----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:14:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.623730699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.173866010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.673295630000002 Atomic positions (fractional): *1 Ba 0.51459387739942 0.25000000000000 0.66750668051974 137.327 2 Ba 0.98540612260058 0.75000000000000 0.16750668051974 137.327 3 Ba 0.01459387739942 0.25000000000000 0.83249331948026 137.327 4 Ba 0.48540612260058 0.75000000000000 0.33249331948026 137.327 *5 B 0.80835209924245 0.25000000000000 0.44626573431440 10.811 6 B 0.69164790075755 0.75000000000000 0.94626573431440 10.811 7 B 0.30835209924245 0.25000000000000 0.05373426568560 10.811 8 B 0.19164790075755 0.75000000000000 0.55373426568560 10.811 *9 Sb 0.18721140321605 0.25000000000000 0.46038580886012 121.760 10 Sb 0.31278859678395 0.75000000000000 0.96038580886012 121.760 11 Sb 0.68721140321605 0.25000000000000 0.03961419113988 121.760 12 Sb 0.81278859678395 0.75000000000000 0.53961419113988 121.760 *13 S 0.83315537349911 0.25000000000000 0.59822096222606 32.065 14 S 0.66684462650089 0.75000000000000 0.09822096222606 32.065 15 S 0.33315537349911 0.25000000000000 0.90177903777394 32.065 16 S 0.16684462650089 0.75000000000000 0.40177903777394 32.065 *17 S 0.42832999248435 0.25000000000000 0.40734270998506 32.065 18 S 0.07167000751565 0.75000000000000 0.90734270998506 32.065 19 S 0.92832999248435 0.25000000000000 0.09265729001494 32.065 20 S 0.57167000751565 0.75000000000000 0.59265729001494 32.065 *21 S 0.20787599788194 0.49970017259347 0.63325902392213 32.065 22 S 0.29212400211806 0.50029982740653 0.13325902392213 32.065 23 S 0.70787599788194 0.00029982740653 0.86674097607787 32.065 24 S 0.79212400211806 0.99970017259347 0.36674097607787 32.065 25 S 0.79212400211806 0.50029982740653 0.36674097607787 32.065 26 S 0.70787599788194 0.49970017259347 0.86674097607787 32.065 27 S 0.29212400211806 0.99970017259347 0.13325902392213 32.065 28 S 0.20787599788194 0.00029982740653 0.63325902392213 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.623730699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.173866010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.673295630000002 Atomic positions (fractional): *1 Ba 0.51459387739942 0.25000000000000 0.66750668051974 137.327 > 1 2 Ba 0.98540612260058 0.75000000000000 0.16750668051974 137.327 > 2 3 Ba 0.01459387739942 0.25000000000000 0.83249331948026 137.327 > 3 4 Ba 0.48540612260058 0.75000000000000 0.33249331948026 137.327 > 4 *5 B 0.80835209924245 0.25000000000000 0.44626573431440 10.811 > 5 6 B 0.69164790075755 0.75000000000000 0.94626573431440 10.811 > 6 7 B 0.30835209924245 0.25000000000000 0.05373426568560 10.811 > 7 8 B 0.19164790075755 0.75000000000000 0.55373426568560 10.811 > 8 *9 Sb 0.18721140321605 0.25000000000000 0.46038580886012 121.760 > 9 10 Sb 0.31278859678395 0.75000000000000 0.96038580886012 121.760 > 10 11 Sb 0.68721140321605 0.25000000000000 0.03961419113988 121.760 > 11 12 Sb 0.81278859678395 0.75000000000000 0.53961419113988 121.760 > 12 *13 S 0.83315537349911 0.25000000000000 0.59822096222606 32.065 > 13 14 S 0.66684462650089 0.75000000000000 0.09822096222606 32.065 > 14 15 S 0.33315537349911 0.25000000000000 0.90177903777394 32.065 > 15 16 S 0.16684462650089 0.75000000000000 0.40177903777394 32.065 > 16 *17 S 0.42832999248435 0.25000000000000 0.40734270998506 32.065 > 17 18 S 0.07167000751565 0.75000000000000 0.90734270998506 32.065 > 18 19 S 0.92832999248435 0.25000000000000 0.09265729001494 32.065 > 19 20 S 0.57167000751565 0.75000000000000 0.59265729001494 32.065 > 20 *21 S 0.20787599788194 0.49970017259347 0.63325902392213 32.065 > 21 22 S 0.29212400211806 0.50029982740653 0.13325902392213 32.065 > 22 23 S 0.70787599788194 0.00029982740653 0.86674097607787 32.065 > 23 24 S 0.79212400211806 0.99970017259347 0.36674097607787 32.065 > 24 25 S 0.79212400211806 0.50029982740653 0.36674097607787 32.065 > 25 26 S 0.70787599788194 0.49970017259347 0.86674097607787 32.065 > 26 27 S 0.29212400211806 0.99970017259347 0.13325902392213 32.065 > 27 28 S 0.20787599788194 0.00029982740653 0.63325902392213 32.065 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.247461399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.347732020000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.673295630000002 Atomic positions (fractional): *1 Ba 0.25729693869971 0.12500000000000 0.66750668051974 137.327 > 1 2 Ba 0.75729693869971 0.12500000000000 0.66750668051974 137.327 > 1 3 Ba 0.25729693869971 0.62500000000000 0.66750668051974 137.327 > 1 4 Ba 0.75729693869971 0.62500000000000 0.66750668051974 137.327 > 1 5 Ba 0.49270306130029 0.37500000000000 0.16750668051974 137.327 > 2 6 Ba 0.99270306130029 0.37500000000000 0.16750668051974 137.327 > 2 7 Ba 0.49270306130029 0.87500000000000 0.16750668051974 137.327 > 2 8 Ba 0.99270306130029 0.87500000000000 0.16750668051974 137.327 > 2 9 Ba 0.00729693869971 0.12500000000000 0.83249331948026 137.327 > 3 10 Ba 0.50729693869971 0.12500000000000 0.83249331948026 137.327 > 3 11 Ba 0.00729693869971 0.62500000000000 0.83249331948026 137.327 > 3 12 Ba 0.50729693869971 0.62500000000000 0.83249331948026 137.327 > 3 13 Ba 0.24270306130029 0.37500000000000 0.33249331948026 137.327 > 4 14 Ba 0.74270306130029 0.37500000000000 0.33249331948026 137.327 > 4 15 Ba 0.24270306130029 0.87500000000000 0.33249331948026 137.327 > 4 16 Ba 0.74270306130029 0.87500000000000 0.33249331948026 137.327 > 4 *17 B 0.40417604962122 0.12500000000000 0.44626573431440 10.811 > 5 18 B 0.90417604962122 0.12500000000000 0.44626573431440 10.811 > 5 19 B 0.40417604962122 0.62500000000000 0.44626573431440 10.811 > 5 20 B 0.90417604962122 0.62500000000000 0.44626573431440 10.811 > 5 21 B 0.34582395037878 0.37500000000000 0.94626573431440 10.811 > 6 22 B 0.84582395037878 0.37500000000000 0.94626573431440 10.811 > 6 23 B 0.34582395037878 0.87500000000000 0.94626573431440 10.811 > 6 24 B 0.84582395037878 0.87500000000000 0.94626573431440 10.811 > 6 25 B 0.15417604962122 0.12500000000000 0.05373426568560 10.811 > 7 26 B 0.65417604962122 0.12500000000000 0.05373426568560 10.811 > 7 27 B 0.15417604962122 0.62500000000000 0.05373426568560 10.811 > 7 28 B 0.65417604962122 0.62500000000000 0.05373426568560 10.811 > 7 29 B 0.09582395037878 0.37500000000000 0.55373426568560 10.811 > 8 30 B 0.59582395037878 0.37500000000000 0.55373426568560 10.811 > 8 31 B 0.09582395037878 0.87500000000000 0.55373426568560 10.811 > 8 32 B 0.59582395037878 0.87500000000000 0.55373426568560 10.811 > 8 *33 Sb 0.09360570160803 0.12500000000000 0.46038580886012 121.760 > 9 34 Sb 0.59360570160803 0.12500000000000 0.46038580886012 121.760 > 9 35 Sb 0.09360570160803 0.62500000000000 0.46038580886012 121.760 > 9 36 Sb 0.59360570160803 0.62500000000000 0.46038580886012 121.760 > 9 37 Sb 0.15639429839197 0.37500000000000 0.96038580886012 121.760 > 10 38 Sb 0.65639429839197 0.37500000000000 0.96038580886012 121.760 > 10 39 Sb 0.15639429839197 0.87500000000000 0.96038580886012 121.760 > 10 40 Sb 0.65639429839197 0.87500000000000 0.96038580886012 121.760 > 10 41 Sb 0.34360570160803 0.12500000000000 0.03961419113988 121.760 > 11 42 Sb 0.84360570160803 0.12500000000000 0.03961419113988 121.760 > 11 43 Sb 0.34360570160803 0.62500000000000 0.03961419113988 121.760 > 11 44 Sb 0.84360570160803 0.62500000000000 0.03961419113988 121.760 > 11 45 Sb 0.40639429839197 0.37500000000000 0.53961419113988 121.760 > 12 46 Sb 0.90639429839197 0.37500000000000 0.53961419113988 121.760 > 12 47 Sb 0.40639429839197 0.87500000000000 0.53961419113988 121.760 > 12 48 Sb 0.90639429839197 0.87500000000000 0.53961419113988 121.760 > 12 *49 S 0.41657768674955 0.12500000000000 0.59822096222606 32.065 > 13 50 S 0.91657768674955 0.12500000000000 0.59822096222606 32.065 > 13 51 S 0.41657768674955 0.62500000000000 0.59822096222606 32.065 > 13 52 S 0.91657768674955 0.62500000000000 0.59822096222606 32.065 > 13 53 S 0.33342231325045 0.37500000000000 0.09822096222606 32.065 > 14 54 S 0.83342231325045 0.37500000000000 0.09822096222606 32.065 > 14 55 S 0.33342231325045 0.87500000000000 0.09822096222606 32.065 > 14 56 S 0.83342231325045 0.87500000000000 0.09822096222606 32.065 > 14 57 S 0.16657768674955 0.12500000000000 0.90177903777394 32.065 > 15 58 S 0.66657768674955 0.12500000000000 0.90177903777394 32.065 > 15 59 S 0.16657768674955 0.62500000000000 0.90177903777394 32.065 > 15 60 S 0.66657768674955 0.62500000000000 0.90177903777394 32.065 > 15 61 S 0.08342231325045 0.37500000000000 0.40177903777394 32.065 > 16 62 S 0.58342231325045 0.37500000000000 0.40177903777394 32.065 > 16 63 S 0.08342231325045 0.87500000000000 0.40177903777394 32.065 > 16 64 S 0.58342231325045 0.87500000000000 0.40177903777394 32.065 > 16 *65 S 0.21416499624217 0.12500000000000 0.40734270998506 32.065 > 17 66 S 0.71416499624217 0.12500000000000 0.40734270998506 32.065 > 17 67 S 0.21416499624217 0.62500000000000 0.40734270998506 32.065 > 17 68 S 0.71416499624217 0.62500000000000 0.40734270998506 32.065 > 17 69 S 0.03583500375783 0.37500000000000 0.90734270998506 32.065 > 18 70 S 0.53583500375783 0.37500000000000 0.90734270998506 32.065 > 18 71 S 0.03583500375783 0.87500000000000 0.90734270998506 32.065 > 18 72 S 0.53583500375783 0.87500000000000 0.90734270998506 32.065 > 18 73 S 0.46416499624217 0.12500000000000 0.09265729001494 32.065 > 19 74 S 0.96416499624217 0.12500000000000 0.09265729001494 32.065 > 19 75 S 0.46416499624217 0.62500000000000 0.09265729001494 32.065 > 19 76 S 0.96416499624217 0.62500000000000 0.09265729001494 32.065 > 19 77 S 0.28583500375783 0.37500000000000 0.59265729001494 32.065 > 20 78 S 0.78583500375783 0.37500000000000 0.59265729001494 32.065 > 20 79 S 0.28583500375783 0.87500000000000 0.59265729001494 32.065 > 20 80 S 0.78583500375783 0.87500000000000 0.59265729001494 32.065 > 20 *81 S 0.10393799894097 0.24985008629673 0.63325902392213 32.065 > 21 82 S 0.60393799894097 0.24985008629673 0.63325902392213 32.065 > 21 83 S 0.10393799894097 0.74985008629673 0.63325902392213 32.065 > 21 84 S 0.60393799894097 0.74985008629673 0.63325902392213 32.065 > 21 85 S 0.14606200105903 0.25014991370327 0.13325902392213 32.065 > 22 86 S 0.64606200105903 0.25014991370327 0.13325902392213 32.065 > 22 87 S 0.14606200105903 0.75014991370327 0.13325902392213 32.065 > 22 88 S 0.64606200105903 0.75014991370327 0.13325902392213 32.065 > 22 89 S 0.35393799894097 0.00014991370327 0.86674097607787 32.065 > 23 90 S 0.85393799894097 0.00014991370327 0.86674097607787 32.065 > 23 91 S 0.35393799894097 0.50014991370327 0.86674097607787 32.065 > 23 92 S 0.85393799894097 0.50014991370327 0.86674097607787 32.065 > 23 93 S 0.39606200105903 0.49985008629673 0.36674097607787 32.065 > 24 94 S 0.89606200105903 0.49985008629673 0.36674097607787 32.065 > 24 95 S 0.39606200105903 0.99985008629673 0.36674097607787 32.065 > 24 96 S 0.89606200105903 0.99985008629673 0.36674097607787 32.065 > 24 97 S 0.39606200105903 0.25014991370327 0.36674097607787 32.065 > 25 98 S 0.89606200105903 0.25014991370327 0.36674097607787 32.065 > 25 99 S 0.39606200105903 0.75014991370327 0.36674097607787 32.065 > 25 100 S 0.89606200105903 0.75014991370327 0.36674097607787 32.065 > 25 101 S 0.35393799894097 0.24985008629673 0.86674097607787 32.065 > 26 102 S 0.85393799894097 0.24985008629673 0.86674097607787 32.065 > 26 103 S 0.35393799894097 0.74985008629673 0.86674097607787 32.065 > 26 104 S 0.85393799894097 0.74985008629673 0.86674097607787 32.065 > 26 105 S 0.14606200105903 0.49985008629673 0.13325902392213 32.065 > 27 106 S 0.64606200105903 0.49985008629673 0.13325902392213 32.065 > 27 107 S 0.14606200105903 0.99985008629673 0.13325902392213 32.065 > 27 108 S 0.64606200105903 0.99985008629673 0.13325902392213 32.065 > 27 109 S 0.10393799894097 0.00014991370327 0.63325902392213 32.065 > 28 110 S 0.60393799894097 0.00014991370327 0.63325902392213 32.065 > 28 111 S 0.10393799894097 0.50014991370327 0.63325902392213 32.065 > 28 112 S 0.60393799894097 0.50014991370327 0.63325902392213 32.065 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9671242 0.0000000 0.0000000 0.0000000 7.9965834 0.0000000 0.0000000 0.0000000 5.3132962 -------------------------- Born effective charges -------------------------- 1 Ba 2.7441359 0.0000000 0.2314600 0.0000000 2.5011864 0.0000000 0.2629874 0.0000000 3.0772678 2 Ba 2.7441359 0.0000000 -0.2314600 0.0000000 2.5011864 0.0000000 -0.2629874 0.0000000 3.0772678 3 Ba 2.7441359 0.0000000 -0.2314600 0.0000000 2.5011864 0.0000000 -0.2629874 0.0000000 3.0772678 4 Ba 2.7441359 0.0000000 0.2314600 0.0000000 2.5011864 0.0000000 0.2629874 0.0000000 3.0772678 5 B 0.1281224 0.0000000 0.5167632 0.0000000 3.2279081 0.0000000 0.3094826 0.0000000 1.3685773 6 B 0.1281224 0.0000000 -0.5167632 0.0000000 3.2279081 0.0000000 -0.3094826 0.0000000 1.3685773 7 B 0.1281224 0.0000000 -0.5167632 0.0000000 3.2279081 0.0000000 -0.3094826 0.0000000 1.3685773 8 B 0.1281224 0.0000000 0.5167632 0.0000000 3.2279081 0.0000000 0.3094826 0.0000000 1.3685773 9 Sb 2.2400129 0.0000000 -0.5017803 0.0000000 5.0319907 0.0000000 -0.6295281 0.0000000 1.8635722 10 Sb 2.2400129 0.0000000 0.5017803 0.0000000 5.0319907 0.0000000 0.6295281 0.0000000 1.8635722 11 Sb 2.2400129 0.0000000 0.5017803 0.0000000 5.0319907 0.0000000 0.6295281 0.0000000 1.8635722 12 Sb 2.2400129 0.0000000 -0.5017803 0.0000000 5.0319907 0.0000000 -0.6295281 0.0000000 1.8635722 13 S -1.2436626 0.0000000 -0.2550367 0.0000000 -2.7495088 0.0000000 -0.0775463 0.0000000 -2.1432589 14 S -1.2436626 0.0000000 0.2550367 0.0000000 -2.7495088 0.0000000 0.0775463 0.0000000 -2.1432589 15 S -1.2436626 0.0000000 0.2550367 0.0000000 -2.7495088 0.0000000 0.0775463 0.0000000 -2.1432589 16 S -1.2436626 0.0000000 -0.2550367 0.0000000 -2.7495088 0.0000000 -0.0775463 0.0000000 -2.1432589 17 S -2.2500818 0.0000000 -0.0265670 0.0000000 -1.8820219 0.0000000 0.4655852 0.0000000 -1.5513624 18 S -2.2500818 0.0000000 0.0265670 0.0000000 -1.8820219 0.0000000 -0.4655852 0.0000000 -1.5513624 19 S -2.2500818 0.0000000 0.0265670 0.0000000 -1.8820219 0.0000000 -0.4655852 0.0000000 -1.5513624 20 S -2.2500818 0.0000000 -0.0265670 0.0000000 -1.8820219 0.0000000 0.4655852 0.0000000 -1.5513624 21 S -0.8092634 0.1867431 -0.0102996 -0.0361061 -3.0647772 -0.1622821 -0.1589233 0.3221333 -1.3073980 22 S -0.8092634 0.1867431 0.0102996 -0.0361061 -3.0647772 0.1622821 0.1589233 -0.3221333 -1.3073980 23 S -0.8092634 -0.1867431 0.0102996 0.0361061 -3.0647772 -0.1622821 0.1589233 0.3221333 -1.3073980 24 S -0.8092634 -0.1867431 -0.0102996 0.0361061 -3.0647772 0.1622821 -0.1589233 -0.3221333 -1.3073980 25 S -0.8092634 0.1867431 -0.0102996 -0.0361061 -3.0647772 -0.1622821 -0.1589233 0.3221333 -1.3073980 26 S -0.8092634 0.1867431 0.0102996 -0.0361061 -3.0647772 0.1622821 0.1589233 -0.3221333 -1.3073980 27 S -0.8092634 -0.1867431 0.0102996 0.0361061 -3.0647772 -0.1622821 0.1589233 0.3221333 -1.3073980 28 S -0.8092634 -0.1867431 -0.0102996 0.0361061 -3.0647772 0.1622821 -0.1589233 -0.3221333 -1.3073980 ---------------------------------------------------------------------------- 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: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.044 Solver_block: 200 / 480 - Time: 3.052 Solver_block: 300 / 480 - Time: 3.055 Solver_block: 400 / 480 - Time: 3.058 Solver_block: 480 / 480 - Time: 2.466 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.724 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:15:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:15:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.623730699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.173866010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.673295630000002 Atomic positions (fractional): 1 Ba 0.51459387739942 0.25000000000000 0.66750668051974 137.327 2 Ba 0.98540612260058 0.75000000000000 0.16750668051974 137.327 3 Ba 0.01459387739942 0.25000000000000 0.83249331948026 137.327 4 Ba 0.48540612260058 0.75000000000000 0.33249331948026 137.327 5 B 0.80835209924245 0.25000000000000 0.44626573431440 10.811 6 B 0.69164790075755 0.75000000000000 0.94626573431440 10.811 7 B 0.30835209924245 0.25000000000000 0.05373426568560 10.811 8 B 0.19164790075755 0.75000000000000 0.55373426568560 10.811 9 Sb 0.18721140321605 0.25000000000000 0.46038580886012 121.760 10 Sb 0.31278859678395 0.75000000000000 0.96038580886012 121.760 11 Sb 0.68721140321605 0.25000000000000 0.03961419113988 121.760 12 Sb 0.81278859678395 0.75000000000000 0.53961419113988 121.760 13 S 0.83315537349911 0.25000000000000 0.59822096222606 32.065 14 S 0.66684462650089 0.75000000000000 0.09822096222606 32.065 15 S 0.33315537349911 0.25000000000000 0.90177903777394 32.065 16 S 0.16684462650089 0.75000000000000 0.40177903777394 32.065 17 S 0.42832999248435 0.25000000000000 0.40734270998506 32.065 18 S 0.07167000751565 0.75000000000000 0.90734270998506 32.065 19 S 0.92832999248435 0.25000000000000 0.09265729001494 32.065 20 S 0.57167000751565 0.75000000000000 0.59265729001494 32.065 21 S 0.20787599788194 0.49970017259347 0.63325902392213 32.065 22 S 0.29212400211806 0.50029982740653 0.13325902392213 32.065 23 S 0.70787599788194 0.00029982740653 0.86674097607787 32.065 24 S 0.79212400211806 0.99970017259347 0.36674097607787 32.065 25 S 0.79212400211806 0.50029982740653 0.36674097607787 32.065 26 S 0.70787599788194 0.49970017259347 0.86674097607787 32.065 27 S 0.29212400211806 0.99970017259347 0.13325902392213 32.065 28 S 0.20787599788194 0.00029982740653 0.63325902392213 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.247461399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.347732020000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.673295630000002 Atomic positions (fractional): 1 Ba 0.25729693869971 0.12500000000000 0.66750668051974 137.327 > 1 2 Ba 0.75729693869971 0.12500000000000 0.66750668051974 137.327 > 1 3 Ba 0.25729693869971 0.62500000000000 0.66750668051974 137.327 > 1 4 Ba 0.75729693869971 0.62500000000000 0.66750668051974 137.327 > 1 5 Ba 0.49270306130029 0.37500000000000 0.16750668051974 137.327 > 5 6 Ba 0.99270306130029 0.37500000000000 0.16750668051974 137.327 > 5 7 Ba 0.49270306130029 0.87500000000000 0.16750668051974 137.327 > 5 8 Ba 0.99270306130029 0.87500000000000 0.16750668051974 137.327 > 5 9 Ba 0.00729693869971 0.12500000000000 0.83249331948026 137.327 > 9 10 Ba 0.50729693869971 0.12500000000000 0.83249331948026 137.327 > 9 11 Ba 0.00729693869971 0.62500000000000 0.83249331948026 137.327 > 9 12 Ba 0.50729693869971 0.62500000000000 0.83249331948026 137.327 > 9 13 Ba 0.24270306130029 0.37500000000000 0.33249331948026 137.327 > 13 14 Ba 0.74270306130029 0.37500000000000 0.33249331948026 137.327 > 13 15 Ba 0.24270306130029 0.87500000000000 0.33249331948026 137.327 > 13 16 Ba 0.74270306130029 0.87500000000000 0.33249331948026 137.327 > 13 17 B 0.40417604962122 0.12500000000000 0.44626573431440 10.811 > 17 18 B 0.90417604962122 0.12500000000000 0.44626573431440 10.811 > 17 19 B 0.40417604962122 0.62500000000000 0.44626573431440 10.811 > 17 20 B 0.90417604962122 0.62500000000000 0.44626573431440 10.811 > 17 21 B 0.34582395037878 0.37500000000000 0.94626573431440 10.811 > 21 22 B 0.84582395037878 0.37500000000000 0.94626573431440 10.811 > 21 23 B 0.34582395037878 0.87500000000000 0.94626573431440 10.811 > 21 24 B 0.84582395037878 0.87500000000000 0.94626573431440 10.811 > 21 25 B 0.15417604962122 0.12500000000000 0.05373426568560 10.811 > 25 26 B 0.65417604962122 0.12500000000000 0.05373426568560 10.811 > 25 27 B 0.15417604962122 0.62500000000000 0.05373426568560 10.811 > 25 28 B 0.65417604962122 0.62500000000000 0.05373426568560 10.811 > 25 29 B 0.09582395037878 0.37500000000000 0.55373426568560 10.811 > 29 30 B 0.59582395037878 0.37500000000000 0.55373426568560 10.811 > 29 31 B 0.09582395037878 0.87500000000000 0.55373426568560 10.811 > 29 32 B 0.59582395037878 0.87500000000000 0.55373426568560 10.811 > 29 33 Sb 0.09360570160803 0.12500000000000 0.46038580886012 121.760 > 33 34 Sb 0.59360570160803 0.12500000000000 0.46038580886012 121.760 > 33 35 Sb 0.09360570160803 0.62500000000000 0.46038580886012 121.760 > 33 36 Sb 0.59360570160803 0.62500000000000 0.46038580886012 121.760 > 33 37 Sb 0.15639429839197 0.37500000000000 0.96038580886012 121.760 > 37 38 Sb 0.65639429839197 0.37500000000000 0.96038580886012 121.760 > 37 39 Sb 0.15639429839197 0.87500000000000 0.96038580886012 121.760 > 37 40 Sb 0.65639429839197 0.87500000000000 0.96038580886012 121.760 > 37 41 Sb 0.34360570160803 0.12500000000000 0.03961419113988 121.760 > 41 42 Sb 0.84360570160803 0.12500000000000 0.03961419113988 121.760 > 41 43 Sb 0.34360570160803 0.62500000000000 0.03961419113988 121.760 > 41 44 Sb 0.84360570160803 0.62500000000000 0.03961419113988 121.760 > 41 45 Sb 0.40639429839197 0.37500000000000 0.53961419113988 121.760 > 45 46 Sb 0.90639429839197 0.37500000000000 0.53961419113988 121.760 > 45 47 Sb 0.40639429839197 0.87500000000000 0.53961419113988 121.760 > 45 48 Sb 0.90639429839197 0.87500000000000 0.53961419113988 121.760 > 45 49 S 0.41657768674955 0.12500000000000 0.59822096222606 32.065 > 49 50 S 0.91657768674955 0.12500000000000 0.59822096222606 32.065 > 49 51 S 0.41657768674955 0.62500000000000 0.59822096222606 32.065 > 49 52 S 0.91657768674955 0.62500000000000 0.59822096222606 32.065 > 49 53 S 0.33342231325045 0.37500000000000 0.09822096222606 32.065 > 53 54 S 0.83342231325045 0.37500000000000 0.09822096222606 32.065 > 53 55 S 0.33342231325045 0.87500000000000 0.09822096222606 32.065 > 53 56 S 0.83342231325045 0.87500000000000 0.09822096222606 32.065 > 53 57 S 0.16657768674955 0.12500000000000 0.90177903777394 32.065 > 57 58 S 0.66657768674955 0.12500000000000 0.90177903777394 32.065 > 57 59 S 0.16657768674955 0.62500000000000 0.90177903777394 32.065 > 57 60 S 0.66657768674955 0.62500000000000 0.90177903777394 32.065 > 57 61 S 0.08342231325045 0.37500000000000 0.40177903777394 32.065 > 61 62 S 0.58342231325045 0.37500000000000 0.40177903777394 32.065 > 61 63 S 0.08342231325045 0.87500000000000 0.40177903777394 32.065 > 61 64 S 0.58342231325045 0.87500000000000 0.40177903777394 32.065 > 61 65 S 0.21416499624217 0.12500000000000 0.40734270998506 32.065 > 65 66 S 0.71416499624217 0.12500000000000 0.40734270998506 32.065 > 65 67 S 0.21416499624217 0.62500000000000 0.40734270998506 32.065 > 65 68 S 0.71416499624217 0.62500000000000 0.40734270998506 32.065 > 65 69 S 0.03583500375783 0.37500000000000 