0.000 0.493) 0.493 9.460 ( -0.000 -0.000 -0.028) 0.028 9.698 ( -0.000 -0.000 -0.203) 0.203 9.752 ( -0.000 -0.000 -1.034) 1.034 9.768 ( 0.000 0.000 1.378) 1.378 9.853 ( 0.000 0.000 0.449) 0.449 11.283 ( -0.000 -0.000 -3.165) 3.165 11.360 ( -0.000 -0.000 -2.537) 2.537 11.423 ( 0.000 0.000 3.334) 3.334 11.494 ( 0.000 0.000 3.635) 3.635 12.896 ( 0.000 0.000 1.129) 1.129 12.916 ( 0.000 0.000 0.460) 0.460 12.995 ( -0.000 -0.000 -1.148) 1.148 13.065 ( -0.000 -0.000 -0.510) 0.510 13.327 ( -0.000 -0.000 -0.817) 0.817 13.404 ( 0.000 0.000 2.363) 2.363 13.422 ( 0.000 0.000 0.200) 0.200 13.425 ( 0.000 0.000 0.758) 0.758 13.436 ( 0.000 0.000 0.138) 0.138 13.438 ( 0.000 0.000 0.579) 0.579 13.512 ( -0.000 -0.000 -2.048) 2.048 13.513 ( -0.000 -0.000 -0.873) 0.873 ======================= Grid point 32 (29/42) ======================= q-point: (-0.17 0.17 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 7.297 -0.000 0.000) 7.297 0.527 ( 11.962 -0.000 0.000) 11.962 0.673 ( 10.324 -0.000 0.000) 10.324 0.688 ( 1.198 -0.000 0.000) 1.198 0.787 ( -2.501 0.000 -0.000) 2.501 0.824 ( 2.749 -0.000 0.000) 2.749 1.096 ( -1.270 0.000 -0.000) 1.270 1.206 ( -8.187 0.000 -0.000) 8.187 1.254 ( -0.201 0.000 -0.000) 0.201 1.255 ( 2.853 -0.000 0.000) 2.853 1.391 ( 0.755 -0.000 0.000) 0.755 1.534 ( 11.293 -0.000 0.000) 11.293 1.657 ( -6.548 0.000 -0.000) 6.548 1.685 ( 0.971 -0.000 0.000) 0.971 1.715 ( -1.790 0.000 -0.000) 1.790 1.754 ( 3.446 -0.000 0.000) 3.446 1.966 ( 4.447 -0.000 0.000) 4.447 2.035 ( -5.355 0.000 -0.000) 5.355 2.060 ( -1.965 0.000 -0.000) 1.965 2.091 ( 0.585 -0.000 0.000) 0.585 2.141 ( 1.998 -0.000 0.000) 1.998 2.183 ( -3.717 0.000 -0.000) 3.717 2.230 ( 3.799 -0.000 0.000) 3.799 2.231 ( 3.078 -0.000 0.000) 3.078 2.319 ( 4.639 -0.000 0.000) 4.639 2.431 ( 1.959 -0.000 0.000) 1.959 2.612 ( 0.924 -0.000 0.000) 0.924 2.623 ( -0.089 0.000 -0.000) 0.089 2.692 ( -3.660 0.000 -0.000) 3.660 2.787 ( 0.254 -0.000 0.000) 0.254 2.862 ( -6.855 0.000 -0.000) 6.855 2.876 ( -1.511 0.000 -0.000) 1.511 2.888 ( -7.950 0.000 -0.000) 7.950 2.967 ( 3.910 -0.000 0.000) 3.910 3.258 ( -0.937 0.000 -0.000) 0.937 3.508 ( -0.458 0.000 -0.000) 0.458 3.525 ( -3.908 0.000 -0.000) 3.908 3.536 ( -2.075 0.000 -0.000) 2.075 3.742 ( 3.308 -0.000 0.000) 3.308 3.822 ( 3.118 -0.000 0.000) 3.118 4.103 ( -3.980 0.000 -0.000) 3.980 4.168 ( 4.542 -0.000 0.000) 4.542 4.319 ( -2.359 0.000 -0.000) 2.359 4.364 ( -1.383 0.000 -0.000) 1.383 4.465 ( 3.565 -0.000 0.000) 3.565 4.505 ( -0.869 0.000 -0.000) 0.869 4.601 ( -0.610 0.000 -0.000) 0.610 4.842 ( -1.746 0.000 -0.000) 1.746 5.701 ( 1.103 -0.000 0.000) 1.103 5.882 ( 4.215 -0.000 0.000) 4.215 6.113 ( -2.229 0.000 -0.000) 2.229 6.157 ( -0.767 0.000 -0.000) 0.767 6.559 ( 1.396 -0.000 0.000) 1.396 6.609 ( 1.924 -0.000 0.000) 1.924 6.647 ( -0.171 0.000 -0.000) 0.171 6.789 ( 0.044 -0.000 0.000) 0.044 7.085 ( -0.211 0.000 -0.000) 0.211 7.294 ( -0.968 0.000 -0.000) 0.968 7.369 ( 1.314 -0.000 0.000) 1.314 7.448 ( -3.022 0.000 -0.000) 3.022 9.435 ( 0.195 -0.000 0.000) 0.195 9.443 ( -0.150 0.000 -0.000) 0.150 9.451 ( -0.346 0.000 -0.000) 0.346 9.451 ( -0.249 0.000 -0.000) 0.249 9.704 ( 0.317 -0.000 0.000) 0.317 9.763 ( 1.083 -0.000 0.000) 1.083 9.769 ( -0.749 0.000 -0.000) 0.749 9.848 ( -0.594 0.000 -0.000) 0.594 11.274 ( 1.330 -0.000 0.000) 1.330 11.320 ( -0.407 0.000 -0.000) 0.407 11.448 ( 0.053 -0.000 0.000) 0.053 11.511 ( -1.298 0.000 -0.000) 1.298 12.886 ( -0.514 0.000 -0.000) 0.514 12.935 ( -0.944 0.000 -0.000) 0.944 13.024 ( 1.420 -0.000 0.000) 1.420 13.042 ( -0.468 0.000 -0.000) 0.468 13.346 ( 1.316 -0.000 0.000) 1.316 13.359 ( -0.350 0.000 -0.000) 0.350 13.414 ( -0.283 0.000 -0.000) 0.283 13.417 ( -0.877 0.000 -0.000) 0.877 13.451 ( 0.157 -0.000 0.000) 0.157 13.453 ( 0.387 -0.000 0.000) 0.387 13.474 ( -0.120 0.000 -0.000) 0.120 13.492 ( 0.225 -0.000 0.000) 0.225 ======================= Grid point 36 (30/42) ======================= q-point: ( 0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 0.000 9.065 -0.000) 9.065 0.443 ( 0.000 8.537 -0.000) 8.537 0.659 ( 0.000 0.987 -0.000) 0.987 0.820 ( 0.000 1.117 -0.000) 1.117 0.848 ( -0.000 -2.316 0.000) 2.316 0.896 ( 0.000 15.350 -0.000) 15.350 1.045 ( -0.000 -5.564 0.000) 5.564 1.209 ( -0.000 -1.375 0.000) 1.375 1.281 ( 0.000 2.952 -0.000) 2.952 1.316 ( 0.000 0.483 -0.000) 0.483 1.384 ( 0.000 6.373 -0.000) 6.373 1.587 ( 0.000 3.147 -0.000) 3.147 1.640 ( -0.000 -0.634 0.000) 0.634 1.791 ( -0.000 -2.212 0.000) 2.212 1.859 ( 0.000 1.658 -0.000) 1.658 1.872 ( -0.000 -1.369 0.000) 1.369 1.908 ( 0.000 8.131 -0.000) 8.131 1.962 ( -0.000 -3.900 0.000) 3.900 2.028 ( -0.000 -4.520 0.000) 4.520 2.085 ( 0.000 1.367 -0.000) 1.367 2.098 ( -0.000 -0.769 0.000) 0.769 2.112 ( 0.000 5.910 -0.000) 5.910 2.125 ( 0.000 0.551 -0.000) 0.551 2.354 ( 0.000 2.720 -0.000) 2.720 2.430 ( -0.000 -0.291 0.000) 0.291 2.462 ( 0.000 2.161 -0.000) 2.161 2.564 ( 0.000 1.969 -0.000) 1.969 2.586 ( -0.000 -0.617 0.000) 0.617 2.790 ( 0.000 0.456 -0.000) 0.456 2.838 ( -0.000 -2.336 0.000) 2.336 2.861 ( -0.000 -3.031 0.000) 3.031 2.903 ( -0.000 -4.365 0.000) 4.365 2.928 ( 0.000 3.106 -0.000) 3.106 3.077 ( -0.000 -7.491 0.000) 7.491 3.293 ( -0.000 -0.632 0.000) 0.632 3.365 ( -0.000 -4.205 0.000) 4.205 3.377 ( -0.000 -7.321 0.000) 7.321 3.596 ( -0.000 -0.734 0.000) 0.734 3.793 ( 0.000 2.862 -0.000) 2.862 3.873 ( -0.000 -2.660 0.000) 2.660 3.964 ( 0.000 6.217 -0.000) 6.217 4.087 ( -0.000 -6.392 0.000) 6.392 4.295 ( -0.000 -3.062 0.000) 3.062 4.377 ( -0.000 -0.956 0.000) 0.956 4.475 ( 0.000 4.671 -0.000) 4.671 4.600 ( -0.000 -1.700 0.000) 1.700 4.615 ( 0.000 2.634 -0.000) 2.634 4.788 ( -0.000 -3.114 0.000) 3.114 5.754 ( 0.000 1.350 -0.000) 1.350 5.831 ( 0.000 4.428 -0.000) 4.428 6.140 ( -0.000 -1.320 0.000) 1.320 6.159 ( -0.000 -0.748 0.000) 0.748 6.554 ( 0.000 1.518 -0.000) 1.518 6.612 ( 0.000 2.809 -0.000) 2.809 6.698 ( 0.000 1.525 -0.000) 1.525 6.770 ( -0.000 -0.805 0.000) 0.805 7.125 ( 0.000 1.015 -0.000) 1.015 7.282 ( -0.000 -1.435 0.000) 1.435 7.283 ( -0.000 -1.263 0.000) 1.263 7.439 ( 0.000 1.118 -0.000) 1.118 9.427 ( 0.000 0.139 -0.000) 