0.90734270998506 32.065 > 69 70 S 0.53583500375783 0.37500000000000 0.90734270998506 32.065 > 69 71 S 0.03583500375783 0.87500000000000 0.90734270998506 32.065 > 69 72 S 0.53583500375783 0.87500000000000 0.90734270998506 32.065 > 69 73 S 0.46416499624217 0.12500000000000 0.09265729001494 32.065 > 73 74 S 0.96416499624217 0.12500000000000 0.09265729001494 32.065 > 73 75 S 0.46416499624217 0.62500000000000 0.09265729001494 32.065 > 73 76 S 0.96416499624217 0.62500000000000 0.09265729001494 32.065 > 73 77 S 0.28583500375783 0.37500000000000 0.59265729001494 32.065 > 77 78 S 0.78583500375783 0.37500000000000 0.59265729001494 32.065 > 77 79 S 0.28583500375783 0.87500000000000 0.59265729001494 32.065 > 77 80 S 0.78583500375783 0.87500000000000 0.59265729001494 32.065 > 77 81 S 0.10393799894097 0.24985008629673 0.63325902392213 32.065 > 81 82 S 0.60393799894097 0.24985008629673 0.63325902392213 32.065 > 81 83 S 0.10393799894097 0.74985008629673 0.63325902392213 32.065 > 81 84 S 0.60393799894097 0.74985008629673 0.63325902392213 32.065 > 81 85 S 0.14606200105903 0.25014991370327 0.13325902392213 32.065 > 85 86 S 0.64606200105903 0.25014991370327 0.13325902392213 32.065 > 85 87 S 0.14606200105903 0.75014991370327 0.13325902392213 32.065 > 85 88 S 0.64606200105903 0.75014991370327 0.13325902392213 32.065 > 85 89 S 0.35393799894097 0.00014991370327 0.86674097607787 32.065 > 89 90 S 0.85393799894097 0.00014991370327 0.86674097607787 32.065 > 89 91 S 0.35393799894097 0.50014991370327 0.86674097607787 32.065 > 89 92 S 0.85393799894097 0.50014991370327 0.86674097607787 32.065 > 89 93 S 0.39606200105903 0.49985008629673 0.36674097607787 32.065 > 93 94 S 0.89606200105903 0.49985008629673 0.36674097607787 32.065 > 93 95 S 0.39606200105903 0.99985008629673 0.36674097607787 32.065 > 93 96 S 0.89606200105903 0.99985008629673 0.36674097607787 32.065 > 93 97 S 0.39606200105903 0.25014991370327 0.36674097607787 32.065 > 97 98 S 0.89606200105903 0.25014991370327 0.36674097607787 32.065 > 97 99 S 0.39606200105903 0.75014991370327 0.36674097607787 32.065 > 97 100 S 0.89606200105903 0.75014991370327 0.36674097607787 32.065 > 97 101 S 0.35393799894097 0.24985008629673 0.86674097607787 32.065 > 101 102 S 0.85393799894097 0.24985008629673 0.86674097607787 32.065 > 101 103 S 0.35393799894097 0.74985008629673 0.86674097607787 32.065 > 101 104 S 0.85393799894097 0.74985008629673 0.86674097607787 32.065 > 101 105 S 0.14606200105903 0.49985008629673 0.13325902392213 32.065 > 105 106 S 0.64606200105903 0.49985008629673 0.13325902392213 32.065 > 105 107 S 0.14606200105903 0.99985008629673 0.13325902392213 32.065 > 105 108 S 0.64606200105903 0.99985008629673 0.13325902392213 32.065 > 105 109 S 0.10393799894097 0.00014991370327 0.63325902392213 32.065 > 109 110 S 0.60393799894097 0.00014991370327 0.63325902392213 32.065 > 109 111 S 0.10393799894097 0.50014991370327 0.63325902392213 32.065 > 109 112 S 0.60393799894097 0.50014991370327 0.63325902392213 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9671242 0.0000000 0.0000000 0.0000000 7.9965834 0.0000000 0.0000000 0.0000000 5.3132962 -------------------------- Born effective charges -------------------------- 1 Ba 2.7441359 0.0000000 0.2314600 0.0000000 2.5011864 0.0000000 0.2629874 0.0000000 3.0772678 2 Ba 2.7441359 0.0000000 -0.2314600 0.0000000 2.5011864 0.0000000 -0.2629874 0.0000000 3.0772678 3 Ba 2.7441359 0.0000000 -0.2314600 0.0000000 2.5011864 0.0000000 -0.2629874 0.0000000 3.0772678 4 Ba 2.7441359 0.0000000 0.2314600 0.0000000 2.5011864 0.0000000 0.2629874 0.0000000 3.0772678 5 B 0.1281224 0.0000000 0.5167632 0.0000000 3.2279081 0.0000000 0.3094826 0.0000000 1.3685773 6 B 0.1281224 0.0000000 -0.5167632 0.0000000 3.2279081 0.0000000 -0.3094826 0.0000000 1.3685773 7 B 0.1281224 0.0000000 -0.5167632 0.0000000 3.2279081 0.0000000 -0.3094826 0.0000000 1.3685773 8 B 0.1281224 0.0000000 0.5167632 0.0000000 3.2279081 0.0000000 0.3094826 0.0000000 1.3685773 9 Sb 2.2400129 0.0000000 -0.5017803 0.0000000 5.0319907 0.0000000 -0.6295281 0.0000000 1.8635722 10 Sb 2.2400129 0.0000000 0.5017803 0.0000000 5.0319907 0.0000000 0.6295281 0.0000000 1.8635722 11 Sb 2.2400129 0.0000000 0.5017803 0.0000000 5.0319907 0.0000000 0.6295281 0.0000000 1.8635722 12 Sb 2.2400129 0.0000000 -0.5017803 0.0000000 5.0319907 0.0000000 -0.6295281 0.0000000 1.8635722 13 S -1.2436626 0.0000000 -0.2550367 0.0000000 -2.7495088 0.0000000 -0.0775463 0.0000000 -2.1432589 14 S -1.2436626 0.0000000 0.2550367 0.0000000 -2.7495088 0.0000000 0.0775463 0.0000000 -2.1432589 15 S -1.2436626 0.0000000 0.2550367 0.0000000 -2.7495088 0.0000000 0.0775463 0.0000000 -2.1432589 16 S -1.2436626 0.0000000 -0.2550367 0.0000000 -2.7495088 0.0000000 -0.0775463 0.0000000 -2.1432589 17 S -2.2500818 0.0000000 -0.0265670 0.0000000 -1.8820219 0.0000000 0.4655852 0.0000000 -1.5513624 18 S -2.2500818 0.0000000 0.0265670 0.0000000 -1.8820219 0.0000000 -0.4655852 0.0000000 -1.5513624 19 S -2.2500818 0.0000000 0.0265670 0.0000000 -1.8820219 0.0000000 -0.4655852 0.0000000 -1.5513624 20 S -2.2500818 0.0000000 -0.0265670 0.0000000 -1.8820219 0.0000000 0.4655852 0.0000000 -1.5513624 21 S -0.8092634 0.1867431 -0.0102996 -0.0361061 -3.0647772 -0.1622821 -0.1589233 0.3221333 -1.3073980 22 S -0.8092634 0.1867431 0.0102996 -0.0361061 -3.0647772 0.1622821 0.1589233 -0.3221333 -1.3073980 23 S -0.8092634 -0.1867431 0.0102996 0.0361061 -3.0647772 -0.1622821 0.1589233 0.3221333 -1.3073980 24 S -0.8092634 -0.1867431 -0.0102996 0.0361061 -3.0647772 0.1622821 -0.1589233 -0.3221333 -1.3073980 25 S -0.8092634 0.1867431 -0.0102996 -0.0361061 -3.0647772 -0.1622821 -0.1589233 0.3221333 -1.3073980 26 S -0.8092634 0.1867431 0.0102996 -0.0361061 -3.0647772 0.1622821 0.1589233 -0.3221333 -1.3073980 27 S -0.8092634 -0.1867431 0.0102996 0.0361061 -3.0647772 -0.1622821 0.1589233 0.3221333 -1.3073980 28 S -0.8092634 -0.1867431 -0.0102996 0.0361061 -3.0647772 0.1622821 -0.1589233 -0.3221333 -1.3073980 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (zzz) 0.00000003 (zzz) 0.00000003 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zx) -0.00000001 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:15:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:15:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.623730699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.173866010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.673295630000002 Atomic positions (fractional): 1 Ba 0.51459387739942 0.25000000000000 0.66750668051974 137.327 2 Ba 0.98540612260058 0.75000000000000 0.16750668051974 137.327 3 Ba 0.01459387739942 0.25000000000000 0.83249331948026 137.327 4 Ba 0.48540612260058 0.75000000000000 0.33249331948026 137.327 5 B 0.80835209924245 0.25000000000000 0.44626573431440 10.811 6 B 0.69164790075755 0.75000000000000 0.94626573431440 10.811 7 B 0.30835209924245 0.25000000000000 0.05373426568560 10.811 8 B 0.19164790075755 0.75000000000000 0.55373426568560 10.811 9 Sb 0.18721140321605 0.25000000000000 0.46038580886012 121.760 10 Sb 0.31278859678395 0.75000000000000 0.96038580886012 121.760 11 Sb 0.68721140321605 0.25000000000000 0.03961419113988 121.760 12 Sb 0.81278859678395 0.75000000000000 0.53961419113988 121.760 13 S 0.83315537349911 0.25000000000000 0.59822096222606 32.065 14 S 0.66684462650089 0.75000000000000 0.09822096222606 32.065 15 S 0.33315537349911 0.25000000000000 0.90177903777394 32.065 16 S 0.16684462650089 0.75000000000000 0.40177903777394 32.065 17 S 0.42832999248435 0.25000000000000 0.40734270998506 32.065 18 S 0.07167000751565 0.75000000000000 0.90734270998506 32.065 19 S 0.92832999248435 0.25000000000000 0.09265729001494 32.065 20 S 0.57167000751565 0.75000000000000 0.59265729001494 32.065 21 S 0.20787599788194 0.49970017259347 0.63325902392213 32.065 22 S 0.29212400211806 0.50029982740653 0.13325902392213 32.065 23 S 0.70787599788194 0.00029982740653 0.86674097607787 32.065 24 S 0.79212400211806 0.99970017259347 0.36674097607787 32.065 25 S 0.79212400211806 0.50029982740653 0.36674097607787 32.065 26 S 0.70787599788194 0.49970017259347 0.86674097607787 32.065 27 S 0.29212400211806 0.99970017259347 0.13325902392213 32.065 28 S 0.20787599788194 0.00029982740653 0.63325902392213 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.247461399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.347732020000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.673295630000002 Atomic positions (fractional): 1 Ba 0.25729693869971 0.12500000000000 0.66750668051974 137.327 > 1 2 Ba 0.75729693869971 0.12500000000000 0.66750668051974 137.327 > 1 3 Ba 0.25729693869971 0.62500000000000 0.66750668051974 137.327 > 1 4 Ba 0.75729693869971 0.62500000000000 0.66750668051974 137.327 > 1 5 Ba 0.49270306130029 0.37500000000000 0.16750668051974 137.327 > 5 6 Ba 0.99270306130029 0.37500000000000 0.16750668051974 137.327 > 5 7 Ba 0.49270306130029 0.87500000000000 0.16750668051974 137.327 > 5 8 Ba 0.99270306130029 0.87500000000000 0.16750668051974 137.327 > 5 9 Ba 0.00729693869971 0.12500000000000 0.83249331948026 137.327 > 9 10 Ba 0.50729693869971 0.12500000000000 0.83249331948026 137.327 > 9 11 Ba 0.00729693869971 0.62500000000000 0.83249331948026 137.327 > 9 12 Ba 0.50729693869971 0.62500000000000 0.83249331948026 137.327 > 9 13 Ba 0.24270306130029 0.37500000000000 0.33249331948026 137.327 > 13 14 Ba 0.74270306130029 0.37500000000000 0.33249331948026 137.327 > 13 15 Ba 0.24270306130029 0.87500000000000 0.33249331948026 137.327 > 13 16 Ba 0.74270306130029 0.87500000000000 0.33249331948026 137.327 > 13 17 B 0.40417604962122 0.12500000000000 0.44626573431440 10.811 > 17 18 B 0.90417604962122 0.12500000000000 0.44626573431440 10.811 > 17 19 B 0.40417604962122 0.62500000000000 0.44626573431440 10.811 > 17 20 B 0.90417604962122 0.62500000000000 0.44626573431440 10.811 > 17 21 B 0.34582395037878 0.37500000000000 0.94626573431440 10.811 > 21 22 B 0.84582395037878 0.37500000000000 0.94626573431440 10.811 > 21 23 B 0.34582395037878 0.87500000000000 0.94626573431440 10.811 > 21 24 B 0.84582395037878 0.87500000000000 0.94626573431440 10.811 > 21 25 B 0.15417604962122 0.12500000000000 0.05373426568560 10.811 > 25 26 B 0.65417604962122 0.12500000000000 0.05373426568560 10.811 > 25 27 B 0.15417604962122 0.62500000000000 0.05373426568560 10.811 > 25 28 B 0.65417604962122 0.62500000000000 0.05373426568560 10.811 > 25 29 B 0.09582395037878 0.37500000000000 0.55373426568560 10.811 > 29 30 B 0.59582395037878 0.37500000000000 0.55373426568560 10.811 > 29 31 B 0.09582395037878 0.87500000000000 0.55373426568560 10.811 > 29 32 B 0.59582395037878 0.87500000000000 0.55373426568560 10.811 > 29 33 Sb 0.09360570160803 0.12500000000000 0.46038580886012 121.760 > 33 34 Sb 0.59360570160803 0.12500000000000 0.46038580886012 121.760 > 33 35 Sb 0.09360570160803 0.62500000000000 0.46038580886012 121.760 > 33 36 Sb 0.59360570160803 0.62500000000000 0.46038580886012 121.760 > 33 37 Sb 0.15639429839197 0.37500000000000 0.96038580886012 121.760 > 37 38 Sb 0.65639429839197 0.37500000000000 0.96038580886012 121.760 > 37 39 Sb 0.15639429839197 0.87500000000000 0.96038580886012 121.760 > 37 40 Sb 0.65639429839197 0.87500000000000 0.96038580886012 121.760 > 37 41 Sb 0.34360570160803 0.12500000000000 0.03961419113988 121.760 > 41 42 Sb 0.84360570160803 0.12500000000000 0.03961419113988 121.760 > 41 43 Sb 0.34360570160803 0.62500000000000 0.03961419113988 121.760 > 41 44 Sb 0.84360570160803 0.62500000000000 0.03961419113988 121.760 > 41 45 Sb 0.40639429839197 0.37500000000000 0.53961419113988 121.760 > 45 46 Sb 0.90639429839197 0.37500000000000 0.53961419113988 121.760 > 45 47 Sb 0.40639429839197 0.87500000000000 0.53961419113988 121.760 > 45 48 Sb 0.90639429839197 0.87500000000000 0.53961419113988 121.760 > 45 49 S 0.41657768674955 0.12500000000000 0.59822096222606 32.065 > 49 50 S 0.91657768674955 0.12500000000000 0.59822096222606 32.065 > 49 51 S 0.41657768674955 0.62500000000000 0.59822096222606 32.065 > 49 52 S 0.91657768674955 0.62500000000000 0.59822096222606 32.065 > 49 53 S 0.33342231325045 0.37500000000000 0.09822096222606 32.065 > 53 54 S 0.83342231325045 0.37500000000000 0.09822096222606 32.065 > 53 55 S 0.33342231325045 0.87500000000000 0.09822096222606 32.065 > 53 56 S 0.83342231325045 0.87500000000000 0.09822096222606 32.065 > 53 57 S 0.16657768674955 0.12500000000000 0.90177903777394 32.065 > 57 58 S 0.66657768674955 0.12500000000000 0.90177903777394 32.065 > 57 59 S 0.16657768674955 0.62500000000000 0.90177903777394 32.065 > 57 60 S 0.66657768674955 0.62500000000000 0.90177903777394 32.065 > 57 61 S 0.08342231325045 0.37500000000000 0.40177903777394 32.065 > 61 62 S 0.58342231325045 0.37500000000000 0.40177903777394 32.065 > 61 63 S 0.08342231325045 0.87500000000000 0.40177903777394 32.065 > 61 64 S 0.58342231325045 0.87500000000000 0.40177903777394 32.065 > 61 65 S 0.21416499624217 0.12500000000000 0.40734270998506 32.065 > 65 66 S 0.71416499624217 0.12500000000000 0.40734270998506 32.065 > 65 67 S 0.21416499624217 0.62500000000000 0.40734270998506 32.065 > 65 68 S 0.71416499624217 0.62500000000000 0.40734270998506 32.065 > 65 69 S 0.03583500375783 0.37500000000000 0.90734270998506 32.065 > 69 70 S 0.53583500375783 0.37500000000000 0.90734270998506 32.065 > 69 71 S 0.03583500375783 0.87500000000000 0.90734270998506 32.065 > 69 72 S 0.53583500375783 0.87500000000000 0.90734270998506 32.065 > 69 73 S 0.46416499624217 0.12500000000000 0.09265729001494 32.065 > 73 74 S 0.96416499624217 0.12500000000000 0.09265729001494 32.065 > 73 75 S 0.46416499624217 0.62500000000000 0.09265729001494 32.065 > 73 76 S 0.96416499624217 0.62500000000000 0.09265729001494 32.065 > 73 77 S 0.28583500375783 0.37500000000000 0.59265729001494 32.065 > 77 78 S 0.78583500375783 0.37500000000000 0.59265729001494 32.065 > 77 79 S 0.28583500375783 0.87500000000000 0.59265729001494 32.065 > 77 80 S 0.78583500375783 0.87500000000000 0.59265729001494 32.065 > 77 81 S 0.10393799894097 0.24985008629673 0.63325902392213 32.065 > 81 82 S 0.60393799894097 0.24985008629673 0.63325902392213 32.065 > 81 83 S 0.10393799894097 0.74985008629673 0.63325902392213 32.065 > 81 84 S 0.60393799894097 0.74985008629673 0.63325902392213 32.065 > 81 85 S 0.14606200105903 0.25014991370327 0.13325902392213 32.065 > 85 86 S 0.64606200105903 0.25014991370327 0.13325902392213 32.065 > 85 87 S 0.14606200105903 0.75014991370327 0.13325902392213 32.065 > 85 88 S 0.64606200105903 0.75014991370327 0.13325902392213 32.065 > 85 89 S 0.35393799894097 0.00014991370327 0.86674097607787 32.065 > 89 90 S 0.85393799894097 0.00014991370327 0.86674097607787 32.065 > 89 91 S 0.35393799894097 0.50014991370327 0.86674097607787 32.065 > 89 92 S 0.85393799894097 0.50014991370327 0.86674097607787 32.065 > 89 93 S 0.39606200105903 0.49985008629673 0.36674097607787 32.065 > 93 94 S 0.89606200105903 0.49985008629673 0.36674097607787 32.065 > 93 95 S 0.39606200105903 0.99985008629673 0.36674097607787 32.065 > 93 96 S 0.89606200105903 0.99985008629673 0.36674097607787 32.065 > 93 97 S 0.39606200105903 0.25014991370327 0.36674097607787 32.065 > 97 98 S 0.89606200105903 0.25014991370327 0.36674097607787 32.065 > 97 99 S 0.39606200105903 0.75014991370327 0.36674097607787 32.065 > 97 100 S 0.89606200105903 0.75014991370327 0.36674097607787 32.065 > 97 101 S 0.35393799894097 0.24985008629673 0.86674097607787 32.065 > 101 102 S 0.85393799894097 0.24985008629673 0.86674097607787 32.065 > 101 103 S 0.35393799894097 0.74985008629673 0.86674097607787 32.065 > 101 104 S 0.85393799894097 0.74985008629673 0.86674097607787 32.065 > 101 105 S 0.14606200105903 0.49985008629673 0.13325902392213 32.065 > 105 106 S 0.64606200105903 0.49985008629673 0.13325902392213 32.065 > 105 107 S 0.14606200105903 0.99985008629673 0.13325902392213 32.065 > 105 108 S 0.64606200105903 0.99985008629673 0.13325902392213 32.065 > 105 109 S 0.10393799894097 0.00014991370327 0.63325902392213 32.065 > 109 110 S 0.60393799894097 0.00014991370327 0.63325902392213 32.065 > 109 111 S 0.10393799894097 0.50014991370327 0.63325902392213 32.065 > 109 112 S 0.60393799894097 0.50014991370327 0.63325902392213 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9671242 0.0000000 0.0000000 0.0000000 7.9965834 0.0000000 0.0000000 0.0000000 5.3132962 -------------------------- Born effective charges -------------------------- 1 Ba 2.7441359 0.0000000 0.2314600 0.0000000 2.5011864 0.0000000 0.2629874 0.0000000 3.0772678 2 Ba 2.7441359 0.0000000 -0.2314600 0.0000000 2.5011864 0.0000000 -0.2629874 0.0000000 3.0772678 3 Ba 2.7441359 0.0000000 -0.2314600 0.0000000 2.5011864 0.0000000 -0.2629874 0.0000000 3.0772678 4 Ba 2.7441359 0.0000000 0.2314600 0.0000000 2.5011864 0.0000000 0.2629874 0.0000000 3.0772678 5 B 0.1281224 0.0000000 0.5167632 0.0000000 3.2279081 0.0000000 0.3094826 0.0000000 1.3685773 6 B 0.1281224 0.0000000 -0.5167632 0.0000000 3.2279081 0.0000000 -0.3094826 0.0000000 1.3685773 7 B 0.1281224 0.0000000 -0.5167632 0.0000000 3.2279081 0.0000000 -0.3094826 0.0000000 1.3685773 8 B 0.1281224 0.0000000 0.5167632 0.0000000 3.2279081 0.0000000 0.3094826 0.0000000 1.3685773 9 Sb 2.2400129 0.0000000 -0.5017803 0.0000000 5.0319907 0.0000000 -0.6295281 0.0000000 1.8635722 10 Sb 2.2400129 0.0000000 0.5017803 0.0000000 5.0319907 0.0000000 0.6295281 0.0000000 1.8635722 11 Sb 2.2400129 0.0000000 0.5017803 0.0000000 5.0319907 0.0000000 0.6295281 0.0000000 1.8635722 12 Sb 2.2400129 0.0000000 -0.5017803 0.0000000 5.0319907 0.0000000 -0.6295281 0.0000000 1.8635722 13 S -1.2436626 0.0000000 -0.2550367 0.0000000 -2.7495088 0.0000000 -0.0775463 0.0000000 -2.1432589 14 S -1.2436626 0.0000000 0.2550367 0.0000000 -2.7495088 0.0000000 0.0775463 0.0000000 -2.1432589 15 S -1.2436626 0.0000000 0.2550367 0.0000000 -2.7495088 0.0000000 0.0775463 0.0000000 -2.1432589 16 S -1.2436626 0.0000000 -0.2550367 0.0000000 -2.7495088 0.0000000 -0.0775463 0.0000000 -2.1432589 17 S -2.2500818 0.0000000 -0.0265670 0.0000000 -1.8820219 0.0000000 0.4655852 0.0000000 -1.5513624 18 S -2.2500818 0.0000000 0.0265670 0.0000000 -1.8820219 0.0000000 -0.4655852 0.0000000 -1.5513624 19 S -2.2500818 0.0000000 0.0265670 0.0000000 -1.8820219 0.0000000 -0.4655852 0.0000000 -1.5513624 20 S -2.2500818 0.0000000 -0.0265670 0.0000000 -1.8820219 0.0000000 0.4655852 0.0000000 -1.5513624 21 S -0.8092634 0.1867431 -0.0102996 -0.0361061 -3.0647772 -0.1622821 -0.1589233 0.3221333 -1.3073980 22 S -0.8092634 0.1867431 0.0102996 -0.0361061 -3.0647772 0.1622821 0.1589233 -0.3221333 -1.3073980 23 S -0.8092634 -0.1867431 0.0102996 0.0361061 -3.0647772 -0.1622821 0.1589233 0.3221333 -1.3073980 24 S -0.8092634 -0.1867431 -0.0102996 0.0361061 -3.0647772 0.1622821 -0.1589233 -0.3221333 -1.3073980 25 S -0.8092634 0.1867431 -0.0102996 -0.0361061 -3.0647772 -0.1622821 -0.1589233 0.3221333 -1.3073980 26 S -0.8092634 0.1867431 0.0102996 -0.0361061 -3.0647772 0.1622821 0.1589233 -0.3221333 -1.3073980 27 S -0.8092634 -0.1867431 0.0102996 0.0361061 -3.0647772 -0.1622821 0.1589233 0.3221333 -1.3073980 28 S -0.8092634 -0.1867431 -0.0102996 0.0361061 -3.0647772 0.1622821 -0.1589233 -0.3221333 -1.3073980 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (zzz) 0.00000003 (zzz) 0.00000003 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 8 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.47, Number of G-points: 295, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45 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 0.944 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.154 ( 0.000 0.000 0.000) 0.000 1.293 ( 0.000 0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 3.050 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.595 ( 0.000 0.000 0.000) 0.000 4.712 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 5.054 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.164 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.496 ( 0.000 0.000 0.000) 0.000 5.499 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.621 ( 0.000 0.000 0.000) 0.000 5.639 ( 0.000 0.000 0.000) 0.000 5.786 ( 0.000 0.000 0.000) 0.000 6.998 ( 0.000 0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.005 ( 0.000 0.000 0.000) 0.000 7.028 ( 0.000 0.000 0.000) 0.000 8.021 ( 0.000 0.000 0.000) 0.000 8.033 ( 0.000 0.000 0.000) 0.000 8.035 ( 0.000 0.000 0.000) 0.000 8.051 ( 0.000 0.000 0.000) 0.000 9.805 ( 0.000 0.000 0.000) 0.000 9.868 ( 0.000 0.000 0.000) 0.000 9.987 ( 0.000 0.000 0.000) 0.000 10.019 ( 0.000 0.000 0.000) 0.000 10.397 ( 0.000 0.000 0.000) 0.000 10.452 ( 0.000 0.000 0.000) 0.000 10.541 ( 0.000 0.000 0.000) 0.000 10.627 ( 0.000 0.000 0.000) 0.000 11.903 ( 0.000 0.000 0.000) 0.000 11.925 ( 0.000 0.000 0.000) 0.000 11.964 ( 0.000 0.000 0.000) 0.000 11.999 ( 0.000 0.000 0.000) 0.000 14.029 ( 0.000 0.000 0.000) 0.000 14.066 ( 0.000 0.000 0.000) 0.000 14.103 ( 0.000 0.000 0.000) 0.000 14.145 ( 0.000 0.000 0.000) 0.000 25.451 ( 0.000 0.000 0.000) 0.000 25.490 ( 0.000 0.000 0.000) 0.000 25.603 ( 0.000 0.000 0.000) 0.000 25.618 ( 0.000 0.000 0.000) 0.000 26.716 ( 0.000 0.000 0.000) 0.000 26.746 ( 0.000 0.000 0.000) 0.000 27.009 ( 0.000 0.000 0.000) 0.000 27.282 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 13.084 0.000 0.000) 13.084 0.338 ( 16.033 0.000 0.000) 16.033 0.617 ( 28.144 0.000 0.000) 28.144 0.914 ( -3.824 0.000 0.000) 3.824 1.071 ( 1.225 0.000 0.000) 1.225 1.084 ( -3.175 0.000 0.000) 3.175 1.130 ( -1.578 0.000 0.000) 1.578 1.308 ( 2.048 0.000 0.000) 2.048 1.310 ( -1.524 0.000 0.000) 1.524 1.377 ( 4.233 0.000 0.000) 4.233 1.384 ( -1.832 0.000 0.000) 1.832 1.569 ( 3.339 0.000 0.000) 3.339 1.578 ( -3.953 0.000 0.000) 3.953 1.590 ( -0.161 0.000 0.000) 0.161 1.664 ( -0.501 0.000 0.000) 0.501 1.779 ( 1.351 0.000 0.000) 1.351 1.826 ( -1.928 0.000 0.000) 1.928 2.012 ( -7.542 0.000 0.000) 7.542 2.037 ( -5.123 0.000 0.000) 5.123 2.102 ( 4.408 0.000 0.000) 4.408 2.172 ( 11.399 0.000 0.000) 11.399 2.207 ( -1.529 0.000 0.000) 1.529 2.213 ( 2.119 0.000 0.000) 2.119 2.605 ( -0.867 0.000 0.000) 0.867 2.739 ( -2.747 0.000 0.000) 2.747 2.852 ( -8.322 0.000 0.000) 8.322 3.014 ( 0.475 0.000 0.000) 0.475 3.039 ( -1.647 0.000 0.000) 1.647 3.603 ( -2.101 0.000 0.000) 2.101 3.640 ( -2.385 0.000 0.000) 2.385 3.742 ( 0.697 0.000 0.000) 0.697 3.763 ( 0.102 0.000 0.000) 0.102 3.788 ( -0.453 0.000 0.000) 0.453 3.857 ( 0.759 0.000 0.000) 0.759 3.897 ( -2.099 0.000 0.000) 2.099 3.930 ( -0.810 0.000 0.000) 0.810 4.502 ( 0.733 0.000 0.000) 0.733 4.505 ( 1.027 0.000 0.000) 1.027 4.614 ( 1.625 0.000 0.000) 1.625 4.701 ( -0.846 0.000 0.000) 0.846 4.788 ( 1.677 0.000 