0.139 9.441 ( -0.000 -0.322 0.000) 0.322 9.443 ( 0.000 0.479 -0.000) 0.479 9.453 ( -0.000 -0.251 0.000) 0.251 9.703 ( 0.000 0.386 -0.000) 0.386 9.775 ( 0.000 1.551 -0.000) 1.551 9.776 ( -0.000 -1.714 0.000) 1.714 9.837 ( -0.000 -1.041 0.000) 1.041 11.263 ( 0.000 0.904 -0.000) 0.904 11.337 ( 0.000 0.417 -0.000) 0.417 11.434 ( -0.000 -0.636 0.000) 0.636 11.511 ( -0.000 -1.284 0.000) 1.284 12.885 ( -0.000 -0.978 0.000) 0.978 12.909 ( -0.000 -0.416 0.000) 0.416 13.025 ( 0.000 1.326 -0.000) 1.326 13.045 ( -0.000 -0.345 0.000) 0.345 13.324 ( 0.000 0.335 -0.000) 0.335 13.381 ( 0.000 0.562 -0.000) 0.562 13.410 ( -0.000 -1.143 0.000) 1.143 13.431 ( -0.000 -0.132 0.000) 0.132 13.454 ( -0.000 -0.873 0.000) 0.873 13.475 ( -0.000 -1.026 0.000) 1.026 13.475 ( 0.000 1.303 -0.000) 1.303 13.514 ( 0.000 1.233 -0.000) 1.233 ======================= Grid point 41 (31/42) ======================= q-point: ( 0.38 -0.38 0.22) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -4.754 4.485 -0.000) 6.536 0.597 ( -2.706 3.828 -0.000) 4.688 0.659 ( 0.895 -0.606 0.000) 1.081 0.788 ( -0.440 -3.663 0.000) 3.689 0.843 ( -0.769 2.053 -0.000) 2.192 0.913 ( -1.940 -10.332 -0.000) 10.512 1.015 ( 3.301 1.838 0.000) 3.778 1.192 ( -0.409 -0.105 -0.000) 0.422 1.301 ( 1.853 -0.574 0.000) 1.940 1.308 ( 1.463 1.971 0.000) 2.455 1.555 ( -2.804 4.972 -0.000) 5.708 1.592 ( 6.566 6.017 0.000) 8.906 1.610 ( 0.722 -0.330 0.000) 0.793 1.770 ( -0.203 0.286 -0.000) 0.351 1.780 ( 3.218 -2.486 0.000) 4.066 1.894 ( 0.855 -0.922 0.000) 1.257 1.943 ( -0.971 -1.787 -0.000) 2.034 1.995 ( -2.858 1.969 -0.000) 3.471 2.056 ( 0.737 2.240 0.000) 2.358 2.121 ( -2.585 4.244 -0.000) 4.969 2.128 ( 1.705 1.615 0.000) 2.349 2.131 ( -1.528 1.697 -0.000) 2.284 2.252 ( -1.224 4.053 -0.000) 4.234 2.374 ( 2.235 0.112 0.000) 2.237 2.394 ( 0.389 0.438 0.000) 0.586 2.483 ( 0.048 0.569 -0.000) 0.571 2.553 ( 1.533 -1.909 0.000) 2.448 2.594 ( 0.175 0.754 0.000) 0.774 2.710 ( 2.535 -1.413 0.000) 2.902 2.787 ( 1.177 -0.168 0.000) 1.189 2.832 ( -1.485 -2.855 -0.000) 3.218 2.857 ( 1.531 -1.356 0.000) 2.045 2.977 ( -2.357 -3.372 -0.000) 4.114 3.091 ( -5.052 2.608 -0.000) 5.686 3.230 ( 1.443 -4.311 0.000) 4.546 3.233 ( -0.098 -3.200 0.000) 3.201 3.325 ( -3.455 -5.666 -0.000) 6.636 3.505 ( 5.224 -0.695 0.000) 5.270 3.840 ( 0.375 2.142 0.000) 2.175 3.875 ( -2.575 -0.496 -0.000) 2.622 4.010 ( 0.655 -0.738 0.000) 0.987 4.042 ( -4.389 -2.928 -0.000) 5.276 4.265 ( 0.099 -0.140 0.000) 0.171 4.361 ( 1.067 0.518 0.000) 1.186 4.519 ( 2.768 3.577 0.000) 4.523 4.549 ( -0.541 -3.027 -0.000) 3.075 4.647 ( -0.606 -0.587 -0.000) 0.844 4.754 ( -0.228 -0.570 -0.000) 0.614 5.768 ( 0.185 0.365 0.000) 0.410 5.933 ( -0.581 4.723 -0.000) 4.758 6.107 ( 1.172 -0.936 0.000) 1.500 6.138 ( 0.109 -0.962 0.000) 0.968 6.587 ( -0.249 1.451 -0.000) 1.472 6.659 ( 0.855 1.926 0.000) 2.107 6.730 ( -0.263 1.893 -0.000) 1.911 6.749 ( 0.522 -0.794 0.000) 0.951 7.138 ( -0.181 -0.219 -0.000) 0.284 7.256 ( 0.417 -0.461 0.000) 0.622 7.279 ( -0.962 -0.185 -0.000) 0.980 7.447 ( 0.664 0.125 0.000) 0.676 9.433 ( -0.272 0.084 -0.000) 0.285 9.436 ( -0.110 -0.261 -0.000) 0.283 9.447 ( 0.087 -0.229 0.000) 0.245 9.450 ( 0.182 0.358 0.000) 0.402 9.711 ( -0.028 0.341 -0.000) 0.342 9.745 ( -0.188 -1.454 -0.000) 1.466 9.801 ( 0.308 1.329 0.000) 1.364 9.817 ( -0.100 -0.841 0.000) 0.847 11.284 ( -0.210 0.890 -0.000) 0.915 11.345 ( 0.215 0.514 0.000) 0.557 11.424 ( -0.347 -0.608 -0.000) 0.700 11.483 ( 0.156 -1.304 0.000) 1.313 12.874 ( -0.341 -0.549 -0.000) 0.646 12.899 ( 0.041 -0.429 0.000) 0.431 13.030 ( 0.634 0.347 0.000) 0.723 13.057 ( -0.592 0.414 -0.000) 0.723 13.334 ( -0.296 0.332 -0.000) 0.445 13.386 ( 0.072 -0.185 0.000) 0.198 13.394 ( -0.295 -0.482 -0.000) 0.565 13.433 ( -0.227 -0.233 -0.000) 0.325 13.438 ( -0.205 -0.911 -0.000) 0.934 13.455 ( -0.017 -0.813 0.000) 0.813 13.492 ( 0.943 1.268 0.000) 1.580 13.529 ( 0.858 1.271 0.000) 1.533 ======================= Grid point 43 (32/42) ======================= q-point: (-0.43 -0.57 0.23) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 0.116 -2.622 0.000) 2.625 0.672 ( -1.582 -0.553 -0.000) 1.675 0.684 ( -1.940 1.431 -0.000) 2.411 0.770 ( -2.507 -1.766 -0.000) 3.066 0.793 ( -3.454 -4.643 -0.000) 5.787 0.922 ( 5.267 -1.539 0.000) 5.487 0.939 ( -3.781 1.818 -0.000) 4.196 1.218 ( 3.794 -2.016 0.000) 4.296 1.223 ( 0.361 2.941 -0.000) 2.963 1.303 ( -0.664 -1.284 -0.000) 1.445 1.552 ( 0.868 -0.896 0.000) 1.248 1.558 ( 8.391 5.292 0.000) 9.921 1.677 ( 2.706 0.927 0.000) 2.861 1.735 ( -3.801 1.392 -0.000) 4.047 1.818 ( -2.803 1.574 -0.000) 3.214 1.829 ( 1.741 -1.429 0.000) 2.252 1.919 ( -0.001 -1.626 0.000) 1.626 2.025 ( 2.846 -0.202 0.000) 2.853 2.089 ( -2.940 -2.202 -0.000) 3.673 2.123 ( 4.519 5.391 0.000) 7.034 2.135 ( 0.804 -0.459 0.000) 0.926 2.258 ( 4.955 -2.617 0.000) 5.603 2.285 ( -0.526 0.057 -0.000) 0.529 2.298 ( -2.570 3.409 -0.000) 4.269 2.449 ( 1.413 3.434 0.000) 3.713 2.490 ( -1.149 -0.893 -0.000) 1.455 2.513 ( -0.800 1.512 -0.000) 1.711 2.601 ( -1.129 0.045 -0.000) 1.130 2.661 ( 4.786 -4.600 0.000) 6.638 2.722 ( 0.382 3.063 -0.000) 3.086 2.795 ( 2.679 -0.209 0.000) 2.687 2.798 ( -1.274 -3.242 -0.000) 3.483 2.944 ( 1.794 -5.391 0.000) 5.682 3.101 ( 0.500 -3.000 0.000) 3.042 3.156 ( -4.109 -2.326 -0.000) 4.722 3.311 ( -5.785 -1.220 -0.000) 5.912 3.347 ( -5.707 0.665 -0.000) 5.745 3.464 ( 0.912 2.664 0.000) 2.816 3.853 ( 1.713 1.447 0.000) 2.243 3.952 ( -1.758 3.421 -0.000) 3.846 3.954 ( 1.214 -2.631 0.000) 2.898 4.110 ( -6.629 -2.458 -0.000) 7.070 4.267 ( -0.332 0.247 -0.000) 0.414 4.337 ( 1.114 -0.333 0.000) 1.163 4.513 ( 3.368 2.836 0.000) 4.403 4.549 ( -1.793 0.008 -0.000) 1.793 4.618 ( 0.792 -2.309 0.000) 2.441 4.768 ( -0.975 0.609 -0.000) 1.150 5.757 ( 0.958 -0.319 0.000) 1.010 6.004 ( 0.418 1.793 0.000) 1.841 6.066 ( 1.952 0.710 0.000) 2.077 6.127 ( -0.863 -0.970 -0.000) 1.298 6.611 ( -0.196 0.631 -0.000) 0.661 6.644 ( 2.431 0.472 0.000) 2.476 6.715 ( 1.278 -0.850 0.000) 1.535 6.772 ( -0.337 1.405 -0.000) 1.445 7.113 ( 0.600 -1.476 0.000) 1.593 7.257 ( -0.324 0.387 -0.000) 0.505 7.319 ( -2.270 0.900 -0.000) 