0.000) 1.677 4.874 ( 0.406 0.000 0.000) 0.406 5.111 ( 0.824 0.000 0.000) 0.824 5.166 ( 0.209 0.000 0.000) 0.209 5.186 ( -0.243 0.000 0.000) 0.243 5.203 ( -1.175 0.000 0.000) 1.175 5.496 ( -0.013 0.000 0.000) 0.013 5.499 ( -0.064 0.000 0.000) 0.064 5.562 ( 0.191 0.000 0.000) 0.191 5.607 ( -0.908 0.000 0.000) 0.908 5.670 ( 2.461 0.000 0.000) 2.461 5.871 ( -2.285 0.000 0.000) 2.285 6.998 ( 0.048 0.000 0.000) 0.048 7.003 ( 0.052 0.000 0.000) 0.052 7.004 ( 0.128 0.000 0.000) 0.128 7.026 ( -0.225 0.000 0.000) 0.225 8.021 ( 0.019 0.000 0.000) 0.019 8.028 ( -0.230 0.000 0.000) 0.230 8.040 ( 0.269 0.000 0.000) 0.269 8.051 ( -0.067 0.000 0.000) 0.067 9.811 ( 0.594 0.000 0.000) 0.594 9.860 ( -0.633 0.000 0.000) 0.633 10.015 ( 2.375 0.000 0.000) 2.375 10.163 ( -1.449 0.000 0.000) 1.449 10.480 ( 2.439 0.000 0.000) 2.439 10.551 ( 0.770 0.000 0.000) 0.770 10.639 ( 1.130 0.000 0.000) 1.130 10.735 ( -0.822 0.000 0.000) 0.822 11.924 ( 0.457 0.000 0.000) 0.457 11.929 ( 0.358 0.000 0.000) 0.358 11.968 ( 0.333 0.000 0.000) 0.333 11.998 ( -0.143 0.000 0.000) 0.143 14.032 ( 0.271 0.000 0.000) 0.271 14.061 ( -0.406 0.000 0.000) 0.406 14.107 ( 0.401 0.000 0.000) 0.401 14.141 ( -0.350 0.000 0.000) 0.350 25.453 ( 0.274 0.000 0.000) 0.274 25.485 ( -0.443 0.000 0.000) 0.443 25.605 ( 0.168 0.000 0.000) 0.168 25.617 ( -0.113 0.000 0.000) 0.113 26.732 ( 1.498 0.000 0.000) 1.498 26.767 ( 1.714 0.000 0.000) 1.714 27.012 ( 0.534 0.000 0.000) 0.534 27.267 ( -4.156 0.000 0.000) 4.156 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 11.974 0.000 0.000) 11.974 0.660 ( 14.734 0.000 0.000) 14.734 0.768 ( -9.654 0.000 0.000) 9.654 0.934 ( -10.857 0.000 0.000) 10.857 1.099 ( 1.241 0.000 0.000) 1.241 1.114 ( -0.297 0.000 0.000) 0.297 1.127 ( 19.162 0.000 0.000) 19.162 1.305 ( 0.893 0.000 0.000) 0.893 1.339 ( -2.173 0.000 0.000) 2.173 1.341 ( -1.260 0.000 0.000) 1.260 1.441 ( 1.734 0.000 0.000) 1.734 1.492 ( -3.457 0.000 0.000) 3.457 1.590 ( 0.255 0.000 0.000) 0.255 1.600 ( -0.256 0.000 0.000) 0.256 1.681 ( 3.243 0.000 0.000) 3.243 1.821 ( -9.661 0.000 0.000) 9.661 1.838 ( 3.144 0.000 0.000) 3.144 1.915 ( 9.593 0.000 0.000) 9.593 1.929 ( -5.096 0.000 0.000) 5.096 2.113 ( -7.838 0.000 0.000) 7.838 2.186 ( 3.323 0.000 0.000) 3.323 2.229 ( -0.662 0.000 0.000) 0.662 2.395 ( 9.645 0.000 0.000) 9.645 2.552 ( -4.966 0.000 0.000) 4.966 2.684 ( -1.775 0.000 0.000) 1.775 2.702 ( -4.350 0.000 0.000) 4.350 3.004 ( -0.831 0.000 0.000) 0.831 3.010 ( -0.756 0.000 0.000) 0.756 3.568 ( -0.638 0.000 0.000) 0.638 3.586 ( -2.169 0.000 0.000) 2.169 3.767 ( 0.338 0.000 0.000) 0.338 3.776 ( -0.552 0.000 0.000) 0.552 3.777 ( 2.547 0.000 0.000) 2.547 3.839 ( -3.175 0.000 0.000) 3.175 3.879 ( 1.285 0.000 0.000) 1.285 3.907 ( -1.320 0.000 0.000) 1.320 4.517 ( 0.557 0.000 0.000) 0.557 4.520 ( 0.311 0.000 0.000) 0.311 4.651 ( 1.745 0.000 0.000) 1.745 4.681 ( -1.133 0.000 0.000) 1.133 4.831 ( 2.194 0.000 0.000) 2.194 4.868 ( -1.111 0.000 0.000) 1.111 5.136 ( 1.536 0.000 0.000) 1.536 5.171 ( -1.743 0.000 0.000) 1.743 5.172 ( 0.347 0.000 0.000) 0.347 5.179 ( -0.368 0.000 0.000) 0.368 5.496 ( 0.024 0.000 0.000) 0.024 5.497 ( -0.071 0.000 0.000) 0.071 5.570 ( 0.618 0.000 0.000) 0.618 5.587 ( -0.949 0.000 0.000) 0.949 5.734 ( 3.526 0.000 0.000) 3.526 5.809 ( -3.504 0.000 0.000) 3.504 7.000 ( 0.088 0.000 0.000) 0.088 7.002 ( -0.100 0.000 0.000) 0.100 7.011 ( 0.390 0.000 0.000) 0.390 7.019 ( -0.377 0.000 0.000) 0.377 8.022 ( 0.067 0.000 0.000) 0.067 8.024 ( -0.148 0.000 0.000) 0.148 8.045 ( 0.215 0.000 0.000) 0.215 8.049 ( -0.140 0.000 0.000) 0.140 9.827 ( 0.859 0.000 0.000) 0.859 9.845 ( -0.805 0.000 0.000) 0.805 10.071 ( 2.736 0.000 0.000) 2.736 10.124 ( -2.288 0.000 0.000) 2.288 10.534 ( 2.273 0.000 0.000) 2.273 10.560 ( -0.200 0.000 0.000) 0.200 10.671 ( 1.806 0.000 0.000) 1.806 10.709 ( -1.692 0.000 0.000) 1.692 11.934 ( 0.363 0.000 0.000) 0.363 11.936 ( 0.165 0.000 0.000) 0.165 11.978 ( 0.633 0.000 0.000) 0.633 11.991 ( -0.541 0.000 0.000) 0.541 14.040 ( 0.468 0.000 0.000) 0.468 14.051 ( -0.547 0.000 0.000) 0.547 14.118 ( 0.617 0.000 0.000) 0.617 14.131 ( -0.587 0.000 0.000) 0.587 25.462 ( 0.512 0.000 0.000) 0.512 25.474 ( -0.613 0.000 0.000) 0.613 25.609 ( 0.224 0.000 0.000) 0.224 25.614 ( -0.194 0.000 0.000) 0.194 26.770 ( 1.812 0.000 0.000) 1.812 26.792 ( 0.071 0.000 0.000) 0.071 27.052 ( 3.700 0.000 0.000) 3.700 27.157 ( -5.827 0.000 0.000) 5.827 ======================= Grid point 5 (4/45) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( 0.000 15.640 0.000) 15.640 0.255 ( 0.000 14.165 0.000) 14.165 1.018 ( 0.000 27.108 0.000) 27.108 1.160 ( 0.000 3.940 0.000) 3.940 1.168 ( 0.000 20.163 0.000) 20.163 1.288 ( 0.000 4.393 0.000) 4.393 1.294 ( 0.000 15.087 0.000) 15.087 1.331 ( 0.000 16.202 0.000) 16.202 1.530 ( 0.000 21.919 0.000) 21.919 1.607 ( 0.000 -1.459 0.000) 1.459 1.640 ( 0.000 2.023 0.000) 2.023 1.660 ( 0.000 21.079 0.000) 21.079 1.683 ( 0.000 13.678 0.000) 13.678 1.768 ( 0.000 -0.016 0.000) 0.016 1.791 ( 0.000 11.615 0.000) 11.615 1.912 ( 0.000 8.859 0.000) 8.859 2.084 ( 0.000 15.809 0.000) 15.809 2.084 ( 0.000 -1.028 0.000) 1.028 2.137 ( 0.000 23.086 0.000) 23.086 2.199 ( 0.000 -0.165 0.000) 0.165 2.307 ( 0.000 23.894 0.000) 23.894 2.326 ( 0.000 15.140 0.000) 15.140 2.599 ( 0.000 -1.225 0.000) 1.225 2.777 ( 0.000 0.523 0.000) 0.523 2.877 ( 0.000 -0.006 0.000) 0.006 2.948 ( 0.000 -0.704 0.000) 0.704 3.035 ( 0.000 -1.370 0.000) 1.370 3.291 ( 0.000 -2.184 0.000) 2.184 3.612 ( 0.000 -1.369 0.000) 1.369 3.616 ( 0.000 -6.340 0.000) 6.340 3.659 ( 0.000 -8.576 0.000) 8.576 3.714 ( 0.000 4.127 0.000) 4.127 3.911 ( 0.000 4.199 0.000) 4.199 3.933 ( 0.000 -0.525 0.000) 0.525 4.025 ( 0.000 5.986 0.000) 5.986 4.036 ( 0.000 -4.655 0.000) 4.655 4.469 ( 0.000 -1.919 0.000) 1.919 4.482 ( 0.000 -0.834 0.000) 0.834 4.566 ( 0.000 -2.511 0.000) 2.511 4.574 ( 0.000 -1.044 0.000) 1.044 4.682 ( 0.000 -2.756 0.000) 2.756 4.708 ( 0.000 -5.312 0.000) 5.312 4.995 ( 0.000 -5.410 0.000) 5.410 5.042 ( 0.000 -4.945 0.000) 4.945 5.197 ( 0.000 2.531 0.000) 2.531 5.426 ( 0.000 -4.293 0.000) 4.293 5.436 ( 0.000 -4.566 0.000) 4.566 5.528 ( 0.000 -2.009 0.000) 2.009 5.665 ( 0.000 2.687 0.000) 2.687 5.685 ( 0.000 4.282 0.000) 4.282 5.701 ( 0.000 5.247 0.000) 5.247 5.803 ( 0.000 1.441 0.000) 1.441 7.123 ( 0.000 11.014 0.000) 11.014 7.139 ( 0.000 11.830 0.000) 11.830 7.146 ( 0.000 12.554 0.000) 12.554 7.389 ( 0.000 10.235 0.000) 10.235 8.146 ( 0.000 11.197 0.000) 11.197 8.157 ( 0.000 12.053 0.000) 12.053 8.167 ( 0.000 11.541 0.000) 11.541 8.511 ( 0.000 3.701 0.000) 3.701 9.781 ( 0.000 -2.373 0.000) 2.373 9.839 ( 0.000 -2.816 0.000) 2.816 9.933 ( 0.000 -5.236 0.000) 5.236 9.976 ( 0.000 -4.196 0.000) 4.196 10.348 ( 0.000 -4.477 0.000) 4.477 10.411 ( 0.000 -3.819 0.000) 3.819 10.503 ( 0.000 -3.645 0.000) 3.645 10.577 ( 0.000 -4.729 0.000) 4.729 11.874 ( 0.000 -2.625 0.000) 2.625 11.895 ( 0.000 -2.802 0.000) 2.802 11.931 ( 0.000 -3.124 0.000) 3.124 11.965 ( 0.000 -3.248 0.000) 3.248 13.978 ( 0.000 -4.934 0.000) 4.934 14.012 ( 0.000 -5.192 0.000) 5.192 14.045 ( 0.000 -5.500 0.000) 5.500 14.084 ( 0.000 -5.772 0.000) 5.772 25.490 ( 0.000 3.772 0.000) 3.772 25.550 ( 0.000 5.254 0.000) 5.254 25.638 ( 0.000 3.126 0.000) 3.126 26.371 ( 0.000 -5.931 0.000) 5.931 26.729 ( 0.000 -1.512 0.000) 1.512 26.751 ( 0.000 2.870 0.000) 2.870 26.976 ( 0.000 -3.150 0.000) 3.150 27.244 ( 0.000 -3.517 0.000) 3.517 ======================= Grid point 6 (5/45) ======================= q-point: ( 0.20 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 12.438 7.641 0.000) 14.597 0.634 ( 23.378 5.900 0.000) 24.111 1.027 ( -0.013 15.998 0.000) 15.998 1.157 ( -0.927 26.651 0.000) 26.667 1.157 ( -0.567 9.024 0.000) 9.042 1.316 ( 2.541 9.692 0.000) 10.020 1.334 ( 3.055 5.504 0.000) 6.295 1.350 ( 1.737 16.716 0.000) 16.806 1.496 ( -2.783 21.889 0.000) 22.065 1.550 ( -5.463 0.921 0.000) 5.540 1.612 ( -1.248 19.515 0.000) 19.554 1.633 ( -0.853 -1.700 0.000) 1.902 1.724 ( 2.159 3.594 0.000) 4.193 1.758 ( 3.432 14.614 0.000) 15.011 1.791 ( -2.113 15.259 0.000) 15.405 1.928 ( 0.032 18.092 0.000) 18.092 2.004 ( -6.555 0.908 0.000) 6.617 2.126 ( -0.582 19.744 0.000) 19.753 2.162 ( 6.329 4.961 0.000) 8.042 2.214 ( -0.143 5.157 0.000) 5.159 2.318 ( -0.896 14.918 0.000) 14.944 2.331 ( 1.960 20.948 0.000) 21.039 2.590 ( -0.906 -1.364 0.000) 1.637 2.673 ( -8.642 5.420 0.000) 10.201 2.844 ( -7.640 0.144 0.000) 7.641 2.857 ( -3.764 8.748 0.000) 9.523 3.033 ( -0.974 -0.500 0.000) 1.095 3.134 ( -9.896 11.542 0.000) 15.204 3.582 ( -2.382 -4.598 0.000) 5.179 3.592 ( -1.550 -0.861 0.000) 1.774 3.637 ( -2.908 -1.065 0.000) 3.097 3.650 ( -0.903 -8.587 0.000) 8.634 3.879 ( -2.071 2.600 0.000) 3.324 3.916 ( -1.484 -0.840 0.000) 1.706 3.948 ( -1.360 5.229 0.000) 5.403 4.008 ( -1.433 5.785 0.000) 5.960 4.459 ( 0.109 -3.186 0.000) 3.187 4.482 ( -0.119 -1.895 0.000) 1.899 4.583 ( 1.555 -2.750 0.000) 3.159 4.665 ( 0.083 -3.254 0.000) 3.255 4.710 ( 4.715 -7.057 0.000) 8.488 4.734 ( 2.013 -4.641 0.000) 5.059 5.022 ( 1.813 -6.293 0.000) 6.549 5.046 ( 0.345 -5.139 0.000) 5.150 5.211 ( 1.347 3.079 0.000) 3.361 5.418 ( -2.356 -1.617 0.000) 2.858 5.424 ( -0.115 -4.417 0.000) 4.418 5.475 ( -3.802 0.792 0.000) 3.884 5.620 ( -1.432 6.244 0.000) 6.407 5.658 ( -0.662 3.298 0.000) 3.363 5.721 ( 1.869 4.423 0.000) 4.802 5.842 ( 0.592 -0.476 0.000) 0.760 7.126 ( 0.254 11.040 0.000) 11.043 7.141 ( 0.250 12.028 0.000) 12.031 7.144 ( -0.230 12.375 0.000) 12.377 7.288 ( -6.422 15.566 0.000) 16.839 8.145 ( -0.035 11.426 0.000) 11.426 8.159 ( 0.135 11.824 0.000) 11.825 8.165 ( -0.169 11.578 0.000) 11.579 8.292 ( -9.831 16.119 0.000) 18.880 9.783 ( 0.376 -2.795 0.000) 2.820 9.828 ( -0.818 -3.160 0.000) 3.264 9.961 ( 2.272 -5.204 0.000) 5.678 10.058 ( 1.746 -8.391 0.000) 8.571 10.438 ( 2.298 -3.961 0.000) 4.579 10.481 ( 6.786 -10.833 0.000) 12.783 10.519 ( 2.234 -4.881 0.000) 5.368 10.587 ( 0.832 -4.925 0.000) 4.995 11.885 ( 0.761 -3.021 0.000) 3.116 11.899 ( 0.299 -2.852 0.000) 2.867 11.935 ( 0.357 -3.096 0.000) 3.116 11.964 ( -0.123 -3.229 0.000) 3.232 13.980 ( 0.252 -4.960 0.000) 4.966 14.007 ( -0.374 -5.160 0.000) 5.174 14.048 ( 0.321 -5.572 0.000) 5.581 14.078 ( -0.457 -5.809 0.000) 5.827 25.495 ( 0.389 3.845 0.000) 3.865 25.542 ( -0.729 4.919 0.000) 4.972 25.653 ( 1.395 4.200 0.000) 4.426 26.066 ( -18.135 14.696 0.000) 23.342 26.743 ( 0.493 1.472 0.000) 1.553 26.750 ( 1.700 -1.565 0.000) 2.311 26.979 ( 0.546 -3.109 0.000) 3.157 27.216 ( -3.339 -4.211 0.000) 5.374 ======================= Grid point 7 (6/45) ======================= q-point: ( 0.40 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 13.190 2.763 0.000) 13.476 0.903 ( -7.949 3.235 0.000) 8.582 1.028 ( 7.515 13.909 0.000) 15.809 1.124 ( -2.731 18.446 0.000) 18.647 1.226 ( 8.923 18.966 0.000) 20.960 1.359 ( -1.864 5.196 0.000) 5.521 1.384 ( 3.195 4.160 0.000) 5.245 1.397 ( 2.579 15.193 0.000) 15.410 1.449 ( -1.478 22.359 0.000) 22.408 1.454 ( -3.247 6.456 0.000) 7.227 1.609 ( 0.906 18.746 0.000) 18.768 1.645 ( 0.487 3.556 0.000) 3.589 1.680 ( -1.896 14.699 0.000) 14.821 1.766 ( -4.835 3.410 0.000) 5.917 1.887 ( -1.459 16.093 0.000) 16.159 1.889 ( 6.245 11.313 0.000) 12.922 1.914 ( 1.621 12.581 0.000) 12.685 2.080 ( -5.953 3.772 0.000) 7.047 2.191 ( -0.178 22.264 0.000) 22.264 2.225 ( -1.968 18.217 0.000) 18.323 2.338 ( 3.624 3.676 0.000) 5.162 2.366 ( 0.835 12.595 0.000) 12.622 2.532 ( -2.546 12.081 0.000) 12.346 2.554 ( -2.590 1.172 0.000) 2.843 2.723 ( -2.311 4.584 0.000) 5.134 2.753 ( -4.337 11.062 0.000) 11.881 3.012 ( -0.309 0.919 0.000) 0.969 3.031 ( -2.067 3.010 0.000) 3.652 3.567 ( -0.542 -0.316 0.000) 0.627 3.567 ( 0.043 -3.880 0.000) 3.880 3.601 ( -0.433 -4.968 0.000) 4.987 3.622 ( -1.612 -8.519 0.000) 8.670 3.862 ( 0.264 0.299 0.000) 0.399 3.882 ( -1.509 -0.950 0.000) 1.783 3.949 ( 0.826 5.651 0.000) 5.711 3.975 ( -1.588 5.668 0.000) 5.886 4.466 ( 0.425 -4.013 0.000) 4.036 4.475 ( -0.480 -3.582 0.000) 3.614 4.621 ( 1.811 -2.682 0.000) 3.236 4.651 ( -1.045 -2.643 0.000) 2.842 4.770 ( 1.139 -4.868 0.000) 4.999 4.771 ( 1.208 -6.532 0.000) 6.643 5.049 ( 0.716 -6.302 0.000) 6.343 5.053 ( 0.222 -5.681 0.000) 5.685 5.256 ( 3.023 4.568 0.000) 5.478 5.334 ( -4.403 5.492 0.000) 7.039 5.425 ( 0.205 -4.473 0.000) 4.477 5.435 ( -0.829 -3.842 0.000) 3.931 5.620 ( 0.747 4.176 0.000) 4.243 5.640 ( -1.026 3.743 0.000) 3.881 5.771 ( 2.652 3.184 0.000) 4.143 5.822 ( -2.051 1.467 0.000) 2.522 7.132 ( 0.291 11.368 0.000) 11.371 7.138 ( -0.285 11.927 0.000) 11.931 7.153 ( 1.069 12.651 0.000) 12.696 7.192 ( -2.918 14.356 0.000) 14.650 8.148 ( 0.365 11.961 0.000) 11.967 8.159 ( -0.488 11.977 0.000) 11.987 8.163 ( 0.306 11.623 0.000) 11.627 8.181 ( -2.166 13.201 0.000) 13.377 9.795 ( 0.722 -3.205 0.000) 3.286 9.811 ( -0.809 -3.360 0.000) 3.456 10.012 ( 2.347 -5.663 0.000) 6.130 10.053 ( -1.458 -6.623 0.000) 6.781 10.490 ( 2.194 -4.268 0.000) 4.798 10.515 ( -0.204 -4.507 0.000) 4.512 10.594 ( 1.938 -8.708 0.000) 8.921 10.604 ( 0.547 -5.948 0.000) 5.973 11.899 ( 0.515 -3.081 0.000) 3.124 11.904 ( 0.069 -2.975 0.000) 2.976 11.945 ( 0.620 -3.079 0.000) 3.141 11.957 ( -0.494 -3.156 0.000) 3.195 13.988 ( 0.435 -5.018 0.000) 5.037 13.998 ( -0.509 -5.091 0.000) 5.117 14.057 ( 0.499 -5.741 0.000) 5.763 14.068 ( -0.519 -5.874 0.000) 5.897 25.506 ( 0.727 4.071 0.000) 4.135 25.524 ( -0.906 4.435 0.000) 4.527 25.699 ( 3.251 7.263 0.000) 7.957 25.805 ( -7.732 12.758 0.000) 14.918 26.764 ( 1.208 -0.341 0.000) 1.255 26.777 ( 0.366 -1.330 0.000) 1.379 27.018 ( 3.522 -3.210 0.000) 4.765 27.117 ( -5.452 -3.661 0.000) 6.567 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 15.422 0.000) 15.422 0.626 ( 0.000 23.512 0.000) 23.512 1.163 ( 0.000 6.254 0.000) 6.254 1.250 ( 0.000 7.390 0.000) 7.390 1.384 ( 0.000 5.651 0.000) 5.651 1.470 ( 0.000 1.857 0.000) 1.857 1.578 ( 0.000 0.903 0.000) 0.903 1.590 ( 0.000 11.080 0.000) 11.080 1.702 ( 0.000 -4.291 0.000) 4.291 1.738 ( 0.000 4.308 0.000) 4.308 1.758 ( 0.000 16.671 0.000) 16.671 1.874 ( 0.000 10.459 0.000) 10.459 1.948 ( 0.000 4.040 0.000) 4.040 1.980 ( 0.000 12.282 0.000) 12.282 1.995 ( 0.000 9.495 0.000) 9.495 2.124 ( 0.000 6.121 0.000) 6.121 2.243 ( 0.000 5.784 0.000) 5.784 2.249 ( 0.000 20.836 0.000) 20.836 2.458 ( 0.000 15.446 0.000) 15.446 2.545 ( 0.000 3.493 0.000) 3.493 2.598 ( 0.000 7.373 0.000) 7.373 2.692 ( 0.000 13.368 0.000) 13.368 2.778 ( 0.000 11.812 0.000) 11.812 2.789 ( 0.000 0.274 0.000) 0.274 2.937 ( 0.000 10.328 0.000) 10.328 3.000 ( 0.000 9.143 0.000) 9.143 3.049 ( 0.000 8.082 0.000) 8.082 3.258 ( 0.000 -0.726 0.000) 0.726 3.481 ( 0.000 -6.635 0.000) 6.635 3.507 ( 0.000 -5.353 0.000) 5.353 3.583 ( 0.000 -1.568 0.000) 1.568 3.772 ( 0.000 -1.168 0.000) 1.168 3.930 ( 0.000 0.802 0.000) 0.802 3.955 ( 0.000 -0.307 0.000) 0.307 3.992 ( 0.000 3.733 0.000) 3.733 4.118 ( 0.000 2.969 0.000) 2.969 4.445 ( 0.000 0.458 0.000) 0.458 4.456 ( 0.000 -2.107 0.000) 2.107 4.506 ( 0.000 -3.141 0.000) 3.141 4.538 ( 0.000 -2.482 0.000) 2.482 4.608 ( 0.000 -2.700 0.000) 2.700 4.612 ( 0.000 -3.809 0.000) 3.809 4.864 ( 0.000 -6.657 0.000) 6.657 4.935 ( 0.000 -4.981 0.000) 4.981 5.251 ( 0.000 2.689 0.000) 2.689 5.361 ( 0.000 -1.978 0.000) 1.978 5.375 ( 0.000 -0.989 0.000) 0.989 5.493 ( 0.000 -1.372 0.000) 1.372 5.739 ( 0.000 4.141 0.000) 4.141 5.771 ( 0.000 3.837 0.000) 3.837 5.795 ( 0.000 3.727 0.000) 3.727 5.831 ( 0.000 1.131 0.000) 1.131 7.398 ( 0.000 15.136 0.000) 15.136 7.422 ( 0.000 15.100 0.000) 15.100 7.431 ( 0.000 14.718 0.000) 14.718 7.616 ( 0.000 10.688 0.000) 10.688 8.468 ( 0.000 19.444 0.000) 19.444 8.498 ( 0.000 19.667 0.000) 19.667 8.500 ( 0.000 20.333 0.000) 20.333 8.668 ( 0.000 12.069 0.000) 12.069 9.703 ( 0.000 -5.477 0.000) 5.477 9.750 ( 0.000 -6.121 0.000) 6.121 9.782 ( 0.000 -9.401 0.000) 9.401 9.846 ( 0.000 -8.740 0.000) 8.740 10.242 ( 0.000 -5.026 0.000) 5.026 10.313 ( 0.000 -5.267 0.000) 5.267 10.401 ( 0.000 -6.112 0.000) 6.112 10.452 ( 0.000 -7.083 0.000) 7.083 11.808 ( 0.000 -3.519 0.000) 3.519 11.823 ( 0.000 -3.882 0.000) 3.882 11.850 ( 0.000 -4.425 0.000) 4.425 11.879 ( 0.000 -4.786 0.000) 4.786 13.844 ( 0.000 -7.734 0.000) 7.734 13.870 ( 0.000 -8.171 0.000) 8.171 13.896 ( 0.000 -8.650 0.000) 8.650 13.926 ( 0.000 -9.306 0.000) 9.306 25.593 ( 0.000 6.067 0.000) 6.067 25.667 ( 0.000 5.483 0.000) 5.483 25.710 ( 0.000 3.494 0.000) 3.494 26.225 ( 0.000 -8.138 0.000) 8.138 26.695 ( 0.000 -1.566 0.000) 1.566 26.814 ( 0.000 3.232 0.000) 3.232 26.891 ( 0.000 -5.013 0.000) 5.013 27.153 ( 0.000 -5.029 0.000) 5.029 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 5.532 20.461 0.000) 21.196 0.794 ( 18.118 9.833 0.000) 20.614 1.146 ( -2.423 7.707 0.000) 8.079 1.272 ( 1.742 6.777 0.000) 6.997 1.403 ( 1.588 4.800 0.000) 5.056 1.487 ( -1.509 1.540 0.000) 2.156 1.571 ( -1.930 -2.738 0.000) 3.349 1.581 ( 0.772 4.365 0.000) 4.432 1.595 ( 0.233 10.370 0.000) 10.372 1.750 ( -0.465 15.306 0.000) 15.313 1.855 ( -1.441 11.638 0.000) 11.727 1.858 ( 4.238 5.947 0.000) 7.302 1.913 ( -4.518 2.756 0.000) 5.293 1.967 ( -0.314 11.050 0.000) 11.054 2.034 ( 3.475 5.838 0.000) 6.794 2.128 ( 1.230 8.225 0.000) 8.316 2.259 ( 0.264 7.527 0.000) 7.531 2.265 ( 1.656 19.663 0.000) 19.733 2.414 ( -3.780 13.591 0.000) 14.106 2.545 ( 0.008 -0.345 0.000) 0.345 2.584 ( -1.620 7.622 0.000) 7.792 2.674 ( -2.127 8.820 0.000) 9.073 2.737 ( -3.520 11.719 0.000) 12.236 2.753 ( -2.170 8.539 0.000) 8.811 2.961 ( 1.271 8.399 0.000) 8.495 2.969 ( -1.466 13.414 0.000) 13.494 3.068 ( 1.296 8.775 0.000) 8.870 3.261 ( -0.135 2.326 0.000) 2.330 3.473 ( -1.047 -5.720 0.000) 5.815 3.497 ( -1.007 -5.544 0.000) 5.634 3.569 ( -1.122 -1.754 0.000) 2.082 3.663 ( -7.954 0.631 0.000) 7.979 3.910 ( -1.672 1.005 0.000) 1.951 3.921 ( -2.340 2.321 0.000) 3.296 4.006 ( 0.826 2.280 0.000) 2.425 4.096 ( -1.775 2.746 0.000) 3.270 4.421 ( -1.141 0.215 0.000) 1.161 4.447 ( -1.242 -1.245 0.000) 1.758 4.510 ( 1.289 -4.338 0.000) 4.526 4.593 ( 2.812 -3.419 0.000) 4.426 4.605 ( 0.067 -4.312 0.000) 4.313 4.646 ( 2.415 -2.760 0.000) 3.668 4.883 ( 1.515 -6.761 0.000) 6.929 4.936 ( 0.029 -5.051 0.000) 5.051 5.268 ( 1.685 2.497 0.000) 3.013 5.357 ( -0.215 -1.994 0.000) 2.005 5.369 ( -0.491 -1.035 0.000) 1.145 5.472 ( -2.062 -0.751 0.000) 2.194 5.738 ( -0.256 4.269 0.000) 4.276 5.739 ( -1.745 4.759 0.000) 5.069 5.807 ( 1.116 3.471 0.000) 3.646 5.854 ( 0.989 0.932 0.000) 1.360 7.399 ( 0.179 14.955 0.000) 14.956 7.427 ( -0.357 14.738 0.000) 14.743 7.428 ( 0.608 15.267 0.000) 15.279 7.574 ( -3.497 12.437 0.000) 12.919 8.470 ( 0.167 19.444 0.000) 19.445 8.497 ( -0.056 19.743 0.000) 19.743 8.498 ( -0.105 20.269 0.000) 20.269 8.601 ( -4.880 15.974 0.000) 16.703 9.695 ( -0.365 -5.973 0.000) 5.984 9.727 ( -1.300 -7.038 0.000) 7.156 9.815 ( 2.068 -8.922 0.000) 9.158 9.871 ( 1.231 -10.177 0.000) 10.251 10.304 ( 4.814 -6.693 0.000) 8.244 10.336 ( 1.970 -5.450 0.000) 5.795 10.412 ( 0.957 -6.084 0.000) 6.159 10.459 ( 0.530 -7.112 0.000) 7.132 11.814 ( 0.498 -3.634 0.000) 3.668 11.826 ( 0.222 -3.904 0.000) 3.911 11.855 ( 0.400 -4.399 0.000) 4.418 11.879 ( -0.056 -4.741 0.000) 4.741 13.846 ( 0.183 -7.785 0.000) 7.787 13.867 ( -0.310 -8.136 0.000) 8.142 13.898 ( 0.190 -8.715 0.000) 8.717 13.921 ( -0.424 -9.197 0.000) 9.207 25.597 ( 0.450 6.030 0.000) 6.046 25.652 ( -1.020 5.338 0.000) 5.435 25.744 ( 2.937 4.096 0.000) 5.040 26.140 ( -7.327 -3.194 0.000) 7.993 26.714 ( 1.651 -1.665 0.000) 2.345 26.790 ( -1.645 2.822 0.000) 3.266 26.895 ( 0.661 -4.880 0.000) 4.925 27.117 ( -3.379 -5.202 0.000) 6.203 ======================= Grid point 12 (9/45) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 8.674 14.777 0.000) 17.135 1.017 ( -6.905 9.626 0.000) 11.847 1.170 ( 12.452 6.725 0.000) 14.152 1.296 ( -0.502 5.185 0.000) 5.209 1.427 ( -1.122 2.026 0.000) 2.316 1.431 ( 0.421 4.308 0.000) 4.329 1.559 ( -0.306 2.151 0.000) 2.173 1.582 ( -1.838 6.400 0.000) 6.659 1.688 ( 6.950 6.174 0.000) 9.296 1.751 ( 0.853 11.690 0.000) 11.721 1.795 ( -4.566 6.823 0.000) 8.210 1.813 ( -3.890 10.574 0.000) 11.267 1.921 ( 2.496 7.711 0.000) 8.105 1.958 ( -0.850 8.654 0.000) 8.696 2.102 ( 2.655 7.985 0.000) 8.415 2.151 ( -0.837 7.165 0.000) 7.214 2.245 ( 0.314 12.787 0.000) 12.791 2.293 ( -1.994 15.457 0.000) 15.586 2.369 ( 3.188 8.338 0.000) 8.926 2.489 ( -6.266 4.031 0.000) 7.451 2.567 ( 1.328 -0.773 0.000) 1.536 2.613 ( -2.979 3.278 0.000) 4.429 2.695 ( 0.213 17.510 0.000) 17.511 2.719 ( -1.457 15.952 0.000) 16.018 2.958 ( 0.256 11.890 0.000) 11.892 2.969 ( -0.419 8.790 0.000) 8.800 3.115 ( 3.646 13.243 0.000) 13.735 3.214 ( -4.782 12.174 0.000) 13.080 3.445 ( -0.267 -5.350 0.000) 5.357 3.468 ( -1.667 -5.838 0.000) 6.071 3.550 ( -0.483 -2.281 0.000) 2.331 3.558 ( -1.774 -2.255 0.000) 2.869 3.878 ( -1.003 1.548 0.000) 1.844 3.880 ( -1.229 2.310 0.000) 2.616 4.027 ( 1.228 2.378 0.000) 2.676 4.058 ( -1.728 2.493 0.000) 3.033 4.409 ( -0.059 -0.618 0.000) 0.621 4.420 ( -1.063 -1.148 0.000) 1.564 4.548 ( 1.959 -4.355 0.000) 4.775 4.582 ( -1.248 -4.053 0.000) 4.240 4.657 ( 2.061 -4.329 0.000) 4.795 4.676 ( 0.281 -3.545 0.000) 3.556 4.914 ( 1.252 -6.424 0.000) 6.545 4.932 ( -0.493 -5.572 0.000) 5.594 5.320 ( 2.924 1.761 0.000) 3.414 5.356 ( -0.804 -0.943 0.000) 1.239 5.360 ( 0.732 -1.618 0.000) 1.776 5.411 ( -3.523 0.386 0.000) 3.544 5.720 ( -0.066 4.979 0.000) 4.980 5.728 ( -0.582 4.613 0.000) 4.650 5.835 ( 1.437 2.683 0.000) 3.044 5.858 ( -0.556 1.614 0.000) 1.707 7.406 ( 0.483 14.748 0.000) 14.755 7.417 ( -0.531 14.740 0.000) 14.750 7.449 ( 1.597 15.357 0.000) 15.440 7.499 ( -3.215 14.646 0.000) 14.995 8.480 ( 0.934 19.429 0.000) 19.452 8.496 ( -0.047 20.010 0.000) 20.010 8.496 ( -0.048 20.029 0.000) 20.029 8.517 ( -2.857 18.866 0.000) 19.081 9.694 ( 0.263 -6.795 0.000) 6.800 9.705 ( -0.781 -7.171 0.000) 7.214 9.854 ( 1.590 -9.566 0.000) 9.697 9.877 ( -0.534 -10.277 0.000) 10.291 10.378 ( 1.623 -6.016 0.000) 6.231 10.383 ( 1.755 -7.255 0.000) 7.464 10.438 ( 1.609 -6.686 0.000) 6.877 10.463 ( -0.402 -7.250 0.000) 7.261 11.825 ( 0.439 -3.829 0.000) 3.854 11.830 ( 0.014 -3.923 0.000) 3.923 11.865 ( 0.554 -4.428 0.000) 4.463 11.875 ( -0.355 -4.592 0.000) 4.606 13.851 ( 0.334 -7.904 0.000) 7.911 13.859 ( -0.411 -8.036 0.000) 8.046 13.903 ( 0.328 -8.875 0.000) 8.881 13.911 ( -0.442 -9.041 0.000) 9.051 25.611 ( 0.821 5.893 0.000) 5.950 25.630 ( -1.018 5.620 0.000) 5.712 25.830 ( 5.408 4.542 0.000) 7.063 25.970 ( -7.963 3.009 0.000) 8.513 26.747 ( 1.203 -1.276 0.000) 1.754 26.765 ( -0.766 0.542 0.000) 0.938 26.933 ( 3.290 -4.795 0.000) 5.815 27.025 ( -5.016 -5.074 0.000) 7.135 ======================= Grid point 15 (10/45) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 0.000 15.520 0.000) 15.520 1.118 ( 0.000 23.366 0.000) 23.366 1.289 ( 0.000 1.996 0.000) 1.996 1.435 ( 0.000 8.809 0.000) 8.809 1.515 ( 0.000 6.978 0.000) 6.978 1.531 ( 0.000 4.357 0.000) 4.357 1.585 ( 0.000 1.326 0.000) 1.326 1.665 ( 0.000 1.964 0.000) 1.964 1.710 ( 0.000 0.753 0.000) 0.753 1.788 ( 0.000 0.922 0.000) 0.922 1.955 ( 0.000 5.142 0.000) 5.142 1.972 ( 0.000 0.449 0.000) 0.449 1.988 ( 0.000 1.907 0.000) 1.907 2.107 ( 0.000 0.779 0.000) 0.779 2.149 ( 0.000 5.506 0.000) 5.506 2.214 ( 0.000 1.824 0.000) 1.824 2.384 ( 0.000 6.258 0.000) 6.258 2.537 ( 0.000 -0.205 0.000) 0.205 2.586 ( 0.000 10.764 0.000) 10.764 2.605 ( 0.000 -5.158 0.000) 5.158 2.666 ( 0.000 4.504 0.000) 4.504 2.733 ( 0.000 -8.356 0.000) 8.356 2.769 ( 0.000 0.300 0.000) 0.300 2.771 ( 0.000 -1.652 0.000) 1.652 3.237 ( 0.000 8.313 0.000) 8.313 3.238 ( 0.000 10.839 0.000) 10.839 3.251 ( 0.000 -0.279 0.000) 0.279 3.259 ( 0.000 4.791 0.000) 4.791 3.377 ( 0.000 -1.094 0.000) 1.094 3.495 ( 0.000 4.092 0.000) 4.092 3.553 ( 0.000 -0.624 0.000) 0.624 3.668 ( 0.000 -6.819 0.000) 6.819 3.979 ( 0.000 3.812 0.000) 3.812 4.022 ( 0.000 4.036 0.000) 4.036 4.057 ( 0.000 2.347 0.000) 2.347 4.135 ( 0.000 -1.540 0.000) 1.540 4.402 ( 0.000 -1.914 0.000) 1.914 4.445 ( 0.000 -2.750 0.000) 2.750 4.488 ( 0.000 -1.849 0.000) 1.849 4.510 ( 0.000 4.497 0.000) 4.497 4.540 ( 0.000 -1.962 0.000) 1.962 4.642 ( 0.000 5.150 0.000) 5.150 4.748 ( 0.000 -4.859 0.000) 4.859 4.849 ( 0.000 -3.851 0.000) 3.851 5.302 ( 0.000 2.169 0.000) 2.169 5.341 ( 0.000 -0.313 0.000) 0.313 5.389 ( 0.000 1.955 0.000) 1.955 5.468 ( 0.000 -1.305 0.000) 1.305 5.814 ( 0.000 2.967 0.000) 2.967 5.828 ( 0.000 1.731 0.000) 1.731 5.845 ( 0.000 0.282 0.000) 0.282 5.847 ( 0.000 1.436 0.000) 1.436 7.697 ( 0.000 13.014 0.000) 13.014 7.714 ( 0.000 12.442 0.000) 12.442 7.716 ( 0.000 12.324 0.000) 12.324 7.799 ( 0.000 7.135 0.000) 7.135 8.863 ( 0.000 17.668 0.000) 17.668 8.885 ( 0.000 16.700 0.000) 16.700 8.901 ( 0.000 17.337 0.000) 17.337 8.952 ( 0.000 13.737 0.000) 13.737 9.563 ( 0.000 -7.739 0.000) 7.739 9.570 ( 0.000 -10.711 0.000) 10.711 9.589 ( 0.000 -9.430 0.000) 9.430 9.637 ( 0.000 -10.921 0.000) 10.921 10.175 ( 0.000 -1.287 0.000) 1.287 10.229 ( 0.000 -2.365 0.000) 2.365 10.277 ( 0.000 -5.602 0.000) 5.602 10.314 ( 0.000 -5.928 0.000) 5.928 11.748 ( 0.000 -2.037 0.000) 2.037 11.754 ( 0.000 -2.570 0.000) 2.570 11.769 ( 0.000 -3.241 0.000) 3.241 11.788 ( 0.000 -3.842 0.000) 3.842 13.696 ( 0.000 -5.869 0.000) 5.869 13.713 ( 0.000 -6.453 0.000) 6.453 13.727 ( 0.000 -7.079 0.000) 7.079 13.741 ( 0.000 -7.948 0.000) 7.948 25.729 ( 0.000 7.241 0.000) 7.241 25.753 ( 0.000 2.868 0.000) 2.868 25.766 ( 0.000 1.907 0.000) 1.907 26.053 ( 0.000 -8.566 0.000) 8.566 26.678 ( 0.000 0.161 0.000) 0.161 26.787 ( 0.000 -4.830 0.000) 4.830 26.882 ( 0.000 3.519 0.000) 3.519 27.051 ( 0.000 -4.890 0.000) 4.890 ======================= Grid point 16 (11/45) ======================= q-point: ( 0.20 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 11.696 11.631 0.000) 16.495 1.136 ( 1.784 21.786 0.000) 21.858 1.334 ( 3.667 5.473 0.000) 6.588 1.430 ( -0.725 6.812 0.000) 6.851 1.512 ( -5.856 2.008 0.000) 6.191 1.528 ( 1.368 7.421 0.000) 7.546 1.557 ( 1.770 4.378 0.000) 4.722 1.656 ( 2.368 3.389 0.000) 4.135 1.697 ( -1.683 0.384 0.000) 1.726 1.879 ( 5.001 -2.395 0.000) 5.545 1.954 ( 0.590 5.976 0.000) 6.005 1.957 ( -1.247 1.987 0.000) 2.346 1.985 ( -0.727 2.377 0.000) 2.486 2.107 ( 0.119 0.671 0.000) 0.682 2.131 ( -1.535 5.654 0.000) 5.859 2.218 ( 0.003 1.077 0.000) 1.077 2.410 ( 1.590 5.834 0.000) 6.046 2.524 ( -0.374 -0.386 0.000) 0.537 2.578 ( -0.642 9.486 0.000) 9.507 2.589 ( -1.388 -3.350 0.000) 3.626 2.598 ( -5.002 4.350 0.000) 6.629 2.726 ( -0.228 -7.712 0.000) 7.716 2.735 ( -2.679 1.908 0.000) 3.289 2.789 ( 0.244 -2.893 0.000) 2.903 3.231 ( -0.393 8.695 0.000) 8.704 3.250 ( 0.560 11.035 0.000) 11.049 3.273 ( 1.340 4.073 0.000) 4.288 3.282 ( 2.790 1.194 0.000) 3.035 3.372 ( -0.327 -2.567 0.000) 2.588 3.477 ( -1.696 3.760 0.000) 4.125 3.534 ( -1.509 -0.548 0.000) 1.605 3.617 ( -4.372 -4.375 0.000) 6.185 3.966 ( -1.029 4.125 0.000) 4.252 3.995 ( -2.101 4.144 0.000) 4.646 4.053 ( -0.212 1.707 0.000) 1.720 4.114 ( -1.715 -1.118 0.000) 2.047 4.418 ( 1.162 -1.996 0.000) 2.309 4.437 ( -0.280 -2.056 0.000) 2.075 4.462 ( -1.324 1.824 0.000) 2.254 4.526 ( -0.854 -3.389 0.000) 3.495 4.559 ( 2.860 2.066 0.000) 3.528 4.658 ( 0.937 3.994 0.000) 4.102 4.766 ( 1.565 -4.899 0.000) 5.143 4.850 ( -0.029 -3.756 0.000) 3.756 5.311 ( 0.985 1.690 0.000) 1.956 5.339 ( -0.074 -0.202 0.000) 0.215 5.380 ( -0.816 1.713 0.000) 1.897 5.453 ( -1.466 -1.203 0.000) 1.897 5.812 ( -0.732 2.569 0.000) 2.671 5.815 ( -0.020 3.096 0.000) 3.096 5.855 ( 0.661 1.236 0.000) 1.402 5.864 ( 0.959 -0.049 0.000) 0.960 7.695 ( -0.086 12.944 0.000) 12.944 7.713 ( -0.303 12.360 0.000) 12.364 7.721 ( 0.542 12.269 0.000) 12.281 7.785 ( -1.190 8.157 0.000) 8.243 8.863 ( 0.042 17.545 0.000) 17.545 8.884 ( -0.072 16.570 0.000) 16.570 8.900 ( -0.112 17.409 0.000) 17.410 8.933 ( -1.588 15.171 0.000) 15.254 9.547 ( -1.123 -7.978 0.000) 8.056 9.549 ( -1.162 -9.670 0.000) 9.739 9.613 ( 1.326 -10.715 0.000) 10.797 9.647 ( 0.514 -11.384 0.000) 11.395 10.212 ( 3.054 -2.185 0.000) 3.755 10.248 ( 1.580 -2.599 0.000) 3.042 10.291 ( 1.194 -5.326 0.000) 5.458 10.323 ( 0.672 -5.749 0.000) 5.788 11.752 ( 0.344 -2.111 0.000) 2.139 11.757 ( 0.238 -2.537 0.000) 2.548 11.773 ( 0.393 -3.258 0.000) 3.282 11.789 ( 0.062 -3.771 0.000) 3.771 13.697 ( 0.078 -5.931 0.000) 5.931 13.710 ( -0.225 -6.394 0.000) 6.397 13.727 ( 0.065 -7.154 0.000) 7.155 13.738 ( -0.221 -7.827 0.000) 7.830 25.730 ( 0.165 6.977 0.000) 6.979 25.744 ( -0.340 3.607 0.000) 3.623 25.800 ( 2.607 1.240 0.000) 2.887 26.026 ( -2.525 -7.009 0.000) 7.450 26.695 ( 1.542 0.008 0.000) 1.543 26.796 ( 0.955 -4.610 0.000) 4.707 26.851 ( -2.666 3.242 0.000) 4.198 27.014 ( -3.403 -4.873 0.000) 5.944 ======================= Grid point 17 (12/45) ======================= q-point: ( 0.40 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 3.572 17.601 0.000) 17.960 1.225 ( 4.311 8.562 0.000) 9.586 1.382 ( -1.087 13.196 0.000) 13.240 1.402 ( -1.784 4.597 0.000) 4.931 1.461 ( 5.578 0.802 0.000) 5.635 1.560 ( 0.682 7.814 0.000) 7.844 1.589 ( 0.609 3.782 0.000) 3.830 1.624 ( -5.085 0.388 0.000) 5.100 1.768 ( 7.790 2.766 0.000) 8.267 1.919 ( -4.575 2.668 0.000) 5.296 1.925 ( 0.607 2.871 0.000) 2.935 1.942 ( -1.828 4.294 0.000) 4.667 2.017 ( 4.092 1.923 0.000) 4.522 2.086 ( -2.697 4.117 0.000) 4.922 2.125 ( 2.006 -0.982 0.000) 2.233 2.189 ( -3.078 -1.889 0.000) 3.611 2.432 ( 1.560 5.904 0.000) 6.106 2.496 ( -4.320 5.353 0.000) 6.879 2.545 ( 1.000 -0.073 0.000) 1.003 2.562 ( -0.880 5.961 0.000) 6.025 2.585 ( 2.437 2.648 0.000) 3.599 2.662 ( -4.065 2.498 0.000) 4.771 2.738 ( 1.333 -6.342 0.000) 6.481 2.773 ( -1.629 -4.490 0.000) 4.776 3.229 ( 0.342 9.590 0.000) 9.596 3.245 ( -0.918 10.737 0.000) 10.776 3.313 ( 2.426 1.535 0.000) 2.871 3.349 ( 2.134 1.665 0.000) 2.707 3.364 ( 0.276 -1.691 0.000) 1.713 3.427 ( -3.073 2.898 0.000) 4.224 3.508 ( -0.632 -0.076 0.000) 0.637 3.528 ( -3.038 -0.522 0.000) 3.083 3.948 ( -0.469 4.586 0.000) 4.610 3.956 ( -1.313 4.495 0.000) 4.683 4.056 ( 0.605 0.385 0.000) 0.717 4.078 ( -1.513 -0.515 0.000) 1.598 4.424 ( 0.162 0.492 0.000) 0.519 4.437 ( -1.055 1.887 0.000) 2.162 4.463 ( 1.971 -3.375 0.000) 3.908 4.501 ( -1.545 -3.438 0.000) 3.769 4.619 ( 2.651 1.549 0.000) 3.071 4.659 ( -1.020 2.464 0.000) 2.667 4.805 ( 1.943 -4.571 0.000) 4.967 4.839 ( -1.163 -3.958 0.000) 4.125 5.338 ( 0.987 0.631 0.000) 1.172 5.353 ( 2.117 0.225 0.000) 2.129 5.359 ( -1.101 1.114 0.000) 1.566 5.408 ( -2.695 -0.630 0.000) 2.767 5.806 ( 0.108 3.378 0.000) 3.380 5.811 ( -0.318 3.393 0.000) 3.408 5.870 ( 0.638 0.639 0.000) 0.903 5.876 ( 0.114 0.031 0.000) 0.118 7.696 ( 0.271 12.727 0.000) 12.729 7.705 ( -0.460 12.479 0.000) 12.488 7.735 ( 0.866 11.619 0.000) 11.651 7.758 ( -1.299 10.166 0.000) 10.249 8.867 ( 0.421 17.070 0.000) 17.076 8.879 ( -0.528 16.281 0.000) 16.290 8.898 ( -0.016 17.576 0.000) 17.576 8.904 ( -0.817 17.381 0.000) 17.401 9.530 ( -0.398 -8.573 0.000) 8.583 9.531 ( -0.492 -9.136 0.000) 9.149 9.636 ( 0.919 -11.532 0.000) 11.569 9.649 ( -0.297 -11.780 0.000) 11.784 10.271 ( 1.921 -3.347 0.000) 3.859 10.279 ( 0.953 -3.155 0.000) 3.296 10.317 ( 1.112 -4.968 0.000) 5.091 10.331 ( -0.116 -5.316 0.000) 5.317 11.760 ( 0.269 -2.281 0.000) 2.297 11.761 ( 0.096 -2.441 0.000) 2.443 11.782 ( 0.416 -3.361 0.000) 3.387 11.788 ( -0.145 -3.574 0.000) 3.577 13.700 ( 0.185 -6.079 0.000) 6.082 13.705 ( -0.272 -6.250 0.000) 6.256 13.730 ( 0.134 -7.341 0.000) 7.342 13.733 ( -0.230 -7.580 0.000) 7.584 25.735 ( 0.222 6.181 0.000) 6.185 25.739 ( -0.187 4.938 0.000) 4.942 25.869 ( 3.957 -0.463 0.000) 3.984 25.955 ( -4.059 -3.526 0.000) 5.376 26.736 ( 2.269 0.324 0.000) 2.292 26.789 ( -2.909 1.894 0.000) 3.471 26.837 ( 3.232 -4.386 0.000) 5.449 26.924 ( -4.743 -4.657 0.000) 6.647 ======================= Grid point 20 (13/45) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 0.000 -12.035 0.000) 12.035 1.161 ( 0.000 12.035 0.000) 12.035 1.472 ( 0.000 -8.398 0.000) 8.398 1.472 ( 0.000 8.398 0.000) 8.398 1.607 ( 0.000 -1.738 0.000) 1.738 1.607 ( 0.000 1.738 0.000) 1.738 1.649 ( 0.000 -5.794 0.000) 5.794 1.649 ( 0.000 5.794 0.000) 5.794 1.760 ( 0.000 -4.496 0.000) 4.496 1.760 ( 0.000 4.496 0.000) 4.496 1.986 ( 0.000 -1.231 0.000) 1.231 1.986 ( 0.000 1.231 0.000) 1.231 2.045 ( 0.000 -5.007 0.000) 5.007 2.045 ( 0.000 5.007 0.000) 5.007 2.215 ( 0.000 -1.413 0.000) 1.413 2.215 ( 0.000 1.413 0.000) 1.413 2.488 ( 0.000 -4.616 0.000) 4.616 2.488 ( 0.000 4.616 0.000) 4.616 2.582 ( 0.000 -4.632 0.000) 4.632 2.582 ( 0.000 4.632 0.000) 4.632 2.676 ( 0.000 -0.699 0.000) 0.699 2.676 ( 0.000 0.699 0.000) 0.699 2.777 ( 0.000 -1.067 0.000) 1.067 2.777 ( 0.000 1.067 0.000) 1.067 3.259 ( 0.000 -1.438 0.000) 1.438 3.259 ( 0.000 1.438 0.000) 1.438 3.296 ( 0.000 -0.405 0.000) 0.405 3.296 ( 0.000 0.405 0.000) 0.405 3.517 ( 0.000 -8.443 0.000) 8.443 3.517 ( 0.000 8.443 0.000) 8.443 3.556 ( 0.000 -0.635 0.000) 0.635 3.556 ( 0.000 0.635 0.000) 0.635 4.067 ( 0.000 -4.458 0.000) 4.458 4.067 ( 0.000 4.458 0.000) 4.458 4.074 ( 0.000 -0.896 0.000) 0.896 4.074 ( 0.000 0.896 0.000) 0.896 4.401 ( 0.000 -1.435 0.000) 1.435 4.401 ( 0.000 1.435 0.000) 1.435 4.482 ( 0.000 -1.327 0.000) 1.327 4.482 ( 0.000 1.327 0.000) 1.327 4.646 ( 0.000 -5.827 0.000) 5.827 4.646 ( 0.000 5.827 0.000) 5.827 4.759 ( 0.000 -5.371 0.000) 5.371 4.759 ( 0.000 5.371 0.000) 5.371 5.333 ( 0.000 -0.827 0.000) 0.827 5.333 ( 0.000 0.827 0.000) 0.827 5.434 ( 0.000 -2.099 0.000) 2.099 5.434 ( 0.000 2.099 0.000) 2.099 5.846 ( 0.000 -0.236 0.000) 0.236 5.846 ( 0.000 0.236 0.000) 0.236 5.853 ( 0.000 -0.820 0.000) 0.820 5.853 ( 0.000 0.820 0.000) 0.820 7.850 ( 0.000 -0.530 0.000) 0.530 7.850 ( 0.000 0.530 0.000) 0.530 7.868 ( 0.000 -1.659 0.000) 1.659 7.868 ( 0.000 1.659 0.000) 1.659 9.099 ( 0.000 -1.888 0.000) 1.888 9.099 ( 0.000 1.888 0.000) 1.888 9.104 ( 0.000 -2.295 0.000) 2.295 9.104 ( 0.000 2.295 0.000) 2.295 9.436 ( 0.000 -1.611 0.000) 1.611 9.436 ( 0.000 1.611 0.000) 1.611 9.473 ( 0.000 -2.365 0.000) 2.365 9.473 ( 0.000 2.365 0.000) 2.365 10.191 ( 0.000 -2.685 0.000) 2.685 10.191 ( 0.000 2.685 0.000) 2.685 10.229 ( 0.000 -2.265 0.000) 2.265 10.229 ( 0.000 2.265 0.000) 2.265 11.731 ( 0.000 -0.363 0.000) 0.363 11.731 ( 0.000 0.363 0.000) 0.363 11.737 ( 0.000 -1.013 0.000) 1.013 11.737 ( 0.000 1.013 0.000) 1.013 13.642 ( 0.000 -1.135 0.000) 1.135 13.642 ( 0.000 1.135 0.000) 1.135 13.645 ( 0.000 -0.369 0.000) 0.369 13.645 ( 0.000 0.369 0.000) 0.369 25.784 ( 0.000 -0.248 0.000) 0.248 25.784 ( 0.000 0.248 0.000) 0.248 25.884 ( 0.000 -8.077 0.000) 8.077 25.884 ( 0.000 8.077 0.000) 8.077 26.708 ( 0.000 -2.806 0.000) 2.806 26.708 ( 0.000 2.806 0.000) 2.806 26.959 ( 0.000 -4.170 0.000) 4.170 26.959 ( 0.000 4.170 0.000) 4.170 ======================= Grid point 22 (14/45) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 6.580 -9.769 0.000) 11.778 1.241 ( 6.580 9.769 0.000) 11.778 1.458 ( -1.184 -6.926 0.000) 7.026 1.458 ( -1.184 6.926 0.000) 7.026 1.617 ( 0.960 -1.753 0.000) 1.999 1.617 ( 0.960 1.753 0.000) 1.999 1.652 ( 0.163 -4.147 0.000) 4.150 1.652 ( 0.163 4.147 0.000) 4.150 1.768 ( 1.143 -8.115 0.000) 8.195 1.768 ( 1.143 8.115 0.000) 8.195 1.987 ( -0.190 -1.409 0.000) 1.422 1.987 ( -0.190 1.409 0.000) 1.422 2.057 ( 1.000 -4.648 0.000) 4.755 2.057 ( 1.000 4.648 0.000) 4.755 2.203 ( -1.509 -2.013 0.000) 2.516 2.203 ( -1.509 2.013 0.000) 2.516 2.498 ( 0.756 -3.299 0.000) 3.384 2.498 ( 0.756 3.299 0.000) 3.384 2.577 ( 0.332 -4.605 0.000) 4.617 2.577 ( 0.332 4.605 0.000) 4.617 2.638 ( -3.086 -1.299 0.000) 3.348 2.638 ( -3.086 1.299 0.000) 3.348 2.762 ( -1.623 -0.673 0.000) 1.757 2.762 ( -1.623 0.673 0.000) 1.757 3.284 ( 1.926 -1.407 0.000) 2.386 3.284 ( 1.926 1.407 0.000) 2.386 3.297 ( 0.121 -0.538 0.000) 0.552 3.297 ( 0.121 0.538 0.000) 0.552 3.498 ( -1.551 -7.643 0.000) 7.798 3.498 ( -1.551 7.643 0.000) 7.798 3.537 ( -1.581 -1.019 0.000) 1.881 3.537 ( -1.581 1.019 0.000) 1.881 4.055 ( -0.981 -4.193 0.000) 4.306 4.055 ( -0.981 4.193 0.000) 4.306 4.056 ( -1.341 -1.528 0.000) 2.033 4.056 ( -1.341 1.528 0.000) 2.033 4.406 ( 0.566 -0.870 0.000) 1.039 4.406 ( 0.566 0.870 0.000) 1.039 4.477 ( -0.564 -1.241 0.000) 1.363 4.477 ( -0.564 1.241 0.000) 1.363 4.663 ( 1.621 -5.765 0.000) 5.988 4.663 ( 1.621 5.765 0.000) 5.988 4.763 ( 0.101 -5.155 0.000) 5.156 4.763 ( 0.101 5.155 0.000) 5.156 5.334 ( 0.277 -0.553 0.000) 0.618 5.334 ( 0.277 0.553 0.000) 0.618 5.421 ( -1.221 -1.965 0.000) 2.314 5.421 ( -1.221 1.965 0.000) 2.314 5.850 ( 0.353 -1.312 0.000) 1.359 5.850 ( 0.353 1.312 0.000) 1.359 5.857 ( 0.281 -0.982 0.000) 1.022 5.857 ( 0.281 0.982 0.000) 1.022 7.851 ( 0.068 -0.841 0.000) 0.844 7.851 ( 0.068 0.841 0.000) 0.844 7.865 ( -0.258 -1.561 0.000) 1.582 7.865 ( -0.258 1.561 0.000) 1.582 9.097 ( -0.124 -2.042 0.000) 2.046 9.097 ( -0.124 2.042 0.000) 2.046 9.101 ( -0.248 -2.183 0.000) 2.197 9.101 ( -0.248 2.183 0.000) 2.197 9.436 ( 0.053 -2.910 0.000) 2.911 9.436 ( 0.053 2.910 0.000) 2.911 9.465 ( -0.663 -3.585 0.000) 3.645 9.465 ( -0.663 3.585 0.000) 3.645 10.213 ( 1.881 -2.128 0.000) 2.840 10.213 ( 1.881 2.128 0.000) 2.840 10.242 ( 1.103 -1.994 0.000) 2.279 10.242 ( 1.103 1.994 0.000) 2.279 11.734 ( 0.321 -0.411 0.000) 0.522 11.734 ( 0.321 0.411 0.000) 0.522 11.739 ( 0.206 -0.935 0.000) 0.958 11.739 ( 0.206 0.935 0.000) 0.958 13.642 ( -0.044 -1.058 0.000) 1.059 13.642 ( -0.044 1.058 0.000) 1.059 13.644 ( -0.088 -0.459 0.000) 0.467 13.644 ( -0.088 0.459 0.000) 0.467 25.796 ( 1.122 -1.488 0.000) 1.864 25.796 ( 1.122 1.488 0.000) 1.864 25.877 ( -0.654 -7.453 0.000) 7.481 25.877 ( -0.654 7.453 0.000) 7.481 26.721 ( 1.307 -2.587 0.000) 2.898 26.721 ( 1.307 2.587 0.000) 2.898 26.924 ( -3.194 -4.011 0.000) 5.127 26.924 ( -3.194 4.011 0.000) 5.127 ======================= Grid point 24 (15/45) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 4.533 -5.806 0.000) 7.366 1.369 ( 4.533 5.806 0.000) 7.366 1.428 ( -1.744 -4.036 0.000) 4.396 1.428 ( -1.744 4.036 0.000) 4.396 1.640 ( 0.940 -3.672 0.000) 3.790 1.640 ( 0.940 3.672 0.000) 3.790 1.651 ( -0.253 -1.022 0.000) 1.053 1.651 ( -0.253 1.022 0.000) 1.053 1.837 ( 5.728 -6.313 0.000) 8.524 1.837 ( 5.728 6.313 0.000) 8.524 1.954 ( -3.825 -1.822 0.000) 4.237 1.954 ( -3.825 1.822 0.000) 4.237 2.085 ( 1.839 -3.398 0.000) 3.864 2.085 ( 1.839 3.398 0.000) 3.864 2.143 ( -3.684 -2.340 0.000) 4.365 2.143 ( -3.684 2.340 0.000) 4.365 2.518 ( 1.578 -3.227 0.000) 3.593 2.518 ( 1.578 3.227 0.000) 3.593 2.569 ( -3.168 -3.106 0.000) 4.437 2.569 ( -3.168 3.106 0.000) 4.437 2.623 ( 3.783 -2.756 0.000) 4.681 2.623 ( 3.783 2.756 0.000) 4.681 2.706 ( -3.652 -1.670 0.000) 4.016 2.706 ( -3.652 1.670 0.000) 4.016 3.303 ( 0.516 -1.088 0.000) 1.204 3.303 ( 0.516 1.087 0.000) 1.204 3.311 ( 0.259 -1.353 0.000) 1.378 3.311 ( 0.259 1.353 0.000) 1.378 3.477 ( 0.106 -5.239 0.000) 5.240 3.477 ( 0.106 5.239 0.000) 5.240 3.500 ( -1.744 -2.527 0.000) 3.071 3.500 ( -1.744 2.527 0.000) 3.071 4.033 ( -0.594 -2.694 0.000) 2.759 4.033 ( -0.594 2.694 0.000) 2.759 4.035 ( -0.704 -3.586 0.000) 3.654 4.035 ( -0.704 3.586 0.000) 3.654 4.426 ( 1.327 -0.464 0.000) 1.405 4.426 ( 1.327 0.464 0.000) 1.406 4.456 ( -1.375 -0.993 0.000) 1.696 4.456 ( -1.375 0.993 0.000) 1.696 4.707 ( 2.381 -5.368 0.000) 5.873 4.707 ( 2.381 5.368 0.000) 5.873 4.750 ( -1.467 -5.073 0.000) 5.280 4.750 ( -1.467 5.073 0.000) 5.280 5.351 ( 1.403 -0.462 0.000) 1.477 5.351 ( 1.403 0.462 0.000) 1.477 5.387 ( -1.869 -1.377 0.000) 2.322 5.387 ( -1.869 1.377 0.000) 2.322 5.858 ( 0.327 -1.774 0.000) 1.804 5.858 ( 0.327 1.774 0.000) 1.804 5.861 ( 0.041 -1.467 0.000) 1.467 5.861 ( 0.041 1.467 0.000) 1.467 7.854 ( 0.192 -1.212 0.000) 1.227 7.854 ( 0.192 1.212 0.000) 1.227 7.859 ( -0.308 -1.403 0.000) 1.437 7.859 ( -0.308 1.403 0.000) 1.437 9.095 ( -0.054 -2.229 0.000) 2.230 9.095 ( -0.054 2.229 0.000) 2.230 9.096 ( -0.165 -2.187 0.000) 2.193 9.096 ( -0.165 2.187 0.000) 2.193 9.440 ( 0.334 -4.352 0.000) 4.364 9.440 ( 0.334 4.352 0.000) 4.364 9.450 ( -0.679 -4.656 0.000) 4.705 9.450 ( -0.679 4.656 0.000) 4.705 10.251 ( 1.382 -1.276 0.000) 1.881 10.251 ( 1.382 1.276 0.000) 1.881 10.261 ( 0.416 -1.401 0.000) 1.461 10.261 ( 0.416 1.401 0.000) 1.461 11.741 ( 0.246 -0.543 0.000) 0.596 11.741 ( 0.246 0.543 0.000) 0.596 11.743 ( 0.077 -0.744 0.000) 0.748 11.743 ( 0.077 0.744 0.000) 0.748 13.641 ( 0.003 -0.873 0.000) 0.873 13.641 ( 0.003 0.873 0.000) 0.873 13.642 ( -0.084 -0.655 0.000) 0.661 13.642 ( -0.084 0.655 0.000) 0.661 25.826 ( 1.600 -3.479 0.000) 3.829 25.826 ( 1.600 3.479 0.000) 3.829 25.857 ( -1.294 -5.736 0.000) 5.880 25.857 ( -1.294 5.736 0.000) 5.880 26.765 ( 3.010 -2.578 0.000) 3.963 26.765 ( 3.010 2.578 0.000) 3.963 26.842 ( -4.190 -3.371 0.000) 5.377 26.842 ( -4.190 3.371 0.000) 5.377 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( 0.000 0.000 12.409) 12.409 0.358 ( 0.000 0.000 16.651) 16.651 0.746 ( 0.000 0.000 33.070) 33.070 0.785 ( 0.000 0.000 -10.861) 10.861 1.013 ( 0.000 0.000 -10.609) 10.609 1.122 ( 0.000 0.000 2.606) 2.606 1.155 ( 0.000 0.000 0.036) 0.036 1.234 ( 0.000 0.000 -3.389) 3.389 1.234 ( 0.000 0.000 -2.780) 2.780 1.348 ( 0.000 0.000 0.282) 0.282 1.381 ( 0.000 0.000 -1.362) 1.362 1.569 ( 0.000 0.000 4.118) 4.118 1.632 ( 0.000 0.000 2.634) 2.634 1.674 ( 0.000 0.000 3.779) 3.779 1.707 ( 0.000 0.000 0.921) 0.921 1.859 ( 0.000 0.000 -8.206) 8.206 1.867 ( 0.000 0.000 0.591) 0.591 2.002 ( 0.000 0.000 -3.384) 3.384 2.032 ( 0.000 0.000 11.638) 11.638 2.103 ( 0.000 0.000 0.761) 0.761 2.122 ( 0.000 0.000 0.201) 0.201 2.150 ( 0.000 0.000 -0.916) 0.916 2.347 ( 0.000 0.000 -3.636) 3.636 2.527 ( 0.000 0.000 -7.200) 7.200 2.756 ( 0.000 0.000 -0.978) 0.978 2.826 ( 0.000 0.000 -4.411) 4.411 2.976 ( 0.000 0.000 1.783) 1.783 3.044 ( 0.000 0.000 -0.783) 0.783 3.595 ( 0.000 0.000 -0.432) 0.432 3.649 ( 0.000 0.000 -1.401) 1.401 3.772 ( 0.000 0.000 1.006) 1.006 3.815 ( 0.000 0.000 6.878) 6.878 3.817 ( 0.000 0.000 2.051) 2.051 3.835 ( 0.000 0.000 -1.242) 1.242 3.919 ( 0.000 0.000 -1.774) 1.774 4.040 ( 0.000 0.000 -3.049) 3.049 4.492 ( 0.000 0.000 0.498) 0.498 4.553 ( 0.000 0.000 -1.867) 1.867 4.570 ( 0.000 0.000 4.321) 4.321 4.614 ( 0.000 0.000 0.919) 0.919 4.727 ( 0.000 0.000 2.073) 2.073 5.017 ( 0.000 0.000 -6.315) 6.315 5.022 ( 0.000 0.000 1.158) 1.158 5.061 ( 0.000 0.000 -0.630) 0.630 5.168 ( 0.000 0.000 0.360) 0.360 5.185 ( 0.000 0.000 -0.292) 0.292 5.497 ( 0.000 0.000 0.092) 0.092 5.500 ( 0.000 0.000 0.012) 0.012 5.570 ( 0.000 0.000 0.798) 0.798 5.618 ( 0.000 0.000 -1.342) 1.342 5.850 ( 0.000 0.000 5.084) 5.084 6.085 ( 0.000 0.000 -3.932) 3.932 6.996 ( 0.000 0.000 -0.047) 0.047 7.000 ( 0.000 0.000 -0.124) 0.124 7.010 ( 0.000 0.000 0.380) 0.380 7.025 ( 0.000 0.000 -0.241) 0.241 8.023 ( 0.000 0.000 0.138) 0.138 8.032 ( 0.000 0.000 -0.214) 0.214 8.036 ( 0.000 0.000 0.266) 0.266 8.049 ( 0.000 0.000 -0.219) 0.219 9.829 ( 0.000 0.000 2.165) 2.165 9.956 ( 0.000 0.000 -2.592) 2.592 9.996 ( 0.000 0.000 0.390) 0.390 10.017 ( 0.000 0.000 -0.300) 0.300 10.401 ( 0.000 0.000 0.441) 0.441 10.437 ( 0.000 0.000 -1.155) 1.155 10.563 ( 0.000 0.000 1.626) 1.626 10.620 ( 0.000 0.000 -0.693) 0.693 11.906 ( 0.000 0.000 0.306) 0.306 11.923 ( 0.000 0.000 -0.313) 0.313 11.969 ( 0.000 0.000 0.440) 0.440 11.994 ( 0.000 0.000 -0.467) 0.467 14.036 ( 0.000 0.000 0.681) 0.681 14.082 ( 0.000 0.000 1.304) 1.304 14.089 ( 0.000 0.000 -1.249) 1.249 14.137 ( 0.000 0.000 -0.752) 0.752 25.472 ( 0.000 0.000 1.936) 1.936 25.509 ( 0.000 0.000 1.701) 1.701 25.580 ( 0.000 0.000 -2.026) 2.026 25.600 ( 0.000 0.000 -1.602) 1.602 26.722 ( 0.000 0.000 0.512) 0.512 26.743 ( 0.000 0.000 -0.279) 0.279 27.287 ( 0.000 0.000 0.486) 0.486 27.314 ( 0.000 0.000 -0.493) 0.493 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 8.970 0.000 8.010) 12.026 0.592 ( 13.836 0.000 12.017) 18.326 0.792 ( 0.071 0.000 -9.022) 9.022 0.894 ( 14.563 0.000 24.523) 28.521 1.083 ( 4.846 0.000 -4.499) 6.613 1.106 ( -1.857 0.000 1.715) 2.528 1.136 ( -1.172 0.000 0.294) 1.209 1.184 ( -1.905 0.000 -4.311) 4.713 1.305 ( 3.865 0.000 -4.329) 5.804 1.320 ( -1.306 0.000 0.909) 1.591 1.371 ( -1.259 0.000 -1.060) 1.646 1.578 ( 0.384 0.000 1.760) 1.801 1.632 ( -0.413 0.000 1.635) 1.686 1.667 ( -0.531 0.000 4.595) 4.626 1.742 ( -3.133 0.000 5.260) 6.122 1.772 ( 2.395 0.000 -4.896) 5.450 1.845 ( -0.378 0.000 2.362) 2.392 2.022 ( -1.483 0.000 -2.521) 2.924 2.025 ( -5.411 0.000 1.602) 5.643 2.096 ( 1.712 0.000 0.704) 1.852 2.151 ( 3.512 0.000 0.556) 3.555 2.190 ( 1.647 0.000 -1.990) 2.583 2.276 ( -1.602 0.000 1.811) 2.418 2.497 ( -3.418 0.000 -7.916) 8.623 2.751 ( -0.774 0.000 -0.230) 0.807 2.791 ( -4.339 0.000 -4.009) 5.908 2.976 ( 0.430 0.000 -0.842) 0.945 3.021 ( -2.029 0.000 -1.388) 2.458 3.581 ( -1.056 0.000 -0.175) 1.071 3.634 ( -0.576 0.000 -1.491) 1.599 3.774 ( 0.252 0.000 1.131) 1.159 3.779 ( -2.985 0.000 4.799) 5.652 3.811 ( -0.545 0.000 1.982) 2.056 3.843 ( 0.695 0.000 -1.304) 1.478 3.911 ( -0.775 0.000 -1.742) 1.906 3.941 ( -6.080 0.000 -0.304) 6.087 4.515 ( 1.783 0.000 1.171) 2.133 4.561 ( 0.342 0.000 3.982) 3.997 4.602 ( 2.002 0.000 -1.700) 2.626 4.667 ( 1.526 0.000 -2.307) 2.766 4.762 ( 3.820 0.000 2.171) 4.394 4.939 ( -2.497 0.000 1.649) 2.993 5.048 ( 1.912 0.000 -2.411) 3.077 5.148 ( 2.821 0.000 -3.986) 4.883 5.169 ( 0.143 0.000 0.297) 0.330 5.183 ( -0.176 0.000 -0.228) 0.288 5.497 ( -0.022 0.000 0.083) 0.086 5.499 ( -0.059 0.000 0.017) 0.061 5.575 ( 0.533 0.000 1.093) 1.216 5.639 ( 1.797 0.000 -1.562) 2.381 5.769 ( -6.432 0.000 7.039) 9.535 5.927 ( -7.635 0.000 1.614) 7.804 6.997 ( 0.110 0.000 -0.002) 0.110 7.002 ( 0.238 0.000 -0.136) 0.274 7.008 ( -0.126 0.000 