2.442 7.425 ( 1.353 0.013 0.000) 1.353 9.436 ( -0.295 -0.081 -0.000) 0.306 9.440 ( -0.258 0.024 -0.000) 0.260 9.442 ( 0.050 -0.123 0.000) 0.133 9.448 ( 0.398 0.064 0.000) 0.403 9.714 ( 0.153 0.097 0.000) 0.182 9.736 ( -0.834 -0.565 -0.000) 1.008 9.806 ( 0.957 0.539 0.000) 1.099 9.816 ( -0.714 -0.153 -0.000) 0.731 11.301 ( -0.083 0.531 -0.000) 0.537 11.337 ( 1.046 -0.213 0.000) 1.068 11.436 ( -1.008 0.383 -0.000) 1.078 11.463 ( -0.399 -0.880 -0.000) 0.967 12.878 ( -0.237 0.196 -0.000) 0.308 12.894 ( -0.645 -0.590 -0.000) 0.874 13.028 ( 0.347 0.546 0.000) 0.647 13.066 ( 0.112 -0.104 0.000) 0.153 13.344 ( -0.285 0.119 -0.000) 0.309 13.383 ( -0.651 -0.408 -0.000) 0.769 13.392 ( 0.362 -0.041 0.000) 0.364 13.421 ( 0.137 -0.719 0.000) 0.732 13.433 ( -0.668 -0.540 -0.000) 0.859 13.456 ( -0.540 0.086 -0.000) 0.547 13.485 ( 1.478 0.666 0.000) 1.621 13.527 ( 1.261 0.765 0.000) 1.475 ======================= Grid point 45 (33/42) ======================= q-point: (-0.43 -0.23 0.23) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -0.000 -9.297 -6.357) 11.262 0.572 ( -0.000 -3.375 -8.828) 9.451 0.686 ( 0.000 0.676 6.924) 6.957 0.687 ( -0.000 -1.452 -0.356) 1.495 0.695 ( 0.000 -3.576 0.893) 3.686 0.857 ( 0.000 3.677 3.708) 5.222 1.124 ( 0.000 -2.341 5.394) 5.880 1.142 ( -0.000 0.191 -3.910) 3.914 1.213 ( -0.000 -2.201 -10.088) 10.325 1.265 ( -0.000 -0.402 -3.464) 3.488 1.502 ( -0.000 -1.142 -9.161) 9.232 1.619 ( 0.000 3.573 0.814) 3.665 1.665 ( -0.000 -1.333 -0.591) 1.458 1.774 ( -0.000 -2.629 -0.263) 2.642 1.897 ( 0.000 -0.440 5.105) 5.124 1.946 ( 0.000 1.049 6.461) 6.545 1.986 ( -0.000 2.856 -1.076) 3.052 2.024 ( 0.000 1.909 4.819) 5.183 2.090 ( -0.000 1.480 -2.741) 3.114 2.116 ( -0.000 0.738 -3.872) 3.942 2.147 ( 0.000 0.415 0.398) 0.575 2.207 ( -0.000 4.253 -8.902) 9.866 2.268 ( -0.000 -3.817 -6.631) 7.651 2.303 ( -0.000 3.267 -1.223) 3.489 2.366 ( -0.000 -0.140 -0.126) 0.189 2.388 ( -0.000 -1.484 -3.961) 4.230 2.530 ( 0.000 -4.396 4.252) 6.116 2.620 ( -0.000 -0.079 -11.471) 11.471 2.635 ( 0.000 2.072 3.106) 3.733 2.770 ( 0.000 3.674 4.431) 5.756 2.794 ( 0.000 -1.683 3.612) 3.985 2.895 ( -0.000 -0.671 -5.450) 5.491 2.938 ( 0.000 -0.298 5.464) 5.472 3.079 ( -0.000 -6.684 -1.749) 6.909 3.167 ( 0.000 3.118 3.225) 4.485 3.280 ( 0.000 0.126 7.834) 7.835 3.403 ( 0.000 -1.005 8.938) 8.995 3.604 ( 0.000 -0.945 4.415) 4.515 3.767 ( 0.000 -3.825 1.431) 4.084 3.875 ( -0.000 0.302 -4.646) 4.656 3.945 ( 0.000 1.459 0.386) 1.510 3.975 ( 0.000 -0.013 1.725) 1.725 4.310 ( 0.000 -0.649 3.593) 3.651 4.423 ( -0.000 -2.418 -5.348) 5.869 4.516 ( -0.000 -1.268 -5.932) 6.066 4.553 ( 0.000 3.605 8.809) 9.518 4.612 ( 0.000 0.739 2.519) 2.626 4.675 ( -0.000 -0.027 -6.386) 6.386 5.885 ( 0.000 0.280 8.426) 8.431 6.013 ( -0.000 -1.139 -8.607) 8.682 6.017 ( -0.000 -1.332 -7.194) 7.316 6.067 ( 0.000 3.197 4.634) 5.630 6.659 ( 0.000 0.930 3.862) 3.972 6.692 ( -0.000 -0.554 -3.851) 3.891 6.705 ( -0.000 1.120 -0.655) 1.297 6.718 ( -0.000 0.433 -3.411) 3.439 7.197 ( 0.000 0.444 5.248) 5.267 7.220 ( -0.000 -0.391 -2.816) 2.843 7.301 ( 0.000 -0.344 2.216) 2.243 7.421 ( -0.000 0.181 -2.882) 2.888 9.429 ( -0.000 -0.202 -0.053) 0.209 9.439 ( 0.000 0.144 0.485) 0.506 9.442 ( -0.000 -0.170 -0.190) 0.255 9.459 ( -0.000 0.270 -0.046) 0.274 9.712 ( -0.000 -0.874 -0.372) 0.950 9.733 ( 0.000 0.272 1.343) 1.371 9.785 ( -0.000 -0.680 -1.160) 1.345 9.834 ( 0.000 0.915 0.474) 1.030 11.336 ( 0.000 0.892 2.958) 3.090 11.360 ( -0.000 -0.091 -2.718) 2.719 11.407 ( 0.000 0.043 3.029) 3.029 11.430 ( -0.000 -0.944 -2.510) 2.681 12.873 ( 0.000 -0.356 1.107) 1.162 12.901 ( 0.000 0.092 0.420) 0.430 13.026 ( -0.000 -0.400 -0.872) 0.960 13.064 ( -0.000 0.720 -0.079) 0.724 13.354 ( -0.000 -0.620 -1.030) 1.202 13.356 ( 0.000 0.311 1.554) 1.585 13.406 ( 0.000 0.209 0.695) 0.726 13.423 ( -0.000 -0.351 -0.280) 0.449 13.432 ( 0.000 -0.350 0.557) 0.658 13.439 ( 0.000 -0.653 0.137) 0.667 13.519 ( -0.000 0.884 -0.478) 1.005 13.542 ( -0.000 0.720 -1.259) 1.450 ======================= Grid point 46 (34/42) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 2.391 -0.000 0.000) 2.391 0.692 ( -0.802 0.000 -0.000) 0.802 0.711 ( 3.018 -0.000 0.000) 3.018 0.778 ( 4.799 -0.000 0.000) 4.799 0.782 ( 1.057 -0.000 0.000) 1.057 0.841 ( -2.054 0.000 -0.000) 2.054 1.050 ( -6.400 0.000 -0.000) 6.400 1.109 ( 3.191 -0.000 0.000) 3.191 1.254 ( 0.547 -0.000 0.000) 0.547 1.294 ( 0.096 -0.000 0.000) 0.096 1.459 ( 5.752 -0.000 0.000) 5.752 1.557 ( -3.036 0.000 -0.000) 3.036 1.669 ( -0.606 0.000 -0.000) 0.606 1.738 ( 7.245 -0.000 0.000) 7.245 1.759 ( 3.780 -0.000 0.000) 3.780 1.842 ( 4.388 -0.000 0.000) 4.388 1.935 ( -3.963 0.000 -0.000) 3.963 2.001 ( -1.818 0.000 -0.000) 1.818 2.044 ( 0.922 -0.000 0.000) 0.922 2.107 ( 0.913 -0.000 0.000) 0.913 2.150 ( -0.399 0.000 -0.000) 0.399 2.151 ( 2.301 -0.000 0.000) 2.301 2.284 ( 1.231 -0.000 0.000) 1.231 2.294 ( 2.950 -0.000 0.000) 2.950 2.425 ( 5.422 -0.000 0.000) 5.422 2.459 ( 1.687 -0.000 0.000) 1.687 2.592 ( -4.161 0.000 -0.000) 4.161 2.624 ( -2.678 0.000 -0.000) 2.678 2.641 ( 0.751 -0.000 0.000) 0.751 2.755 ( -3.672 0.000 -0.000) 3.672 2.758 ( -2.190 0.000 -0.000) 2.190 2.782 ( -0.773 0.000 -0.000) 0.773 2.864 ( 0.088 -0.000 0.000) 0.088 3.031 ( 2.525 -0.000 0.000) 2.525 3.219 ( -3.141 0.000 -0.000) 3.141 3.425 ( -6.105 0.000 -0.000) 6.105 3.465 ( -3.920 0.000 -0.000) 3.920 3.505 ( -1.104 0.000 -0.000) 1.104 3.815 ( 3.683 -0.000 0.000) 3.683 3.881 ( 2.624 -0.000 0.000) 2.624 4.035 ( -2.676 0.000 -0.000) 2.676 4.188 ( -2.734 0.000 -0.000) 2.734 4.284 ( -1.145 0.000 -0.000) 1.145 4.336 ( -1.116 0.000 -0.000) 1.116 4.512 ( 1.725 -0.000 0.000) 1.725 4.530 ( 2.900 -0.000 0.000) 2.900 4.583 ( -1.213 0.000 -0.000) 1.213 4.806 ( -1.779 0.000 -0.000) 1.779 5.727 ( 1.379 -0.000 0.000) 1.379 5.966 ( 3.897 -0.000 0.000) 3.897 6.076 ( -1.235 0.000 -0.000) 1.235 6.138 ( -1.091 0.000 -0.000) 1.091 6.596 ( 2.359 -0.000 0.000) 2.359 6.621 ( -0.255 0.000 -0.000) 0.255 6.671 ( 2.028 -0.000 0.000) 2.028 6.789 ( -0.042 0.000 -0.000) 0.042 7.086 ( 0.335 -0.000 0.000) 0.335 7.275 ( -0.876 0.000 -0.000) 0.876 7.385 ( -3.136 0.000 -0.000) 3.136 7.397 ( 1.486 -0.000 0.000) 1.486 9.440 ( 0.347 -0.000 0.000) 0.347 9.441 ( -0.053 0.000 -0.000) 0.053 9.443 ( -0.397 0.000 -0.000) 0.397 9.446 ( -0.299 0.000 -0.000) 0.299 9.710 ( 0.293 -0.000 0.000) 0.293 9.751 ( -1.004 0.000 -0.000) 1.004 9.787 ( 1.281 -0.000 0.000) 1.281 9.833 ( -0.877 0.000 -0.000) 0.877 11.303 ( 1.558 -0.000 0.000) 1.558 11.312 ( -0.359 0.000 -0.000) 0.359 11.449 ( 0.052 -0.000 0.000) 0.052 11.480 ( -1.731 0.000 -0.000) 1.731 12.881 ( -0.018 0.000 -0.000) 0.018 12.911 ( -1.361 0.000 -0.000) 1.361 13.035 ( -0.181 0.000 -0.000) 0.181 13.049 ( 1.031 -0.000 0.000) 1.031 13.352 ( -0.356 0.000 -0.000) 0.356 13.373 ( 1.300 -0.000 0.000) 1.300 13.398 ( -0.997 0.000 -0.000) 0.997 13.411 ( -0.029 0.000 -0.000) 0.029 13.444 ( -0.747 0.000 -0.000) 0.747 13.466 ( 0.923 -0.000 0.000) 0.923 13.468 ( -0.436 0.000 -0.000) 0.436 13.508 ( 1.239 -0.000 0.000) 1.239 ======================= Grid point 47 (35/42) ======================= q-point: (-0.25 -0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -5.934 0.000 -6.925) 9.119 0.528 ( 0.159 -0.000 -10.956) 10.957 0.665 ( -1.497 0.000 2.466) 2.885 0.702 ( -0.553 0.000 1.035) 1.174 0.704 ( -2.093 0.000 2.835) 3.524 0.900 ( -0.623 0.000 4.330) 4.375 1.069 ( 2.984 -0.000 1.121) 3.188 1.185 ( -2.891 0.000 2.035) 3.535 1.199 ( -1.409 -0.000 -11.436) 11.523 1.232 ( 2.600 -0.000 -3.203) 4.126 1.533 ( -3.919 0.000 -8.858) 9.686 1.587 ( 3.064 -0.000 0.342) 3.083 1.672 ( -1.553 0.000 -0.240) 1.571 1.825 ( -3.863 0.000 -0.610) 3.911 1.865 ( 2.201 -0.000 3.607) 4.225 1.910 ( 2.247 -0.000 5.801) 6.221 1.929 ( 6.932 -0.000 2.629) 7.413 2.043 ( 1.204 -0.000 -1.705) 2.087 2.121 ( -0.788 -0.000 -3.783) 3.864 2.135 ( 5.091 -0.000 -8.647) 10.035 2.148 ( 0.318 -0.000 -0.035) 0.320 2.200 ( -2.655 0.000 -2.932) 3.956 2.228 ( 1.863 -0.000 -4.516) 4.885 2.312 ( -0.923 0.000 -1.880) 2.094 2.393 ( -1.351 0.000 0.149) 1.359 2.414 ( -0.671 -0.000 -2.736) 2.817 2.486 ( -1.436 0.000 3.368) 3.661 2.642 ( 1.358 -0.000 3.541) 3.793 2.645 ( -2.388 -0.000 -10.460) 10.729 2.706 ( 6.174 -0.000 -1.221) 6.294 2.819 ( -0.855 0.000 6.542) 6.597 2.886 ( -0.720 0.000 -0.752) 1.041 2.984 ( -0.527 0.000 6.494) 6.515 3.061 ( -6.723 0.000 -5.050) 8.408 3.193 ( 2.411 -0.000 5.681) 6.171 3.273 ( -2.236 0.000 9.463) 9.724 3.392 ( 1.803 0.000 6.940) 7.170 3.461 ( 7.655 -0.000 0.730) 7.689 3.805 ( -3.631 0.000 -3.157) 4.812 3.917 ( -2.251 0.000 -1.385) 2.643 3.951 ( 0.105 -0.000 0.166) 0.196 4.038 ( -5.835 0.000 6.303) 8.589 4.309 ( -0.540 0.000 3.258) 3.303 4.404 ( -0.538 -0.000 -4.592) 4.624 4.486 ( 1.525 -0.000 -3.717) 4.018 4.596 ( 1.545 -0.000 -0.923) 1.799 4.597 ( -0.268 0.000 9.110) 9.114 4.687 ( -0.895 -0.000 -5.816) 5.884 5.864 ( 1.949 0.000 6.355) 6.647 5.991 ( 0.941 -0.000 -9.230) 9.278 6.028 ( -1.868 0.000 -4.691) 5.049 6.086 ( 1.150 0.000 3.838) 4.007 6.663 ( 0.406 0.000 2.169) 2.207 6.685 ( 1.858 -0.000 -1.555) 2.423 6.689 ( -0.112 -0.000 -2.060) 2.063 6.744 ( -0.943 -0.000 -2.834) 2.987 7.196 ( 0.488 0.000 6.672) 6.690 7.219 ( -0.360 -0.000 -3.050) 3.071 7.306 ( -0.729 0.000 1.084) 1.306 7.416 ( 0.625 -0.000 -2.530) 2.606 9.430 ( -0.252 0.000 0.013) 0.252 9.440 ( 0.023 -0.000 -0.162) 0.164 9.441 ( -0.049 0.000 0.425) 0.428 9.457 ( 0.359 -0.000 -0.024) 0.359 9.709 ( -0.562 0.000 -0.314) 0.644 9.734 ( 0.189 0.000 1.257) 1.271 9.784 ( -0.591 0.000 -1.186) 1.325 9.836 ( 0.599 -0.000 0.531) 0.801 11.339 ( 0.307 0.000 2.024) 2.047 11.377 ( -1.338 0.000 -2.293) 2.655 11.396 ( 0.967 0.000 2.693) 2.861 11.423 ( -0.126 -0.000 -1.599) 1.604 12.874 ( -0.527 0.000 0.908) 1.050 12.901 ( 0.150 0.000 0.844) 0.857 13.023 ( -0.131 -0.000 -0.930) 0.939 13.068 ( 0.308 -0.000 -0.228) 0.383 13.353 ( -0.444 0.000 -0.501) 0.669 13.362 ( -0.366 0.000 1.288) 1.339 13.407 ( 0.131 0.000 0.588) 0.603 13.418 ( -0.229 0.000 0.175) 0.288 13.425 ( 0.441 -0.000 0.285) 0.526 13.439 ( -0.335 0.000 -0.420) 0.537 13.515 ( 1.160 -0.000 -0.489) 1.259 13.542 ( 0.618 -0.000 -1.133) 1.291 ======================= Grid point 55 (36/42) ======================= q-point: ( 0.30 -0.30 0.30) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.000 6.346 -0.000) 6.346 0.567 ( 0.000 4.756 -0.000) 4.756 0.668 ( -0.000 -0.222 0.000) 0.222 0.783 ( -0.000 -4.643 0.000) 4.643 0.839 ( 0.000 1.290 -0.000) 1.290 0.889 ( -0.000 -10.884 0.000) 10.884 1.052 ( 0.000 1.707 -0.000) 1.707 1.175 ( -0.000 -1.993 0.000) 1.993 1.321 ( 0.000 0.004 -0.000) 0.004 1.344 ( 0.000 3.297 -0.000) 3.297 1.501 ( 0.000 6.013 -0.000) 6.013 1.639 ( 0.000 0.663 -0.000) 0.663 1.660 ( 0.000 3.456 -0.000) 3.456 1.777 ( 0.000 2.154 -0.000) 2.154 1.841 ( -0.000 -2.042 0.000) 2.042 1.859 ( -0.000 -3.235 0.000) 3.235 1.944 ( -0.000 -4.104 0.000) 4.104 1.961 ( 0.000 3.197 -0.000) 3.197 2.051 ( 0.000 6.218 -0.000) 6.218 2.102 ( 0.000 1.210 -0.000) 1.210 2.115 ( 0.000 1.552 -0.000) 1.552 2.154 ( 0.000 3.949 -0.000) 3.949 2.236 ( 0.000 6.647 -0.000) 6.647 2.398 ( 0.000 1.785 -0.000) 1.785 2.402 ( -0.000 -2.211 0.000) 2.211 2.479 ( -0.000 -0.218 0.000) 0.218 2.563 ( -0.000 -2.975 0.000) 2.975 2.597 ( 0.000 1.492 -0.000) 1.492 2.772 ( -0.000 -3.522 0.000) 3.522 2.785 ( -0.000 -2.690 0.000) 2.690 2.797 ( 0.000 0.568 -0.000) 0.568 2.874 ( 0.000 0.891 -0.000) 0.891 2.946 ( -0.000 -6.084 0.000) 6.084 3.033 ( 0.000 5.904 -0.000) 5.904 3.239 ( -0.000 -7.261 0.000) 7.261 3.252 ( -0.000 -3.704 0.000) 3.704 3.282 ( -0.000 -4.447 0.000) 4.447 3.574 ( -0.000 -1.660 0.000) 1.660 3.830 ( -0.000 -1.909 0.000) 1.909 3.844 ( 0.000 2.549 -0.000) 2.549 4.001 ( -0.000 -2.575 0.000) 2.575 4.015 ( -0.000 -1.329 0.000) 1.329 4.267 ( 0.000 0.262 -0.000) 0.262 4.373 ( 0.000 0.967 -0.000) 0.967 4.542 ( -0.000 -4.092 0.000) 4.092 4.553 ( 0.000 3.409 -0.000) 3.409 4.635 ( -0.000 -0.288 0.000) 0.288 4.752 ( -0.000 -0.710 0.000) 0.710 5.770 ( 0.000 0.586 -0.000) 0.586 5.928 ( 0.000 5.252 -0.000) 5.252 6.114 ( -0.000 -1.332 0.000) 1.332 6.143 ( -0.000 -0.813 0.000) 0.813 6.584 ( 0.000 1.635 -0.000) 1.635 6.667 ( 0.000 2.859 -0.000) 2.859 6.727 ( 0.000 1.376 -0.000) 1.376 6.755 ( -0.000 -0.674 0.000) 0.674 