0.340) 0.362 7.023 ( -0.219 0.000 -0.233) 0.320 8.023 ( 0.025 0.000 0.140) 0.142 8.029 ( -0.186 0.000 0.018) 0.187 8.039 ( 0.210 0.000 0.022) 0.211 8.048 ( -0.059 0.000 -0.208) 0.216 9.835 ( 0.642 0.000 2.262) 2.351 9.899 ( -1.769 0.000 2.190) 2.815 9.998 ( 2.004 0.000 -1.088) 2.280 10.105 ( 0.716 0.000 -4.468) 4.525 10.472 ( 3.048 0.000 -0.420) 3.077 10.548 ( 6.593 0.000 -5.748) 8.747 10.576 ( 1.809 0.000 0.038) 1.809 10.632 ( 1.095 0.000 -0.975) 1.466 11.917 ( 0.806 0.000 -0.058) 0.808 11.928 ( 0.412 0.000 -0.208) 0.462 11.971 ( 0.172 0.000 0.312) 0.356 11.993 ( -0.136 0.000 -0.464) 0.484 14.039 ( 0.348 0.000 0.732) 0.810 14.076 ( -0.510 0.000 1.208) 1.311 14.093 ( 0.392 0.000 -1.202) 1.265 14.129 ( -0.525 0.000 -0.861) 1.009 25.475 ( 0.247 0.000 1.907) 1.923 25.505 ( -0.432 0.000 1.695) 1.749 25.582 ( 0.228 0.000 -1.956) 1.970 25.599 ( -0.158 0.000 -1.635) 1.643 26.742 ( 1.823 0.000 0.797) 1.989 26.771 ( 2.347 0.000 -0.184) 2.354 27.154 ( -7.024 0.000 6.358) 9.474 27.261 ( -4.368 0.000 -0.611) 4.411 ======================= Grid point 47 (18/45) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 9.517 0.000 3.227) 10.050 0.742 ( -5.657 0.000 -2.536) 6.200 0.835 ( 10.493 0.000 11.362) 15.466 1.032 ( -7.770 0.000 7.001) 10.458 1.080 ( 0.415 0.000 -0.768) 0.873 1.109 ( -1.636 0.000 -0.888) 1.861 1.203 ( 8.238 0.000 2.333) 8.562 1.241 ( 3.790 0.000 -3.384) 5.081 1.314 ( 0.589 0.000 0.732) 0.940 1.338 ( -1.617 0.000 -0.147) 1.623 1.418 ( 9.806 0.000 1.601) 9.936 1.585 ( 0.560 0.000 0.164) 0.584 1.607 ( -1.546 0.000 -0.027) 1.546 1.615 ( -5.365 0.000 6.949) 8.779 1.716 ( 2.197 0.000 2.446) 3.288 1.820 ( -6.097 0.000 -0.812) 6.150 1.878 ( 3.065 0.000 3.422) 4.594 1.953 ( -3.888 0.000 1.655) 4.225 1.953 ( 6.268 0.000 3.203) 7.039 2.118 ( -6.171 0.000 0.229) 6.175 2.161 ( 3.000 0.000 -1.867) 3.534 2.201 ( -0.710 0.000 -2.385) 2.489 2.311 ( 3.072 0.000 -6.955) 7.603 2.400 ( -5.189 0.000 -10.935) 12.103 2.708 ( -0.190 0.000 1.432) 1.445 2.742 ( -1.833 0.000 2.581) 3.166 2.972 ( -0.598 0.000 -2.701) 2.766 2.982 ( -1.194 0.000 -2.026) 2.352 3.575 ( 0.941 0.000 1.120) 1.463 3.616 ( -2.063 0.000 1.319) 2.448 3.747 ( 1.425 0.000 -1.031) 1.758 3.783 ( 0.563 0.000 1.439) 1.546 3.797 ( -0.742 0.000 1.769) 1.918 3.825 ( -5.090 0.000 -1.851) 5.416 3.863 ( 1.191 0.000 -1.464) 1.887 3.889 ( -1.243 0.000 -1.634) 2.053 4.549 ( 1.258 0.000 2.180) 2.517 4.564 ( -0.197 0.000 3.075) 3.082 4.642 ( 1.679 0.000 -0.965) 1.936 4.667 ( -0.774 0.000 -1.323) 1.533 4.844 ( 3.472 0.000 2.311) 4.171 4.901 ( -1.952 0.000 2.791) 3.406 5.100 ( 2.905 0.000 -2.339) 3.730 5.154 ( -1.752 0.000 -2.592) 3.128 5.173 ( 0.243 0.000 0.135) 0.278 5.179 ( -0.262 0.000 -0.064) 0.270 5.497 ( 0.009 0.000 0.060) 0.060 5.498 ( -0.059 0.000 0.033) 0.068 5.594 ( 1.448 0.000 1.995) 2.465 5.640 ( -2.801 0.000 3.264) 4.301 5.717 ( 2.911 0.000 -0.674) 2.988 5.804 ( -4.989 0.000 -0.911) 5.071 7.001 ( 0.189 0.000 0.112) 0.219 7.005 ( -0.193 0.000 0.244) 0.311 7.009 ( 0.370 0.000 -0.176) 0.410 7.017 ( -0.363 0.000 -0.211) 0.420 8.024 ( 0.071 0.000 0.137) 0.155 8.026 ( -0.134 0.000 0.109) 0.173 8.044 ( 0.177 0.000 -0.102) 0.204 8.047 ( -0.119 0.000 -0.172) 0.209 9.853 ( 0.986 0.000 2.287) 2.490 9.873 ( -1.006 0.000 2.263) 2.476 10.045 ( 2.287 0.000 -2.031) 3.059 10.088 ( -1.697 0.000 -3.049) 3.489 10.539 ( 2.847 0.000 0.599) 2.909 10.575 ( -0.513 0.000 1.184) 1.290 10.641 ( 1.701 0.000 -3.461) 3.857 10.654 ( 0.473 0.000 -2.649) 2.691 11.932 ( 0.532 0.000 -0.029) 0.533 11.936 ( 0.198 0.000 -0.030) 0.200 11.977 ( 0.412 0.000 -0.051) 0.415 11.987 ( -0.447 0.000 -0.369) 0.580 14.049 ( 0.594 0.000 0.863) 1.048 14.063 ( -0.698 0.000 1.037) 1.250 14.104 ( 0.618 0.000 -1.163) 1.317 14.118 ( -0.617 0.000 -1.085) 1.248 25.482 ( 0.468 0.000 1.828) 1.887 25.494 ( -0.574 0.000 1.737) 1.830 25.588 ( 0.302 0.000 -1.834) 1.859 25.594 ( -0.266 0.000 -1.722) 1.742 26.788 ( 2.250 0.000 1.415) 2.658 26.811 ( 0.602 0.000 0.988) 1.157 27.084 ( 0.426 0.000 2.490) 2.527 27.154 ( -5.239 0.000 -0.442) 5.257 ======================= Grid point 50 (19/45) ======================= q-point: ( 0.00 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 0.000 7.956 13.203) 15.414 0.686 ( 0.000 4.158 23.953) 24.311 0.999 ( 0.000 9.378 -4.481) 10.394 1.075 ( 0.000 11.105 -5.756) 12.508 1.107 ( 0.000 23.118 -2.306) 23.232 1.249 ( 0.000 11.000 0.029) 11.000 1.272 ( 0.000 12.583 -1.155) 12.636 1.376 ( 0.000 13.134 1.794) 13.256 1.480 ( 0.000 19.705 -2.829) 19.907 1.587 ( 0.000 13.825 -1.355) 13.891 1.643 ( 0.000 1.084 2.600) 2.817 1.675 ( 0.000 15.087 0.119) 15.087 1.719 ( 0.000 7.676 -3.461) 8.420 1.767 ( 0.000 6.499 0.565) 6.524 1.850 ( 0.000 13.997 2.983) 14.311 2.000 ( 0.000 19.939 -5.252) 20.619 2.005 ( 0.000 -0.684 9.111) 9.137 2.092 ( 0.000 4.816 0.538) 4.846 2.178 ( 0.000 18.018 2.733) 18.224 2.190 ( 0.000 3.643 -1.008) 3.780 2.295 ( 0.000 22.482 -0.543) 22.488 2.337 ( 0.000 16.366 1.161) 16.407 2.527 ( 0.000 0.627 -5.697) 5.732 2.721 ( 0.000 2.545 -6.497) 6.977 2.830 ( 0.000 1.023 -3.386) 3.538 2.947 ( 0.000 13.857 -14.090) 19.762 2.971 ( 0.000 0.190 2.087) 2.096 3.065 ( 0.000 7.132 -5.219) 8.838 3.581 ( 0.000 -1.781 -0.356) 1.816 3.637 ( 0.000 0.967 -3.535) 3.664 3.667 ( 0.000 -7.565 1.727) 7.760 3.672 ( 0.000 -9.213 0.742) 9.243 3.855 ( 0.000 4.621 -1.971) 5.023 3.887 ( 0.000 0.891 -1.495) 1.740 3.980 ( 0.000 4.069 3.433) 5.324 4.113 ( 0.000 2.834 -0.971) 2.996 4.473 ( 0.000 -1.611 1.034) 1.915 4.538 ( 0.000 -1.536 -1.661) 2.262 4.550 ( 0.000 -1.696 4.271) 4.595 4.595 ( 0.000 -1.752 0.946) 1.991 4.689 ( 0.000 -3.333 1.296) 3.576 4.827 ( 0.000 -9.944 6.612) 11.941 4.943 ( 0.000 -6.328 -5.658) 8.488 5.002 ( 0.000 -4.882 -2.516) 5.492 5.213 ( 0.000 3.253 1.469) 3.569 5.360 ( 0.000 5.720 -6.166) 8.410 5.438 ( 0.000 -4.511 0.192) 4.516 5.452 ( 0.000 -2.855 -1.163) 3.083 5.602 ( 0.000 3.913 0.287) 3.924 5.649 ( 0.000 2.917 -1.210) 3.158 5.842 ( 0.000 -0.074 3.122) 3.123 5.897 ( 0.000 -5.811 4.458) 7.324 7.124 ( 0.000 10.992 0.087) 10.993 7.131 ( 0.000 11.480 -0.304) 11.484 7.168 ( 0.000 13.428 1.613) 13.525 7.309 ( 0.000 15.071 -5.303) 15.976 8.148 ( 0.000 11.135 0.185) 11.136 8.155 ( 0.000 11.397 -0.138) 11.398 8.174 ( 0.000 12.826 0.659) 12.843 8.317 ( 0.000 16.585 -9.207) 18.969 9.794 ( 0.000 -3.176 1.746) 3.624 9.906 ( 0.000 -4.824 -2.300) 5.344 9.913 ( 0.000 -5.540 3.250) 6.423 9.973 ( 0.000 -4.340 -0.426) 4.361 10.355 ( 0.000 -4.300 0.630) 4.346 10.397 ( 0.000 -3.799 -1.121) 3.961 10.518 ( 0.000 -4.028 1.280) 4.226 10.569 ( 0.000 -4.707 -0.686) 4.757 11.878 ( 0.000 -2.657 0.274) 2.671 11.892 ( 0.000 -2.813 -0.255) 2.825 11.936 ( 0.000 -3.135 0.431) 3.165 11.959 ( 0.000 -3.223 -0.447) 3.254 13.984 ( 0.000 -4.924 0.666) 4.969 14.026 ( 0.000 -5.369 1.168) 5.495 14.033 ( 0.000 -5.364 -1.060) 5.468 14.077 ( 0.000 -5.765 -0.733) 5.811 25.513 ( 0.000 3.607 1.949) 4.100 25.587 ( 0.000 6.729 3.505) 7.588 25.617 ( 0.000 3.189 -1.869) 3.697 25.977 ( 0.000 15.500 -18.919) 24.458 26.728 ( 0.000 -1.289 -0.048) 1.290 26.729 ( 0.000 1.027 -0.294) 1.068 27.155 ( 0.000 -10.174 6.002) 11.812 27.240 ( 0.000 -4.322 -0.392) 4.339 ======================= Grid point 51 (20/45) ======================= q-point: ( 0.20 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 10.815 4.093 11.804) 16.524 0.811 ( 11.892 7.333 14.106) 19.854 1.045 ( 3.570 8.949 1.718) 9.787 1.077 ( 0.277 11.707 -5.031) 12.745 1.162 ( 5.011 15.645 -3.898) 16.884 1.223 ( -2.589 12.908 -0.760) 13.187 1.306 ( 2.764 10.045 -1.048) 10.471 1.383 ( 0.292 14.390 1.359) 14.457 1.457 ( -0.952 21.248 -1.371) 21.314 1.565 ( -1.191 13.057 -1.222) 13.168 1.631 ( -3.487 6.952 2.420) 8.145 1.690 ( 1.331 3.617 1.491) 4.133 1.721 ( 1.835 12.948 -2.537) 13.321 1.779 ( 2.544 8.726 1.508) 9.214 1.804 ( -4.037 12.941 2.556) 13.795 1.963 ( -1.707 18.637 1.296) 18.760 2.016 ( -2.865 0.545 1.275) 3.183 2.091 ( 1.776 14.286 -0.532) 14.405 2.168 ( -2.136 3.480 -1.327) 4.294 2.209 ( 1.788 13.878 1.378) 14.060 2.311 ( 1.103 20.328 -1.061) 20.386 2.343 ( 0.096 14.093 1.090) 14.136 2.488 ( -2.896 3.485 -6.226) 7.700 2.662 ( -5.830 9.939 -4.129) 12.240 2.792 ( -4.638 1.430 -3.256) 5.844 2.817 ( -5.151 11.449 -3.952) 13.162 3.010 ( 0.127 2.254 -2.698) 3.518 3.026 ( -2.111 4.632 -2.928) 5.872 3.569 ( -0.727 -2.392 -0.211) 2.508 3.588 ( -2.444 -1.502 -0.663) 2.945 3.656 ( -1.510 -7.263 1.158) 7.508 3.661 ( -1.081 -8.037 0.861) 8.155 3.852 ( -0.200 3.825 -1.211) 4.018 3.880 ( -0.486 0.728 -1.530) 1.763 3.959 ( -1.641 3.897 2.036) 4.693 4.046 ( -4.424 4.846 -0.022) 6.562 4.483 ( 0.863 -2.768 1.760) 3.392 4.531 ( -0.345 -2.284 3.655) 4.324 4.570 ( 1.569 -2.666 -1.313) 3.361 4.641 ( 1.272 -2.217 -1.404) 2.916 4.713 ( 3.068 -4.267 2.309) 5.740 4.829 ( 0.302 -7.565 5.233) 9.203 4.962 ( 1.679 -6.562 -4.770) 8.284 5.024 ( 1.293 -6.101 -2.283) 6.642 5.224 ( 1.073 3.702 1.285) 4.062 5.351 ( -1.103 5.877 -4.807) 7.672 5.432 ( -0.462 -4.561 0.321) 4.595 5.445 ( -0.583 -3.602 -0.632) 3.704 5.610 ( 0.786 3.720 0.596) 3.848 5.665 ( 1.168 2.583 -1.219) 3.086 5.789 ( -3.419 1.781 4.380) 5.835 5.876 ( -2.101 -1.937 1.479) 3.218 7.127 ( 0.244 11.082 0.080) 11.085 7.133 ( 0.256 11.606 -0.256) 11.612 7.162 ( -0.478 13.167 1.266) 13.236 7.252 ( -3.996 15.787 -2.666) 16.502 8.148 ( -0.035 11.378 0.199) 11.380 8.156 ( 0.088 11.362 -0.179) 11.364 8.171 ( -0.315 12.527 0.437) 12.538 8.238 ( -4.661 16.026 -3.315) 17.016 9.800 ( 0.575 -3.344 1.780) 3.832 9.858 ( -1.598 -3.978 1.550) 4.558 9.949 ( 1.996 -4.726 -0.626) 5.168 10.026 ( 1.584 -6.710 -2.581) 7.362 10.429 ( 2.927 -4.079 -0.545) 5.050 10.451 ( 6.634 -7.453 -2.047) 10.185 10.527 ( 0.648 -3.993 1.150) 4.205 10.578 ( 0.722 -4.886 -0.765) 4.998 11.886 ( 0.675 -2.823 0.157) 2.907 11.897 ( 0.393 -2.841 -0.174) 2.873 11.938 ( 0.198 -3.106 0.306) 3.128 11.959 ( -0.112 -3.199 -0.440) 3.231 13.987 ( 0.307 -4.968 0.702) 5.026 14.021 ( -0.461 -5.335 1.079) 5.463 14.037 ( 0.331 -5.421 -1.033) 5.528 14.070 ( -0.550 -5.709 -0.768) 5.787 25.517 ( 0.432 3.783 1.986) 4.295 25.574 ( -1.026 5.793 2.757) 6.497 25.633 ( 1.311 4.531 -1.516) 4.954 25.878 ( -7.291 15.335 -11.402) 20.453 26.743 ( 1.327 0.242 0.252) 1.372 26.755 ( 2.139 -1.422 -0.020) 2.569 27.086 ( -4.131 -5.803 5.891) 9.243 27.206 ( -3.531 -4.629 -0.906) 5.891 ======================= Grid point 52 (21/45) ======================= q-point: ( 0.40 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 8.714 1.435 10.361) 13.614 0.954 ( -2.181 8.047 3.318) 8.973 1.081 ( 0.493 16.190 0.567) 16.208 1.100 ( -1.019 14.980 1.296) 15.070 1.227 ( 4.955 5.874 -3.756) 8.553 1.264 ( 2.523 7.219 -1.188) 7.739 1.381 ( 4.090 7.010 -0.396) 8.126 1.393 ( 0.860 16.945 -0.117) 16.968 1.455 ( 1.674 22.014 2.049) 22.172 1.537 ( -1.796 12.785 4.266) 13.597 1.595 ( 0.573 7.060 0.533) 7.104 1.669 ( -5.135 15.119 -0.463) 15.974 1.726 ( 2.136 6.382 3.828) 7.742 1.798 ( -1.729 7.759 1.702) 8.129 1.838 ( 4.281 8.593 -1.598) 9.733 1.918 ( -2.923 18.780 0.724) 19.020 1.962 ( 1.771 7.378 3.821) 8.495 2.076 ( -5.945 4.991 0.147) 7.764 2.166 ( 4.185 19.276 -2.557) 19.891 2.232 ( 0.010 14.131 0.230) 14.133 2.296 ( -1.947 9.779 -3.086) 10.438 2.326 ( -2.286 8.103 -4.676) 9.631 2.457 ( 0.715 12.037 -3.418) 12.533 2.523 ( -5.592 15.680 -3.661) 17.046 2.723 ( 0.030 3.498 0.698) 3.567 2.759 ( -2.206 4.550 0.364) 5.069 2.992 ( -0.519 1.747 -1.546) 2.390 3.001 ( -1.047 3.210 -2.198) 4.029 3.568 ( 0.442 -1.263 0.313) 1.374 3.574 ( 1.058 -4.305 0.257) 4.440 3.613 ( -2.004 -5.850 0.872) 6.245 3.626 ( -2.090 -8.270 0.308) 8.536 3.853 ( 0.527 1.378 -0.526) 1.566 3.869 ( -0.705 0.096 -0.983) 1.214 3.937 ( 0.063 4.871 -0.317) 4.882 3.968 ( -2.820 5.627 -0.934) 6.363 4.503 ( 0.932 -3.854 2.765) 4.834 4.520 ( -0.710 -3.540 3.453) 4.996 4.607 ( 1.725 -2.900 -1.405) 3.655 4.636 ( -1.016 -2.628 -1.431) 3.160 4.786 ( 3.017 -4.909 2.743) 6.382 4.827 ( -0.878 -5.663 3.979) 6.976 5.004 ( 2.035 -6.713 -3.517) 7.847 5.033 ( -0.546 -6.700 -2.472) 7.163 5.258 ( 2.205 4.817 0.344) 5.309 5.310 ( -2.581 5.758 -1.807) 6.563 5.427 ( 0.048 -4.604 0.185) 4.608 5.433 ( -0.487 -4.329 -0.096) 4.358 5.634 ( 1.411 3.329 1.191) 3.807 5.666 ( -1.386 2.414 1.183) 3.024 5.765 ( 1.561 3.582 0.235) 3.914 5.819 ( -3.032 1.516 -0.545) 3.434 7.134 ( 0.381 11.464 0.148) 11.472 7.139 ( 0.070 11.781 0.043) 11.782 7.156 ( 0.336 12.893 0.346) 12.902 7.185 ( -2.287 14.079 -0.641) 14.278 8.149 ( 0.283 11.977 0.152) 11.982 8.157 ( -0.108 11.905 -0.166) 11.906 8.164 ( -0.150 11.912 0.094) 11.914 8.175 ( -1.491 12.889 -0.437) 12.982 9.815 ( 0.841 -3.688 1.803) 4.190 9.834 ( -0.952 -3.909 1.727) 4.378 9.992 ( 1.971 -5.095 -1.481) 5.660 10.026 ( -1.111 -5.840 -2.269) 6.363 10.492 ( 2.704 -4.459 0.372) 5.228 10.526 ( -0.393 -5.135 0.799) 5.211 10.561 ( 2.825 -6.358 -2.286) 7.323 10.589 ( -0.091 -5.541 -1.296) 5.692 11.900 ( 0.536 -2.958 0.096) 3.008 11.904 ( 0.140 -2.932 0.015) 2.935 11.944 ( 0.416 -3.067 -0.044) 3.095 11.953 ( -0.404 -3.123 -0.342) 3.168 13.996 ( 0.530 -5.078 0.798) 5.167 14.009 ( -0.626 -5.213 0.933) 5.333 14.046 ( 0.526 -5.572 -0.995) 5.684 14.057 ( -0.587 -5.692 -0.904) 5.793 25.530 ( 0.837 4.285 2.118) 4.853 25.551 ( -1.098 4.997 2.364) 5.636 25.671 ( 2.535 6.924 -2.251) 7.710 25.746 ( -4.901 11.087 -4.558) 12.951 26.778 ( 1.710 -0.866 1.039) 2.181 26.793 ( 0.759 -1.631 0.845) 1.987 27.044 ( 0.774 -3.685 2.117) 4.320 27.112 ( -4.815 -3.870 -0.607) 6.207 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 0.000 12.695 8.210) 15.118 0.841 ( 0.000 13.013 15.597) 20.312 1.113 ( 0.000 6.445 -7.347) 9.773 1.218 ( 0.000 7.615 -2.766) 8.101 1.278 ( 0.000 6.424 -2.775) 6.998 1.442 ( 0.000 3.071 -2.808) 4.161 1.594 ( 0.000 -0.268 1.094) 1.127 1.608 ( 0.000 10.808 1.559) 10.920 1.691 ( 0.000 15.628 -3.207) 15.954 1.701 ( 0.000 1.964 -3.917) 4.381 1.814 ( 0.000 7.119 1.925) 7.374 1.894 ( 0.000 0.859 6.724) 6.779 1.911 ( 0.000 5.145 -3.330) 6.129 1.993 ( 0.000 12.060 1.342) 12.134 2.073 ( 0.000 11.786 4.401) 12.581 2.151 ( 0.000 2.092 0.600) 2.176 2.203 ( 0.000 13.428 0.090) 13.428 2.323 ( 0.000 13.662 4.350) 14.338 2.401 ( 0.000 14.278 -4.359) 14.928 2.543 ( 0.000 10.642 -4.395) 11.513 2.573 ( 0.000 3.229 1.916) 3.755 2.685 ( 0.000 12.324 -0.159) 12.325 2.740 ( 0.000 1.729 -3.785) 4.161 2.758 ( 0.000 11.231 -2.234) 11.451 2.943 ( 0.000 13.288 1.315) 13.353 3.038 ( 0.000 9.216 -1.161) 9.289 3.047 ( 0.000 9.132 3.416) 9.750 3.218 ( 0.000 3.437 -3.568) 4.955 3.478 ( 0.000 -6.803 -0.131) 6.804 3.507 ( 0.000 -6.016 -0.340) 6.026 3.585 ( 0.000 -1.823 0.141) 1.828 3.672 ( 0.000 0.405 -6.414) 6.426 3.914 ( 0.000 2.252 -0.666) 2.349 3.928 ( 0.000 3.493 -1.184) 3.688 4.043 ( 0.000 2.260 3.507) 4.172 4.140 ( 0.000 0.574 0.281) 0.639 4.441 ( 0.000 -1.270 0.687) 1.444 4.493 ( 0.000 -2.692 -1.072) 2.898 4.513 ( 0.000 -1.773 3.912) 4.295 4.549 ( 0.000 -2.685 0.822) 2.808 4.609 ( 0.000 -4.276 -0.047) 4.276 4.681 ( 0.000 -3.443 5.722) 6.678 4.802 ( 0.000 -6.782 -5.413) 8.677 4.902 ( 0.000 -4.210 -3.070) 5.210 5.275 ( 0.000 2.744 2.197) 3.516 5.362 ( 0.000 -1.645 0.086) 1.648 5.374 ( 0.000 -1.300 -0.061) 1.301 5.444 ( 0.000 0.222 -4.086) 4.092 5.714 ( 0.000 5.785 -1.586) 5.999 5.727 ( 0.000 4.356 -0.961) 4.461 5.849 ( 0.000 0.410 1.348) 1.409 5.858 ( 0.000 0.076 2.147) 2.149 7.398 ( 0.000 15.147 0.075) 15.148 7.408 ( 0.000 15.105 -0.511) 15.113 7.461 ( 0.000 14.495 2.072) 14.643 7.583 ( 0.000 11.937 -2.771) 12.254 8.469 ( 0.000 19.319 0.036) 19.319 8.480 ( 0.000 19.533 -0.655) 19.544 8.527 ( 0.000 20.261 1.519) 20.318 8.626 ( 0.000 15.692 -3.105) 15.996 9.703 ( 0.000 -5.888 0.618) 5.920 9.766 ( 0.000 -8.767 -1.383) 8.876 9.787 ( 0.000 -7.376 2.267) 7.717 9.841 ( 0.000 -8.607 -0.436) 8.618 10.251 ( 0.000 -5.081 0.794) 5.142 10.299 ( 0.000 -5.210 -1.100) 5.325 10.411 ( 0.000 -6.244 0.790) 6.293 10.446 ( 0.000 -6.974 -0.541) 6.995 11.811 ( 0.000 -3.574 0.195) 3.580 11.821 ( 0.000 -3.832 -0.195) 3.837 11.855 ( 0.000 -4.468 0.382) 4.484 11.875 ( 0.000 -4.725 -0.374) 4.739 13.850 ( 0.000 -7.772 0.595) 7.795 13.880 ( 0.000 -8.446 0.805) 8.484 13.887 ( 0.000 -8.455 -0.740) 8.487 13.919 ( 0.000 -9.225 -0.634) 9.247 25.607 ( 0.000 5.421 1.436) 5.608 25.693 ( 0.000 3.862 -1.533) 4.155 25.727 ( 0.000 6.056 5.281) 8.036 26.094 ( 0.000 -1.050 -9.923) 9.978 26.700 ( 0.000 -1.172 0.589) 1.311 26.766 ( 0.000 2.403 -2.457) 3.437 26.977 ( 0.000 -7.507 5.090) 9.070 27.132 ( 0.000 -5.864 -1.965) 6.185 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 8.071 12.191 7.125) 16.265 0.941 ( 11.088 8.820 12.234) 18.719 1.159 ( 2.705 7.131 -1.972) 7.878 1.212 ( -0.942 6.627 -3.758) 7.676 1.283 ( 1.392 6.035 -4.407) 7.601 1.471 ( 2.607 2.778 -3.279) 5.026 1.576 ( -1.838 5.892 1.222) 6.292 1.614 ( -0.155 4.431 1.918) 4.831 1.645 ( -1.260 7.539 0.155) 7.645 1.708 ( 0.555 9.862 -1.742) 10.030 1.837 ( -0.580 10.274 -1.404) 10.386 1.873 ( 0.585 3.742 -0.388) 3.807 1.919 ( -0.808 3.309 2.545) 4.252 2.005 ( 0.265 10.648 1.622) 10.774 2.063 ( -0.445 8.175 3.880) 9.060 2.115 ( -0.427 8.120 -1.808) 8.330 2.264 ( 3.274 9.503 0.511) 10.064 2.311 ( -1.308 15.259 3.114) 15.628 2.364 ( -3.343 12.055 -3.325) 12.944 2.525 ( -2.053 9.252 -4.586) 10.528 2.572 ( 0.191 2.437 2.012) 3.166 2.669 ( -1.697 8.874 0.088) 9.035 2.713 ( -2.290 6.292 -2.479) 7.140 2.735 ( -1.672 11.795 -1.543) 12.013 2.961 ( 1.038 14.078 1.006) 14.152 3.000 ( -1.738 12.947 1.482) 13.147 3.070 ( 1.003 8.509 0.373) 8.576 3.213 ( -0.644 6.571 -4.255) 7.854 3.470 ( -0.916 -6.058 -0.099) 6.127 3.495 ( -1.061 -5.999 -0.418) 6.107 3.567 ( -1.519 -1.990 -0.175) 2.510 3.607 ( -4.592 -0.004 -3.377) 5.700 3.899 ( -1.212 2.247 -0.310) 2.572 3.918 ( -1.038 2.952 -0.708) 3.208 4.025 ( -1.171 2.574 2.119) 3.533 4.105 ( -2.788 1.443 -0.182) 3.145 4.435 ( -0.360 -1.324 1.430) 1.982 4.489 ( -0.729 -1.924 2.188) 3.004 4.506 ( 0.433 -3.230 0.209) 3.266 4.587 ( 0.606 -2.990 -0.748) 3.141 4.616 ( 2.455 -4.677 1.792) 5.577 4.706 ( 1.523 -3.699 4.814) 6.259 4.822 ( 1.837 -6.496 -5.098) 8.459 4.908 ( 0.324 -4.691 -2.798) 5.471 5.288 ( 1.280 2.531 1.876) 3.401 5.360 ( -0.182 -1.768 0.168) 1.785 5.369 ( -0.451 -1.281 -0.051) 1.359 5.430 ( -1.325 0.508 -3.457) 3.737 5.713 ( 0.148 5.404 -0.616) 5.441 5.739 ( 0.568 4.179 -0.944) 4.322 5.827 ( -0.869 1.738 1.682) 2.570 5.866 ( -0.088 0.219 0.504) 0.556 7.401 ( 0.237 14.998 0.135) 15.001 7.413 ( 0.376 15.090 -0.483) 15.102 7.455 ( -0.465 14.712 1.674) 14.814 7.550 ( -2.783 13.131 -2.063) 13.581 8.471 ( 0.204 19.348 0.077) 19.349 8.482 ( 0.226 19.608 -0.575) 19.618 8.519 ( -0.664 20.234 1.101) 20.274 8.579 ( -3.520 17.665 -1.650) 18.088 9.701 ( -0.084 -6.486 0.763) 6.531 9.738 ( -1.425 -7.910 0.296) 8.043 9.816 ( 1.700 -8.268 0.380) 8.449 9.861 ( 1.004 -9.544 -0.876) 9.636 10.305 ( 4.303 -6.274 0.160) 7.609 10.327 ( 2.357 -5.476 -0.711) 6.004 10.420 ( 0.766 -6.172 0.677) 6.256 10.453 ( 0.519 -6.972 -0.538) 7.012 11.816 ( 0.488 -3.662 0.184) 3.699 11.825 ( 0.322 -3.864 -0.114) 3.879 11.857 ( 0.259 -4.428 0.267) 4.444 11.875 ( -0.037 -4.673 -0.356) 4.687 13.852 ( 0.195 -7.844 0.600) 7.870 13.876 ( -0.361 -8.395 0.711) 8.433 13.890 ( 0.208 -8.512 -0.678) 8.541 13.914 ( -0.429 -9.100 -0.627) 9.132 25.615 ( 0.732 5.518 1.659) 5.808 25.688 ( -0.668 5.014 1.511) 5.280 25.742 ( 1.783 5.289 1.498) 5.779 26.036 ( -5.077 1.354 -8.067) 9.628 26.720 ( 1.685 -1.478 0.470) 2.290 26.763 ( -0.124 1.596 -1.591) 2.257 26.956 ( -1.395 -6.437 4.199) 7.811 27.097 ( -3.208 -5.801 -1.861) 6.886 ======================= Grid point 57 (24/45) ======================= q-point: ( 0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 6.758 10.458 6.953) 14.261 1.066 ( -5.037 7.670 3.839) 9.947 1.245 ( 4.877 5.578 1.157) 7.499 1.248 ( 4.440 6.328 -0.352) 7.738 1.328 ( 5.232 4.592 -3.748) 7.906 1.481 ( -4.525 4.587 2.523) 6.919 1.558 ( 2.324 7.357 -1.744) 7.910 1.614 ( -1.757 5.724 1.570) 6.190 1.660 ( 3.856 3.952 -1.358) 5.686 1.726 ( -0.043 6.312 -0.884) 6.374 1.812 ( -2.954 7.273 1.410) 7.976 1.817 ( -1.816 9.104 -0.115) 9.284 1.947 ( 2.427 7.433 2.074) 8.089 1.995 ( -1.751 10.334 2.329) 10.737 2.082 ( 2.433 5.168 -1.766) 5.979 2.118 ( -0.333 8.185 -2.723) 8.632 2.271 ( -1.756 14.690 1.908) 14.918 2.282 ( -2.832 12.352 -0.299) 12.676 2.342 ( 3.900 8.156 -2.122) 9.286 2.445 ( -5.363 6.505 -3.782) 9.240 2.584 ( 1.083 1.911 1.731) 2.797 2.621 ( -2.385 6.132 1.092) 6.669 2.683 ( 0.117 12.618 -1.362) 12.692 2.704 ( -1.428 13.547 -1.443) 13.698 2.972 ( 0.285 16.161 1.318) 16.217 2.980 ( -0.450 12.684 0.959) 12.728 3.104 ( 2.671 12.038 -0.841) 12.359 3.174 ( -3.302 12.627 -3.344) 13.473 3.449 ( -0.193 -5.642 0.335) 5.655 3.468 ( -1.468 -6.033 -0.113) 6.211 3.539 ( -0.583 -2.646 -0.720) 2.804 3.547 ( -1.305 -3.044 -0.774) 3.401 3.878 ( -0.392 2.184 0.337) 2.244 3.889 ( -1.330 2.308 0.406) 2.695 4.017 ( 0.615 2.919 -0.398) 3.010 4.049 ( -2.294 2.468 -0.951) 3.501 4.437 ( 0.655 -1.788 2.401) 3.065 4.460 ( -1.457 -1.692 3.071) 3.797 4.536 ( 1.789 -3.959 -1.221) 4.512 4.570 ( -1.406 -3.746 -1.185) 4.173 4.683 ( 2.803 -4.497 2.602) 5.904 4.718 ( -0.529 -4.244 3.644) 5.618 4.868 ( 2.210 -6.016 -3.903) 7.504 4.903 ( -0.989 -5.476 -2.884) 6.268 5.326 ( 2.183 1.880 0.701) 2.965 5.357 ( -0.674 -0.900 0.086) 1.128 5.360 ( 0.373 -1.623 0.035) 1.666 5.391 ( -2.274 0.729 -1.647) 2.901 5.722 ( 0.654 4.824 0.318) 4.878 5.737 ( -0.639 4.125 0.294) 4.185 5.829 ( 0.938 2.469 -0.145) 2.646 5.853 ( -1.054 1.430 -0.516) 1.850 7.409 ( 0.541 14.774 0.246) 14.786 7.418 ( -0.124 14.739 0.017) 14.740 7.453 ( 0.722 15.229 0.377) 15.251 7.489 ( -2.608 14.738 -0.860) 14.992 8.481 ( 0.893 19.401 0.108) 19.421 8.490 ( 0.494 19.739 -0.298) 19.748 8.503 ( -0.751 20.151 0.331) 20.168 8.514 ( -2.364 19.309 -0.193) 19.454 9.703 ( 0.340 -7.337 0.804) 7.389 9.715 ( -0.799 -7.772 0.663) 7.841 9.848 ( 1.311 -8.946 -0.381) 9.050 9.867 ( -0.413 -9.571 -0.869) 9.619 10.377 ( 1.979 -6.183 -0.052) 6.492 10.383 ( 2.005 -7.210 -0.129) 7.485 10.437 ( 0.979 -6.225 0.043) 6.301 10.457 ( -0.408 -6.916 -0.543) 6.949 11.827 ( 0.426 -3.832 0.158) 3.859 11.831 ( 0.090 -3.912 0.063) 3.913 11.864 ( 0.395 -4.405 -0.022) 4.422 11.872 ( -0.276 -4.529 -0.261) 4.545 13.858 ( 0.360 -8.022 0.618) 8.053 13.867 ( -0.454 -8.231 0.653) 8.269 13.895 ( 0.344 -8.686 -0.666) 8.718 13.904 ( -0.464 -8.892 -0.641) 8.928 25.636 ( 1.301 5.723 2.262) 6.290 25.665 ( -1.399 5.750 2.822) 6.556 25.805 ( 4.228 5.146 -1.892) 6.924 25.914 ( -6.009 4.448 -4.634) 8.796 26.755 ( 1.217 -1.551 0.484) 2.030 26.765 ( 0.091 -0.410 -0.031) 0.421 26.949 ( 1.345 -5.295 1.386) 5.636 27.014 ( -4.244 -5.387 -1.028) 6.935 ======================= Grid point 60 (25/45) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 0.000 13.318 4.374) 14.018 1.173 ( 0.000 16.731 3.188) 17.032 1.224 ( 0.000 3.192 -4.943) 5.884 1.387 ( 0.000 7.482 -3.734) 8.362 1.458 ( 0.000 10.727 -0.166) 10.728 1.545 ( 0.000 7.001 0.466) 7.017 1.609 ( 0.000 2.164 1.275) 2.512 1.713 ( 0.000 1.697 -2.459) 2.988 1.748 ( 0.000 0.227 -0.368) 0.433 1.791 ( 0.000 -3.180 5.926) 6.725 1.916 ( 0.000 7.974 -0.034) 7.974 1.957 ( 0.000 1.015 -1.137) 1.524 1.973 ( 0.000 2.734 -1.614) 3.175 2.135 ( 0.000 0.353 1.526) 1.566 2.181 ( 0.000 2.261 -2.727) 3.542 2.192 ( 0.000 2.357 2.299) 3.293 2.399 ( 0.000 6.182 1.672) 6.404 2.534 ( 0.000 1.428 -1.312) 1.939 2.574 ( 0.000 -3.134 -1.108) 3.324 2.600 ( 0.000 9.706 0.864) 9.744 2.678 ( 0.000 3.557 0.598) 3.607 2.697 ( 0.000 -5.592 -2.079) 5.966 2.772 ( 0.000 0.462 0.220) 0.512 2.784 ( 0.000 -2.271 0.335) 2.296 3.235 ( 0.000 0.983 -0.481) 1.095 3.239 ( 0.000 5.571 0.037) 5.571 3.249 ( 0.000 9.805 0.900) 9.847 3.276 ( 0.000 4.677 0.467) 4.700 3.386 ( 0.000 0.639 1.119) 1.289 3.476 ( 0.000 3.461 -1.724) 3.867 3.556 ( 0.000 -0.559 0.329) 0.649 3.628 ( 0.000 -4.036 -2.999) 5.028 3.982 ( 0.000 4.150 0.318) 4.162 4.013 ( 0.000 4.075 -0.784) 4.150 4.078 ( 0.000 1.063 1.678) 1.986 4.134 ( 0.000 -1.665 -0.333) 1.698 4.410 ( 0.000 -1.563 0.632) 1.685 4.440 ( 0.000 -2.259 -0.488) 2.311 4.495 ( 0.000 -2.223 0.574) 2.296 4.517 ( 0.000 0.953 0.765) 1.223 4.536 ( 0.000 -0.911 0.190) 0.930 4.691 ( 0.000 -4.155 -4.442) 6.082 4.699 ( 0.000 4.177 4.317) 6.007 4.843 ( 0.000 -2.033 -1.127) 2.324 5.322 ( 0.000 1.804 1.812) 2.557 5.347 ( 0.000 -0.077 0.533) 0.538 5.381 ( 0.000 1.536 -0.710) 1.693 5.439 ( 0.000 -0.630 -2.482) 2.560 5.806 ( 0.000 3.097 -1.039) 3.267 5.807 ( 0.000 3.165 -0.603) 3.222 5.852 ( 0.000 -0.140 0.544) 0.562 5.862 ( 0.000 -0.020 0.493) 0.494 7.698 ( 0.000 13.050 0.127) 13.051 7.707 ( 0.000 12.937 -0.290) 12.941 7.732 ( 0.000 11.322 1.027) 11.368 7.787 ( 0.000 7.954 -1.068) 8.025 8.860 ( 0.000 17.415 -0.215) 17.416 8.869 ( 0.000 16.982 -0.783) 17.000 8.919 ( 0.000 16.760 1.030) 16.792 8.948 ( 0.000 14.561 -0.358) 14.565 9.557 ( 0.000 -8.042 -0.180) 8.044 9.567 ( 0.000 -10.171 -0.317) 10.176 9.609 ( 0.000 -9.851 1.199) 9.924 9.636 ( 0.000 -10.811 -0.126) 10.811 10.180 ( 0.000 -1.520 0.508) 1.602 10.216 ( 0.000 -2.399 -0.948) 2.579 10.286 ( 0.000 -5.434 0.690) 5.477 10.311 ( 0.000 -5.804 -0.325) 5.813 11.749 ( 0.000 -2.124 0.073) 2.125 11.753 ( 0.000 -2.495 -0.080) 2.497 11.772 ( 0.000 -3.315 0.268) 3.326 11.785 ( 0.000 -3.744 -0.232) 3.752 13.701 ( 0.000 -6.030 0.394) 6.043 13.717 ( 0.000 -6.705 0.350) 6.715 13.722 ( 0.000 -6.891 -0.398) 6.902 13.737 ( 0.000 -7.762 -0.379) 7.772 25.720 ( 0.000 5.320 0.349) 5.331 25.760 ( 0.000 2.539 -0.625) 2.615 25.818 ( 0.000 3.230 4.542) 5.573 26.015 ( 0.000 -5.608 -3.313) 6.514 26.693 ( 0.000 0.678 1.504) 1.650 26.803 ( 0.000 -1.050 -0.392) 1.120 26.863 ( 0.000 -1.381 0.334) 1.421 27.016 ( 0.000 -5.422 -3.139) 6.265 ======================= Grid point 61 (26/45) ======================= q-point: ( 0.20 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 9.485 11.394 2.740) 15.076 1.195 ( 2.341 14.952 3.972) 15.647 1.284 ( 4.797 3.121 -5.023) 7.614 1.385 ( -0.243 7.971 -2.202) 8.273 1.450 ( -0.440 10.506 -0.199) 10.517 1.559 ( 1.172 6.125 -0.489) 6.256 1.609 ( 0.163 2.428 2.433) 3.441 1.702 ( -1.280 2.281 3.027) 4.001 1.713 ( -0.840 0.810 0.225) 1.189 1.838 ( 1.841 -2.507 -2.736) 4.142 1.915 ( 0.099 4.921 -1.441) 5.128 1.960 ( -0.779 3.149 -1.605) 3.619 1.979 ( 1.811 3.727 1.902) 4.559 2.136 ( 0.090 0.870 2.212) 2.379 2.179 ( -1.127 2.991 2.464) 4.035 2.188 ( 0.428 2.323 -2.566) 3.488 2.413 ( 1.070 4.811 0.343) 4.940 2.500 ( -2.728 2.642 -1.599) 4.120 2.541 ( -2.773 -0.437 -1.512) 3.189 2.596 ( -1.557 4.876 -0.344) 5.130 2.641 ( -2.066 3.127 1.947) 4.224 2.679 ( -0.838 -2.262 -1.487) 2.833 2.766 ( -0.657 -0.968 0.936) 1.498 2.791 ( 0.014 -2.250 -0.045) 2.251 3.241 ( 0.268 6.107 0.536) 6.136 3.249 ( 0.747 5.190 0.097) 5.244 3.270 ( 1.960 7.425 0.245) 7.683 3.294 ( 1.753 3.704 0.285) 4.107 3.379 ( -0.631 -0.610 0.905) 1.261 3.460 ( -1.445 3.361 -1.605) 3.995 3.532 ( -2.029 -0.555 -0.035) 2.103 3.585 ( -3.719 -2.398 -2.422) 5.044 3.969 ( -0.999 4.324 0.337) 4.450 3.994 ( -1.597 3.990 -0.335) 4.310 4.064 ( -0.951 1.038 1.043) 1.752 4.110 ( -1.885 -1.125 -0.475) 2.246 4.420 ( 0.656 -1.282 0.226) 1.457 4.432 ( 0.017 -1.904 -0.163) 1.911 4.480 ( -1.028 -0.624 1.170) 1.678 4.520 ( -0.794 -3.267 -0.558) 3.408 4.568 ( 3.208 1.191 1.289) 3.657 4.695 ( 0.338 0.683 0.615) 0.979 4.726 ( 2.033 -1.401 -0.841) 2.608 4.843 ( -0.231 -2.194 -1.186) 2.505 5.327 ( 0.602 1.362 1.473) 2.095 5.344 ( -0.119 -0.010 0.505) 0.519 5.374 ( -0.636 1.368 -0.559) 1.609 5.429 ( -1.060 -0.609 -2.116) 2.444 5.804 ( 0.033 3.320 -0.395) 3.344 5.813 ( 0.210 2.870 -0.453) 2.913 5.852 ( 0.247 0.622 0.185) 0.695 5.867 ( 0.282 -0.265 -0.028) 0.388 7.697 ( -0.048 12.945 0.194) 12.946 7.708 ( 0.014 12.711 -0.294) 12.714 7.731 ( 0.025 11.527 0.798) 11.554 7.776 ( -0.987 8.802 -0.865) 8.900 8.861 ( 0.129 17.325 -0.131) 17.326 8.872 ( 0.191 16.874 -0.690) 16.889 8.914 ( -0.519 16.921 0.771) 16.947 8.931 ( -1.371 15.628 -0.123) 15.688 9.543 ( -0.867 -8.489 0.027) 8.533 9.552 ( -1.073 -9.411 -0.020) 9.472 9.621 ( 0.926 -10.600 0.694) 10.663 9.645 ( 0.481 -11.223 -0.204) 11.235 10.215 ( 2.879 -2.259 0.300) 3.671 10.239 ( 1.885 -2.629 -0.674) 3.305 10.299 ( 1.015 -5.228 0.568) 5.356 10.320 ( 0.701 -5.623 -0.295) 5.674 11.753 ( 0.355 -2.192 0.082) 2.222 11.757 ( 0.297 -2.493 -0.032) 2.511 11.775 ( 0.299 -3.300 0.188) 3.319 11.786 ( 0.083 -3.674 -0.211) 3.681 13.701 ( 0.063 -6.096 0.379) 6.108 13.714 ( -0.240 -6.623 0.293) 6.634 13.723 ( 0.080 -6.975 -0.343) 6.984 13.734 ( -0.213 -7.645 -0.368) 7.657 25.728 ( 0.758 5.291 0.717) 5.392 25.773 ( 0.823 3.220 0.187) 3.328 25.821 ( 0.623 2.593 3.146) 4.124 25.993 ( -2.080 -4.433 -2.917) 5.699 26.706 ( 1.196 0.349 1.100) 1.661 26.798 ( -0.553 0.327 -1.424) 1.562 26.845 ( -1.261 -2.832 1.369) 3.389 26.983 ( -2.974 -5.297 -2.740) 6.664 ======================= Grid point 62 (27/45) ======================= q-point: ( 0.40 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 4.248 12.605 0.742) 13.322 1.249 ( -0.352 9.312 0.611) 9.338 1.361 ( 3.221 5.159 -1.273) 6.214 1.421 ( -1.710 4.802 -1.600) 5.343 1.454 ( 6.739 10.937 3.013) 13.195 1.573 ( -1.639 5.317 0.827) 5.625 1.624 ( 1.074 2.440 3.033) 4.038 1.657 ( -2.701 0.976 1.819) 3.399 1.746 ( 4.551 4.091 -1.504) 6.301 1.837 ( -2.366 2.506 -5.035) 6.101 1.914 ( 0.193 3.449 -1.171) 3.647 1.937 ( -1.658 1.754 -0.990) 2.609 2.047 ( 4.524 3.474 2.728) 6.323 2.134 ( -3.174 3.923 3.070) 5.907 2.146 ( 1.025 0.750 1.678) 2.104 2.182 ( -1.562 0.573 -0.915) 1.898 2.427 ( 0.497 4.059 -0.376) 4.106 2.455 ( -1.657 4.332 -2.636) 5.335 2.490 ( -0.521 1.534 -2.603) 3.066 2.529 ( -3.445 2.187 -2.980) 5.053 2.637 ( 1.157 2.826 2.473) 3.929 2.665 ( -1.058 1.965 0.560) 2.301 2.756 ( 0.219 -2.976 1.051) 3.164 2.776 ( -1.234 -2.969 0.120) 3.218 3.249 ( 0.623 8.221 1.738) 8.426 3.259 ( -0.051 8.646 1.341) 8.749 3.312 ( 2.092 3.131 -0.310) 3.779 3.340 ( 1.248 2.487 -0.881) 2.918 3.367 ( 0.442 -0.648 0.422) 0.890 3.417 ( -2.668 2.940 -0.901) 4.071 3.493 ( -1.049 -0.238 -1.043) 1.498 3.508 ( -2.672 -0.081 -1.470) 3.050 3.952 ( -0.386 4.478 0.398) 4.512 3.961 ( -1.211 4.190 0.292) 4.371 4.054 ( 0.189 0.566 -0.076) 0.601 4.072 ( -1.508 -0.236 -0.554) 1.624 4.428 ( 0.670 -0.027 0.524) 0.851 4.449 ( -0.567 -0.645 0.621) 1.060 4.462 ( 0.919 -2.403 0.049) 2.573 4.495 ( -1.553 -3.267 -0.552) 3.659 4.638 ( 3.161 0.949 1.820) 3.769 4.688 ( -1.351 1.646 2.243) 3.093 4.775 ( 2.562 -3.308 -2.237) 4.744 4.823 ( -1.754 -2.802 -1.630) 3.686 5.342 ( 0.585 0.519 0.356) 0.859 5.354 ( 0.615 0.502 0.006) 0.794 5.360 ( 0.143 0.715 0.187) 0.752 5.396 ( -1.936 -0.306 -1.001) 2.201 5.807 ( 0.264 3.322 0.129) 3.335 5.813 ( -0.191 3.078 0.054) 3.084 5.862 ( 0.522 0.707 -0.495) 1.009 5.869 ( -0.132 0.103 -0.555) 0.579 7.699 ( 0.217 12.646 0.184) 12.650 7.705 ( -0.297 12.435 -0.017) 12.438 7.736 ( 0.519 11.550 0.140) 11.563 7.753 ( -1.039 10.475 -0.419) 10.535 8.867 ( 0.454 16.931 -0.001) 16.937 8.875 ( -0.065 16.479 -0.319) 16.482 8.902 ( -0.453 17.385 0.245) 17.393 8.905 ( -0.810 17.340 0.085) 17.359 9.531 ( -0.264 -8.859 0.150) 8.864 9.534 ( -0.557 -9.152 0.142) 9.170 9.639 ( 0.708 -11.329 0.213) 11.353 9.649 ( -0.192 -11.564 -0.109) 11.566 10.272 ( 1.856 -3.297 0.047) 3.784 10.277 ( 1.232 -3.167 -0.173) 3.403 10.319 ( 0.803 -4.920 0.198) 4.989 10.329 ( -0.018 -5.193 -0.186) 5.196 11.761 ( 0.276 -2.341 0.095) 2.359 11.762 ( 0.129 -2.458 0.061) 2.463 11.782 ( 0.321 -3.334 0.007) 3.350 11.787 ( -0.093 -3.495 -0.139) 3.499 13.704 ( 0.163 -6.257 0.342) 6.268 13.708 ( -0.260 -6.451 0.301) 6.463 13.726 ( 0.135 -7.162 -0.338) 7.171 13.729 ( -0.225 -7.401 -0.350) 7.413 25.749 ( 1.201 5.202 1.607) 5.576 25.772 ( -0.817 4.763 2.230) 5.322 25.862 ( 3.122 0.531 -0.471) 3.202 25.934 ( -3.447 -1.806 -1.949) 4.352 26.738 ( 1.707 0.158 0.235) 1.731 26.773 ( -1.701 1.331 -1.214) 2.477 26.845 ( 1.664 -4.695 0.748) 5.037 26.907 ( -3.840 -4.905 -1.486) 6.404 ======================= Grid point 65 (28/45) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 0.000 -8.477 -0.531) 8.493 1.154 ( 0.000 8.477 -0.531) 8.493 1.437 ( 0.000 -5.015 -2.248) 5.495 1.437 ( 0.000 5.015 -2.248) 5.495 1.629 ( 0.000 -2.072 1.384) 2.492 1.629 ( 0.000 2.072 1.384) 2.492 1.668 ( 0.000 -4.718 1.754) 5.033 1.668 ( 0.000 4.718 1.754) 5.033 1.750 ( 0.000 -1.128 -1.345) 1.755 1.750 ( 0.000 1.128 -1.345) 1.755 1.976 ( 0.000 -1.014 -0.816) 1.302 1.976 ( 0.000 1.014 -0.816) 1.302 2.065 ( 0.000 -6.257 1.864) 6.529 2.065 ( 0.000 6.257 1.864) 6.529 2.207 ( 0.000 -0.442 -0.760) 0.879 2.207 ( 0.000 0.442 -0.760) 0.879 2.491 ( 0.000 -4.031 0.282) 4.041 2.491 ( 0.000 4.031 0.282) 4.041 2.568 ( 0.000 -3.827 -1.043) 3.966 2.568 ( 0.000 3.827 -1.043) 3.966 2.698 ( 0.000 -0.221 1.694) 1.709 2.698 ( 0.000 0.221 1.694) 1.709 2.774 ( 0.000 -0.937 -0.311) 0.987 2.774 ( 0.000 0.937 -0.311) 0.987 3.244 ( 0.000 -1.015 -0.832) 1.312 3.244 ( 0.000 1.015 -0.832) 1.312 3.312 ( 0.000 -0.236 0.850) 0.882 3.312 ( 0.000 0.236 0.850) 0.882 3.509 ( 0.000 -5.533 -0.532) 5.559 3.509 ( 0.000 5.533 -0.532) 5.559 3.554 ( 0.000 -0.082 -0.176) 0.194 3.554 ( 0.000 0.082 -0.176) 0.194 4.062 ( 0.000 -1.720 -0.200) 1.732 4.062 ( 0.000 1.720 -0.200) 1.732 4.080 ( 0.000 -0.799 0.327) 0.863 4.080 ( 0.000 0.799 0.327) 0.863 4.406 ( 0.000 -1.031 0.380) 1.099 4.406 ( 0.000 1.031 0.380) 1.099 4.480 ( 0.000 -1.000 -0.153) 1.012 4.480 ( 0.000 1.000 -0.153) 1.012 4.612 ( 0.000 -4.224 -2.052) 4.696 4.612 ( 0.000 4.224 -2.052) 4.696 4.790 ( 0.000 -3.718 1.847) 4.152 4.790 ( 0.000 3.718 1.847) 4.152 5.345 ( 0.000 -0.461 1.104) 1.196 5.345 ( 0.000 0.461 1.104) 1.196 5.417 ( 0.000 -1.619 -1.499) 2.207 5.417 ( 0.000 1.619 -1.499) 2.207 5.843 ( 0.000 -0.775 -0.156) 0.790 5.843 ( 0.000 0.775 -0.156) 0.790 5.851 ( 0.000 -1.140 -0.241) 1.165 5.851 ( 0.000 1.140 -0.241) 1.165 7.852 ( 0.000 -0.556 0.169) 0.581 7.852 ( 0.000 0.556 0.169) 0.581 7.866 ( 0.000 -1.378 -0.152) 1.386 7.866 ( 0.000 1.378 -0.152) 1.386 9.081 ( 0.000 -0.065 -0.793) 0.796 9.081 ( 0.000 0.065 -0.793) 0.796 9.119 ( 0.000 -0.291 0.577) 0.646 9.119 ( 0.000 0.291 0.577) 0.646 9.439 ( 0.000 -1.190 0.230) 1.212 9.439 ( 0.000 1.190 0.230) 1.212 9.475 ( 0.000 -1.675 0.140) 1.681 9.475 ( 0.000 1.675 0.140) 1.681 10.188 ( 0.000 -1.722 -0.161) 1.729 10.188 ( 0.000 1.722 -0.161) 1.729 10.231 ( 0.000 -1.425 0.139) 1.432 10.231 ( 0.000 1.425 0.139) 1.432 11.731 ( 0.000 -0.264 0.014) 0.264 11.731 ( 0.000 0.264 0.014) 0.264 11.737 ( 0.000 -0.723 0.005) 0.723 11.737 ( 0.000 0.723 0.005) 0.723 13.643 ( 0.000 -0.893 0.020) 0.893 13.643 ( 0.000 0.893 0.020) 0.893 13.645 ( 0.000 -0.171 -0.053) 0.179 13.645 ( 0.000 0.171 -0.053) 0.179 25.785 ( 0.000 -0.491 0.162) 0.517 25.785 ( 0.000 0.491 0.162) 0.517 25.897 ( 0.000 -5.376 0.965) 5.462 25.897 ( 0.000 5.376 0.965) 5.462 26.733 ( 0.000 -3.273 2.382) 4.048 26.733 ( 0.000 3.273 2.382) 4.048 26.917 ( 0.000 -4.230 -3.593) 5.550 26.917 ( 0.000 4.230 -3.593) 5.550 ======================= Grid point 67 (29/45) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 6.660 -6.854 -0.475) 9.568 1.234 ( 6.660 6.854 -0.475) 9.568 1.430 ( -0.577 -4.737 -1.818) 5.106 1.430 ( -0.577 4.737 -1.818) 5.106 1.624 ( -0.095 -3.095 0.780) 3.193 1.624 ( -0.095 3.095 0.780) 3.193 1.680 ( 0.596 -2.960 1.977) 3.609 1.680 ( 0.596 2.960 1.977) 3.609 1.757 ( 1.214 -3.802 -1.272) 4.189 1.757 ( 1.214 3.802 -1.272) 4.189 1.974 ( -0.512 -1.525 -0.975) 1.882 1.974 ( -0.512 1.525 -0.975) 1.882 2.078 ( 1.270 -5.325 2.073) 5.854 2.078 ( 1.270 5.325 2.073) 5.854 2.208 ( -0.267 -0.385 -0.001) 0.468 2.208 ( -0.267 0.385 -0.001) 0.468 2.483 ( -0.718 -3.169 -0.750) 3.334 2.483 ( -0.718 3.169 -0.750) 3.334 2.547 ( -1.660 -4.013 -1.973) 4.770 2.547 ( -1.660 4.013 -1.973) 4.770 2.679 ( -1.200 -1.318 2.601) 3.153 2.679 ( -1.200 1.318 2.601) 3.153 2.761 ( -1.335 -0.963 -0.176) 1.655 2.761 ( -1.335 0.963 -0.176) 1.655 3.262 ( 1.470 -0.803 -0.975) 1.939 3.262 ( 1.470 0.803 -0.975) 1.939 3.320 ( 0.652 -0.415 1.017) 1.277 3.320 ( 0.652 0.415 1.017) 1.277 3.493 ( -1.257 -5.341 -0.294) 5.495 3.493 ( -1.257 5.341 -0.294) 5.495 3.533 ( -1.813 -0.753 -0.339) 1.992 3.533 ( -1.813 0.753 -0.339) 1.992 4.052 ( -0.856 -0.965 -0.084) 1.292 4.052 ( -0.856 0.965 -0.084) 1.292 4.060 ( -1.518 -1.066 0.149) 1.861 4.060 ( -1.518 1.066 0.149) 1.861 4.409 ( 0.374 -0.593 0.205) 0.731 4.409 ( 0.374 0.593 0.205) 0.731 4.475 ( -0.602 -0.911 -0.170) 1.105 4.475 ( -0.602 0.911 -0.170) 1.105 4.638 ( 2.354 -3.975 -1.560) 4.876 4.638 ( 2.354 3.975 -1.560) 4.876 4.789 ( -0.374 -3.581 1.580) 3.932 4.789 ( -0.374 3.581 1.580) 3.932 5.344 ( 0.072 -0.301 0.921) 0.972 5.344 ( 0.072 0.301 0.921) 0.972 5.406 ( -0.938 -1.533 -1.247) 2.187 5.406 ( -0.938 1.533 -1.247) 2.187 5.847 ( 0.352 -1.159 -0.149) 1.221 5.847 ( 0.352 1.159 -0.149) 1.221 5.854 ( 0.239 -1.155 -0.289) 1.214 5.854 ( 0.239 1.155 -0.289) 1.214 7.853 ( 0.028 -0.780 0.132) 0.792 7.853 ( 0.028 0.780 0.132) 0.792 7.864 ( -0.226 -1.313 -0.122) 1.337 7.864 ( -0.226 1.313 -0.122) 1.337 9.082 ( 0.165 -0.148 -0.656) 0.692 9.082 ( 0.165 0.148 -0.656) 0.692 9.113 ( -0.524 -0.204 0.451) 0.721 9.113 ( -0.524 0.204 0.451) 0.721 9.439 ( 0.045 -2.161 0.227) 2.173 9.439 ( 0.045 2.161 0.227) 2.173 9.467 ( -0.667 -2.614 0.132) 2.701 9.467 ( -0.667 2.614 0.132) 2.701 10.211 ( 1.928 -1.340 -0.124) 2.351 10.211 ( 1.928 1.340 -0.124) 2.351 10.244 ( 1.073 -1.249 0.117) 1.651 10.244 ( 1.073 1.249 0.117) 1.651 11.735 ( 0.317 -0.286 0.009) 0.427 11.735 ( 0.317 0.286 0.009) 0.427 11.739 ( 0.212 -0.656 0.011) 0.690 11.739 ( 0.212 0.656 0.011) 0.690 13.642 ( -0.051 -0.827 0.014) 0.828 13.642 ( -0.051 0.827 0.014) 0.828 13.644 ( -0.082 -0.278 -0.047) 0.293 13.644 ( -0.082 0.278 -0.047) 0.293 25.799 ( 1.239 -1.169 0.248) 1.722 25.799 ( 1.239 1.169 0.248) 1.722 25.890 ( -0.695 -4.990 0.951) 5.127 25.890 ( -0.695 4.990 0.951) 5.127 26.739 ( 0.678 -2.961 1.789) 3.525 26.739 ( 0.678 2.961 1.789) 3.525 26.888 ( -2.623 -4.003 -3.056) 5.678 26.888 ( -2.623 4.003 -3.056) 5.678 ======================= Grid point 69 (30/45) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 4.375 -3.890 -0.438) 5.871 1.363 ( 4.375 3.890 -0.438) 5.871 1.414 ( -1.193 -2.922 -0.985) 3.306 1.414 ( -1.193 2.922 -0.985) 3.306 1.639 ( 1.544 -2.130 0.334) 2.652 1.639 ( 1.544 2.130 0.334) 2.652 1.672 ( -1.272 -1.792 1.075) 2.446 1.672 ( -1.272 1.792 1.075) 2.446 1.825 ( 5.250 -3.172 -0.911) 6.201 1.825 ( 5.250 3.172 -0.911) 6.201 1.933 ( -3.894 -0.847 -1.376) 4.216 1.933 ( -3.894 0.847 -1.376) 4.216 2.117 ( 2.475 -3.120 2.682) 4.801 2.117 ( 2.475 3.120 2.682) 4.801 2.177 ( -2.780 -1.155 2.340) 3.813 2.177 ( -2.780 1.155 2.340) 3.813 2.477 ( 0.701 -1.465 -2.714) 3.163 2.477 ( 0.701 1.465 -2.714) 3.163 2.509 ( -1.940 -2.536 -3.472) 4.717 2.509 ( -1.940 2.536 -3.472) 4.717 2.676 ( 1.217 -2.164 2.633) 3.619 2.676 ( 1.217 2.164 2.633) 3.619 2.719 ( -2.469 -1.571 0.768) 3.026 2.719 ( -2.469 1.571 0.768) 3.026 3.296 ( 1.676 -0.456 -0.294) 1.761 3.296 ( 1.676 0.456 -0.294) 1.761 3.324 ( -0.649 -0.618 0.685) 1.127 3.324 ( -0.649 0.618 0.685) 1.127 3.474 ( -0.076 -4.151 -0.145) 4.154 3.474 ( -0.076 4.151 -0.145) 4.154 3.493 ( -1.674 -2.023 -0.565) 2.686 3.493 ( -1.674 2.023 -0.565) 2.686 4.034 ( -0.597 -2.626 0.019) 2.693 4.034 ( -0.597 2.626 0.019) 2.693 4.036 ( -0.712 -3.217 -0.007) 3.294 4.036 ( -0.712 3.217 -0.007) 3.294 4.425 ( 1.185 -0.293 -0.074) 1.222 4.425 ( 1.185 0.293 -0.074) 1.222 4.453 ( -1.365 -0.703 -0.203) 1.548 4.453 ( -1.365 0.703 -0.203) 1.548 4.700 ( 3.356 -3.527 -0.412) 4.885 4.700 ( 3.356 3.527 -0.412) 4.885 4.762 ( -2.300 -3.412 0.771) 4.187 4.762 ( -2.300 3.412 0.771) 4.187 5.354 ( 0.984 -0.450 0.314) 1.127 5.354 ( 0.984 0.450 0.314) 1.127 5.381 ( -1.399 -1.109 -0.519) 1.859 5.381 ( -1.399 1.109 -0.519) 1.859 5.854 ( 0.298 -1.219 -0.227) 1.275 5.854 ( 0.298 1.219 -0.227) 1.275 5.857 ( 0.043 -1.036 -0.279) 1.074 5.857 ( 0.043 1.036 -0.279) 1.074 7.854 ( 0.137 -1.067 0.047) 1.076 7.854 ( 0.137 1.067 0.047) 1.076 7.858 ( -0.257 -1.209 -0.047) 1.237 7.858 ( -0.257 1.209 -0.047) 1.237 9.088 ( 0.434 -0.278 -0.305) 0.599 9.088 ( 0.434 0.278 -0.305) 0.599 9.100 ( -0.647 -0.260 0.115) 0.707 9.100 ( -0.647 0.260 0.115) 0.707 9.442 ( 0.304 -3.274 0.197) 3.294 9.442 ( 0.304 3.274 0.197) 3.294 9.452 ( -0.654 -3.484 0.148) 3.548 9.452 ( -0.654 3.484 0.148) 3.548 10.251 ( 1.449 -0.771 -0.038) 1.642 10.251 ( 1.449 0.771 -0.038) 1.642 10.262 ( 0.359 -0.865 0.054) 0.938 10.262 ( 0.359 0.865 0.054) 0.938 11.741 ( 0.249 -0.367 0.007) 0.444 11.741 ( 0.249 0.367 0.007) 0.444 11.743 ( 0.075 -0.507 0.014) 0.512 11.743 ( 0.075 0.507 0.014) 0.512 13.641 ( -0.010 -0.665 -0.004) 0.666 13.641 ( -0.010 0.665 -0.004) 0.666 13.642 ( -0.071 -0.470 -0.029) 0.476 13.642 ( -0.071 0.470 -0.029) 0.476 25.832 ( 1.819 -2.468 0.505) 3.107 25.832 ( 1.819 2.468 0.505) 3.107 25.868 ( -1.468 -3.915 0.808) 4.258 25.868 ( -1.468 3.915 0.808) 4.258 26.766 ( 2.018 -2.633 0.251) 3.327 26.766 ( 2.018 2.633 0.251) 3.327 26.823 ( -3.233 -3.265 -1.607) 4.868 26.823 ( -3.233 3.265 -1.607) 4.868 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 0.000 0.000 -12.481) 12.481 0.530 ( 0.000 0.000 12.481) 12.481 0.709 ( 0.000 0.000 -15.954) 15.954 0.709 ( 0.000 0.000 15.954) 15.954 1.152 ( 0.000 0.000 -0.526) 0.526 1.152 ( 0.000 0.000 0.526) 0.526 1.192 ( 0.000 0.000 -1.037) 1.037 1.192 ( 0.000 0.000 1.037) 1.037 1.358 ( 0.000 0.000 -0.742) 0.742 1.358 ( 0.000 0.000 0.742) 0.742 1.398 ( 0.000 0.000 -24.027) 24.027 1.398 ( 0.000 0.000 24.027) 24.027 1.645 ( 0.000 0.000 -2.030) 2.030 1.645 ( 0.000 0.000 2.030) 2.030 1.774 ( 0.000 0.000 -4.280) 4.280 1.774 ( 0.000 0.000 4.280) 4.280 1.915 ( 0.000 0.000 -3.918) 3.918 1.915 ( 0.000 0.000 3.918) 3.918 2.131 ( 0.000 0.000 -0.723) 0.723 2.131 ( 0.000 0.000 0.723) 0.723 2.177 ( 0.000 0.000 -3.929) 3.929 2.177 ( 0.000 0.000 3.929) 3.929 2.337 ( 0.000 0.000 -8.613) 8.613 2.337 ( 0.000 0.000 8.613) 8.613 2.756 ( 0.000 0.000 -1.464) 1.464 2.756 ( 0.000 0.000 1.464) 1.464 3.017 ( 0.000 0.000 -1.708) 1.708 3.017 ( 0.000 0.000 1.708) 1.708 3.613 ( 0.000 0.000 -1.658) 1.658 3.613 ( 0.000 0.000 1.658) 1.658 3.802 ( 0.000 0.000 -1.662) 1.662 3.802 ( 0.000 0.000 1.662) 1.662 3.870 ( 0.000 0.000 -2.617) 2.617 3.870 ( 0.000 0.000 2.617) 2.617 3.949 ( 0.000 0.000 -5.360) 5.360 3.949 ( 0.000 0.000 5.360) 5.360 4.514 ( 0.000 0.000 -1.529) 1.529 4.514 ( 0.000 0.000 1.529) 1.529 4.624 ( 0.000 0.000 -0.394) 0.394 4.624 ( 0.000 0.000 0.394) 0.394 4.844 ( 0.000 0.000 -8.342) 8.342 4.844 ( 0.000 0.000 8.342) 8.342 5.047 ( 0.000 0.000 -0.976) 0.976 5.047 ( 0.000 0.000 0.976) 0.976 5.177 ( 0.000 0.000 -0.459) 0.459 5.177 ( 0.000 0.000 0.459) 0.459 5.499 ( 0.000 0.000 -0.059) 0.059 5.499 ( 0.000 0.000 0.059) 0.059 5.591 ( 0.000 0.000 -1.164) 1.164 5.591 ( 0.000 0.000 1.164) 1.164 5.974 ( 0.000 0.000 -5.985) 5.985 5.974 ( 0.000 0.000 5.985) 5.985 6.997 ( 0.000 0.000 -0.100) 0.100 6.997 ( 0.000 0.000 0.100) 0.100 7.018 ( 0.000 0.000 -0.393) 0.393 7.018 ( 0.000 0.000 0.393) 0.393 8.027 ( 0.000 0.000 -0.257) 0.257 8.027 ( 0.000 0.000 0.257) 0.257 8.043 ( 0.000 0.000 -0.335) 0.335 8.043 ( 0.000 0.000 0.335) 0.335 9.890 ( 0.000 0.000 -3.258) 3.258 9.890 ( 0.000 0.000 3.258) 3.258 10.007 ( 0.000 0.000 -0.572) 0.572 10.007 ( 0.000 0.000 0.572) 0.572 10.415 ( 0.000 0.000 -0.849) 0.849 10.415 ( 0.000 0.000 0.849) 0.849 10.597 ( 0.000 0.000 -1.388) 1.388 10.597 ( 0.000 0.000 1.388) 1.388 11.915 ( 0.000 0.000 -0.441) 0.441 11.915 ( 0.000 0.000 0.441) 0.441 11.981 ( 0.000 0.000 -0.639) 0.639 11.981 ( 0.000 0.000 0.639) 0.639 14.059 ( 0.000 0.000 -1.402) 1.402 14.059 ( 0.000 0.000 1.402) 1.402 14.113 ( 0.000 0.000 -1.414) 1.414 14.113 ( 0.000 0.000 1.414) 1.414 25.525 ( 0.000 0.000 -2.774) 2.774 25.525 ( 0.000 0.000 2.774) 2.774 25.555 ( 0.000 0.000 -2.363) 2.363 25.555 ( 0.000 0.000 2.363) 2.363 26.734 ( 0.000 0.000 -0.548) 0.548 26.734 ( 0.000 0.000 0.548) 0.548 27.300 ( 0.000 0.000 -0.689) 0.689 27.300 ( 0.000 0.000 0.689) 0.689 ======================= Grid point 92 (32/45) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 4.099 0.000 -10.321) 11.105 0.579 ( 4.099 0.000 10.321) 11.105 0.849 ( 10.585 0.000 -12.464) 16.352 0.849 ( 10.585 0.000 12.464) 16.352 1.132 ( -1.929 0.000 -0.739) 2.066 1.132 ( -1.929 0.000 0.739) 2.066 1.209 ( 1.038 0.000 -4.273) 4.397 1.209 ( 1.038 0.000 4.273) 4.397 1.345 ( -0.994 0.000 -1.303) 1.639 1.345 ( -0.994 0.000 1.303) 1.639 1.453 ( 5.670 0.000 -22.286) 22.996 1.453 ( 5.670 0.000 22.286) 22.996 1.625 ( -1.551 0.000 -1.954) 2.495 1.625 ( -1.551 0.000 1.954) 2.495 1.766 ( -0.488 0.000 -3.559) 3.592 1.766 ( -0.488 0.000 3.559) 3.592 1.932 ( 1.242 0.000 -5.007) 5.159 1.932 ( 1.242 0.000 5.007) 5.159 2.126 ( -3.560 0.000 -5.803) 6.808 2.126 ( -3.560 0.000 5.803) 6.808 2.138 ( 0.576 0.000 -2.601) 2.664 2.138 ( 0.576 0.000 2.601) 2.664 2.332 ( -2.270 0.000 -6.239) 6.639 2.332 ( -2.270 0.000 6.239) 6.639 2.741 ( -0.707 0.000 -0.603) 0.929 2.741 ( -0.707 0.000 0.603) 0.929 2.989 ( -2.176 0.000 -1.425) 2.601 2.989 ( -2.176 0.000 1.425) 2.601 3.600 ( -0.697 0.000 -1.523) 1.674 3.600 ( -0.697 0.000 1.523) 1.674 3.807 ( 0.504 0.000 -1.782) 1.852 3.807 ( 0.504 0.000 1.782) 1.852 3.862 ( -0.676 0.000 -2.559) 2.647 3.862 ( -0.676 0.000 2.559) 2.647 3.884 ( -5.321 0.000 -4.297) 6.840 3.884 ( -5.321 0.000 4.297) 6.840 4.551 ( 2.603 0.000 -2.253) 3.443 4.551 ( 2.603 0.000 2.253) 3.443 4.629 ( 0.289 0.000 -2.034) 2.055 4.629 ( 0.289 0.000 2.034) 2.055 4.867 ( 2.308 0.000 -6.416) 6.818 4.867 ( 2.308 0.000 6.416) 6.818 5.069 ( 1.395 0.000 -3.095) 3.395 5.069 ( 1.395 0.000 3.095) 3.395 5.177 ( -0.016 0.000 -0.370) 0.370 5.177 ( -0.016 0.000 0.370) 0.370 5.499 ( -0.043 0.000 -0.049) 