7.135 ( -0.000 -0.109 0.000) 0.109 7.262 ( -0.000 -0.745 0.000) 0.745 7.269 ( -0.000 -0.101 0.000) 0.101 7.453 ( 0.000 0.349 -0.000) 0.349 9.430 ( 0.000 0.168 -0.000) 0.168 9.434 ( -0.000 -0.313 0.000) 0.313 9.448 ( -0.000 -0.247 0.000) 0.247 9.452 ( 0.000 0.448 -0.000) 0.448 9.711 ( 0.000 0.413 -0.000) 0.413 9.743 ( -0.000 -1.707 0.000) 1.707 9.804 ( 0.000 1.507 -0.000) 1.507 9.816 ( -0.000 -1.059 0.000) 1.059 11.282 ( 0.000 1.063 -0.000) 1.063 11.347 ( 0.000 0.560 -0.000) 0.560 11.420 ( -0.000 -0.776 0.000) 0.776 11.485 ( -0.000 -1.434 0.000) 1.434 12.869 ( -0.000 -0.671 0.000) 0.671 12.900 ( -0.000 -0.408 0.000) 0.408 13.040 ( -0.000 -0.207 0.000) 0.207 13.047 ( 0.000 1.068 -0.000) 1.068 13.331 ( 0.000 0.409 -0.000) 0.409 13.387 ( -0.000 -1.216 0.000) 1.216 13.391 ( 0.000 0.489 -0.000) 0.489 13.430 ( -0.000 -0.030 0.000) 0.030 13.436 ( -0.000 -0.940 0.000) 0.940 13.454 ( -0.000 -1.076 0.000) 1.076 13.502 ( 0.000 1.401 -0.000) 1.401 13.538 ( 0.000 1.178 -0.000) 1.178 ======================= Grid point 60 (37/42) ======================= q-point: ( 0.48 0.52 -0.68) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -0.821 -1.200 -0.000) 1.454 0.643 ( -1.917 1.296 -0.000) 2.314 0.646 ( -0.408 -0.233 -0.000) 0.470 0.716 ( -3.696 -8.286 -0.000) 9.073 0.718 ( -2.214 -3.075 -0.000) 3.790 0.889 ( -1.468 2.374 -0.000) 2.792 0.997 ( 2.426 -2.433 0.000) 3.436 1.178 ( -3.170 -1.021 -0.000) 3.331 1.287 ( 2.724 -0.858 0.000) 2.855 1.349 ( 3.675 2.011 0.000) 4.190 1.605 ( 3.988 0.110 0.000) 3.989 1.647 ( -3.610 3.831 -0.000) 5.264 1.696 ( 1.247 3.749 0.000) 3.951 1.743 ( 3.042 -1.040 0.000) 3.214 1.794 ( 4.898 2.535 0.000) 5.515 1.847 ( -1.144 -2.646 -0.000) 2.883 1.882 ( -2.215 -3.299 -0.000) 3.973 2.024 ( -2.948 -0.214 -0.000) 2.956 2.089 ( 2.592 1.945 0.000) 3.241 2.145 ( -0.018 0.300 -0.000) 0.301 2.214 ( -4.853 4.348 -0.000) 6.516 2.224 ( 4.714 6.484 0.000) 8.016 2.300 ( 1.958 0.869 0.000) 2.142 2.353 ( 4.348 -1.856 0.000) 4.727 2.420 ( -2.952 2.603 -0.000) 3.936 2.480 ( -0.990 -5.676 -0.000) 5.762 2.494 ( -1.973 0.401 -0.000) 2.013 2.601 ( 1.113 -0.036 0.000) 1.114 2.730 ( 0.562 2.413 0.000) 2.477 2.765 ( 4.473 -2.777 0.000) 5.264 2.783 ( -0.146 -1.189 0.000) 1.198 2.844 ( 1.713 1.304 0.000) 2.153 2.952 ( -1.814 0.144 -0.000) 1.819 3.102 ( -0.239 -1.278 -0.000) 1.300 3.124 ( 1.654 -6.296 0.000) 6.509 3.190 ( -5.735 -3.722 -0.000) 6.837 3.254 ( -3.231 0.269 -0.000) 3.242 3.500 ( 2.618 0.072 0.000) 2.619 3.878 ( 0.843 1.781 0.000) 1.970 3.887 ( -5.628 1.263 -0.000) 5.768 3.961 ( -0.392 -3.303 0.000) 3.326 4.002 ( -2.715 -1.424 -0.000) 3.066 4.269 ( 0.358 0.203 0.000) 0.412 4.374 ( 2.457 0.306 0.000) 2.476 4.506 ( -2.424 -1.003 -0.000) 2.624 4.570 ( 2.349 1.868 0.000) 3.001 4.625 ( -0.139 -1.388 0.000) 1.395 4.754 ( -0.474 0.262 -0.000) 0.542 5.773 ( 0.574 0.158 0.000) 0.596 6.008 ( 0.225 2.955 -0.000) 2.963 6.095 ( 0.239 -0.303 0.000) 0.386 6.120 ( 0.582 -0.818 0.000) 1.005 6.610 ( 0.051 0.962 -0.000) 0.963 6.689 ( 1.938 1.211 0.000) 2.286 6.733 ( 0.492 -0.637 0.000) 0.805 6.763 ( -0.521 1.301 -0.000) 1.402 7.122 ( 0.309 -1.011 0.000) 1.058 7.253 ( -0.075 -0.045 -0.000) 0.088 7.286 ( -1.047 0.724 -0.000) 1.272 7.447 ( 0.760 -0.060 0.000) 0.763 9.432 ( -0.184 -0.160 -0.000) 0.244 9.435 ( -0.182 0.066 -0.000) 0.194 9.443 ( 0.064 -0.143 0.000) 0.157 9.456 ( 0.323 0.203 0.000) 0.382 9.717 ( 0.080 0.211 0.000) 0.226 9.722 ( -0.547 -0.910 -0.000) 1.062 9.804 ( -0.438 -0.505 -0.000) 0.668 9.822 ( 0.571 0.823 0.000) 1.002 11.300 ( 0.039 0.685 -0.000) 0.686 11.353 ( 0.519 0.290 0.000) 0.594 11.415 ( -0.850 -0.294 -0.000) 0.899 11.461 ( -0.013 -0.988 0.000) 0.988 12.866 ( -0.628 -0.301 -0.000) 0.696 12.892 ( 0.195 -0.231 0.000) 0.302 13.034 ( 0.246 0.088 0.000) 0.261 13.066 ( -0.100 0.431 -0.000) 0.443 13.340 ( -0.175 0.224 -0.000) 0.284 13.372 ( -0.419 -0.714 -0.000) 0.828 13.397 ( 0.110 0.233 0.000) 0.258 13.422 ( -0.382 -0.684 -0.000) 0.784 13.426 ( 0.348 -0.413 0.000) 0.540 13.445 ( -0.526 -0.162 -0.000) 0.551 13.512 ( 1.140 0.846 0.000) 1.419 13.548 ( 0.785 0.742 0.000) 1.080 ======================= Grid point 63 (38/42) ======================= q-point: (-0.33 -0.67 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -0.203 0.000 -0.000) 0.203 0.667 ( -1.344 0.000 -0.000) 1.344 0.708 ( -0.892 0.000 -0.000) 0.892 0.745 ( -4.049 0.000 -0.000) 4.049 0.758 ( -5.313 0.000 -0.000) 5.313 0.901 ( 4.907 -0.000 0.000) 4.907 0.958 ( -3.147 0.000 -0.000) 3.147 1.197 ( 4.717 -0.000 0.000) 4.717 1.250 ( -3.971 0.000 -0.000) 3.971 1.292 ( 3.379 -0.000 0.000) 3.379 1.539 ( 1.268 -0.000 0.000) 1.268 1.615 ( 9.742 -0.000 0.000) 9.742 1.683 ( 1.989 -0.000 0.000) 1.989 1.760 ( -3.327 0.000 -0.000) 3.327 1.811 ( 1.380 -0.000 0.000) 1.380 1.829 ( -5.223 0.000 -0.000) 5.223 1.906 ( -0.945 0.000 -0.000) 0.945 2.030 ( 5.212 -0.000 0.000) 5.212 2.059 ( -1.131 0.000 -0.000) 1.131 2.126 ( 0.941 -0.000 0.000) 0.941 2.186 ( 4.967 -0.000 0.000) 4.967 2.233 ( 4.810 -0.000 0.000) 4.810 2.282 ( -0.303 0.000 -0.000) 0.303 2.331 ( 0.130 -0.000 0.000) 0.130 2.478 ( -5.807 0.000 -0.000) 5.807 2.511 ( 2.219 -0.000 0.000) 2.219 2.512 ( 1.262 -0.000 0.000) 1.262 2.593 ( -2.848 0.000 -0.000) 2.848 2.609 ( 2.964 -0.000 0.000) 2.964 2.760 ( -1.234 0.000 -0.000) 1.234 2.762 ( 1.458 -0.000 0.000) 1.458 2.808 ( 6.881 -0.000 0.000) 6.881 2.871 ( 0.372 -0.000 0.000) 0.372 3.068 ( 1.216 -0.000 0.000) 1.216 3.135 ( -4.963 0.000 -0.000) 4.963 3.287 ( -7.546 0.000 -0.000) 7.546 3.365 ( -5.479 0.000 -0.000) 5.479 3.492 ( -0.169 0.000 -0.000) 0.169 3.876 ( 2.283 -0.000 0.000) 2.283 3.916 ( 0.803 -0.000 0.000) 0.803 3.998 ( -1.029 0.000 -0.000) 1.029 4.076 ( -7.869 0.000 -0.000) 7.869 4.271 ( -0.268 0.000 -0.000) 0.268 4.332 ( 0.938 -0.000 0.000) 0.938 4.551 ( -2.034 0.000 -0.000) 2.034 4.556 ( 2.190 -0.000 0.000) 2.190 4.578 ( 1.972 -0.000 0.000) 1.972 4.775 ( -1.220 0.000 -0.000) 1.220 5.754 ( 1.266 -0.000 0.000) 1.266 6.020 ( 1.347 -0.000 0.000) 1.347 6.077 ( 1.521 -0.000 0.000) 1.521 6.115 ( -1.195 0.000 -0.000) 1.195 6.617 ( -0.014 0.000 -0.000) 0.014 6.649 ( 2.795 -0.000 0.000) 2.795 6.707 ( 1.406 -0.000 0.000) 1.406 6.786 ( -0.301 0.000 -0.000) 0.301 7.097 ( 0.725 -0.000 0.000) 0.725 7.260 ( -0.559 0.000 -0.000) 0.559 7.330 ( -2.342 0.000 -0.000) 2.342 7.425 ( 1.291 -0.000 0.000) 1.291 9.436 ( -0.348 0.000 -0.000) 0.348 9.440 ( -0.261 0.000 -0.000) 0.261 9.441 ( 0.042 -0.000 0.000) 0.042 9.449 ( 0.468 -0.000 0.000) 0.468 9.715 ( 0.220 -0.000 0.000) 0.220 9.731 ( -1.019 0.000 -0.000) 1.019 9.812 ( 1.132 -0.000 0.000) 1.132 9.814 ( -0.911 0.000 -0.000) 0.911 11.307 ( -0.118 0.000 -0.000) 0.118 11.333 ( 1.371 -0.000 0.000) 1.371 11.444 ( -1.805 0.000 -0.000) 1.805 11.450 ( 0.031 -0.000 0.000) 0.031 12.884 ( -1.280 0.000 -0.000) 1.280 12.884 ( 0.302 -0.000 0.000) 0.302 13.034 ( 0.009 -0.000 0.000) 0.009 13.064 ( 0.493 -0.000 0.000) 0.493 13.346 ( -0.258 0.000 -0.000) 0.258 13.379 ( -0.858 0.000 -0.000) 0.858 13.393 ( 0.607 -0.000 0.000) 0.607 13.414 ( 0.295 -0.000 0.000) 0.295 13.428 ( -0.774 0.000 -0.000) 0.774 13.457 ( -0.625 0.000 -0.000) 0.625 13.491 ( 1.561 -0.000 0.000) 1.561 13.534 ( 1.263 -0.000 0.000) 1.263 ======================= Grid point 65 (39/42) ======================= q-point: (-0.33 -0.33 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( -0.000 -0.000 -9.282) 9.282 0.537 ( -0.000 -0.000 -10.429) 10.429 0.637 ( 0.000 0.000 1.083) 1.083 0.691 ( 0.000 0.000 6.200) 6.200 0.696 ( 0.000 0.000 1.293) 1.293 0.893 ( 0.000 0.000 4.480) 4.480 1.098 ( 0.000 0.000 5.448) 5.448 1.154 ( 0.000 0.000 2.676) 2.676 1.183 ( -0.000 -0.000 -19.481) 19.481 1.259 ( -0.000 -0.000 -3.593) 3.593 1.491 ( -0.000 -0.000 -10.210) 10.210 1.653 ( -0.000 -0.000 -1.402) 1.402 1.654 ( 0.000 0.000 0.057) 0.057 1.745 ( 0.000 0.000 0.709) 0.709 1.888 ( 0.000 0.000 5.832) 5.832 1.948 ( 0.000 0.000 7.627) 7.627 2.021 ( 0.000 0.000 1.694) 1.694 2.057 ( 0.000 0.000 0.053) 0.053 2.110 ( -0.000 -0.000 -4.118) 4.118 2.113 ( -0.000 -0.000 -3.676) 3.676 2.151 ( -0.000 -0.000 -0.165) 0.165 2.219 ( -0.000 -0.000 -12.740) 12.740 2.261 ( -0.000 -0.000 -7.388) 7.388 2.351 ( -0.000 -0.000 -2.141) 2.141 2.358 ( -0.000 -0.000 -3.146) 3.146 2.364 ( 0.000 0.000 1.194) 1.194 2.479 ( 0.000 0.000 8.465) 8.465 2.619 ( -0.000 -0.000 -13.444) 13.444 2.657 ( 0.000 0.000 3.506) 3.506 2.775 ( 0.000 0.000 1.493) 1.493 2.811 ( 0.000 0.000 5.500) 5.500 2.889 ( -0.000 -0.000 -5.674) 5.674 2.973 ( 0.000 0.000 11.213) 11.213 2.976 ( -0.000 -0.000 -6.001) 6.001 3.220 ( 0.000 0.000 2.548) 2.548 3.243 ( 0.000 0.000 9.276) 9.276 3.412 ( 0.000 0.000 10.896) 10.896 3.591 ( 0.000 0.000 3.821) 3.821 3.722 ( 0.000 0.000 0.599) 0.599 3.882 ( -0.000 -0.000 -5.797) 5.797 3.962 ( 0.000 0.000 1.699) 1.699 3.976 ( 0.000 0.000 3.995) 3.995 4.303 ( 0.000 0.000 2.902) 2.902 4.398 ( -0.000 -0.000 -4.883) 4.883 4.502 ( -0.000 -0.000 -5.969) 5.969 4.594 ( 0.000 0.000 11.559) 11.559 4.613 ( -0.000 -0.000 -0.275) 0.275 4.676 ( -0.000 -0.000 -6.383) 6.383 5.888 ( 0.000 0.000 8.370) 8.370 6.001 ( -0.000 -0.000 -9.890) 9.890 6.005 ( -0.000 -0.000 -6.699) 6.699 6.099 ( 0.000 0.000 4.680) 4.680 6.669 ( 0.000 0.000 3.731) 3.731 6.687 ( -0.000 -0.000 -3.943) 3.943 6.716 ( -0.000 -0.000 -1.182) 1.182 6.723 ( -0.000 -0.000 -3.769) 3.769 7.200 ( 0.000 0.000 6.325) 6.325 7.217 ( -0.000 -0.000 -2.956) 2.956 7.298 ( 0.000 0.000 1.229) 1.229 7.423 ( -0.000 -0.000 -2.661) 2.661 9.427 ( -0.000 -0.000 -0.053) 0.053 9.440 ( -0.000 -0.000 -0.209) 0.209 9.440 ( 0.000 0.000 0.524) 0.524 9.461 ( -0.000 -0.000 -0.039) 0.039 9.703 ( -0.000 -0.000 -0.220) 0.220 9.735 ( 0.000 0.000 1.316) 1.316 9.778 ( -0.000 -0.000 -1.195) 1.195 9.843 ( 0.000 0.000 0.466) 0.466 11.346 ( 0.000 0.000 3.146) 3.146 11.359 ( -0.000 -0.000 -3.268) 3.268 11.407 ( 0.000 0.000 3.651) 3.651 11.420 ( -0.000 -0.000 -2.532) 2.532 12.869 ( 0.000 0.000 1.134) 1.134 12.902 ( 0.000 0.000 0.680) 0.680 13.022 ( -0.000 -0.000 -1.115) 1.115 13.072 ( -0.000 -0.000 -0.073) 0.073 13.348 ( -0.000 -0.000 -0.924) 0.924 13.359 ( 0.000 0.000 1.594) 1.594 13.408 ( 0.000 0.000 0.651) 0.651 13.416 ( 0.000 0.000 0.341) 0.341 13.432 ( 0.000 -0.000 -0.038) 0.038 13.432 ( 0.000 0.000 0.125) 0.125 13.528 ( -0.000 -0.000 -0.503) 0.503 13.549 ( -0.000 -0.000 -1.271) 1.271 ======================= Grid point 75 (40/42) ======================= q-point: ( 0.40 0.60 -0.60) 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 0.000 2.362 -0.000) 2.362 0.621 ( 0.000 0.490 -0.000) 0.490 0.654 ( -0.000 -0.956 0.000) 0.956 0.667 ( -0.000 -11.291 0.000) 11.291 0.695 ( -0.000 -3.308 0.000) 3.308 0.875 ( 0.000 2.262 -0.000) 2.262 1.021 ( -0.000 -3.096 0.000) 3.096 1.142 ( -0.000 -1.387 0.000) 1.387 1.316 ( -0.000 -0.495 0.000) 0.495 1.395 ( 0.000 1.998 -0.000) 1.998 1.606 ( 0.000 4.668 -0.000) 4.668 1.667 ( 0.000 2.170 -0.000) 2.170 1.682 ( -0.000 -0.160 0.000) 0.160 1.780 ( -0.000 -4.071 0.000) 4.071 1.798 ( -0.000 -2.176 0.000) 2.176 1.874 ( -0.000 -3.367 0.000) 3.367 1.895 ( 0.000 8.547 -0.000) 8.547 1.989 ( -0.000 -0.099 0.000) 0.099 2.117 ( 0.000 1.820 -0.000) 1.820 2.139 ( 0.000 0.951 -0.000) 0.951 2.145 ( 0.000 2.125 -0.000) 2.125 2.279 ( 0.000 7.232 -0.000) 7.232 2.350 ( 0.000 5.213 -0.000) 5.213 2.362 ( -0.000 -1.744 0.000) 1.744 2.415 ( 0.000 0.057 -0.000) 0.057 2.451 ( -0.000 -8.095 0.000) 8.095 2.462 ( -0.000 -1.440 0.000) 1.440 2.615 ( 0.000 0.377 -0.000) 0.377 2.741 ( -0.000 -0.125 0.000) 0.125 2.783 ( 0.000 2.123 -0.000) 2.123 2.817 ( 0.000 1.121 -0.000) 1.121 2.859 ( -0.000 -3.044 0.000) 3.044 2.919 ( 0.000 3.890 -0.000) 3.890 3.105 ( 0.000 0.320 -0.000) 0.320 3.115 ( -0.000 -5.423 0.000) 5.423 3.158 ( -0.000 -6.149 0.000) 6.149 3.223 ( -0.000 -0.513 0.000) 0.513 3.541 ( -0.000 -1.472 0.000) 1.472 3.803 ( -0.000 -0.987 0.000) 0.987 3.887 ( 0.000 1.847 -0.000) 1.847 3.953 ( -0.000 -3.780 0.000) 3.780 3.983 ( 0.000 0.137 -0.000) 0.137 4.274 ( 0.000 0.088 -0.000) 0.088 4.413 ( 0.000 2.472 -0.000) 2.472 4.469 ( -0.000 -3.128 0.000) 3.128 4.601 ( 0.000 1.725 -0.000) 1.725 4.616 ( -0.000 -1.315 0.000) 1.315 4.749 ( 0.000 0.143 -0.000) 0.143 5.779 ( 0.000 0.355 -0.000) 0.355 6.011 ( 0.000 3.284 -0.000) 3.284 6.093 ( -0.000 -0.837 0.000) 0.837 6.130 ( -0.000 -0.533 0.000) 0.533 6.611 ( 0.000 1.107 -0.000) 1.107 6.712 ( 0.000 1.766 -0.000) 1.766 6.736 ( -0.000 -0.355 0.000) 0.355 6.757 ( 0.000 0.752 -0.000) 0.752 7.125 ( -0.000 -0.689 0.000) 0.689 7.253 ( -0.000 -0.240 0.000) 0.240 7.276 ( 0.000 0.598 -0.000) 0.598 7.455 ( -0.000 -0.054 0.000) 0.054 9.430 ( -0.000 -0.188 0.000) 0.188 9.433 ( 0.000 0.107 -0.000) 0.107 9.444 ( -0.000 -0.150 0.000) 0.150 9.459 ( 0.000 0.269 -0.000) 0.269 9.716 ( -0.000 -1.055 0.000) 1.055 9.717 ( 0.000 0.254 -0.000) 0.254 9.799 ( -0.000 -0.659 0.000) 0.659 9.828 ( 0.000 0.922 -0.000) 0.922 11.301 ( 0.000 0.803 -0.000) 0.803 11.357 ( 0.000 0.544 -0.000) 0.544 11.406 ( -0.000 -0.676 0.000) 0.676 11.461 ( -0.000 -1.024 0.000) 1.024 12.859 ( -0.000 -0.400 0.000) 0.400 12.895 ( -0.000 -0.178 0.000) 0.178 13.037 ( -0.000 -0.150 0.000) 0.150 13.064 ( 0.000 0.708 -0.000) 0.708 13.338 ( 0.000 0.283 -0.000) 0.283 13.368 ( -0.000 -0.804 0.000) 0.804 13.398 ( 0.000 0.273 -0.000) 0.273 13.418 ( -0.000 -0.745 0.000) 0.745 13.433 ( 0.000 0.134 -0.000) 0.134 13.437 ( -0.000 -0.683 0.000) 0.683 13.524 ( 0.000 0.933 -0.000) 0.933 13.556 ( 0.000 0.716 -0.000) 0.716 ======================= Grid point 81 (41/42) ======================= q-point: (-0.42 -0.58 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -0.808 0.000 -0.000) 0.808 0.648 ( -0.523 0.000 -0.000) 0.523 0.653 ( -4.344 0.000 -0.000) 4.344 0.657 ( -4.244 0.000 -0.000) 4.244 0.689 ( -0.912 0.000 -0.000) 0.912 0.915 ( -1.377 0.000 -0.000) 1.377 0.967 ( 1.994 -0.000 0.000) 1.994 1.167 ( -3.639 0.000 -0.000) 3.639 1.277 ( 3.075 -0.000 0.000) 3.075 1.370 ( 3.765 -0.000 0.000) 3.765 1.602 ( 4.734 -0.000 0.000) 4.734 1.689 ( -3.065 0.000 -0.000) 3.065 1.725 ( -4.314 0.000 -0.000) 4.314 1.738 ( 3.035 -0.000 0.000) 3.035 1.827 ( 0.501 -0.000 0.000) 0.501 1.832 ( 11.512 -0.000 0.000) 11.512 1.839 ( -5.310 0.000 -0.000) 5.310 2.016 ( -2.554 0.000 -0.000) 2.554 2.118 ( 2.589 -0.000 0.000) 2.589 2.142 ( 0.605 -0.000 0.000) 0.605 2.277 ( -5.680 0.000 -0.000) 5.680 2.294 ( 4.870 -0.000 0.000) 4.870 2.302 ( 2.227 -0.000 0.000) 2.227 2.322 ( 3.297 -0.000 0.000) 3.297 2.400 ( -1.209 0.000 -0.000) 1.209 2.477 ( -3.351 0.000 -0.000) 3.351 2.477 ( -3.473 0.000 -0.000) 3.473 2.600 ( 1.558 -0.000 0.000) 1.558 2.727 ( 6.508 -0.000 0.000) 6.508 2.744 ( -0.269 0.000 -0.000) 0.269 2.795 ( 1.702 -0.000 0.000) 1.702 2.870 ( -0.739 0.000 -0.000) 0.739 2.966 ( 7.743 -0.000 0.000) 7.743 3.040 ( -3.968 0.000 -0.000) 3.968 3.082 ( 0.326 -0.000 0.000) 0.326 3.139 ( -6.758 0.000 -0.000) 6.758 3.271 ( -3.513 0.000 -0.000) 3.513 3.502 ( 1.260 -0.000 0.000) 1.260 3.902 ( -8.715 0.000 -0.000) 8.715 3.903 ( 0.491 -0.000 0.000) 0.491 3.918 ( -0.387 0.000 -0.000) 0.387 3.988 ( -0.166 0.000 -0.000) 0.166 4.271 ( 0.196 -0.000 0.000) 0.196 4.373 ( 2.958 -0.000 0.000) 2.958 4.502 ( -2.876 0.000 -0.000) 2.876 4.590 ( 1.159 -0.000 0.000) 1.159 4.608 ( 0.967 -0.000 0.000) 0.967 4.757 ( -0.600 0.000 -0.000) 0.600 5.774 ( 0.765 -0.000 0.000) 0.765 6.036 ( 0.589 -0.000 0.000) 0.589 6.094 ( -0.831 0.000 -0.000) 0.831 6.111 ( 1.361 -0.000 0.000) 1.361 6.620 ( 0.193 -0.000 0.000) 0.193 6.701 ( 2.277 -0.000 0.000) 2.277 6.726 ( 0.585 -0.000 0.000) 0.585 6.776 ( -0.686 0.000 -0.000) 0.686 7.111 ( 0.586 -0.000 0.000) 0.586 7.253 ( -0.220 0.000 -0.000) 0.220 7.295 ( -1.180 0.000 -0.000) 1.180 7.446 ( 0.742 -0.000 0.000) 0.742 9.430 ( -0.211 0.000 -0.000) 0.211 9.436 ( -0.151 0.000 -0.000) 0.151 9.442 ( 0.058 -0.000 0.000) 0.058 9.458 ( 0.384 -0.000 0.000) 0.384 9.713 ( -0.679 0.000 -0.000) 0.679 9.719 ( 0.121 -0.000 0.000) 0.121 9.799 ( -0.580 0.000 -0.000) 0.580 9.830 ( 0.666 -0.000 0.000) 0.666 11.307 ( 0.124 -0.000 0.000) 0.124 11.355 ( 0.808 -0.000 0.000) 0.808 11.412 ( -1.286 0.000 -0.000) 1.286 11.450 ( 0.005 -0.000 0.000) 0.005 12.863 ( -0.753 0.000 -0.000) 0.753 12.890 ( 0.279 -0.000 0.000) 0.279 13.035 ( 0.046 -0.000 0.000) 0.046 13.070 ( 0.131 -0.000 0.000) 0.131 13.342 ( -0.118 0.000 -0.000) 0.118 13.365 ( -0.502 0.000 -0.000) 0.502 13.399 ( 0.148 -0.000 0.000) 0.148 13.415 ( -0.456 0.000 -0.000) 0.456 13.422 ( 0.485 -0.000 0.000) 0.485 13.445 ( -0.620 0.000 -0.000) 0.620 13.521 ( 1.220 -0.000 0.000) 1.220 13.555 ( 0.769 -0.000 0.000) 0.769 ======================= Grid point 97 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.000 -0.000 0.000) 0.000 0.604 ( 0.000 -0.000 0.000) 0.000 0.611 ( 0.000 -0.000 0.000) 0.000 0.643 ( 0.000 -0.000 0.000) 0.000 0.679 ( 0.000 -0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 0.986 ( -0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.653 ( -0.000 0.000 0.000) 0.000 1.679 ( 0.000 -0.000 0.000) 0.000 1.697 ( -0.000 0.000 0.000) 0.000 1.738 ( -0.000 0.000 0.000) 0.000 1.775 ( -0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.983 ( -0.000 0.000 0.000) 0.000 2.006 ( -0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 -0.000 0.000) 0.000 2.161 ( 0.000 -0.000 0.000) 0.000 2.343 ( -0.000 0.000 0.000) 0.000 2.344 ( -0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.427 ( -0.000 0.000 0.000) 0.000 2.616 ( -0.000 0.000 0.000) 0.000 2.743 ( 0.000 -0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.831 ( -0.000 0.000 0.000) 0.000 2.998 ( 0.000 0.000 0.000) 0.000 3.056 ( -0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.085 ( -0.000 0.000 0.000) 0.000 3.236 ( 0.000 -0.000 0.000) 0.000 3.527 ( -0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.906 ( -0.000 0.000 0.000) 0.000 3.912 ( -0.000 0.000 0.000) 0.000 3.987 ( 0.000 -0.000 0.000) 0.000 4.274 ( -0.000 0.000 0.000) 0.000 4.438 ( -0.000 0.000 0.000) 0.000 4.439 ( 0.000 -0.000 0.000) 0.000 4.601 ( 0.000 0.000 0.000) 0.000 4.617 ( 0.000 -0.000 0.000) 0.000 4.751 ( -0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 6.043 ( 0.000 0.000 0.000) 0.000 6.085 ( -0.000 0.000 0.000) 0.000 6.125 ( 0.000 0.000 0.000) 0.000 6.622 ( 0.000 0.000 0.000) 0.000 6.729 ( 0.000 0.000 0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 6.765 ( 0.000 0.000 0.000) 0.000 7.118 ( 0.000 0.000 0.000) 0.000 7.251 ( 0.000 0.000 0.000) 0.000 7.283 ( 0.000 -0.000 0.000) 0.000 7.454 ( 0.000 -0.000 0.000) 0.000 9.428 ( -0.000 0.000 0.000) 0.000 9.434 ( -0.000 0.000 0.000) 0.000 9.443 ( -0.000 0.000 0.000) 0.000 9.462 ( -0.000 0.000 0.000) 0.000 9.706 ( 0.000 0.000 0.000) 0.000 9.720 ( -0.000 0.000 0.000) 0.000 9.793 ( 0.000 0.000 0.000) 0.000 9.837 ( -0.000 0.000 0.000) 0.000 11.309 ( -0.000 0.000 0.000) 0.000 11.364 ( -0.000 0.000 0.000) 0.000 11.399 ( -0.000 0.000 0.000) 0.000 11.450 ( -0.000 0.000 0.000) 0.000 12.855 ( 0.000 0.000 0.000) 0.000 12.893 ( 0.000 0.000 0.000) 0.000 13.035 ( 0.000 0.000 0.000) 0.000 13.071 ( 0.000 0.000 0.000) 0.000 13.341 ( 0.000 0.000 0.000) 0.000 13.360 ( 0.000 0.000 0.000) 0.000 13.401 ( 0.000 0.000 0.000) 0.000 13.411 ( 0.000 0.000 0.000) 0.000 13.431 ( 0.000 0.000 0.000) 0.000 13.435 ( 0.000 0.000 0.000) 0.000 13.534 ( 0.000 0.000 0.000) 0.000 13.563 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15120 10.0 5.095 7.217 5.388 -0.000 0.000 0.000 3/15120 20.0 1.619 2.304 2.022 -0.000 0.000 0.000 3/15120 30.0 0.921 1.240 1.266 0.000 0.000 0.000 3/15120 40.0 0.653 0.849 0.960 0.000 0.000 0.000 3/15120 50.0 0.512 0.651 0.790 0.000 0.000 0.000 3/15120 60.0 0.424 0.531 0.677 0.000 0.000 0.000 3/15120 70.0 0.363 0.451 0.596 0.000 0.000 0.000 3/15120 80.0 0.317 0.392 0.534 0.000 0.000 0.000 3/15120 90.0 0.282 0.347 0.484 0.000 0.000 0.000 3/15120 100.0 0.254 0.312 0.443 0.000 0.000 0.000 3/15120 110.0 0.231 0.283 0.408 0.000 0.000 0.000 3/15120 120.0 0.212 0.259 0.378 0.000 0.000 0.000 3/15120 130.0 0.196 0.239 0.353 0.000 0.000 0.000 3/15120 140.0 0.182 0.222 0.330 0.000 0.000 0.000 3/15120 150.0 0.170 0.207 0.311 0.000 0.000 0.000 3/15120 160.0 0.160 0.195 0.293 0.000 0.000 0.000 3/15120 170.0 0.151 0.183 0.277 0.000 0.000 0.000 3/15120 180.0 0.142 0.173 0.263 0.000 0.000 0.000 3/15120 190.0 0.135 0.164 0.251 0.000 0.000 0.000 3/15120 200.0 0.128 0.156 0.239 0.000 0.000 0.000 3/15120 210.0 0.122 0.148 0.228 0.000 0.000 0.000 3/15120 220.0 0.117 0.142 0.219 0.000 0.000 0.000 3/15120 230.0 0.112 0.136 0.210 0.000 0.000 0.000 3/15120 240.0 0.107 0.130 0.202 0.000 0.000 0.000 3/15120 250.0 0.103 0.125 0.194 0.000 0.000 0.000 3/15120 260.0 0.099 0.120 0.187 0.000 0.000 0.000 3/15120 270.0 0.095 0.116 0.180 0.000 0.000 0.000 3/15120 280.0 0.092 0.112 0.174 0.000 0.000 0.000 3/15120 290.0 0.089 0.108 0.168 0.000 0.000 0.000 3/15120 300.0 0.086 0.104 0.163 0.000 0.000 0.000 3/15120 310.0 0.083 0.101 0.158 0.000 0.000 0.000 3/15120 320.0 0.081 0.098 0.153 0.000 0.000 0.000 3/15120 330.0 0.078 0.095 0.149 0.000 0.000 0.000 3/15120 340.0 0.076 0.092 0.145 0.000 0.000 0.000 3/15120 350.0 0.074 0.089 0.141 0.000 0.000 0.000 3/15120 360.0 0.072 0.087 0.137 0.000 0.000 0.000 3/15120 370.0 0.070 0.085 0.133 0.000 0.000 0.000 3/15120 380.0 0.068 0.082 0.130 0.000 0.000 0.000 3/15120 390.0 0.066 0.080 0.127 0.000 0.000 0.000 3/15120 400.0 0.065 0.078 0.124 0.000 0.000 0.000 3/15120 410.0 0.063 0.076 0.121 0.000 0.000 0.000 3/15120 420.0 0.062 0.075 0.118 0.000 0.000 0.000 3/15120 430.0 0.060 0.073 0.115 0.000 0.000 0.000 3/15120 440.0 0.059 0.071 0.113 0.000 0.000 0.000 3/15120 450.0 0.058 0.070 0.110 0.000 0.000 0.000 3/15120 460.0 0.056 0.068 0.108 0.000 0.000 0.000 3/15120 470.0 0.055 0.067 0.106 0.000 0.000 0.000 3/15120 480.0 0.054 0.065 0.104 0.000 0.000 0.000 3/15120 490.0 0.053 0.064 0.101 0.000 0.000 0.000 3/15120 500.0 0.052 0.063 0.099 0.000 0.000 0.000 3/15120 510.0 0.051 0.062 0.098 0.000 0.000 0.000 3/15120 520.0 0.050 0.060 0.096 0.000 0.000 0.000 3/15120 530.0 0.049 0.059 0.094 0.000 0.000 0.000 3/15120 540.0 0.048 0.058 0.092 0.000 0.000 0.000 3/15120 550.0 0.047 0.057 0.091 0.000 0.000 0.000 3/15120 560.0 0.046 0.056 0.089 0.000 0.000 0.000 3/15120 570.0 0.046 0.055 0.088 0.000 0.000 0.000 3/15120 580.0 0.045 0.054 0.086 0.000 0.000 0.000 3/15120 590.0 0.044 0.053 0.085 0.000 0.000 0.000 3/15120 600.0 0.043 0.052 0.083 0.000 0.000 0.000 3/15120 610.0 0.043 0.052 0.082 0.000 0.000 0.000 3/15120 620.0 0.042 0.051 0.081 0.000 0.000 0.000 3/15120 630.0 0.041 0.050 0.079 0.000 0.000 0.000 3/15120 640.0 0.041 0.049 0.078 0.000 0.000 0.000 3/15120 650.0 0.040 0.048 0.077 0.000 0.000 0.000 3/15120 660.0 0.039 0.048 0.076 0.000 0.000 0.000 3/15120 670.0 0.039 0.047 0.075 0.000 0.000 0.000 3/15120 680.0 0.038 0.046 0.074 0.000 0.000 0.000 3/15120 690.0 0.038 0.046 0.073 0.000 0.000 0.000 3/15120 700.0 0.037 0.045 0.072 0.000 0.000 0.000 3/15120 710.0 0.037 0.044 0.071 0.000 0.000 0.000 3/15120 720.0 0.036 0.044 0.070 0.000 0.000 0.000 3/15120 730.0 0.036 0.043 0.069 0.000 0.000 0.000 3/15120 740.0 0.035 0.043 0.068 0.000 0.000 0.000 3/15120 750.0 0.035 0.042 0.067 0.000 0.000 0.000 3/15120 760.0 0.034 0.041 0.066 0.000 0.000 0.000 3/15120 770.0 0.034 0.041 0.065 0.000 0.000 0.000 3/15120 780.0 0.033 0.040 0.064 0.000 0.000 0.000 3/15120 790.0 0.033 0.040 0.064 0.000 0.000 0.000 3/15120 800.0 0.033 0.039 0.063 0.000 0.000 0.000 3/15120 810.0 0.032 0.039 0.062 0.000 0.000 0.000 3/15120 820.0 0.032 0.038 0.061 0.000 0.000 0.000 3/15120 830.0 0.031 0.038 0.060 0.000 0.000 0.000 3/15120 840.0 0.031 0.037 0.060 0.000 0.000 0.000 3/15120 850.0 0.031 0.037 0.059 0.000 0.000 0.000 3/15120 860.0 0.030 0.037 0.058 0.000 0.000 0.000 3/15120 870.0 0.030 0.036 0.058 0.000 0.000 0.000 3/15120 880.0 0.030 0.036 0.057 0.000 0.000 0.000 3/15120 890.0 0.029 0.035 0.056 0.000 0.000 0.000 3/15120 900.0 0.029 0.035 0.056 0.000 0.000 0.000 3/15120 910.0 0.029 0.035 0.055 0.000 0.000 0.000 3/15120 920.0 0.028 0.034 0.055 0.000 0.000 0.000 3/15120 930.0 0.028 0.034 0.054 0.000 0.000 0.000 3/15120 940.0 0.028 0.034 0.053 0.000 0.000 0.000 3/15120 950.0 0.027 0.033 0.053 0.000 0.000 0.000 3/15120 960.0 0.027 0.033 0.052 0.000 0.000 0.000 3/15120 970.0 0.027 0.032 0.052 0.000 0.000 0.000 3/15120 980.0 0.027 0.032 0.051 0.000 0.000 0.000 3/15120 990.0 0.026 0.032 0.051 0.000 0.000 0.000 3/15120 1000.0 0.026 0.032 0.050 0.000 0.000 0.000 3/15120 Thermal conductivity related properties were written into "kappa-m1360.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:41:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|