0.065 5.499 ( -0.043 0.000 0.049) 0.065 5.604 ( 1.228 0.000 -1.558) 1.984 5.604 ( 1.228 0.000 1.558) 1.984 5.891 ( -6.665 0.000 -4.286) 7.924 5.891 ( -6.665 0.000 4.286) 7.924 6.999 ( 0.192 0.000 -0.135) 0.235 6.999 ( 0.192 0.000 0.135) 0.235 7.016 ( -0.190 0.000 -0.371) 0.417 7.016 ( -0.190 0.000 0.371) 0.417 8.027 ( -0.010 0.000 -0.205) 0.206 8.027 ( -0.010 0.000 0.205) 0.206 8.043 ( 0.006 0.000 -0.268) 0.268 8.043 ( 0.006 0.000 0.268) 0.268 9.894 ( 0.362 0.000 -2.577) 2.603 9.894 ( 0.362 0.000 2.577) 2.603 10.017 ( 0.629 0.000 -3.125) 3.188 10.017 ( 0.629 0.000 3.125) 3.188 10.476 ( 4.803 0.000 -1.138) 4.936 10.476 ( 4.803 0.000 1.138) 4.936 10.606 ( 0.627 0.000 -1.455) 1.584 10.606 ( 0.627 0.000 1.455) 1.584 11.921 ( 0.591 0.000 -0.340) 0.682 11.921 ( 0.591 0.000 0.340) 0.682 11.981 ( -0.057 0.000 -0.575) 0.577 11.981 ( -0.057 0.000 0.575) 0.577 14.063 ( 0.410 0.000 -1.412) 1.471 14.063 ( 0.410 0.000 1.412) 1.471 14.105 ( -0.634 0.000 -1.342) 1.484 14.105 ( -0.634 0.000 1.342) 1.484 25.526 ( 0.032 0.000 -2.350) 2.350 25.526 ( 0.032 0.000 2.350) 2.350 25.554 ( -0.090 0.000 -2.018) 2.020 25.554 ( -0.090 0.000 2.018) 2.020 26.760 ( 2.348 0.000 -0.789) 2.477 26.760 ( 2.348 0.000 0.789) 2.477 27.235 ( -5.268 0.000 -2.045) 5.651 27.235 ( -5.268 0.000 2.045) 5.651 ======================= Grid point 94 (33/45) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 2.890 0.000 -4.423) 5.284 0.663 ( 2.890 0.000 4.423) 5.284 1.036 ( 5.839 0.000 -7.499) 9.504 1.036 ( 5.839 0.000 7.499) 9.504 1.084 ( -1.890 0.000 -1.047) 2.161 1.084 ( -1.890 0.000 1.047) 2.161 1.206 ( -1.331 0.000 -4.899) 5.077 1.206 ( -1.331 0.000 4.899) 5.077 1.330 ( -0.340 0.000 -0.639) 0.723 1.330 ( -0.340 0.000 0.639) 0.723 1.597 ( -0.870 0.000 -0.763) 1.157 1.597 ( -0.870 0.000 0.763) 1.157 1.619 ( 7.948 0.000 -10.877) 13.471 1.619 ( 7.948 0.000 10.877) 13.471 1.761 ( -0.370 0.000 -3.187) 3.208 1.761 ( -0.370 0.000 3.187) 3.208 1.953 ( 0.581 0.000 -2.461) 2.529 1.953 ( 0.581 0.000 2.461) 2.529 2.080 ( 0.509 0.000 -6.977) 6.996 2.080 ( 0.509 0.000 6.977) 6.996 2.149 ( 0.380 0.000 -1.532) 1.579 2.149 ( 0.380 0.000 1.532) 1.579 2.211 ( -8.008 0.000 -1.469) 8.141 2.211 ( -8.008 0.000 1.469) 8.141 2.754 ( 1.421 0.000 -1.792) 2.287 2.754 ( 1.421 0.000 1.792) 2.287 2.942 ( -1.909 0.000 -0.772) 2.059 2.942 ( -1.909 0.000 0.772) 2.059 3.608 ( 1.455 0.000 -1.590) 2.155 3.608 ( 1.455 0.000 1.590) 2.155 3.770 ( -4.438 0.000 -2.625) 5.157 3.770 ( -4.438 0.000 2.625) 5.157 3.822 ( 0.902 0.000 -2.028) 2.220 3.822 ( 0.902 0.000 2.028) 2.220 3.844 ( -1.008 0.000 -2.328) 2.537 3.844 ( -1.008 0.000 2.328) 2.537 4.591 ( 0.929 0.000 -1.438) 1.712 4.591 ( 0.929 0.000 1.438) 1.712 4.635 ( 0.304 0.000 -1.374) 1.407 4.635 ( 0.304 0.000 1.374) 1.407 4.921 ( 2.017 0.000 -2.813) 3.461 4.921 ( 2.017 0.000 2.813) 3.461 5.083 ( 0.035 0.000 -2.356) 2.356 5.083 ( 0.035 0.000 2.356) 2.356 5.177 ( -0.009 0.000 -0.140) 0.141 5.177 ( -0.009 0.000 0.140) 0.141 5.498 ( -0.027 0.000 -0.020) 0.033 5.498 ( -0.027 0.000 0.020) 0.033 5.641 ( 2.134 0.000 -2.041) 2.953 5.641 ( 2.134 0.000 2.041) 2.953 5.759 ( -4.807 0.000 -3.136) 5.740 5.759 ( -4.807 0.000 3.136) 5.740 7.004 ( 0.309 0.000 -0.218) 0.378 7.004 ( 0.309 0.000 0.218) 0.378 7.011 ( -0.308 0.000 -0.308) 0.435 7.011 ( -0.308 0.000 0.308) 0.435 8.027 ( -0.006 0.000 -0.077) 0.077 8.027 ( -0.006 0.000 0.077) 0.077 8.043 ( 0.004 0.000 -0.101) 0.101 8.043 ( 0.004 0.000 0.101) 0.101 9.901 ( 0.228 0.000 -0.997) 1.023 9.901 ( 0.228 0.000 0.997) 1.023 10.025 ( 0.135 0.000 -1.498) 1.505 10.025 ( 0.135 0.000 1.498) 1.505 10.568 ( 3.384 0.000 -2.265) 4.072 10.568 ( 3.384 0.000 2.265) 4.072 10.610 ( -0.599 0.000 -1.800) 1.897 10.610 ( -0.599 0.000 1.800) 1.897 11.934 ( 0.442 0.000 -0.138) 0.463 11.934 ( 0.442 0.000 0.138) 0.463 11.979 ( -0.105 0.000 -0.274) 0.294 11.979 ( -0.105 0.000 0.274) 0.294 14.075 ( 0.666 0.000 -1.407) 1.556 14.075 ( 0.666 0.000 1.407) 1.556 14.090 ( -0.760 0.000 -1.359) 1.557 14.090 ( -0.760 0.000 1.359) 1.557 25.527 ( 0.023 0.000 -0.978) 0.978 25.527 ( 0.023 0.000 0.978) 0.978 25.553 ( -0.059 0.000 -0.851) 0.853 25.553 ( -0.059 0.000 0.851) 0.853 26.814 ( 2.095 0.000 -0.720) 2.215 26.814 ( 2.095 0.000 0.720) 2.215 27.132 ( -3.427 0.000 -1.676) 3.815 27.132 ( -3.427 0.000 1.676) 3.815 ======================= Grid point 100 (34/45) ======================= q-point: ( 0.00 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.000 4.189 -14.734) 15.318 0.741 ( 0.000 4.189 14.734) 15.318 0.958 ( 0.000 16.527 -5.429) 17.395 0.958 ( 0.000 16.527 5.429) 17.395 1.252 ( 0.000 8.727 -1.063) 8.791 1.252 ( 0.000 8.727 1.063) 8.791 1.350 ( 0.000 7.092 -10.445) 12.625 1.350 ( 0.000 7.092 10.445) 12.625 1.464 ( 0.000 14.743 -5.446) 15.717 1.464 ( 0.000 14.743 5.446) 15.717 1.645 ( 0.000 21.163 -0.650) 21.173 1.645 ( 0.000 21.163 0.650) 21.173 1.739 ( 0.000 0.389 -3.799) 3.819 1.739 ( 0.000 0.389 3.799) 3.819 1.908 ( 0.000 19.616 -3.130) 19.864 1.908 ( 0.000 19.616 3.130) 19.864 2.132 ( 0.000 4.883 -2.010) 5.281 2.132 ( 0.000 4.883 2.010) 5.281 2.192 ( 0.000 10.869 -3.002) 11.276 2.192 ( 0.000 10.869 3.002) 11.276 2.327 ( 0.000 12.152 -3.948) 12.777 2.327 ( 0.000 12.152 3.948) 12.777 2.503 ( 0.000 15.314 -8.121) 17.334 2.503 ( 0.000 15.314 8.121) 17.334 2.795 ( 0.000 6.044 -1.023) 6.130 2.795 ( 0.000 6.044 1.023) 6.130 3.017 ( 0.000 0.912 -1.940) 2.143 3.017 ( 0.000 0.912 1.940) 2.143 3.592 ( 0.000 -1.991 -1.197) 2.323 3.592 ( 0.000 -1.991 1.197) 2.323 3.683 ( 0.000 -8.759 -0.055) 8.759 3.683 ( 0.000 -8.759 0.055) 8.759 3.856 ( 0.000 2.015 -1.165) 2.328 3.856 ( 0.000 2.015 1.165) 2.328 4.059 ( 0.000 4.723 -3.494) 5.875 4.059 ( 0.000 4.723 3.494) 5.875 4.502 ( 0.000 -1.267 -1.587) 2.031 4.502 ( 0.000 -1.267 1.587) 2.031 4.606 ( 0.000 -1.661 -0.337) 1.694 4.606 ( 0.000 -1.661 0.337) 1.694 4.786 ( 0.000 -5.144 -7.535) 9.123 4.786 ( 0.000 -5.144 7.535) 9.123 4.937 ( 0.000 -7.703 -3.890) 8.630 4.937 ( 0.000 -7.703 3.890) 8.630 5.261 ( 0.000 5.189 -3.181) 6.087 5.261 ( 0.000 5.189 3.181) 6.087 5.443 ( 0.000 -4.338 -0.223) 4.344 5.443 ( 0.000 -4.338 0.223) 4.344 5.622 ( 0.000 3.012 -1.245) 3.259 5.622 ( 0.000 3.012 1.245) 3.259 5.908 ( 0.000 -3.356 -2.220) 4.024 5.908 ( 0.000 -3.356 2.220) 4.024 7.126 ( 0.000 11.118 -0.123) 11.119 7.126 ( 0.000 11.118 0.123) 11.119 7.217 ( 0.000 15.185 -3.141) 15.507 7.217 ( 0.000 15.185 3.141) 15.507 8.152 ( 0.000 11.047 -0.139) 11.048 8.152 ( 0.000 11.047 0.139) 11.048 8.204 ( 0.000 15.183 -2.517) 15.390 8.204 ( 0.000 15.183 2.517) 15.390 9.847 ( 0.000 -4.074 -2.913) 5.009 9.847 ( 0.000 -4.074 2.913) 5.009 9.956 ( 0.000 -4.689 -1.162) 4.831 9.956 ( 0.000 -4.689 1.162) 4.831 10.373 ( 0.000 -3.957 -1.024) 4.087 10.373 ( 0.000 -3.957 1.024) 4.087 10.548 ( 0.000 -4.546 -1.295) 4.727 10.548 ( 0.000 -4.546 1.295) 4.727 11.885 ( 0.000 -2.738 -0.389) 2.766 11.885 ( 0.000 -2.738 0.389) 2.766 11.947 ( 0.000 -3.173 -0.619) 3.232 11.947 ( 0.000 -3.173 0.619) 3.232 14.006 ( 0.000 -5.066 -1.282) 5.226 14.006 ( 0.000 -5.066 1.282) 5.226 14.054 ( 0.000 -5.634 -1.311) 5.784 14.054 ( 0.000 -5.634 1.311) 5.784 25.565 ( 0.000 3.354 -2.710) 4.312 25.565 ( 0.000 3.354 2.710) 4.312 25.706 ( 0.000 11.206 -8.037) 13.790 25.706 ( 0.000 11.206 8.037) 13.790 26.728 ( 0.000 -0.487 -0.014) 0.487 26.728 ( 0.000 -0.487 0.014) 0.487 27.223 ( 0.000 -6.682 -1.433) 6.834 27.223 ( 0.000 -6.682 1.433) 6.834 ======================= Grid point 102 (35/45) ======================= q-point: ( 0.20 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 8.837 3.184 -11.462) 14.819 0.864 ( 8.837 3.184 11.462) 14.819 0.984 ( 2.645 16.975 -4.741) 17.822 0.984 ( 2.645 16.975 4.741) 17.822 1.255 ( -0.189 7.646 -3.229) 8.302 1.255 ( -0.189 7.646 3.229) 8.302 1.359 ( 1.008 9.208 -6.450) 11.287 1.359 ( 1.008 9.208 6.450) 11.287 1.490 ( 2.688 12.939 -7.649) 15.269 1.490 ( 2.688 12.939 7.649) 15.269 1.625 ( -1.114 16.917 -1.153) 16.993 1.625 ( -1.114 16.917 1.153) 16.993 1.762 ( 1.985 5.362 -3.017) 6.465 1.762 ( 1.985 5.362 3.017) 6.465 1.884 ( -2.079 16.869 -4.350) 17.544 1.884 ( -2.079 16.869 4.350) 17.544 2.111 ( -1.509 7.212 -1.208) 7.466 2.111 ( -1.509 7.212 1.208) 7.466 2.179 ( -1.658 8.647 -5.133) 10.191 2.179 ( -1.658 8.647 5.133) 10.191 2.308 ( -1.286 14.422 -1.625) 14.570 2.308 ( -1.286 14.422 1.625) 14.570 2.504 ( -1.137 15.815 -7.259) 17.438 2.504 ( -1.137 15.815 7.259) 17.438 2.764 ( -2.128 4.479 -0.919) 5.043 2.764 ( -2.128 4.479 0.919) 5.043 2.996 ( -1.428 1.441 -0.909) 2.223 2.996 ( -1.428 1.441 0.909) 2.223 3.575 ( -1.063 -2.311 -0.525) 2.598 3.575 ( -1.063 -2.311 0.525) 2.598 3.671 ( -1.287 -8.586 -0.170) 8.683 3.671 ( -1.287 -8.586 0.170) 8.683 3.852 ( -0.237 1.910 -0.951) 2.146 3.852 ( -0.237 1.910 0.951) 2.146 4.012 ( -3.670 5.035 -2.517) 6.720 4.012 ( -3.670 5.035 2.517) 6.720 4.525 ( 1.797 -2.322 -2.119) 3.621 4.525 ( 1.797 -2.322 2.119) 3.621 4.605 ( -0.292 -2.086 -2.320) 3.133 4.605 ( -0.292 -2.086 2.320) 3.133 4.812 ( 2.548 -4.881 -6.207) 8.298 4.812 ( 2.548 -4.881 6.207) 8.298 4.953 ( 0.982 -7.836 -4.011) 8.858 4.953 ( 0.982 -7.836 4.011) 8.858 5.267 ( 0.469 5.287 -2.865) 6.031 5.267 ( 0.469 5.287 2.865) 6.031 5.438 ( -0.401 -4.486 -0.240) 4.511 5.438 ( -0.401 -4.486 0.240) 4.511 5.634 ( 1.126 2.883 -1.429) 3.409 5.634 ( 1.126 2.883 1.429) 3.409 5.865 ( -3.541 -1.058 -2.417) 4.416 5.865 ( -3.541 -1.058 2.417) 4.416 7.129 ( 0.273 11.250 -0.137) 11.254 7.129 ( 0.273 11.250 0.137) 11.254 7.198 ( -1.514 14.627 -2.128) 14.858 7.198 ( -1.514 14.627 2.128) 14.858 8.152 ( 0.007 11.228 -0.187) 11.230 8.152 ( 0.007 11.228 0.187) 11.230 8.188 ( -1.171 14.192 -1.381) 14.307 8.188 ( -1.171 14.192 1.381) 14.307 9.849 ( 0.183 -4.332 -2.191) 4.858 9.849 ( 0.183 -4.332 2.191) 4.858 9.968 ( 0.790 -4.627 -2.360) 5.253 9.968 ( 0.790 -4.627 2.360) 5.253 10.425 ( 4.260 -4.652 -0.366) 6.318 10.425 ( 4.260 -4.652 0.366) 6.318 10.555 ( 0.535 -4.603 -1.318) 4.817 10.555 ( 0.535 -4.603 1.318) 4.817 11.891 ( 0.544 -2.784 -0.321) 2.854 11.891 ( 0.544 -2.784 0.321) 2.854 11.947 ( -0.027 -3.141 -0.553) 3.190 11.947 ( -0.027 -3.141 0.553) 3.190 14.010 ( 0.344 -5.134 -1.281) 5.303 14.010 ( 0.344 -5.134 1.281) 5.303 14.047 ( -0.571 -5.555 -1.248) 5.722 14.047 ( -0.571 -5.555 1.248) 5.722 25.570 ( 0.459 3.758 -2.631) 4.610 25.570 ( 0.459 3.758 2.631) 4.610 25.686 ( -1.654 10.231 -6.475) 12.221 25.686 ( -1.654 10.231 6.475) 12.221 26.750 ( 2.019 -0.857 -0.336) 2.219 26.750 ( 2.019 -0.857 0.336) 2.219 27.172 ( -4.173 -5.565 -2.485) 7.387 27.172 ( -4.173 -5.565 2.485) 7.387 ======================= Grid point 104 (36/45) ======================= q-point: ( 0.40 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 3.350 10.487 -4.933) 12.064 0.992 ( 3.350 10.487 4.933) 12.064 1.049 ( 1.746 6.489 -5.329) 8.576 1.049 ( 1.746 6.489 5.329) 8.576 1.239 ( -0.711 9.869 -4.021) 10.680 1.239 ( -0.711 9.869 4.021) 10.680 1.384 ( 0.855 15.790 -1.129) 15.853 1.384 ( 0.855 15.790 1.129) 15.853 1.568 ( 3.747 10.651 -4.079) 12.006 1.568 ( 3.747 10.651 4.079) 12.006 1.617 ( -0.061 10.444 -2.359) 10.707 1.617 ( -0.061 10.444 2.359) 10.707 1.793 ( -0.396 7.069 -2.096) 7.384 1.793 ( -0.396 7.069 2.096) 7.384 1.867 ( 1.991 12.665 -4.382) 13.549 1.867 ( 1.991 12.665 4.382) 13.549 2.083 ( -0.841 10.785 -2.918) 11.204 2.083 ( -0.841 10.785 2.918) 11.204 2.138 ( -1.704 4.888 -6.158) 8.045 2.138 ( -1.704 4.888 6.158) 8.045 2.262 ( -3.081 15.559 -1.577) 15.939 2.262 ( -3.081 15.559 1.577) 15.939 2.448 ( -2.345 19.493 -2.189) 19.755 2.448 ( -2.345 19.493 2.189) 19.755 2.751 ( 0.617 1.196 -1.271) 1.851 2.751 ( 0.617 1.196 1.271) 1.851 2.970 ( -0.934 3.270 -0.248) 3.410 2.970 ( -0.934 3.270 0.248) 3.410 3.575 ( 1.331 -3.302 -0.199) 3.565 3.575 ( 1.331 -3.302 0.199) 3.565 3.628 ( -2.613 -7.537 -0.343) 7.984 3.628 ( -2.613 -7.537 0.343) 7.984 3.852 ( 0.184 1.467 -0.457) 1.548 3.852 ( 0.184 1.467 0.457) 1.548 3.944 ( -2.144 5.178 -0.963) 5.686 3.944 ( -2.144 5.178 0.963) 5.686 4.562 ( 1.515 -2.959 -2.500) 4.159 4.562 ( 1.515 -2.959 2.500) 4.159 4.591 ( -0.937 -3.237 -2.677) 4.304 4.591 ( -0.937 -3.237 2.677) 4.304 4.872 ( 2.388 -4.283 -3.469) 6.006 4.872 ( 2.388 -4.283 3.469) 6.006 4.960 ( -0.349 -8.277 -2.956) 8.796 4.960 ( -0.349 -8.277 2.956) 8.796 5.275 ( 0.187 5.423 -1.287) 5.577 5.275 ( 0.187 5.423 1.287) 5.577 5.431 ( -0.212 -4.646 -0.139) 4.653 5.431 ( -0.212 -4.646 0.139) 4.653 5.662 ( 1.164 2.170 -1.179) 2.730 5.662 ( 1.164 2.170 1.179) 2.730 5.793 ( -2.485 2.537 -1.750) 3.959 5.793 ( -2.485 2.537 1.750) 3.959 7.138 ( 0.465 11.609 -0.180) 11.620 7.138 ( 0.465 11.609 0.180) 11.620 7.169 ( -1.060 13.456 -0.745) 13.518 7.169 ( -1.060 13.456 0.745) 13.518 8.153 ( 0.123 11.961 -0.193) 11.963 8.153 ( 0.123 11.961 0.193) 11.963 8.167 ( -0.640 12.343 -0.263) 12.362 8.167 ( -0.640 12.343 0.263) 12.362 9.853 ( 0.134 -4.655 -0.795) 4.725 9.853 ( 0.134 -4.655 0.795) 4.725 9.979 ( 0.239 -4.426 -1.130) 4.574 9.979 ( 0.239 -4.426 1.130) 4.574 10.511 ( 3.244 -5.439 -1.444) 6.496 10.511 ( 3.244 -5.439 1.444) 6.496 10.558 ( -0.603 -4.546 -1.388) 4.791 10.558 ( -0.603 -4.546 1.388) 4.791 11.903 ( 0.399 -2.883 -0.142) 2.914 11.903 ( 0.399 -2.883 0.142) 2.914 11.946 ( -0.075 -3.072 -0.260) 3.084 11.946 ( -0.075 -3.072 0.260) 3.084 14.019 ( 0.547 -5.315 -1.210) 5.479 14.019 ( 0.547 -5.315 1.210) 5.479 14.034 ( -0.658 -5.391 -1.176) 5.557 14.034 ( -0.658 -5.391 1.176) 5.557 25.582 ( 0.518 4.786 -1.669) 5.095 25.582 ( 0.518 4.786 1.669) 5.095 25.653 ( -1.159 8.269 -2.899) 8.839 25.653 ( -1.159 8.269 2.899) 8.839 26.797 ( 1.815 -1.556 -0.495) 2.442 26.797 ( 1.815 -1.556 0.495) 2.442 27.088 ( -2.889 -4.089 -1.650) 5.271 27.088 ( -2.889 -4.089 1.650) 5.271 ======================= Grid point 110 (37/45) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 0.000 8.302 -11.673) 14.324 0.874 ( 0.000 8.302 11.673) 14.324 1.124 ( 0.000 6.731 -7.427) 10.023 1.124 ( 0.000 6.731 7.427) 10.023 1.334 ( 0.000 5.789 -6.452) 8.669 1.334 ( 0.000 5.789 6.452) 8.669 1.616 ( 0.000 1.287 -2.027) 2.401 1.616 ( 0.000 1.287 2.027) 2.401 1.650 ( 0.000 12.687 -1.702) 12.801 1.650 ( 0.000 12.687 1.702) 12.801 1.834 ( 0.000 8.063 -2.733) 8.513 1.834 ( 0.000 8.063 2.733) 8.513 2.046 ( 0.000 12.273 -0.822) 12.300 2.046 ( 0.000 12.273 0.822) 12.300 2.091 ( 0.000 -2.911 -4.551) 5.403 2.091 ( 0.000 -2.911 4.551) 5.403 2.292 ( 0.000 14.969 -5.730) 16.028 2.292 ( 0.000 14.969 5.730) 16.028 2.431 ( 0.000 12.234 -5.488) 13.408 2.431 ( 0.000 12.234 5.488) 13.408 2.642 ( 0.000 2.434 -4.540) 5.151 2.642 ( 0.000 2.434 4.540) 5.151 2.707 ( 0.000 12.901 -2.142) 13.078 2.707 ( 0.000 12.901 2.142) 13.078 2.993 ( 0.000 12.824 -2.798) 13.125 2.993 ( 0.000 12.824 2.798) 13.125 3.129 ( 0.000 8.976 -4.183) 9.902 3.129 ( 0.000 8.976 4.183) 9.902 3.486 ( 0.000 -6.623 -1.066) 6.709 3.486 ( 0.000 -6.623 1.066) 6.709 3.594 ( 0.000 -1.165 -1.150) 1.637 3.594 ( 0.000 -1.165 1.150) 1.637 3.911 ( 0.000 3.492 -0.392) 3.514 3.911 ( 0.000 3.492 0.392) 3.514 4.113 ( 0.000 1.033 -2.609) 2.806 4.113 ( 0.000 1.033 2.609) 2.806 4.466 ( 0.000 -2.113 -1.352) 2.509 4.466 ( 0.000 -2.113 1.352) 2.509 4.564 ( 0.000 -2.376 -0.170) 2.382 4.564 ( 0.000 -2.376 0.170) 2.382 4.666 ( 0.000 -5.777 -6.109) 8.408 4.666 ( 0.000 -5.777 6.109) 8.408 4.808 ( 0.000 -3.834 -5.490) 6.696 4.808 ( 0.000 -3.834 5.490) 6.696 5.341 ( 0.000 2.557 -3.455) 4.298 5.341 ( 0.000 2.557 3.455) 4.298 5.374 ( 0.000 -1.855 -0.486) 1.918 5.374 ( 0.000 -1.855 0.486) 1.918 5.708 ( 0.000 4.927 -0.616) 4.965 5.708 ( 0.000 4.927 0.616) 4.965 5.873 ( 0.000 -0.643 -0.516) 0.824 5.873 ( 0.000 -0.643 0.516) 0.824 7.401 ( 0.000 15.146 -0.202) 15.148 7.401 ( 0.000 15.146 0.202) 15.148 7.516 ( 0.000 13.655 -3.067) 13.995 7.516 ( 0.000 13.655 3.067) 13.995 8.471 ( 0.000 19.245 -0.209) 19.246 8.471 ( 0.000 19.245 0.209) 19.246 8.566 ( 0.000 19.368 -2.250) 19.499 8.566 ( 0.000 19.368 2.250) 19.499 9.731 ( 0.000 -7.318 -1.712) 7.515 9.731 ( 0.000 -7.318 1.712) 7.515 9.825 ( 0.000 -8.255 -1.207) 8.342 9.825 ( 0.000 -8.255 1.207) 8.342 10.274 ( 0.000 -5.144 -1.202) 5.283 10.274 ( 0.000 -5.144 1.202) 5.283 10.430 ( 0.000 -6.644 -0.896) 6.704 10.430 ( 0.000 -6.644 0.896) 6.704 11.816 ( 0.000 -3.706 -0.280) 3.716 11.816 ( 0.000 -3.706 0.280) 3.716 11.865 ( 0.000 -4.587 -0.531) 4.618 11.865 ( 0.000 -4.587 0.531) 4.618 13.868 ( 0.000 -8.041 -0.971) 8.100 13.868 ( 0.000 -8.041 0.971) 8.100 13.900 ( 0.000 -8.921 -1.007) 8.978 13.900 ( 0.000 -8.921 1.007) 8.978 25.650 ( 0.000 4.620 -2.285) 5.154 25.650 ( 0.000 4.620 2.285) 5.154 25.882 ( 0.000 5.163 -8.973) 10.353 25.882 ( 0.000 5.163 8.973) 10.353 26.723 ( 0.000 0.262 -1.548) 1.570 26.723 ( 0.000 0.262 1.548) 1.570 27.072 ( 0.000 -7.567 -3.641) 8.397 27.072 ( 0.000 -7.567 3.641) 8.397 ======================= Grid point 112 (38/45) ======================= q-point: ( 0.20 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 6.969 7.240 -9.604) 13.901 0.971 ( 6.969 7.240 9.604) 13.901 1.160 ( 3.360 6.586 -5.584) 9.265 1.160 ( 3.360 6.586 5.584) 9.265 1.342 ( 1.332 5.173 -8.266) 9.841 1.342 ( 1.332 5.173 8.266) 9.841 1.615 ( -1.051 6.286 -1.809) 6.625 1.615 ( -1.051 6.286 1.809) 6.625 1.655 ( 1.539 7.660 -2.329) 8.153 1.655 ( 1.539 7.660 2.329) 8.153 1.832 ( -0.272 7.434 -1.537) 7.596 1.832 ( -0.272 7.434 1.537) 7.596 2.026 ( -1.291 7.170 -4.876) 8.767 2.026 ( -1.291 7.170 4.876) 8.767 2.084 ( -1.001 4.999 -4.106) 6.546 2.084 ( -1.001 4.999 4.106) 6.546 2.285 ( -0.446 12.745 -2.591) 13.013 2.285 ( -0.446 12.745 2.591) 13.013 2.414 ( -1.756 12.143 -5.197) 13.324 2.414 ( -1.756 12.143 5.197) 13.324 2.636 ( -0.380 2.112 -3.819) 4.380 2.636 ( -0.380 2.112 3.819) 4.380 2.695 ( -1.259 12.602 -1.877) 12.803 2.695 ( -1.259 12.602 1.877) 12.803 2.998 ( 0.122 15.166 -1.692) 15.261 2.998 ( 0.122 15.166 1.692) 15.261 3.114 ( -0.868 10.160 -3.969) 10.942 3.114 ( -0.868 10.160 3.969) 10.942 3.477 ( -0.835 -6.232 -0.833) 6.342 3.477 ( -0.835 -6.232 0.833) 6.342 3.568 ( -1.997 -2.074 -0.556) 2.932 3.568 ( -1.997 -2.074 0.556) 2.932 3.902 ( -0.737 3.191 -0.570) 3.324 3.902 ( -0.737 3.191 0.570) 3.324 4.077 ( -2.863 1.718 -2.212) 4.005 4.077 ( -2.863 1.718 2.212) 4.005 4.471 ( 0.599 -2.642 -1.705) 3.201 4.471 ( 0.599 -2.642 1.705) 3.201 4.557 ( -0.875 -2.542 -2.149) 3.442 4.557 ( -0.875 -2.542 2.149) 3.442 4.698 ( 2.877 -5.613 -5.606) 8.438 4.698 ( 2.877 -5.613 5.606) 8.438 4.820 ( 0.656 -4.220 -5.165) 6.702 4.820 ( 0.656 -4.220 5.165) 6.702 5.346 ( 0.358 2.390 -3.061) 3.900 5.346 ( 0.358 2.390 3.061) 3.900 5.368 ( -0.467 -1.894 -0.317) 1.976 5.368 ( -0.467 -1.894 0.317) 1.976 5.717 ( 0.761 4.742 -0.797) 4.869 5.717 ( 0.761 4.742 0.797) 4.869 5.860 ( -1.097 0.191 -1.060) 1.537 5.860 ( -1.097 0.191 1.060) 1.537 7.405 ( 0.362 15.067 -0.277) 15.074 7.405 ( 0.362 15.067 0.277) 15.074 7.499 ( -1.477 14.134 -2.398) 14.412 7.499 ( -1.477 14.134 2.398) 14.412 8.474 ( 0.280 19.327 -0.242) 19.330 8.474 ( 0.280 19.327 0.242) 19.330 8.545 ( -1.693 19.684 -1.389) 19.805 8.545 ( -1.693 19.684 1.389) 19.805 9.725 ( -0.367 -7.735 -1.224) 7.840 9.725 ( -0.367 -7.735 1.224) 7.840 9.836 ( 0.792 -8.365 -1.301) 8.503 9.836 ( 0.792 -8.365 1.301) 8.503 10.312 ( 3.247 -5.694 -0.555) 6.578 10.312 ( 3.247 -5.694 0.555) 6.578 10.437 ( 0.563 -6.582 -0.842) 6.659 10.437 ( 0.563 -6.582 0.842) 6.659 11.821 ( 0.447 -3.759 -0.245) 3.793 11.821 ( 0.447 -3.759 0.245) 3.793 11.866 ( 0.054 -4.532 -0.465) 4.556 11.866 ( 0.054 -4.532 0.465) 4.556 13.870 ( 0.178 -8.142 -0.944) 8.198 13.870 ( 0.178 -8.142 0.944) 8.198 13.896 ( -0.383 -8.791 -0.949) 8.850 13.896 ( -0.383 -8.791 0.949) 8.850 25.662 ( 1.138 4.872 -2.414) 5.555 25.662 ( 1.138 4.872 2.414) 5.555 25.858 ( -2.109 5.577 -7.693) 9.733 25.858 ( -2.109 5.577 7.693) 9.733 26.735 ( 1.125 -0.354 -1.011) 1.553 26.735 ( 1.125 -0.354 1.011) 1.553 27.040 ( -2.677 -6.880 -3.379) 8.119 27.040 ( -2.677 -6.880 3.379) 8.119 ======================= Grid point 114 (39/45) ======================= q-point: ( 0.40 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 3.330 5.278 -5.978) 8.642 1.081 ( 3.330 5.278 5.978) 8.642 1.196 ( -0.766 7.811 -4.095) 8.852 1.196 ( -0.766 7.811 4.095) 8.852 1.443 ( 7.536 4.447 -7.437) 11.484 1.443 ( 7.536 4.447 7.437) 11.484 1.568 ( -3.564 9.033 -3.820) 10.435 1.568 ( -3.564 9.033 3.820) 10.435 1.697 ( 1.384 2.114 -2.338) 3.442 1.697 ( 1.384 2.114 2.338) 3.442 1.822 ( -0.312 7.377 -0.532) 7.403 1.822 ( -0.312 7.377 0.532) 7.403 2.014 ( 0.273 7.491 -3.401) 8.232 2.014 ( 0.273 7.491 3.401) 8.232 2.051 ( -1.669 8.144 -2.348) 8.638 2.051 ( -1.669 8.144 2.348) 8.638 2.288 ( 1.053 11.512 -2.008) 11.734 2.288 ( 1.053 11.512 2.008) 11.734 2.353 ( -3.581 9.944 -4.245) 11.390 2.353 ( -3.581 9.944 4.245) 11.390 2.636 ( 0.553 5.742 -2.710) 6.373 2.636 ( 0.553 5.742 2.710) 6.373 2.660 ( -1.671 10.464 -2.303) 10.844 2.660 ( -1.671 10.464 2.303) 10.844 2.997 ( -0.016 19.664 -0.163) 19.664 2.997 ( -0.016 19.664 0.163) 19.664 3.106 ( -0.073 10.460 -1.918) 10.635 3.106 ( -0.073 10.460 1.918) 10.635 3.459 ( -0.582 -6.035 -0.583) 6.091 3.459 ( -0.582 -6.035 0.583) 6.091 3.534 ( -0.977 -3.441 -0.311) 3.590 3.534 ( -0.977 -3.441 0.311) 3.590 3.889 ( -0.402 2.600 -0.440) 2.668 3.889 ( -0.402 2.600 0.440) 2.668 4.024 ( -1.600 2.842 -1.013) 3.415 4.024 ( -1.600 2.842 1.013) 3.415 4.492 ( 1.268 -3.144 -2.207) 4.045 4.492 ( 1.268 -3.144 2.207) 4.045 4.530 ( -1.489 -2.834 -2.431) 4.020 4.530 ( -1.489 -2.834 2.431) 4.020 4.766 ( 3.096 -5.863 -4.659) 8.103 4.766 ( 3.096 -5.863 4.659) 8.103 4.817 ( -1.145 -4.470 -4.610) 6.522 4.817 ( -1.145 -4.470 4.610) 6.522 5.351 ( 0.112 2.125 -1.399) 2.547 5.351 ( 0.112 2.125 1.399) 2.547 5.361 ( -0.172 -1.880 -0.165) 1.895 5.361 ( -0.172 -1.880 0.165) 1.895 5.732 ( 0.537 4.298 -0.551) 4.366 5.732 ( 0.537 4.298 0.551) 4.366 5.838 ( -0.750 1.652 -0.757) 1.965 5.838 ( -0.750 1.652 0.757) 1.965 7.415 ( 0.509 14.790 -0.278) 14.802 7.415 ( 0.509 14.790 0.278) 14.802 7.468 ( -1.150 14.942 -0.983) 15.018 7.468 ( -1.150 14.942 0.983) 15.018 8.484 ( 0.766 19.475 -0.210) 19.491 8.484 ( 0.766 19.475 0.210) 19.491 8.510 ( -1.497 19.952 -0.241) 20.010 8.510 ( -1.497 19.952 0.241) 20.010 9.720 ( -0.129 -8.267 -0.413) 8.279 9.720 ( -0.129 -8.267 0.413) 8.279 9.848 ( 0.307 -8.446 -0.569) 8.470 9.848 ( 0.307 -8.446 0.569) 8.470 10.378 ( 2.311 -6.668 -0.199) 7.060 10.378 ( 2.311 -6.668 0.199) 7.060 10.444 ( -0.058 -6.291 -0.541) 6.315 10.444 ( -0.058 -6.291 0.541) 6.315 11.830 ( 0.308 -3.872 -0.114) 3.886 11.830 ( 0.308 -3.872 0.114) 3.886 11.866 ( 0.000 -4.421 -0.209) 4.426 11.866 ( 0.000 -4.421 0.209) 4.426 13.874 ( 0.237 -8.411 -0.693) 8.443 13.874 ( 0.237 -8.411 0.693) 8.443 13.887 ( -0.354 -8.493 -0.682) 8.527 13.887 ( -0.354 -8.493 0.682) 8.527 25.691 ( 1.292 5.402 -1.880) 5.863 25.691 ( 1.292 5.402 1.880) 5.863 25.810 ( -1.880 6.019 -3.815) 7.370 25.810 ( -1.880 6.019 3.815) 7.370 26.762 ( 1.108 -1.494 -0.203) 1.872 26.762 ( 1.108 -1.494 0.203) 1.872 26.984 ( -1.989 -5.745 -1.648) 6.299 26.984 ( -1.989 -5.745 1.648) 6.299 ======================= Grid point 120 (40/45) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 0.000 8.221 -7.426) 11.078 1.051 ( 0.000 8.221 7.426) 11.078 1.294 ( 0.000 9.051 -4.820) 10.254 1.294 ( 0.000 9.051 4.820) 10.254 1.512 ( 0.000 10.278 -3.656) 10.909 1.512 ( 0.000 10.278 3.656) 10.909 1.640 ( 0.000 2.176 -2.007) 2.960 1.640 ( 0.000 2.176 2.007) 2.960 1.790 ( 0.000 -0.161 -2.579) 2.584 1.790 ( 0.000 -0.161 2.579) 2.584 1.943 ( 0.000 2.597 -0.308) 2.615 1.943 ( 0.000 2.597 0.308) 2.615 2.043 ( 0.000 1.794 -7.564) 7.774 2.043 ( 0.000 1.794 7.564) 7.774 2.199 ( 0.000 2.043 -1.608) 2.600 2.199 ( 0.000 2.043 1.608) 2.600 2.463 ( 0.000 3.216 -3.950) 5.093 2.463 ( 0.000 3.216 3.950) 5.093 2.592 ( 0.000 1.794 -1.511) 2.346 2.592 ( 0.000 1.794 1.511) 2.346 2.679 ( 0.000 2.039 -0.293) 2.060 2.679 ( 0.000 2.039 0.293) 2.060 2.780 ( 0.000 -0.586 -0.486) 0.761 2.780 ( 0.000 -0.586 0.486) 0.761 3.235 ( 0.000 1.743 -0.295) 1.767 3.235 ( 0.000 1.743 0.295) 1.767 3.270 ( 0.000 7.516 -0.874) 7.567 3.270 ( 0.000 7.516 0.874) 7.567 3.428 ( 0.000 2.504 -2.483) 3.526 3.428 ( 0.000 2.504 2.483) 3.526 3.574 ( 0.000 -0.967 -1.624) 1.890 3.574 ( 0.000 -0.967 1.624) 1.890 3.994 ( 0.000 4.255 -0.805) 4.331 3.994 ( 0.000 4.255 0.805) 4.331 4.115 ( 0.000 -0.853 -1.471) 1.701 4.115 ( 0.000 -0.853 1.471) 1.701 4.426 ( 0.000 -1.543 -0.779) 1.728 4.426 ( 0.000 -1.543 0.779) 1.728 4.510 ( 0.000 -2.705 -0.787) 2.818 4.510 ( 0.000 -2.705 0.787) 2.818 4.591 ( 0.000 -1.243 -4.269) 4.446 4.591 ( 0.000 -1.243 4.269) 4.446 4.790 ( 0.000 1.275 -3.655) 3.871 4.790 ( 0.000 1.275 3.655) 3.871 5.363 ( 0.000 0.573 -0.831) 1.010 5.363 ( 0.000 0.573 0.831) 1.010 5.376 ( 0.000 0.827 -3.006) 3.118 5.376 ( 0.000 0.827 3.006) 3.118 5.797 ( 0.000 3.455 -0.152) 3.458 5.797 ( 0.000 3.455 0.152) 3.458 5.863 ( 0.000 -0.589 -0.340) 0.680 5.863 ( 0.000 -0.589 0.340) 0.680 7.702 ( 0.000 13.089 -0.190) 13.090 7.702 ( 0.000 13.089 0.190) 13.090 7.759 ( 0.000 9.717 -1.423) 9.821 7.759 ( 0.000 9.717 1.423) 9.821 8.859 ( 0.000 17.111 -0.197) 17.112 8.859 ( 0.000 17.111 0.197) 17.112 8.938 ( 0.000 15.866 -0.645) 15.879 8.938 ( 0.000 15.866 0.645) 15.879 9.559 ( 0.000 -8.981 -0.308) 8.986 9.559 ( 0.000 -8.981 0.308) 8.986 9.629 ( 0.000 -10.478 -0.629) 10.497 9.629 ( 0.000 -10.478 0.629) 10.497 10.196 ( 0.000 -2.024 -0.899) 2.214 10.196 ( 0.000 -2.024 0.899) 2.214 10.301 ( 0.000 -5.545 -0.598) 5.577 10.301 ( 0.000 -5.545 0.598) 5.577 11.751 ( 0.000 -2.314 -0.114) 2.317 11.751 ( 0.000 -2.314 0.114) 2.317 11.779 ( 0.000 -3.519 -0.347) 3.536 11.779 ( 0.000 -3.519 0.347) 3.536 13.711 ( 0.000 -6.445 -0.558) 6.469 13.711 ( 0.000 -6.445 0.558) 6.469 13.726 ( 0.000 -7.269 -0.522) 7.288 13.726 ( 0.000 -7.269 0.522) 7.288 25.740 ( 0.000 3.950 -1.170) 4.119 25.740 ( 0.000 3.950 1.170) 4.119 25.924 ( 0.000 -0.257 -4.939) 4.946 25.924 ( 0.000 -0.257 4.939) 4.946 26.745 ( 0.000 2.007 -3.261) 3.829 26.745 ( 0.000 2.007 3.261) 3.829 26.931 ( 0.000 -6.117 -4.329) 7.494 26.931 ( 0.000 -6.117 4.329) 7.494 ======================= Grid point 122 (41/45) ======================= q-point: ( 0.20 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 6.369 7.924 -5.650) 11.631 1.135 ( 6.369 7.924 5.650) 11.631 1.311 ( 1.993 7.624 -4.242) 8.949 1.311 ( 1.993 7.624 4.242) 8.949 1.510 ( 0.139 9.980 -3.974) 10.743 1.510 ( 0.139 9.980 3.974) 10.743 1.662 ( 1.616 2.378 -2.809) 4.020 1.662 ( 1.616 2.378 2.809) 4.020 1.776 ( -1.348 -0.202 -3.238) 3.513 1.776 ( -1.348 -0.202 3.238) 3.513 1.919 ( -1.315 3.408 -1.495) 3.947 1.919 ( -1.315 3.408 1.495) 3.947 2.078 ( 2.439 2.368 -5.931) 6.836 2.078 ( 2.439 2.368 5.931) 6.836 2.194 ( -0.468 2.464 -1.448) 2.896 2.194 ( -0.468 2.464 1.448) 2.896 2.445 ( -1.466 3.295 -2.717) 4.515 2.445 ( -1.466 3.295 2.717) 4.515 2.556 ( -3.524 0.726 -2.167) 4.201 2.556 ( -3.524 0.726 2.167) 4.201 2.669 ( -0.378 2.647 -0.496) 2.719 2.669 ( -0.378 2.647 0.496) 2.719 2.782 ( -0.138 -0.879 -0.671) 1.115 2.782 ( -0.138 -0.879 0.671) 1.115 3.248 ( 1.275 2.430 -0.334) 2.765 3.248 ( 1.275 2.430 0.334) 2.765 3.286 ( 1.304 7.446 -0.925) 7.616 3.286 ( 1.304 7.446 0.925) 7.616 3.415 ( -1.106 2.158 -2.265) 3.318 3.415 ( -1.106 2.158 2.265) 3.318 3.542 ( -2.778 -0.517 -1.220) 3.078 3.542 ( -2.778 -0.517 1.220) 3.078 3.981 ( -1.057 4.218 -0.689) 4.402 3.981 ( -1.057 4.218 0.689) 4.402 4.091 ( -1.829 -0.374 -1.270) 2.258 4.091 ( -1.829 -0.374 1.270) 2.258 4.427 ( 0.312 -1.578 -0.351) 1.646 4.427 ( 0.312 -1.578 0.351) 1.646 4.503 ( -0.799 -2.573 -0.977) 2.866 4.503 ( -0.799 -2.573 0.977) 2.866 4.623 ( 2.832 -1.306 -3.702) 4.840 4.623 ( 2.832 -1.306 3.702) 4.840 4.792 ( -0.161 0.790 -3.415) 3.509 4.792 ( -0.161 0.790 3.415) 3.509 5.356 ( -0.465 0.448 -0.600) 0.881 5.356 ( -0.465 0.448 0.600) 0.881 5.376 ( -0.049 0.673 -2.330) 2.426 5.376 ( -0.049 0.673 2.330) 2.426 5.802 ( 0.463 3.328 -0.300) 3.374 5.802 ( 0.463 3.328 0.300) 3.374 5.861 ( -0.137 -0.220 -0.469) 0.536 5.861 ( -0.137 -0.220 0.469) 0.536 7.702 ( 0.027 12.901 -0.257) 12.903 7.702 ( 0.027 12.901 0.257) 12.903 7.753 ( -0.505 10.220 -1.145) 10.296 7.753 ( -0.505 10.220 1.145) 10.296 8.861 ( 0.261 17.035 -0.240) 17.039 8.861 ( 0.261 17.035 0.240) 17.039 8.926 ( -0.972 16.356 -0.391) 16.390 8.926 ( -0.972 16.356 0.391) 16.390 9.548 ( -0.818 -9.016 -0.295) 9.058 9.548 ( -0.818 -9.016 0.295) 9.058 9.637 ( 0.514 -10.828 -0.632) 10.858 9.637 ( 0.514 -10.828 0.632) 10.858 10.225 ( 2.422 -2.452 -0.584) 3.496 10.225 ( 2.422 -2.452 0.584) 3.496 10.311 ( 0.806 -5.360 -0.523) 5.446 10.311 ( 0.806 -5.360 0.523) 5.446 11.756 ( 0.359 -2.359 -0.106) 2.388 11.756 ( 0.359 -2.359 0.106) 2.388 11.781 ( 0.158 -3.462 -0.295) 3.478 11.781 ( 0.158 -3.462 0.295) 3.478 13.712 ( 0.008 -6.515 -0.507) 6.535 13.712 ( 0.008 -6.515 0.507) 6.535 13.724 ( -0.165 -7.171 -0.470) 7.188 13.724 ( -0.165 -7.171 0.470) 7.188 25.754 ( 1.342 3.963 -1.387) 4.408 25.754 ( 1.342 3.963 1.387) 4.408 25.911 ( -1.186 0.266 -4.458) 4.621 25.911 ( -1.186 0.266 4.458) 4.621 26.745 ( 0.049 1.474 -2.535) 2.933 26.745 ( 0.049 1.474 2.535) 2.933 26.909 ( -1.843 -5.787 -3.718) 7.122 26.909 ( -1.843 -5.787 3.718) 7.122 ======================= Grid point 124 (42/45) ======================= q-point: ( 0.40 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 1.873 8.437 -2.176) 8.912 1.227 ( 1.873 8.437 2.176) 8.912 1.367 ( 1.828 6.660 -2.099) 7.218 1.367 ( 1.828 6.660 2.099) 7.218 1.548 ( 3.670 6.770 -3.886) 8.626 1.548 ( 3.670 6.770 3.886) 8.626 1.673 ( -1.224 1.423 -1.497) 2.401 1.673 ( -1.224 1.423 1.497) 2.401 1.748 ( -0.692 3.744 -2.540) 4.577 1.748 ( -0.692 3.744 2.540) 4.577 1.908 ( 0.062 2.073 -0.950) 2.281 1.908 ( 0.062 2.073 0.950) 2.281 2.124 ( 1.786 3.373 -3.659) 5.287 2.124 ( 1.786 3.373 3.659) 5.287 2.176 ( -1.244 3.752 -0.317) 3.966 2.176 ( -1.244 3.752 0.317) 3.966 2.422 ( -0.283 2.614 -0.318) 2.648 2.422 ( -0.283 2.614 0.318) 2.648 2.472 ( -3.406 1.264 -1.373) 3.884 2.472 ( -3.406 1.264 1.373) 3.884 2.670 ( 0.243 2.084 -0.535) 2.165 2.670 ( 0.243 2.084 0.535) 2.165 2.772 ( -0.531 -1.104 -0.462) 1.309 2.772 ( -0.531 -1.104 0.462) 1.309 3.284 ( 1.872 3.930 -0.830) 4.432 3.284 ( 1.872 3.930 0.830) 4.432 3.310 ( 0.456 6.930 -1.538) 7.113 3.310 ( 0.456 6.930 1.538) 7.113 3.389 ( -1.119 1.699 -1.525) 2.543 3.389 ( -1.119 1.699 1.525) 2.543 3.484 ( -1.993 -0.194 -0.450) 2.053 3.484 ( -1.993 -0.194 0.450) 2.053 3.961 ( -0.618 4.133 -0.301) 4.190 3.961 ( -0.618 4.133 0.301) 4.190 4.059 ( -0.948 0.379 -0.549) 1.159 4.059 ( -0.948 0.379 0.549) 1.159 4.443 ( 1.179 -1.754 -0.732) 2.236 4.443 ( 1.179 -1.754 0.732) 2.236 4.478 ( -1.492 -2.258 -0.992) 2.883 4.478 ( -1.492 -2.258 0.992) 2.883 4.691 ( 3.013 -0.858 -2.572) 4.054 4.691 ( 3.013 -0.858 2.572) 4.054 4.773 ( -1.585 -0.484 -2.564) 3.053 4.773 ( -1.585 -0.484 2.564) 3.053 5.350 ( -0.071 0.467 -0.306) 0.562 5.350 ( -0.071 0.467 0.306) 0.562 5.373 ( -0.169 0.294 -0.997) 1.053 5.373 ( -0.169 0.294 0.997) 1.053 5.811 ( 0.268 3.088 -0.195) 3.105 5.811 ( 0.268 3.088 0.195) 3.105 5.859 ( -0.081 0.398 -0.265) 0.485 5.859 ( -0.081 0.398 0.265) 0.485 7.703 ( 0.040 12.479 -0.168) 12.480 7.703 ( 0.040 12.479 0.168) 12.480 7.743 ( -0.328 11.134 -0.447) 11.147 7.743 ( -0.328 11.134 0.447) 11.147 8.869 ( 0.366 16.695 -0.196) 16.701 8.869 ( 0.366 16.695 0.196) 16.701 8.906 ( -0.771 17.284 -0.092) 17.302 8.906 ( -0.771 17.284 0.092) 17.302 9.534 ( -0.368 -9.157 -0.111) 9.165 9.534 ( -0.368 -9.157 0.111) 9.165 9.644 ( 0.197 -11.236 -0.265) 11.241 9.644 ( 0.197 -11.236 0.265) 11.241 10.273 ( 1.636 -3.208 -0.120) 3.603 10.273 ( 1.636 -3.208 0.120) 3.603 10.324 ( 0.301 -4.977 -0.260) 4.993 10.324 ( 0.301 -4.977 0.260) 4.993 11.763 ( 0.234 -2.442 -0.053) 2.454 11.763 ( 0.234 -2.442 0.053) 2.454 11.784 ( 0.082 -3.359 -0.126) 3.362 11.784 ( 0.082 -3.359 0.126) 3.362 13.712 ( 0.014 -6.662 -0.254) 6.667 13.712 ( 0.014 -6.662 0.254) 6.667 13.721 ( -0.110 -6.983 -0.236) 6.988 13.721 ( -0.110 -6.983 0.236) 6.988 25.788 ( 1.477 4.004 -1.315) 4.466 25.788 ( 1.477 4.004 1.315) 4.466 25.881 ( -1.390 1.128 -2.504) 3.078 25.881 ( -1.390 1.128 2.504) 3.078 26.749 ( 0.260 0.413 -0.874) 1.001 26.749 ( 0.260 0.413 0.874) 1.001 26.871 ( -1.349 -5.122 -1.628) 5.541 26.871 ( -1.349 -5.122 1.628) 5.541 ======================= Grid point 130 (43/45) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 -0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 -0.000 0.000) 0.000 1.717 ( 0.000 0.000 -0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 -0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 -0.000 0.000) 0.000 3.502 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 4.060 ( 0.000 0.000 0.000) 0.000 4.060 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 -0.000 0.000) 0.000 4.084 ( 0.000 -0.000 0.000) 0.000 4.411 ( 0.000 0.000 0.000) 0.000 4.411 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 5.375 ( 0.000 -0.000 0.000) 0.000 5.375 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 -0.000 -0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.842 ( 0.000 -0.000 0.000) 0.000 5.842 ( 0.000 0.000 0.000) 0.000 5.846 ( 0.000 0.000 0.000) 0.000 5.846 ( 0.000 0.000 0.000) 0.000 7.855 ( 0.000 0.000 0.000) 0.000 7.855 ( 0.000 0.000 0.000) 0.000 7.864 ( 0.000 0.000 0.000) 0.000 7.864 ( 0.000 0.000 0.000) 0.000 9.072 ( 0.000 0.000 0.000) 0.000 9.072 ( 0.000 0.000 0.000) 0.000 9.125 ( 0.000 0.000 0.000) 0.000 9.125 ( 0.000 0.000 0.000) 0.000 9.442 ( 0.000 0.000 0.000) 0.000 9.442 ( 0.000 0.000 0.000) 0.000 9.477 ( 0.000 0.000 0.000) 0.000 9.477 ( 0.000 0.000 0.000) 0.000 10.186 ( 0.000 0.000 0.000) 0.000 10.186 ( 0.000 0.000 0.000) 0.000 10.232 ( 0.000 -0.000 0.000) 0.000 10.232 ( 0.000 0.000 0.000) 0.000 11.731 ( 0.000 -0.000 0.000) 0.000 11.731 ( 0.000 0.000 0.000) 0.000 11.737 ( 0.000 -0.000 0.000) 0.000 11.737 ( 0.000 0.000 0.000) 0.000 13.643 ( 0.000 -0.000 0.000) 0.000 13.643 ( 0.000 0.000 0.000) 0.000 13.643 ( 0.000 -0.000 -0.000) 0.000 13.643 ( 0.000 0.000 -0.000) 0.000 25.788 ( 0.000 0.000 0.000) 0.000 25.788 ( 0.000 0.000 0.000) 0.000 25.910 ( 0.000 0.000 0.000) 0.000 25.910 ( 0.000 0.000 0.000) 0.000 26.788 ( 0.000 0.000 0.000) 0.000 26.788 ( 0.000 -0.000 0.000) 0.000 26.846 ( 0.000 0.000 0.000) 0.000 26.846 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 134 (44/45) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 6.720 0.000 0.000) 6.720 1.228 ( 6.720 0.000 0.000) 6.720 1.407 ( -0.133 -0.000 0.000) 0.133 1.407 ( -0.133 0.000 0.000) 0.133 1.640 ( -0.580 0.000 0.000) 0.580 1.640 ( -0.580 0.000 0.000) 0.580 1.708 ( -0.805 -0.000 0.000) 0.805 1.708 ( -0.805 -0.000 0.000) 0.805 1.730 ( 2.737 0.000 0.000) 2.737 1.730 ( 2.737 0.000 0.000) 2.737 1.961 ( -0.682 0.000 0.000) 0.682 1.961 ( -0.682 0.000 0.000) 0.682 2.116 ( 1.580 0.000 -0.000) 1.580 2.116 ( 1.580 0.000 0.000) 1.580 2.200 ( 0.770 -0.000 0.000) 0.770 2.200 ( 0.770 0.000 0.000) 0.770 2.480 ( -1.345 -0.000 0.000) 1.345 2.480 ( -1.345 0.000 0.000) 1.345 2.517 ( -3.128 0.000 0.000) 3.128 2.517 ( -3.128 0.000 0.000) 3.128 2.715 ( -0.635 0.000 0.000) 0.635 2.715 ( -0.635 0.000 0.000) 0.635 2.755 ( -1.097 0.000 0.000) 1.097 2.755 ( -1.097 0.000 0.000) 1.097 3.251 ( 1.530 0.000 -0.000) 1.530 3.251 ( 1.530 0.000 0.000) 1.530 3.331 ( 0.701 0.000 0.000) 0.701 3.331 ( 0.701 0.000 0.000) 0.701 3.490 ( -0.980 -0.000 -0.000) 0.980 3.490 ( -0.980 0.000 0.000) 0.980 3.528 ( -2.047 0.000 0.000) 2.047 3.528 ( -2.047 0.000 0.000) 2.047 4.052 ( -0.750 -0.000 0.000) 0.750 4.052 ( -0.750 -0.000 0.000) 0.750 4.062 ( -1.683 0.000 0.000) 1.683 4.062 ( -1.683 0.000 0.000) 1.683 4.412 ( 0.181 0.000 0.000) 0.181 4.412 ( 0.181 0.000 0.000) 0.181 4.472 ( -0.633 -0.000 -0.000) 0.633 4.472 ( -0.633 -0.000 0.000) 0.633 4.619 ( 2.906 0.000 0.000) 2.906 4.619 ( 2.906 0.000 0.000) 2.906 4.808 ( -0.672 0.000 0.000) 0.672 4.808 ( -0.672 0.000 0.000) 0.672 5.366 ( -0.580 0.000 -0.000) 0.580 5.366 ( -0.580 0.000 0.000) 0.580 5.380 ( -0.201 -0.000 -0.000) 0.201 5.380 ( -0.201 0.000 0.000) 0.201 5.847 ( 0.397 -0.000 0.000) 0.397 5.847 ( 0.397 0.000 0.000) 0.397 5.848 ( 0.143 -0.000 0.000) 0.143 5.848 ( 0.143 0.000 -0.000) 0.143 7.855 ( -0.027 0.000 0.000) 0.027 7.855 ( -0.027 0.000 0.000) 0.027 7.862 ( -0.177 -0.000 0.000) 0.177 7.862 ( -0.177 -0.000 0.000) 0.177 9.075 ( 0.309 0.000 0.000) 0.309 9.075 ( 0.309 0.000 0.000) 0.309 9.118 ( -0.657 0.000 0.000) 0.657 9.118 ( -0.657 0.000 0.000) 0.657 9.442 ( 0.037 -0.000 0.000) 0.037 9.442 ( 0.037 0.000 0.000) 0.037 9.469 ( -0.671 0.000 0.000) 0.671 9.469 ( -0.671 0.000 0.000) 0.671 10.210 ( 1.972 -0.000 -0.000) 1.972 10.210 ( 1.972 0.000 0.000) 1.972 10.245 ( 1.046 0.000 0.000) 1.046 10.245 ( 1.046 0.000 0.000) 1.046 11.735 ( 0.312 -0.000 0.000) 0.312 11.735 ( 0.312 0.000 0.000) 0.312 11.740 ( 0.217 -0.000 0.000) 0.217 11.740 ( 0.217 0.000 0.000) 0.217 13.643 ( -0.066 -0.313 -0.043) 0.323 13.643 ( -0.066 -0.313 0.043) 0.323 13.643 ( -0.066 0.313 -0.043) 0.323 13.643 ( -0.066 0.313 0.043) 0.323 25.803 ( 1.352 0.000 0.000) 1.352 25.803 ( 1.352 0.000 0.000) 1.352 25.903 ( -0.721 0.000 0.000) 0.721 25.903 ( -0.721 0.000 0.000) 0.721 26.782 ( -0.439 -0.000 0.000) 0.439 26.782 ( -0.439 -0.000 0.000) 0.439 26.827 ( -1.574 -0.000 0.000) 1.574 26.827 ( -1.574 0.000 0.000) 1.574 ======================= Grid point 138 (45/45) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 4.275 -0.000 0.000) 4.275 1.357 ( 4.275 0.000 0.000) 4.275 1.401 ( -0.682 -0.000 0.000) 0.682 1.401 ( -0.682 0.000 0.000) 0.682 1.647 ( 1.384 0.000 0.000) 1.384 1.647 ( 1.384 0.000 0.000) 1.384 1.683 ( -1.654 -0.000 0.000) 1.654 1.683 ( -1.654 0.000 0.000) 1.654 1.813 ( 5.104 -0.000 0.000) 5.104 1.813 ( 5.104 0.000 0.000) 5.104 1.915 ( -3.903 -0.000 0.000) 3.903 1.915 ( -3.903 0.000 0.000) 3.903 2.161 ( 2.623 0.000 -0.000) 2.623 2.161 ( 2.623 0.000 0.000) 2.623 2.205 ( -0.954 -0.000 0.000) 0.954 2.205 ( -0.954 0.000 0.000) 0.954 2.451 ( -1.128 -0.000 -0.000) 1.128 2.451 ( -1.128 -0.000 0.000) 1.128 2.454 ( -1.939 0.000 -0.000) 1.939 2.454 ( -1.939 0.000 0.000) 1.939 2.708 ( 0.211 0.000 0.000) 0.211 2.708 ( 0.211 0.000 0.000) 0.211 2.726 ( -1.392 -0.000 0.000) 1.392 2.726 ( -1.392 0.000 0.000) 1.392 3.293 ( 2.323 0.000 0.000) 2.323 3.293 ( 2.323 0.000 0.000) 2.323 3.333 ( -0.990 0.000 0.000) 0.990 3.333 ( -0.990 0.000 0.000) 0.990 3.473 ( -0.351 -0.000 -0.000) 0.351 3.473 ( -0.351 -0.000 0.000) 0.351 3.484 ( -1.552 0.000 0.000) 1.552 3.484 ( -1.552 0.000 0.000) 1.552 4.034 ( -0.689 -0.000 0.000) 0.689 4.034 ( -0.689 0.000 0.000) 0.689 4.035 ( -0.634 -0.000 -0.000) 0.634 4.035 ( -0.634 0.000 0.000) 0.634 4.424 ( 1.033 0.000 0.000) 1.033 4.424 ( 1.033 0.000 0.000) 1.033 4.450 ( -1.331 -0.000 -0.000) 1.331 4.450 ( -1.331 -0.000 0.000) 1.331 4.695 ( 4.087 -0.000 0.000) 4.087 4.695 ( 4.087 0.000 0.000) 4.087 4.772 ( -2.908 0.000 0.000) 2.908 4.772 ( -2.908 0.000 0.000) 2.908 5.361 ( 0.211 0.000 -0.000) 0.211 5.361 ( 0.211 0.000 0.000) 0.211 5.371 ( -0.568 -0.000 -0.000) 0.568 5.371 ( -0.568 0.000 0.000) 0.568 5.852 ( 0.198 -0.000 0.000) 0.198 5.852 ( 0.198 0.000 0.000) 0.198 5.853 ( 0.112 -0.000 0.000) 0.112 5.853 ( 0.112 0.000 0.000) 0.112 7.855 ( 0.060 0.000 0.000) 0.060 7.855 ( 0.060 0.000 0.000) 0.060 7.858 ( -0.185 -0.000 0.000) 0.185 7.858 ( -0.185 -0.000 0.000) 0.185 9.085 ( 0.659 -0.000 0.000) 0.659 9.085 ( 0.659 -0.000 0.000) 0.659 9.101 ( -0.866 0.000 0.000) 0.866 9.101 ( -0.866 0.000 0.000) 0.866 9.445 ( 0.272 -0.000 0.000) 0.272 9.445 ( 0.272 -0.000 0.000) 0.272 9.454 ( -0.626 0.000 0.000) 0.626 9.454 ( -0.626 0.000 0.000) 0.626 10.250 ( 1.509 -0.000 0.000) 1.509 10.250 ( 1.509 0.000 0.000) 1.509 10.263 ( 0.308 -0.000 0.000) 0.308 10.263 ( 0.308 0.000 0.000) 0.308 11.741 ( 0.252 -0.000 0.000) 0.252 11.741 ( 0.252 0.000 0.000) 0.252 11.743 ( 0.072 -0.000 0.000) 0.072 11.743 ( 0.072 0.000 0.000) 0.072 13.641 ( -0.041 -0.271 -0.017) 0.274 13.641 ( -0.041 -0.271 0.017) 0.274 13.641 ( -0.041 0.271 -0.017) 0.274 13.641 ( -0.041 0.271 0.017) 0.274 25.839 ( 2.020 0.000 0.000) 2.020 25.839 ( 2.020 0.000 0.000) 2.020 25.879 ( -1.616 0.000 0.000) 1.616 25.879 ( -1.616 0.000 0.000) 1.616 26.777 ( 0.140 -0.000 0.000) 0.140 26.777 ( 0.140 0.000 0.000) 0.140 26.793 ( -1.398 -0.000 -0.000) 1.398 26.793 ( -1.398 0.000 0.000) 1.398 =================== 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 3/13440 10.0 48.834 47.004 38.643 0.000 0.000 0.000 3/13440 20.0 11.535 16.626 9.957 0.000 0.000 0.000 3/13440 30.0 5.603 10.185 5.046 0.000 0.000 0.000 3/13440 40.0 3.594 7.318 3.302 0.000 0.000 0.000 3/13440 50.0 2.632 5.725 2.444 0.000 0.000 0.000 3/13440 60.0 2.077 4.735 1.942 0.000 0.000 0.000 3/13440 70.0 1.719 4.070 1.614 0.000 0.000 0.000 3/13440 80.0 1.469 3.597 1.384 0.000 0.000 0.000 3/13440 90.0 1.284 3.242 1.212 0.000 0.000 0.000 3/13440 100.0 1.142 2.965 1.080 0.000 0.000 0.000 3/13440 110.0 1.030 2.741 0.974 0.000 0.000 0.000 3/13440 120.0 0.938 2.555 0.888 0.000 0.000 0.000 3/13440 130.0 0.861 2.396 0.816 0.000 0.000 0.000 3/13440 140.0 0.797 2.259 0.755 0.000 0.000 0.000 3/13440 150.0 0.741 2.139 0.703 0.000 0.000 0.000 3/13440 160.0 0.693 2.033 0.658 0.000 0.000 0.000 3/13440 170.0 0.651 1.938 0.618 0.000 0.000 0.000 3/13440 180.0 0.614 1.852 0.583 0.000 0.000 0.000 3/13440 190.0 0.581 1.774 0.552 0.000 0.000 0.000 3/13440 200.0 0.552 1.703 0.524 0.000 0.000 0.000 3/13440 210.0 0.525 1.638 0.498 0.000 0.000 0.000 3/13440 220.0 0.501 1.578 0.475 0.000 0.000 0.000 3/13440 230.0 0.479 1.522 0.455 0.000 0.000 0.000 3/13440 240.0 0.459 1.470 0.436 0.000 0.000 0.000 3/13440 250.0 0.440 1.422 0.418 0.000 0.000 0.000 3/13440 260.0 0.423 1.378 0.402 0.000 0.000 0.000 3/13440 270.0 0.408 1.336 0.387 0.000 0.000 0.000 3/13440 280.0 0.393 1.296 0.373 0.000 0.000 0.000 3/13440 290.0 0.379 1.259 0.360 0.000 0.000 0.000 3/13440 300.0 0.367 1.225 0.348 0.000 0.000 0.000 3/13440 310.0 0.355 1.192 0.337 0.000 0.000 0.000 3/13440 320.0 0.344 1.161 0.326 0.000 0.000 0.000 3/13440 330.0 0.333 1.131 0.317 0.000 0.000 0.000 3/13440 340.0 0.324 1.104 0.307 0.000 0.000 0.000 3/13440 350.0 0.314 1.077 0.299 0.000 0.000 0.000 3/13440 360.0 0.306 1.052 0.290 0.000 0.000 0.000 3/13440 370.0 0.298 1.028 0.283 0.000 0.000 0.000 3/13440 380.0 0.290 1.005 0.275 0.000 0.000 0.000 3/13440 390.0 0.282 0.983 0.268 0.000 0.000 0.000 3/13440 400.0 0.275 0.962 0.261 0.000 0.000 0.000 3/13440 410.0 0.269 0.943 0.255 0.000 0.000 0.000 3/13440 420.0 0.262 0.923 0.249 0.000 0.000 0.000 3/13440 430.0 0.256 0.905 0.243 0.000 0.000 0.000 3/13440 440.0 0.250 0.888 0.238 0.000 0.000 0.000 3/13440 450.0 0.245 0.871 0.233 0.000 0.000 0.000 3/13440 460.0 0.240 0.855 0.228 0.000 0.000 0.000 3/13440 470.0 0.234 0.839 0.223 0.000 0.000 0.000 3/13440 480.0 0.230 0.824 0.218 0.000 0.000 0.000 3/13440 490.0 0.225 0.810 0.214 0.000 0.000 0.000 3/13440 500.0 0.220 0.796 0.210 0.000 0.000 0.000 3/13440 510.0 0.216 0.782 0.205 0.000 0.000 0.000 3/13440 520.0 0.212 0.769 0.202 0.000 0.000 0.000 3/13440 530.0 0.208 0.757 0.198 0.000 0.000 0.000 3/13440 540.0 0.204 0.745 0.194 0.000 0.000 0.000 3/13440 550.0 0.201 0.733 0.191 0.000 0.000 0.000 3/13440 560.0 0.197 0.722 0.187 0.000 0.000 0.000 3/13440 570.0 0.194 0.711 0.184 0.000 0.000 0.000 3/13440 580.0 0.190 0.700 0.181 0.000 0.000 0.000 3/13440 590.0 0.187 0.690 0.178 0.000 0.000 0.000 3/13440 600.0 0.184 0.680 0.175 0.000 0.000 0.000 3/13440 610.0 0.181 0.670 0.172 0.000 0.000 0.000 3/13440 620.0 0.178 0.661 0.169 0.000 0.000 0.000 3/13440 630.0 0.175 0.652 0.167 0.000 0.000 0.000 3/13440 640.0 0.173 0.643 0.164 0.000 0.000 0.000 3/13440 650.0 0.170 0.634 0.162 0.000 0.000 0.000 3/13440 660.0 0.167 0.626 0.159 0.000 0.000 0.000 3/13440 670.0 0.165 0.618 0.157 0.000 0.000 0.000 3/13440 680.0 0.162 0.610 0.155 0.000 0.000 0.000 3/13440 690.0 0.160 0.602 0.152 0.000 0.000 0.000 3/13440 700.0 0.158 0.595 0.150 0.000 0.000 0.000 3/13440 710.0 0.156 0.587 0.148 0.000 0.000 0.000 3/13440 720.0 0.153 0.580 0.146 0.000 0.000 0.000 3/13440 730.0 0.151 0.573 0.144 0.000 0.000 0.000 3/13440 740.0 0.149 0.567 0.142 0.000 0.000 0.000 3/13440 750.0 0.147 0.560 0.140 0.000 0.000 0.000 3/13440 760.0 0.145 0.554 0.138 0.000 0.000 0.000 3/13440 770.0 0.144 0.547 0.137 0.000 0.000 0.000 3/13440 780.0 0.142 0.541 0.135 0.000 0.000 0.000 3/13440 790.0 0.140 0.535 0.133 0.000 0.000 0.000 3/13440 800.0 0.138 0.529 0.132 0.000 0.000 0.000 3/13440 810.0 0.137 0.523 0.130 0.000 0.000 0.000 3/13440 820.0 0.135 0.518 0.128 0.000 0.000 0.000 3/13440 830.0 0.133 0.512 0.127 0.000 0.000 0.000 3/13440 840.0 0.132 0.507 0.125 0.000 0.000 0.000 3/13440 850.0 0.130 0.502 0.124 0.000 0.000 0.000 3/13440 860.0 0.129 0.497 0.122 0.000 0.000 0.000 3/13440 870.0 0.127 0.492 0.121 0.000 0.000 0.000 3/13440 880.0 0.126 0.487 0.120 0.000 0.000 0.000 3/13440 890.0 0.124 0.482 0.118 0.000 0.000 0.000 3/13440 900.0 0.123 0.477 0.117 0.000 0.000 0.000 3/13440 910.0 0.122 0.473 0.116 0.000 0.000 0.000 3/13440 920.0 0.120 0.468 0.115 0.000 0.000 0.000 3/13440 930.0 0.119 0.464 0.113 0.000 0.000 0.000 3/13440 940.0 0.118 0.459 0.112 0.000 0.000 0.000 3/13440 950.0 0.117 0.455 0.111 0.000 0.000 0.000 3/13440 960.0 0.115 0.451 0.110 0.000 0.000 0.000 3/13440 970.0 0.114 0.447 0.109 0.000 0.000 0.000 3/13440 980.0 0.113 0.443 0.108 0.000 0.000 0.000 3/13440 990.0 0.112 0.439 0.107 0.000 0.000 0.000 3/13440 1000.0 0.111 0.435 0.105 0.000 0.000 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m584.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:19:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|